--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: NCIA_Rep739x5 references: "10.26434/chemrxiv.13414931": "Kriz, Novacek and Rezac, Chemrxiv preprint, 2020" text: "CCSD(T)/CBS interaction energies for repulsive contacts in extended chemical space" method_geometry: "Non-equilibrium geometries constructed from fozen monomers" method_energy: | Composite CCSD(T)/CBS, CP-corrected, Helgaker extrapolation, frozen core: HF/aug-cc-pV5Z dMP2/aug-cc-pVQZ -> aug-cc-pV5Z dCCSD(T)/heavy-aug-cc-PVTZ units: kcal/mol groups_by: by the type of the interaction groups: - HCNO - PS - Halogens - NobleGases global_setup: job: interaction molecule_a: selection: "auto" charge: 0 multiplicity: 1 molecule_b: selection: "auto" charge: 0 multiplicity: 1 #=============================================================================== # Items #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: 001.01 borane(H) ... borane(H) 1.00 curve: 001.01 curve_name: borane(H) ... borane(H) curve_x: 1.00 shortname: 001.01_1.00_borane_H--borane_H geometry: NCIA_Rep739x5:001.01_100 reference_value: 2.574 group: HCNO tags: "H-H,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.01 borane(H) ... borane(H) 1.05 curve: 001.01 curve_name: borane(H) ... borane(H) curve_x: 1.05 shortname: 001.01_1.05_borane_H--borane_H geometry: NCIA_Rep739x5:001.01_105 reference_value: 1.799 group: HCNO tags: "H-H,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.01 borane(H) ... borane(H) 1.10 curve: 001.01 curve_name: borane(H) ... borane(H) curve_x: 1.10 shortname: 001.01_1.10_borane_H--borane_H geometry: NCIA_Rep739x5:001.01_110 reference_value: 1.224 group: HCNO tags: "H-H,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.01 borane(H) ... borane(H) 1.15 curve: 001.01 curve_name: borane(H) ... borane(H) curve_x: 1.15 shortname: 001.01_1.15_borane_H--borane_H geometry: NCIA_Rep739x5:001.01_115 reference_value: 0.801 group: HCNO tags: "H-H,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.01 borane(H) ... borane(H) 1.25 curve: 001.01 curve_name: borane(H) ... borane(H) curve_x: 1.25 shortname: 001.01_1.25_borane_H--borane_H geometry: NCIA_Rep739x5:001.01_125 reference_value: 0.273 group: HCNO tags: "H-H,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.02 dihydrogen ... borane(H) 1.00 curve: 001.02 curve_name: dihydrogen ... borane(H) curve_x: 1.00 shortname: 001.02_1.00_dihydrogen--borane_H geometry: NCIA_Rep739x5:001.02_100 reference_value: 2.746 group: HCNO tags: "H-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.02 dihydrogen ... borane(H) 1.05 curve: 001.02 curve_name: dihydrogen ... borane(H) curve_x: 1.05 shortname: 001.02_1.05_dihydrogen--borane_H geometry: NCIA_Rep739x5:001.02_105 reference_value: 1.960 group: HCNO tags: "H-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.02 dihydrogen ... borane(H) 1.10 curve: 001.02 curve_name: dihydrogen ... borane(H) curve_x: 1.10 shortname: 001.02_1.10_dihydrogen--borane_H geometry: NCIA_Rep739x5:001.02_110 reference_value: 1.369 group: HCNO tags: "H-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.02 dihydrogen ... borane(H) 1.15 curve: 001.02 curve_name: dihydrogen ... borane(H) curve_x: 1.15 shortname: 001.02_1.15_dihydrogen--borane_H geometry: NCIA_Rep739x5:001.02_115 reference_value: 0.929 group: HCNO tags: "H-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.02 dihydrogen ... borane(H) 1.25 curve: 001.02 curve_name: dihydrogen ... borane(H) curve_x: 1.25 shortname: 001.02_1.25_dihydrogen--borane_H geometry: NCIA_Rep739x5:001.02_125 reference_value: 0.368 group: HCNO tags: "H-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.03 dihydrogen ... dihydrogen 1.00 curve: 001.03 curve_name: dihydrogen ... dihydrogen curve_x: 1.00 shortname: 001.03_1.00_dihydrogen--dihydrogen geometry: NCIA_Rep739x5:001.03_100 reference_value: 2.825 group: HCNO tags: "H-H,scaling1.00,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.03 dihydrogen ... dihydrogen 1.05 curve: 001.03 curve_name: dihydrogen ... dihydrogen curve_x: 1.05 shortname: 001.03_1.05_dihydrogen--dihydrogen geometry: NCIA_Rep739x5:001.03_105 reference_value: 2.088 group: HCNO tags: "H-H,scaling1.05,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.03 dihydrogen ... dihydrogen 1.10 curve: 001.03 curve_name: dihydrogen ... dihydrogen curve_x: 1.10 shortname: 001.03_1.10_dihydrogen--dihydrogen geometry: NCIA_Rep739x5:001.03_110 reference_value: 1.530 group: HCNO tags: "H-H,scaling1.10,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.03 dihydrogen ... dihydrogen 1.15 curve: 001.03 curve_name: dihydrogen ... dihydrogen curve_x: 1.15 shortname: 001.03_1.15_dihydrogen--dihydrogen geometry: NCIA_Rep739x5:001.03_115 reference_value: 1.111 group: HCNO tags: "H-H,scaling1.15,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.03 dihydrogen ... dihydrogen 1.25 curve: 001.03 curve_name: dihydrogen ... dihydrogen curve_x: 1.25 shortname: 001.03_1.25_dihydrogen--dihydrogen geometry: NCIA_Rep739x5:001.03_125 reference_value: 0.564 group: HCNO tags: "H-H,scaling1.25,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.04 ethyne(H) ... borane(H) 1.00 curve: 001.04 curve_name: ethyne(H) ... borane(H) curve_x: 1.00 shortname: 001.04_1.00_ethyne_H--borane_H geometry: NCIA_Rep739x5:001.04_100 reference_value: 2.941 group: HCNO tags: "H-H,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.04 ethyne(H) ... borane(H) 1.05 curve: 001.04 curve_name: ethyne(H) ... borane(H) curve_x: 1.05 shortname: 001.04_1.05_ethyne_H--borane_H geometry: NCIA_Rep739x5:001.04_105 reference_value: 1.990 group: HCNO tags: "H-H,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.04 ethyne(H) ... borane(H) 1.10 curve: 001.04 curve_name: ethyne(H) ... borane(H) curve_x: 1.10 shortname: 001.04_1.10_ethyne_H--borane_H geometry: NCIA_Rep739x5:001.04_110 reference_value: 1.280 group: HCNO tags: "H-H,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.04 ethyne(H) ... borane(H) 1.15 curve: 001.04 curve_name: ethyne(H) ... borane(H) curve_x: 1.15 shortname: 001.04_1.15_ethyne_H--borane_H geometry: NCIA_Rep739x5:001.04_115 reference_value: 0.755 group: HCNO tags: "H-H,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.04 ethyne(H) ... borane(H) 1.25 curve: 001.04 curve_name: ethyne(H) ... borane(H) curve_x: 1.25 shortname: 001.04_1.25_ethyne_H--borane_H geometry: NCIA_Rep739x5:001.04_125 reference_value: 0.097 group: HCNO tags: "H-H,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.05 ethyne(H) ... dihydrogen 1.00 curve: 001.05 curve_name: ethyne(H) ... dihydrogen curve_x: 1.00 shortname: 001.05_1.00_ethyne_H--dihydrogen geometry: NCIA_Rep739x5:001.05_100 reference_value: 2.755 group: HCNO tags: "H-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 001.05 ethyne(H) ... dihydrogen 1.05 curve: 001.05 curve_name: ethyne(H) ... dihydrogen curve_x: 1.05 shortname: 001.05_1.05_ethyne_H--dihydrogen geometry: NCIA_Rep739x5:001.05_105 reference_value: 2.042 group: HCNO tags: "H-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 001.05 ethyne(H) ... dihydrogen 1.10 curve: 001.05 curve_name: ethyne(H) ... dihydrogen curve_x: 1.10 shortname: 001.05_1.10_ethyne_H--dihydrogen geometry: NCIA_Rep739x5:001.05_110 reference_value: 1.509 group: HCNO tags: "H-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 001.05 ethyne(H) ... dihydrogen 1.15 curve: 001.05 curve_name: ethyne(H) ... dihydrogen curve_x: 1.15 shortname: 001.05_1.15_ethyne_H--dihydrogen geometry: NCIA_Rep739x5:001.05_115 reference_value: 1.112 group: HCNO tags: "H-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 001.05 ethyne(H) ... dihydrogen 1.25 curve: 001.05 curve_name: ethyne(H) ... dihydrogen curve_x: 1.25 shortname: 001.05_1.25_ethyne_H--dihydrogen geometry: NCIA_Rep739x5:001.05_125 reference_value: 0.601 group: HCNO tags: "H-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 001.06 ethyne(H) ... ethyne(H) 1.00 curve: 001.06 curve_name: ethyne(H) ... ethyne(H) curve_x: 1.00 shortname: 001.06_1.00_ethyne_H--ethyne_H geometry: NCIA_Rep739x5:001.06_100 reference_value: 2.841 group: HCNO tags: "H-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.06 ethyne(H) ... ethyne(H) 1.05 curve: 001.06 curve_name: ethyne(H) ... ethyne(H) curve_x: 1.05 shortname: 001.06_1.05_ethyne_H--ethyne_H geometry: NCIA_Rep739x5:001.06_105 reference_value: 2.284 group: HCNO tags: "H-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.06 ethyne(H) ... ethyne(H) 1.10 curve: 001.06 curve_name: ethyne(H) ... ethyne(H) curve_x: 1.10 shortname: 001.06_1.10_ethyne_H--ethyne_H geometry: NCIA_Rep739x5:001.06_110 reference_value: 1.863 group: HCNO tags: "H-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.06 ethyne(H) ... ethyne(H) 1.15 curve: 001.06 curve_name: ethyne(H) ... ethyne(H) curve_x: 1.15 shortname: 001.06_1.15_ethyne_H--ethyne_H geometry: NCIA_Rep739x5:001.06_115 reference_value: 1.545 group: HCNO tags: "H-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.06 ethyne(H) ... ethyne(H) 1.25 curve: 001.06 curve_name: ethyne(H) ... ethyne(H) curve_x: 1.25 shortname: 001.06_1.25_ethyne_H--ethyne_H geometry: NCIA_Rep739x5:001.06_125 reference_value: 1.114 group: HCNO tags: "H-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.07 hydrogen fluoride ... borane(H) 1.00 curve: 001.07 curve_name: hydrogen fluoride ... borane(H) curve_x: 1.00 shortname: 001.07_1.00_hydrogen_fluoride--borane_H geometry: NCIA_Rep739x5:001.07_100 reference_value: 4.329 group: HCNO tags: "H-H,scaling1.00,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.07 hydrogen fluoride ... borane(H) 1.05 curve: 001.07 curve_name: hydrogen fluoride ... borane(H) curve_x: 1.05 shortname: 001.07_1.05_hydrogen_fluoride--borane_H geometry: NCIA_Rep739x5:001.07_105 reference_value: 2.908 group: HCNO tags: "H-H,scaling1.05,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.07 hydrogen fluoride ... borane(H) 1.10 curve: 001.07 curve_name: hydrogen fluoride ... borane(H) curve_x: 1.10 shortname: 001.07_1.10_hydrogen_fluoride--borane_H geometry: NCIA_Rep739x5:001.07_110 reference_value: 1.824 group: HCNO tags: "H-H,scaling1.10,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.07 hydrogen fluoride ... borane(H) 1.15 curve: 001.07 curve_name: hydrogen fluoride ... borane(H) curve_x: 1.15 shortname: 001.07_1.15_hydrogen_fluoride--borane_H geometry: NCIA_Rep739x5:001.07_115 reference_value: 1.004 group: HCNO tags: "H-H,scaling1.15,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.07 hydrogen fluoride ... borane(H) 1.25 curve: 001.07 curve_name: hydrogen fluoride ... borane(H) curve_x: 1.25 shortname: 001.07_1.25_hydrogen_fluoride--borane_H geometry: NCIA_Rep739x5:001.07_125 reference_value: -0.061 group: HCNO tags: "H-H,scaling1.25,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.08 hydrogen fluoride ... dihydrogen 1.00 curve: 001.08 curve_name: hydrogen fluoride ... dihydrogen curve_x: 1.00 shortname: 001.08_1.00_hydrogen_fluoride--dihydrogen geometry: NCIA_Rep739x5:001.08_100 reference_value: 3.548 group: HCNO tags: "H-H,scaling1.00,cluster020,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.08 hydrogen fluoride ... dihydrogen 1.05 curve: 001.08 curve_name: hydrogen fluoride ... dihydrogen curve_x: 1.05 shortname: 001.08_1.05_hydrogen_fluoride--dihydrogen geometry: NCIA_Rep739x5:001.08_105 reference_value: 2.761 group: HCNO tags: "H-H,scaling1.05,cluster020,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.08 hydrogen fluoride ... dihydrogen 1.10 curve: 001.08 curve_name: hydrogen fluoride ... dihydrogen curve_x: 1.10 shortname: 001.08_1.10_hydrogen_fluoride--dihydrogen geometry: NCIA_Rep739x5:001.08_110 reference_value: 2.162 group: HCNO tags: "H-H,scaling1.10,cluster020,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.08 hydrogen fluoride ... dihydrogen 1.15 curve: 001.08 curve_name: hydrogen fluoride ... dihydrogen curve_x: 1.15 shortname: 001.08_1.15_hydrogen_fluoride--dihydrogen geometry: NCIA_Rep739x5:001.08_115 reference_value: 1.706 group: HCNO tags: "H-H,scaling1.15,cluster020,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.08 hydrogen fluoride ... dihydrogen 1.25 curve: 001.08 curve_name: hydrogen fluoride ... dihydrogen curve_x: 1.25 shortname: 001.08_1.25_hydrogen_fluoride--dihydrogen geometry: NCIA_Rep739x5:001.08_125 reference_value: 1.095 group: HCNO tags: "H-H,scaling1.25,cluster020,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.09 hydrogen fluoride ... ethyne(H) 1.00 curve: 001.09 curve_name: hydrogen fluoride ... ethyne(H) curve_x: 1.00 shortname: 001.09_1.00_hydrogen_fluoride--ethyne_H geometry: NCIA_Rep739x5:001.09_100 reference_value: 3.079 group: HCNO tags: "H-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.09 hydrogen fluoride ... ethyne(H) 1.05 curve: 001.09 curve_name: hydrogen fluoride ... ethyne(H) curve_x: 1.05 shortname: 001.09_1.05_hydrogen_fluoride--ethyne_H geometry: NCIA_Rep739x5:001.09_105 reference_value: 2.696 group: HCNO tags: "H-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.09 hydrogen fluoride ... ethyne(H) 1.10 curve: 001.09 curve_name: hydrogen fluoride ... ethyne(H) curve_x: 1.10 shortname: 001.09_1.10_hydrogen_fluoride--ethyne_H geometry: NCIA_Rep739x5:001.09_110 reference_value: 2.385 group: HCNO tags: "H-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.09 hydrogen fluoride ... ethyne(H) 1.15 curve: 001.09 curve_name: hydrogen fluoride ... ethyne(H) curve_x: 1.15 shortname: 001.09_1.15_hydrogen_fluoride--ethyne_H geometry: NCIA_Rep739x5:001.09_115 reference_value: 2.127 group: HCNO tags: "H-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.09 hydrogen fluoride ... ethyne(H) 1.25 curve: 001.09 curve_name: hydrogen fluoride ... ethyne(H) curve_x: 1.25 shortname: 001.09_1.25_hydrogen_fluoride--ethyne_H geometry: NCIA_Rep739x5:001.09_125 reference_value: 1.727 group: HCNO tags: "H-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.10 hydrogen fluoride ... hydrogen fluoride 1.00 curve: 001.10 curve_name: hydrogen fluoride ... hydrogen fluoride curve_x: 1.00 shortname: 001.10_1.00_hydrogen_fluoride--hydrogen_fluoride geometry: NCIA_Rep739x5:001.10_100 reference_value: 2.842 group: HCNO tags: "H-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.10 hydrogen fluoride ... hydrogen fluoride 1.05 curve: 001.10 curve_name: hydrogen fluoride ... hydrogen fluoride curve_x: 1.05 shortname: 001.10_1.05_hydrogen_fluoride--hydrogen_fluoride geometry: NCIA_Rep739x5:001.10_105 reference_value: 2.528 group: HCNO tags: "H-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.10 hydrogen fluoride ... hydrogen fluoride 1.10 curve: 001.10 curve_name: hydrogen fluoride ... hydrogen fluoride curve_x: 1.10 shortname: 001.10_1.10_hydrogen_fluoride--hydrogen_fluoride geometry: NCIA_Rep739x5:001.10_110 reference_value: 2.258 group: HCNO tags: "H-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.10 hydrogen fluoride ... hydrogen fluoride 1.15 curve: 001.10 curve_name: hydrogen fluoride ... hydrogen fluoride curve_x: 1.15 shortname: 001.10_1.15_hydrogen_fluoride--hydrogen_fluoride geometry: NCIA_Rep739x5:001.10_115 reference_value: 2.026 group: HCNO tags: "H-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.10 hydrogen fluoride ... hydrogen fluoride 1.25 curve: 001.10 curve_name: hydrogen fluoride ... hydrogen fluoride curve_x: 1.25 shortname: 001.10_1.25_hydrogen_fluoride--hydrogen_fluoride geometry: NCIA_Rep739x5:001.10_125 reference_value: 1.648 group: HCNO tags: "H-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.11 methane(H) ... borane(H) 1.00 curve: 001.11 curve_name: methane(H) ... borane(H) curve_x: 1.00 shortname: 001.11_1.00_methane_H--borane_H geometry: NCIA_Rep739x5:001.11_100 reference_value: 2.713 group: HCNO tags: "H-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.11 methane(H) ... borane(H) 1.05 curve: 001.11 curve_name: methane(H) ... borane(H) curve_x: 1.05 shortname: 001.11_1.05_methane_H--borane_H geometry: NCIA_Rep739x5:001.11_105 reference_value: 1.889 group: HCNO tags: "H-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.11 methane(H) ... borane(H) 1.10 curve: 001.11 curve_name: methane(H) ... borane(H) curve_x: 1.10 shortname: 001.11_1.10_methane_H--borane_H geometry: NCIA_Rep739x5:001.11_110 reference_value: 1.274 group: HCNO tags: "H-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.11 methane(H) ... borane(H) 1.15 curve: 001.11 curve_name: methane(H) ... borane(H) curve_x: 1.15 shortname: 001.11_1.15_methane_H--borane_H geometry: NCIA_Rep739x5:001.11_115 reference_value: 0.819 group: HCNO tags: "H-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.11 methane(H) ... borane(H) 1.25 curve: 001.11 curve_name: methane(H) ... borane(H) curve_x: 1.25 shortname: 001.11_1.25_methane_H--borane_H geometry: NCIA_Rep739x5:001.11_125 reference_value: 0.248 group: HCNO tags: "H-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 001.12 methane(H) ... dihydrogen 1.00 curve: 001.12 curve_name: methane(H) ... dihydrogen curve_x: 1.00 shortname: 001.12_1.00_methane_H--dihydrogen geometry: NCIA_Rep739x5:001.12_100 reference_value: 2.850 group: HCNO tags: "H-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 001.12 methane(H) ... dihydrogen 1.05 curve: 001.12 curve_name: methane(H) ... dihydrogen curve_x: 1.05 shortname: 001.12_1.05_methane_H--dihydrogen geometry: NCIA_Rep739x5:001.12_105 reference_value: 2.069 group: HCNO tags: "H-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 001.12 methane(H) ... dihydrogen 1.10 curve: 001.12 curve_name: methane(H) ... dihydrogen curve_x: 1.10 shortname: 001.12_1.10_methane_H--dihydrogen geometry: NCIA_Rep739x5:001.12_110 reference_value: 1.480 group: HCNO tags: "H-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 001.12 methane(H) ... dihydrogen 1.15 curve: 001.12 curve_name: methane(H) ... dihydrogen curve_x: 1.15 shortname: 001.12_1.15_methane_H--dihydrogen geometry: NCIA_Rep739x5:001.12_115 reference_value: 1.040 group: HCNO tags: "H-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 001.12 methane(H) ... dihydrogen 1.25 curve: 001.12 curve_name: methane(H) ... dihydrogen curve_x: 1.25 shortname: 001.12_1.25_methane_H--dihydrogen geometry: NCIA_Rep739x5:001.12_125 reference_value: 0.473 group: HCNO tags: "H-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 001.13 methane(H) ... ethyne(H) 1.00 curve: 001.13 curve_name: methane(H) ... ethyne(H) curve_x: 1.00 shortname: 001.13_1.00_methane_H--ethyne_H geometry: NCIA_Rep739x5:001.13_100 reference_value: 2.944 group: HCNO tags: "H-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 001.13 methane(H) ... ethyne(H) 1.05 curve: 001.13 curve_name: methane(H) ... ethyne(H) curve_x: 1.05 shortname: 001.13_1.05_methane_H--ethyne_H geometry: NCIA_Rep739x5:001.13_105 reference_value: 2.119 group: HCNO tags: "H-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 001.13 methane(H) ... ethyne(H) 1.10 curve: 001.13 curve_name: methane(H) ... ethyne(H) curve_x: 1.10 shortname: 001.13_1.10_methane_H--ethyne_H geometry: NCIA_Rep739x5:001.13_110 reference_value: 1.501 group: HCNO tags: "H-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 001.13 methane(H) ... ethyne(H) 1.15 curve: 001.13 curve_name: methane(H) ... ethyne(H) curve_x: 1.15 shortname: 001.13_1.15_methane_H--ethyne_H geometry: NCIA_Rep739x5:001.13_115 reference_value: 1.043 group: HCNO tags: "H-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 001.13 methane(H) ... ethyne(H) 1.25 curve: 001.13 curve_name: methane(H) ... ethyne(H) curve_x: 1.25 shortname: 001.13_1.25_methane_H--ethyne_H geometry: NCIA_Rep739x5:001.13_125 reference_value: 0.459 group: HCNO tags: "H-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 001.14 methane(H) ... hydrogen fluoride 1.00 curve: 001.14 curve_name: methane(H) ... hydrogen fluoride curve_x: 1.00 shortname: 001.14_1.00_methane_H--hydrogen_fluoride geometry: NCIA_Rep739x5:001.14_100 reference_value: 4.028 group: HCNO tags: "H-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 001.14 methane(H) ... hydrogen fluoride 1.05 curve: 001.14 curve_name: methane(H) ... hydrogen fluoride curve_x: 1.05 shortname: 001.14_1.05_methane_H--hydrogen_fluoride geometry: NCIA_Rep739x5:001.14_105 reference_value: 3.017 group: HCNO tags: "H-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 001.14 methane(H) ... hydrogen fluoride 1.10 curve: 001.14 curve_name: methane(H) ... hydrogen fluoride curve_x: 1.10 shortname: 001.14_1.10_methane_H--hydrogen_fluoride geometry: NCIA_Rep739x5:001.14_110 reference_value: 2.250 group: HCNO tags: "H-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 001.14 methane(H) ... hydrogen fluoride 1.15 curve: 001.14 curve_name: methane(H) ... hydrogen fluoride curve_x: 1.15 shortname: 001.14_1.15_methane_H--hydrogen_fluoride geometry: NCIA_Rep739x5:001.14_115 reference_value: 1.669 group: HCNO tags: "H-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 001.14 methane(H) ... hydrogen fluoride 1.25 curve: 001.14 curve_name: methane(H) ... hydrogen fluoride curve_x: 1.25 shortname: 001.14_1.25_methane_H--hydrogen_fluoride geometry: NCIA_Rep739x5:001.14_125 reference_value: 0.903 group: HCNO tags: "H-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 001.15 methane(H) ... methane(H) 1.00 curve: 001.15 curve_name: methane(H) ... methane(H) curve_x: 1.00 shortname: 001.15_1.00_methane_H--methane_H geometry: NCIA_Rep739x5:001.15_100 reference_value: 2.856 group: HCNO tags: "H-H,scaling1.00,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 001.15 methane(H) ... methane(H) 1.05 curve: 001.15 curve_name: methane(H) ... methane(H) curve_x: 1.05 shortname: 001.15_1.05_methane_H--methane_H geometry: NCIA_Rep739x5:001.15_105 reference_value: 2.019 group: HCNO tags: "H-H,scaling1.05,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 001.15 methane(H) ... methane(H) 1.10 curve: 001.15 curve_name: methane(H) ... methane(H) curve_x: 1.10 shortname: 001.15_1.10_methane_H--methane_H geometry: NCIA_Rep739x5:001.15_110 reference_value: 1.392 group: HCNO tags: "H-H,scaling1.10,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 001.15 methane(H) ... methane(H) 1.15 curve: 001.15 curve_name: methane(H) ... methane(H) curve_x: 1.15 shortname: 001.15_1.15_methane_H--methane_H geometry: NCIA_Rep739x5:001.15_115 reference_value: 0.925 group: HCNO tags: "H-H,scaling1.15,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 001.15 methane(H) ... methane(H) 1.25 curve: 001.15 curve_name: methane(H) ... methane(H) curve_x: 1.25 shortname: 001.15_1.25_methane_H--methane_H geometry: NCIA_Rep739x5:001.15_125 reference_value: 0.333 group: HCNO tags: "H-H,scaling1.25,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 002.01 borane(H) ... benzene 1.00 curve: 002.01 curve_name: borane(H) ... benzene curve_x: 1.00 shortname: 002.01_1.00_borane_H--benzene geometry: NCIA_Rep739x5:002.01_100 reference_value: 2.470 group: HCNO tags: "C-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 002.01 borane(H) ... benzene 1.05 curve: 002.01 curve_name: borane(H) ... benzene curve_x: 1.05 shortname: 002.01_1.05_borane_H--benzene geometry: NCIA_Rep739x5:002.01_105 reference_value: 1.308 group: HCNO tags: "C-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 002.01 borane(H) ... benzene 1.10 curve: 002.01 curve_name: borane(H) ... benzene curve_x: 1.10 shortname: 002.01_1.10_borane_H--benzene geometry: NCIA_Rep739x5:002.01_110 reference_value: 0.530 group: HCNO tags: "C-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 002.01 borane(H) ... benzene 1.15 curve: 002.01 curve_name: borane(H) ... benzene curve_x: 1.15 shortname: 002.01_1.15_borane_H--benzene geometry: NCIA_Rep739x5:002.01_115 reference_value: 0.024 group: HCNO tags: "C-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 002.01 borane(H) ... benzene 1.25 curve: 002.01 curve_name: borane(H) ... benzene curve_x: 1.25 shortname: 002.01_1.25_borane_H--benzene geometry: NCIA_Rep739x5:002.01_125 reference_value: -0.469 group: HCNO tags: "C-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 002.02 dihydrogen ... benzene 1.00 curve: 002.02 curve_name: dihydrogen ... benzene curve_x: 1.00 shortname: 002.02_1.00_dihydrogen--benzene geometry: NCIA_Rep739x5:002.02_100 reference_value: 2.330 group: HCNO tags: "C-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.02 dihydrogen ... benzene 1.05 curve: 002.02 curve_name: dihydrogen ... benzene curve_x: 1.05 shortname: 002.02_1.05_dihydrogen--benzene geometry: NCIA_Rep739x5:002.02_105 reference_value: 1.228 group: HCNO tags: "C-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.02 dihydrogen ... benzene 1.10 curve: 002.02 curve_name: dihydrogen ... benzene curve_x: 1.10 shortname: 002.02_1.10_dihydrogen--benzene geometry: NCIA_Rep739x5:002.02_110 reference_value: 0.484 group: HCNO tags: "C-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.02 dihydrogen ... benzene 1.15 curve: 002.02 curve_name: dihydrogen ... benzene curve_x: 1.15 shortname: 002.02_1.15_dihydrogen--benzene geometry: NCIA_Rep739x5:002.02_115 reference_value: -0.002 group: HCNO tags: "C-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.02 dihydrogen ... benzene 1.25 curve: 002.02 curve_name: dihydrogen ... benzene curve_x: 1.25 shortname: 002.02_1.25_dihydrogen--benzene geometry: NCIA_Rep739x5:002.02_125 reference_value: -0.485 group: HCNO tags: "C-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.03 ethene ... borane(H) 1.00 curve: 002.03 curve_name: ethene ... borane(H) curve_x: 1.00 shortname: 002.03_1.00_ethene--borane_H geometry: NCIA_Rep739x5:002.03_100 reference_value: 2.329 group: HCNO tags: "C-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.03 ethene ... borane(H) 1.05 curve: 002.03 curve_name: ethene ... borane(H) curve_x: 1.05 shortname: 002.03_1.05_ethene--borane_H geometry: NCIA_Rep739x5:002.03_105 reference_value: 1.421 group: HCNO tags: "C-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.03 ethene ... borane(H) 1.10 curve: 002.03 curve_name: ethene ... borane(H) curve_x: 1.10 shortname: 002.03_1.10_ethene--borane_H geometry: NCIA_Rep739x5:002.03_110 reference_value: 0.806 group: HCNO tags: "C-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.03 ethene ... borane(H) 1.15 curve: 002.03 curve_name: ethene ... borane(H) curve_x: 1.15 shortname: 002.03_1.15_ethene--borane_H geometry: NCIA_Rep739x5:002.03_115 reference_value: 0.397 group: HCNO tags: "C-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.03 ethene ... borane(H) 1.25 curve: 002.03 curve_name: ethene ... borane(H) curve_x: 1.25 shortname: 002.03_1.25_ethene--borane_H geometry: NCIA_Rep739x5:002.03_125 reference_value: -0.030 group: HCNO tags: "C-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.04 ethene ... dihydrogen 1.00 curve: 002.04 curve_name: ethene ... dihydrogen curve_x: 1.00 shortname: 002.04_1.00_ethene--dihydrogen geometry: NCIA_Rep739x5:002.04_100 reference_value: 2.419 group: HCNO tags: "C-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.04 ethene ... dihydrogen 1.05 curve: 002.04 curve_name: ethene ... dihydrogen curve_x: 1.05 shortname: 002.04_1.05_ethene--dihydrogen geometry: NCIA_Rep739x5:002.04_105 reference_value: 1.440 group: HCNO tags: "C-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.04 ethene ... dihydrogen 1.10 curve: 002.04 curve_name: ethene ... dihydrogen curve_x: 1.10 shortname: 002.04_1.10_ethene--dihydrogen geometry: NCIA_Rep739x5:002.04_110 reference_value: 0.768 group: HCNO tags: "C-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.04 ethene ... dihydrogen 1.15 curve: 002.04 curve_name: ethene ... dihydrogen curve_x: 1.15 shortname: 002.04_1.15_ethene--dihydrogen geometry: NCIA_Rep739x5:002.04_115 reference_value: 0.319 group: HCNO tags: "C-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.04 ethene ... dihydrogen 1.25 curve: 002.04 curve_name: ethene ... dihydrogen curve_x: 1.25 shortname: 002.04_1.25_ethene--dihydrogen geometry: NCIA_Rep739x5:002.04_125 reference_value: -0.155 group: HCNO tags: "C-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.05 ethyne(C) ... borane(H) 1.00 curve: 002.05 curve_name: ethyne(C) ... borane(H) curve_x: 1.00 shortname: 002.05_1.00_ethyne_C--borane_H geometry: NCIA_Rep739x5:002.05_100 reference_value: 2.280 group: HCNO tags: "C-H,scaling1.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 002.05 ethyne(C) ... borane(H) 1.05 curve: 002.05 curve_name: ethyne(C) ... borane(H) curve_x: 1.05 shortname: 002.05_1.05_ethyne_C--borane_H geometry: NCIA_Rep739x5:002.05_105 reference_value: 1.370 group: HCNO tags: "C-H,scaling1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 002.05 ethyne(C) ... borane(H) 1.10 curve: 002.05 curve_name: ethyne(C) ... borane(H) curve_x: 1.10 shortname: 002.05_1.10_ethyne_C--borane_H geometry: NCIA_Rep739x5:002.05_110 reference_value: 0.759 group: HCNO tags: "C-H,scaling1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 002.05 ethyne(C) ... borane(H) 1.15 curve: 002.05 curve_name: ethyne(C) ... borane(H) curve_x: 1.15 shortname: 002.05_1.15_ethyne_C--borane_H geometry: NCIA_Rep739x5:002.05_115 reference_value: 0.358 group: HCNO tags: "C-H,scaling1.15,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 002.05 ethyne(C) ... borane(H) 1.25 curve: 002.05 curve_name: ethyne(C) ... borane(H) curve_x: 1.25 shortname: 002.05_1.25_ethyne_C--borane_H geometry: NCIA_Rep739x5:002.05_125 reference_value: -0.053 group: HCNO tags: "C-H,scaling1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 002.06 ethyne(C) ... dihydrogen 1.00 curve: 002.06 curve_name: ethyne(C) ... dihydrogen curve_x: 1.00 shortname: 002.06_1.00_ethyne_C--dihydrogen geometry: NCIA_Rep739x5:002.06_100 reference_value: 2.314 group: HCNO tags: "C-H,scaling1.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 002.06 ethyne(C) ... dihydrogen 1.05 curve: 002.06 curve_name: ethyne(C) ... dihydrogen curve_x: 1.05 shortname: 002.06_1.05_ethyne_C--dihydrogen geometry: NCIA_Rep739x5:002.06_105 reference_value: 1.346 group: HCNO tags: "C-H,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 002.06 ethyne(C) ... dihydrogen 1.10 curve: 002.06 curve_name: ethyne(C) ... dihydrogen curve_x: 1.10 shortname: 002.06_1.10_ethyne_C--dihydrogen geometry: NCIA_Rep739x5:002.06_110 reference_value: 0.692 group: HCNO tags: "C-H,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 002.06 ethyne(C) ... dihydrogen 1.15 curve: 002.06 curve_name: ethyne(C) ... dihydrogen curve_x: 1.15 shortname: 002.06_1.15_ethyne_C--dihydrogen geometry: NCIA_Rep739x5:002.06_115 reference_value: 0.261 group: HCNO tags: "C-H,scaling1.15,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 002.06 ethyne(C) ... dihydrogen 1.25 curve: 002.06 curve_name: ethyne(C) ... dihydrogen curve_x: 1.25 shortname: 002.06_1.25_ethyne_C--dihydrogen geometry: NCIA_Rep739x5:002.06_125 reference_value: -0.182 group: HCNO tags: "C-H,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 002.07 ethyne(H) ... benzene 1.00 curve: 002.07 curve_name: ethyne(H) ... benzene curve_x: 1.00 shortname: 002.07_1.00_ethyne_H--benzene geometry: NCIA_Rep739x5:002.07_100 reference_value: 2.706 group: HCNO tags: "C-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.07 ethyne(H) ... benzene 1.05 curve: 002.07 curve_name: ethyne(H) ... benzene curve_x: 1.05 shortname: 002.07_1.05_ethyne_H--benzene geometry: NCIA_Rep739x5:002.07_105 reference_value: 0.983 group: HCNO tags: "C-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.07 ethyne(H) ... benzene 1.10 curve: 002.07 curve_name: ethyne(H) ... benzene curve_x: 1.10 shortname: 002.07_1.10_ethyne_H--benzene geometry: NCIA_Rep739x5:002.07_110 reference_value: -0.193 group: HCNO tags: "C-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.07 ethyne(H) ... benzene 1.15 curve: 002.07 curve_name: ethyne(H) ... benzene curve_x: 1.15 shortname: 002.07_1.15_ethyne_H--benzene geometry: NCIA_Rep739x5:002.07_115 reference_value: -0.969 group: HCNO tags: "C-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.07 ethyne(H) ... benzene 1.25 curve: 002.07 curve_name: ethyne(H) ... benzene curve_x: 1.25 shortname: 002.07_1.25_ethyne_H--benzene geometry: NCIA_Rep739x5:002.07_125 reference_value: -1.736 group: HCNO tags: "C-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.08 ethyne(H) ... ethene 1.00 curve: 002.08 curve_name: ethyne(H) ... ethene curve_x: 1.00 shortname: 002.08_1.00_ethyne_H--ethene geometry: NCIA_Rep739x5:002.08_100 reference_value: 2.547 group: HCNO tags: "C-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.08 ethyne(H) ... ethene 1.05 curve: 002.08 curve_name: ethyne(H) ... ethene curve_x: 1.05 shortname: 002.08_1.05_ethyne_H--ethene geometry: NCIA_Rep739x5:002.08_105 reference_value: 1.109 group: HCNO tags: "C-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.08 ethyne(H) ... ethene 1.10 curve: 002.08 curve_name: ethyne(H) ... ethene curve_x: 1.10 shortname: 002.08_1.10_ethyne_H--ethene geometry: NCIA_Rep739x5:002.08_110 reference_value: 0.131 group: HCNO tags: "C-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.08 ethyne(H) ... ethene 1.15 curve: 002.08 curve_name: ethyne(H) ... ethene curve_x: 1.15 shortname: 002.08_1.15_ethyne_H--ethene geometry: NCIA_Rep739x5:002.08_115 reference_value: -0.515 group: HCNO tags: "C-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.08 ethyne(H) ... ethene 1.25 curve: 002.08 curve_name: ethyne(H) ... ethene curve_x: 1.25 shortname: 002.08_1.25_ethyne_H--ethene geometry: NCIA_Rep739x5:002.08_125 reference_value: -1.159 group: HCNO tags: "C-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.09 ethyne(H) ... ethyne(C) 1.00 curve: 002.09 curve_name: ethyne(H) ... ethyne(C) curve_x: 1.00 shortname: 002.09_1.00_ethyne_H--ethyne_C geometry: NCIA_Rep739x5:002.09_100 reference_value: 2.483 group: HCNO tags: "C-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.09 ethyne(H) ... ethyne(C) 1.05 curve: 002.09 curve_name: ethyne(H) ... ethyne(C) curve_x: 1.05 shortname: 002.09_1.05_ethyne_H--ethyne_C geometry: NCIA_Rep739x5:002.09_105 reference_value: 1.051 group: HCNO tags: "C-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.09 ethyne(H) ... ethyne(C) 1.10 curve: 002.09 curve_name: ethyne(H) ... ethyne(C) curve_x: 1.10 shortname: 002.09_1.10_ethyne_H--ethyne_C geometry: NCIA_Rep739x5:002.09_110 reference_value: 0.086 group: HCNO tags: "C-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.09 ethyne(H) ... ethyne(C) 1.15 curve: 002.09 curve_name: ethyne(H) ... ethyne(C) curve_x: 1.15 shortname: 002.09_1.15_ethyne_H--ethyne_C geometry: NCIA_Rep739x5:002.09_115 reference_value: -0.542 group: HCNO tags: "C-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.09 ethyne(H) ... ethyne(C) 1.25 curve: 002.09 curve_name: ethyne(H) ... ethyne(C) curve_x: 1.25 shortname: 002.09_1.25_ethyne_H--ethyne_C geometry: NCIA_Rep739x5:002.09_125 reference_value: -1.153 group: HCNO tags: "C-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.10 hydrogen fluoride ... benzene 1.00 curve: 002.10 curve_name: hydrogen fluoride ... benzene curve_x: 1.00 shortname: 002.10_1.00_hydrogen_fluoride--benzene geometry: NCIA_Rep739x5:002.10_100 reference_value: 3.274 group: HCNO tags: "C-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.10 hydrogen fluoride ... benzene 1.05 curve: 002.10 curve_name: hydrogen fluoride ... benzene curve_x: 1.05 shortname: 002.10_1.05_hydrogen_fluoride--benzene geometry: NCIA_Rep739x5:002.10_105 reference_value: 0.725 group: HCNO tags: "C-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.10 hydrogen fluoride ... benzene 1.10 curve: 002.10 curve_name: hydrogen fluoride ... benzene curve_x: 1.10 shortname: 002.10_1.10_hydrogen_fluoride--benzene geometry: NCIA_Rep739x5:002.10_110 reference_value: -1.065 group: HCNO tags: "C-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.10 hydrogen fluoride ... benzene 1.15 curve: 002.10 curve_name: hydrogen fluoride ... benzene curve_x: 1.15 shortname: 002.10_1.15_hydrogen_fluoride--benzene geometry: NCIA_Rep739x5:002.10_115 reference_value: -2.286 group: HCNO tags: "C-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.10 hydrogen fluoride ... benzene 1.25 curve: 002.10 curve_name: hydrogen fluoride ... benzene curve_x: 1.25 shortname: 002.10_1.25_hydrogen_fluoride--benzene geometry: NCIA_Rep739x5:002.10_125 reference_value: -3.572 group: HCNO tags: "C-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.11 hydrogen fluoride ... ethene 1.00 curve: 002.11 curve_name: hydrogen fluoride ... ethene curve_x: 1.00 shortname: 002.11_1.00_hydrogen_fluoride--ethene geometry: NCIA_Rep739x5:002.11_100 reference_value: 3.355 group: HCNO tags: "C-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.11 hydrogen fluoride ... ethene 1.05 curve: 002.11 curve_name: hydrogen fluoride ... ethene curve_x: 1.05 shortname: 002.11_1.05_hydrogen_fluoride--ethene geometry: NCIA_Rep739x5:002.11_105 reference_value: 0.876 group: HCNO tags: "C-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.11 hydrogen fluoride ... ethene 1.10 curve: 002.11 curve_name: hydrogen fluoride ... ethene curve_x: 1.10 shortname: 002.11_1.10_hydrogen_fluoride--ethene geometry: NCIA_Rep739x5:002.11_110 reference_value: -0.869 group: HCNO tags: "C-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.11 hydrogen fluoride ... ethene 1.15 curve: 002.11 curve_name: hydrogen fluoride ... ethene curve_x: 1.15 shortname: 002.11_1.15_hydrogen_fluoride--ethene geometry: NCIA_Rep739x5:002.11_115 reference_value: -2.055 group: HCNO tags: "C-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.11 hydrogen fluoride ... ethene 1.25 curve: 002.11 curve_name: hydrogen fluoride ... ethene curve_x: 1.25 shortname: 002.11_1.25_hydrogen_fluoride--ethene geometry: NCIA_Rep739x5:002.11_125 reference_value: -3.305 group: HCNO tags: "C-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.12 hydrogen fluoride ... ethyne(C) 1.00 curve: 002.12 curve_name: hydrogen fluoride ... ethyne(C) curve_x: 1.00 shortname: 002.12_1.00_hydrogen_fluoride--ethyne_C geometry: NCIA_Rep739x5:002.12_100 reference_value: 3.111 group: HCNO tags: "C-H,scaling1.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 002.12 hydrogen fluoride ... ethyne(C) 1.05 curve: 002.12 curve_name: hydrogen fluoride ... ethyne(C) curve_x: 1.05 shortname: 002.12_1.05_hydrogen_fluoride--ethyne_C geometry: NCIA_Rep739x5:002.12_105 reference_value: 0.719 group: HCNO tags: "C-H,scaling1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 002.12 hydrogen fluoride ... ethyne(C) 1.10 curve: 002.12 curve_name: hydrogen fluoride ... ethyne(C) curve_x: 1.10 shortname: 002.12_1.10_hydrogen_fluoride--ethyne_C geometry: NCIA_Rep739x5:002.12_110 reference_value: -0.939 group: HCNO tags: "C-H,scaling1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 002.12 hydrogen fluoride ... ethyne(C) 1.15 curve: 002.12 curve_name: hydrogen fluoride ... ethyne(C) curve_x: 1.15 shortname: 002.12_1.15_hydrogen_fluoride--ethyne_C geometry: NCIA_Rep739x5:002.12_115 reference_value: -2.053 group: HCNO tags: "C-H,scaling1.15,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 002.12 hydrogen fluoride ... ethyne(C) 1.25 curve: 002.12 curve_name: hydrogen fluoride ... ethyne(C) curve_x: 1.25 shortname: 002.12_1.25_hydrogen_fluoride--ethyne_C geometry: NCIA_Rep739x5:002.12_125 reference_value: -3.188 group: HCNO tags: "C-H,scaling1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 002.13 methane(C) ... borane(H) 1.00 curve: 002.13 curve_name: methane(C) ... borane(H) curve_x: 1.00 shortname: 002.13_1.00_methane_C--borane_H geometry: NCIA_Rep739x5:002.13_100 reference_value: 1.946 group: HCNO tags: "C-H,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.13 methane(C) ... borane(H) 1.05 curve: 002.13 curve_name: methane(C) ... borane(H) curve_x: 1.05 shortname: 002.13_1.05_methane_C--borane_H geometry: NCIA_Rep739x5:002.13_105 reference_value: 1.136 group: HCNO tags: "C-H,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.13 methane(C) ... borane(H) 1.10 curve: 002.13 curve_name: methane(C) ... borane(H) curve_x: 1.10 shortname: 002.13_1.10_methane_C--borane_H geometry: NCIA_Rep739x5:002.13_110 reference_value: 0.586 group: HCNO tags: "C-H,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.13 methane(C) ... borane(H) 1.15 curve: 002.13 curve_name: methane(C) ... borane(H) curve_x: 1.15 shortname: 002.13_1.15_methane_C--borane_H geometry: NCIA_Rep739x5:002.13_115 reference_value: 0.222 group: HCNO tags: "C-H,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.13 methane(C) ... borane(H) 1.25 curve: 002.13 curve_name: methane(C) ... borane(H) curve_x: 1.25 shortname: 002.13_1.25_methane_C--borane_H geometry: NCIA_Rep739x5:002.13_125 reference_value: -0.154 group: HCNO tags: "C-H,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.14 methane(C) ... dihydrogen 1.00 curve: 002.14 curve_name: methane(C) ... dihydrogen curve_x: 1.00 shortname: 002.14_1.00_methane_C--dihydrogen geometry: NCIA_Rep739x5:002.14_100 reference_value: 1.905 group: HCNO tags: "C-H,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.14 methane(C) ... dihydrogen 1.05 curve: 002.14 curve_name: methane(C) ... dihydrogen curve_x: 1.05 shortname: 002.14_1.05_methane_C--dihydrogen geometry: NCIA_Rep739x5:002.14_105 reference_value: 1.123 group: HCNO tags: "C-H,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.14 methane(C) ... dihydrogen 1.10 curve: 002.14 curve_name: methane(C) ... dihydrogen curve_x: 1.10 shortname: 002.14_1.10_methane_C--dihydrogen geometry: NCIA_Rep739x5:002.14_110 reference_value: 0.589 group: HCNO tags: "C-H,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.14 methane(C) ... dihydrogen 1.15 curve: 002.14 curve_name: methane(C) ... dihydrogen curve_x: 1.15 shortname: 002.14_1.15_methane_C--dihydrogen geometry: NCIA_Rep739x5:002.14_115 reference_value: 0.234 group: HCNO tags: "C-H,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.14 methane(C) ... dihydrogen 1.25 curve: 002.14 curve_name: methane(C) ... dihydrogen curve_x: 1.25 shortname: 002.14_1.25_methane_C--dihydrogen geometry: NCIA_Rep739x5:002.14_125 reference_value: -0.137 group: HCNO tags: "C-H,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.15 methane(C) ... ethyne(H) 1.00 curve: 002.15 curve_name: methane(C) ... ethyne(H) curve_x: 1.00 shortname: 002.15_1.00_methane_C--ethyne_H geometry: NCIA_Rep739x5:002.15_100 reference_value: 2.005 group: HCNO tags: "C-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.15 methane(C) ... ethyne(H) 1.05 curve: 002.15 curve_name: methane(C) ... ethyne(H) curve_x: 1.05 shortname: 002.15_1.05_methane_C--ethyne_H geometry: NCIA_Rep739x5:002.15_105 reference_value: 0.991 group: HCNO tags: "C-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.15 methane(C) ... ethyne(H) 1.10 curve: 002.15 curve_name: methane(C) ... ethyne(H) curve_x: 1.10 shortname: 002.15_1.10_methane_C--ethyne_H geometry: NCIA_Rep739x5:002.15_110 reference_value: 0.300 group: HCNO tags: "C-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.15 methane(C) ... ethyne(H) 1.15 curve: 002.15 curve_name: methane(C) ... ethyne(H) curve_x: 1.15 shortname: 002.15_1.15_methane_C--ethyne_H geometry: NCIA_Rep739x5:002.15_115 reference_value: -0.155 group: HCNO tags: "C-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.15 methane(C) ... ethyne(H) 1.25 curve: 002.15 curve_name: methane(C) ... ethyne(H) curve_x: 1.25 shortname: 002.15_1.25_methane_C--ethyne_H geometry: NCIA_Rep739x5:002.15_125 reference_value: -0.611 group: HCNO tags: "C-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.16 methane(C) ... hydrogen fluoride 1.00 curve: 002.16 curve_name: methane(C) ... hydrogen fluoride curve_x: 1.00 shortname: 002.16_1.00_methane_C--hydrogen_fluoride geometry: NCIA_Rep739x5:002.16_100 reference_value: 2.070 group: HCNO tags: "C-H,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.16 methane(C) ... hydrogen fluoride 1.05 curve: 002.16 curve_name: methane(C) ... hydrogen fluoride curve_x: 1.05 shortname: 002.16_1.05_methane_C--hydrogen_fluoride geometry: NCIA_Rep739x5:002.16_105 reference_value: 0.746 group: HCNO tags: "C-H,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.16 methane(C) ... hydrogen fluoride 1.10 curve: 002.16 curve_name: methane(C) ... hydrogen fluoride curve_x: 1.10 shortname: 002.16_1.10_methane_C--hydrogen_fluoride geometry: NCIA_Rep739x5:002.16_110 reference_value: -0.172 group: HCNO tags: "C-H,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.16 methane(C) ... hydrogen fluoride 1.15 curve: 002.16 curve_name: methane(C) ... hydrogen fluoride curve_x: 1.15 shortname: 002.16_1.15_methane_C--hydrogen_fluoride geometry: NCIA_Rep739x5:002.16_115 reference_value: -0.788 group: HCNO tags: "C-H,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.16 methane(C) ... hydrogen fluoride 1.25 curve: 002.16 curve_name: methane(C) ... hydrogen fluoride curve_x: 1.25 shortname: 002.16_1.25_methane_C--hydrogen_fluoride geometry: NCIA_Rep739x5:002.16_125 reference_value: -1.416 group: HCNO tags: "C-H,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.17 methane(H) ... benzene 1.00 curve: 002.17 curve_name: methane(H) ... benzene curve_x: 1.00 shortname: 002.17_1.00_methane_H--benzene geometry: NCIA_Rep739x5:002.17_100 reference_value: 2.511 group: HCNO tags: "C-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 002.17 methane(H) ... benzene 1.05 curve: 002.17 curve_name: methane(H) ... benzene curve_x: 1.05 shortname: 002.17_1.05_methane_H--benzene geometry: NCIA_Rep739x5:002.17_105 reference_value: 1.204 group: HCNO tags: "C-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 002.17 methane(H) ... benzene 1.10 curve: 002.17 curve_name: methane(H) ... benzene curve_x: 1.10 shortname: 002.17_1.10_methane_H--benzene geometry: NCIA_Rep739x5:002.17_110 reference_value: 0.323 group: HCNO tags: "C-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 002.17 methane(H) ... benzene 1.15 curve: 002.17 curve_name: methane(H) ... benzene curve_x: 1.15 shortname: 002.17_1.15_methane_H--benzene geometry: NCIA_Rep739x5:002.17_115 reference_value: -0.251 group: HCNO tags: "C-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 002.17 methane(H) ... benzene 1.25 curve: 002.17 curve_name: methane(H) ... benzene curve_x: 1.25 shortname: 002.17_1.25_methane_H--benzene geometry: NCIA_Rep739x5:002.17_125 reference_value: -0.812 group: HCNO tags: "C-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 002.18 methane(H) ... ethene 1.00 curve: 002.18 curve_name: methane(H) ... ethene curve_x: 1.00 shortname: 002.18_1.00_methane_H--ethene geometry: NCIA_Rep739x5:002.18_100 reference_value: 2.395 group: HCNO tags: "C-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 002.18 methane(H) ... ethene 1.05 curve: 002.18 curve_name: methane(H) ... ethene curve_x: 1.05 shortname: 002.18_1.05_methane_H--ethene geometry: NCIA_Rep739x5:002.18_105 reference_value: 1.341 group: HCNO tags: "C-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 002.18 methane(H) ... ethene 1.10 curve: 002.18 curve_name: methane(H) ... ethene curve_x: 1.10 shortname: 002.18_1.10_methane_H--ethene geometry: NCIA_Rep739x5:002.18_110 reference_value: 0.626 group: HCNO tags: "C-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 002.18 methane(H) ... ethene 1.15 curve: 002.18 curve_name: methane(H) ... ethene curve_x: 1.15 shortname: 002.18_1.15_methane_H--ethene geometry: NCIA_Rep739x5:002.18_115 reference_value: 0.154 group: HCNO tags: "C-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 002.18 methane(H) ... ethene 1.25 curve: 002.18 curve_name: methane(H) ... ethene curve_x: 1.25 shortname: 002.18_1.25_methane_H--ethene geometry: NCIA_Rep739x5:002.18_125 reference_value: -0.330 group: HCNO tags: "C-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 002.19 methane(H) ... ethyne(C) 1.00 curve: 002.19 curve_name: methane(H) ... ethyne(C) curve_x: 1.00 shortname: 002.19_1.00_methane_H--ethyne_C geometry: NCIA_Rep739x5:002.19_100 reference_value: 2.305 group: HCNO tags: "C-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.19 methane(H) ... ethyne(C) 1.05 curve: 002.19 curve_name: methane(H) ... ethyne(C) curve_x: 1.05 shortname: 002.19_1.05_methane_H--ethyne_C geometry: NCIA_Rep739x5:002.19_105 reference_value: 1.268 group: HCNO tags: "C-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.19 methane(H) ... ethyne(C) 1.10 curve: 002.19 curve_name: methane(H) ... ethyne(C) curve_x: 1.10 shortname: 002.19_1.10_methane_H--ethyne_C geometry: NCIA_Rep739x5:002.19_110 reference_value: 0.573 group: HCNO tags: "C-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.19 methane(H) ... ethyne(C) 1.15 curve: 002.19 curve_name: methane(H) ... ethyne(C) curve_x: 1.15 shortname: 002.19_1.15_methane_H--ethyne_C geometry: NCIA_Rep739x5:002.19_115 reference_value: 0.121 group: HCNO tags: "C-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.19 methane(H) ... ethyne(C) 1.25 curve: 002.19 curve_name: methane(H) ... ethyne(C) curve_x: 1.25 shortname: 002.19_1.25_methane_H--ethyne_C geometry: NCIA_Rep739x5:002.19_125 reference_value: -0.331 group: HCNO tags: "C-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.20 methane(H) ... methane(C) 1.00 curve: 002.20 curve_name: methane(H) ... methane(C) curve_x: 1.00 shortname: 002.20_1.00_methane_H--methane_C geometry: NCIA_Rep739x5:002.20_100 reference_value: 1.930 group: HCNO tags: "C-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.20 methane(H) ... methane(C) 1.05 curve: 002.20 curve_name: methane(H) ... methane(C) curve_x: 1.05 shortname: 002.20_1.05_methane_H--methane_C geometry: NCIA_Rep739x5:002.20_105 reference_value: 1.069 group: HCNO tags: "C-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.20 methane(H) ... methane(C) 1.10 curve: 002.20 curve_name: methane(H) ... methane(C) curve_x: 1.10 shortname: 002.20_1.10_methane_H--methane_C geometry: NCIA_Rep739x5:002.20_110 reference_value: 0.485 group: HCNO tags: "C-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.20 methane(H) ... methane(C) 1.15 curve: 002.20 curve_name: methane(H) ... methane(C) curve_x: 1.15 shortname: 002.20_1.15_methane_H--methane_C geometry: NCIA_Rep739x5:002.20_115 reference_value: 0.098 group: HCNO tags: "C-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 002.20 methane(H) ... methane(C) 1.25 curve: 002.20 curve_name: methane(H) ... methane(C) curve_x: 1.25 shortname: 002.20_1.25_methane_H--methane_C geometry: NCIA_Rep739x5:002.20_125 reference_value: -0.295 group: HCNO tags: "C-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 003.01 benzene ... benzene 1.00 curve: 003.01 curve_name: benzene ... benzene curve_x: 1.00 shortname: 003.01_1.00_benzene--benzene geometry: NCIA_Rep739x5:003.01_100 reference_value: 2.383 group: HCNO tags: "C-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 003.01 benzene ... benzene 1.05 curve: 003.01 curve_name: benzene ... benzene curve_x: 1.05 shortname: 003.01_1.05_benzene--benzene geometry: NCIA_Rep739x5:003.01_105 reference_value: 0.073 group: HCNO tags: "C-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 003.01 benzene ... benzene 1.10 curve: 003.01 curve_name: benzene ... benzene curve_x: 1.10 shortname: 003.01_1.10_benzene--benzene geometry: NCIA_Rep739x5:003.01_110 reference_value: -1.273 group: HCNO tags: "C-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 003.01 benzene ... benzene 1.15 curve: 003.01 curve_name: benzene ... benzene curve_x: 1.15 shortname: 003.01_1.15_benzene--benzene geometry: NCIA_Rep739x5:003.01_115 reference_value: -1.979 group: HCNO tags: "C-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 003.01 benzene ... benzene 1.25 curve: 003.01 curve_name: benzene ... benzene curve_x: 1.25 shortname: 003.01_1.25_benzene--benzene geometry: NCIA_Rep739x5:003.01_125 reference_value: -2.327 group: HCNO tags: "C-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 003.02 ethene ... benzene 1.00 curve: 003.02 curve_name: ethene ... benzene curve_x: 1.00 shortname: 003.02_1.00_ethene--benzene geometry: NCIA_Rep739x5:003.02_100 reference_value: 2.533 group: HCNO tags: "C-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 003.02 ethene ... benzene 1.05 curve: 003.02 curve_name: ethene ... benzene curve_x: 1.05 shortname: 003.02_1.05_ethene--benzene geometry: NCIA_Rep739x5:003.02_105 reference_value: 0.927 group: HCNO tags: "C-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 003.02 ethene ... benzene 1.10 curve: 003.02 curve_name: ethene ... benzene curve_x: 1.10 shortname: 003.02_1.10_ethene--benzene geometry: NCIA_Rep739x5:003.02_110 reference_value: -0.024 group: HCNO tags: "C-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 003.02 ethene ... benzene 1.15 curve: 003.02 curve_name: ethene ... benzene curve_x: 1.15 shortname: 003.02_1.15_ethene--benzene geometry: NCIA_Rep739x5:003.02_115 reference_value: -0.552 group: HCNO tags: "C-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 003.02 ethene ... benzene 1.25 curve: 003.02 curve_name: ethene ... benzene curve_x: 1.25 shortname: 003.02_1.25_ethene--benzene geometry: NCIA_Rep739x5:003.02_125 reference_value: -0.901 group: HCNO tags: "C-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 003.03 ethene ... ethene 1.00 curve: 003.03 curve_name: ethene ... ethene curve_x: 1.00 shortname: 003.03_1.00_ethene--ethene geometry: NCIA_Rep739x5:003.03_100 reference_value: 2.385 group: HCNO tags: "C-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 003.03 ethene ... ethene 1.05 curve: 003.03 curve_name: ethene ... ethene curve_x: 1.05 shortname: 003.03_1.05_ethene--ethene geometry: NCIA_Rep739x5:003.03_105 reference_value: 1.242 group: HCNO tags: "C-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 003.03 ethene ... ethene 1.10 curve: 003.03 curve_name: ethene ... ethene curve_x: 1.10 shortname: 003.03_1.10_ethene--ethene geometry: NCIA_Rep739x5:003.03_110 reference_value: 0.538 group: HCNO tags: "C-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 003.03 ethene ... ethene 1.15 curve: 003.03 curve_name: ethene ... ethene curve_x: 1.15 shortname: 003.03_1.15_ethene--ethene geometry: NCIA_Rep739x5:003.03_115 reference_value: 0.122 group: HCNO tags: "C-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 003.03 ethene ... ethene 1.25 curve: 003.03 curve_name: ethene ... ethene curve_x: 1.25 shortname: 003.03_1.25_ethene--ethene geometry: NCIA_Rep739x5:003.03_125 reference_value: -0.227 group: HCNO tags: "C-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 003.04 ethyne(C) ... benzene 1.00 curve: 003.04 curve_name: ethyne(C) ... benzene curve_x: 1.00 shortname: 003.04_1.00_ethyne_C--benzene geometry: NCIA_Rep739x5:003.04_100 reference_value: 2.247 group: HCNO tags: "C-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 003.04 ethyne(C) ... benzene 1.05 curve: 003.04 curve_name: ethyne(C) ... benzene curve_x: 1.05 shortname: 003.04_1.05_ethyne_C--benzene geometry: NCIA_Rep739x5:003.04_105 reference_value: 0.712 group: HCNO tags: "C-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 003.04 ethyne(C) ... benzene 1.10 curve: 003.04 curve_name: ethyne(C) ... benzene curve_x: 1.10 shortname: 003.04_1.10_ethyne_C--benzene geometry: NCIA_Rep739x5:003.04_110 reference_value: -0.198 group: HCNO tags: "C-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 003.04 ethyne(C) ... benzene 1.15 curve: 003.04 curve_name: ethyne(C) ... benzene curve_x: 1.15 shortname: 003.04_1.15_ethyne_C--benzene geometry: NCIA_Rep739x5:003.04_115 reference_value: -0.700 group: HCNO tags: "C-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 003.04 ethyne(C) ... benzene 1.25 curve: 003.04 curve_name: ethyne(C) ... benzene curve_x: 1.25 shortname: 003.04_1.25_ethyne_C--benzene geometry: NCIA_Rep739x5:003.04_125 reference_value: -1.017 group: HCNO tags: "C-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 003.05 ethyne(C) ... ethene 1.00 curve: 003.05 curve_name: ethyne(C) ... ethene curve_x: 1.00 shortname: 003.05_1.00_ethyne_C--ethene geometry: NCIA_Rep739x5:003.05_100 reference_value: 2.226 group: HCNO tags: "C-C,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 003.05 ethyne(C) ... ethene 1.05 curve: 003.05 curve_name: ethyne(C) ... ethene curve_x: 1.05 shortname: 003.05_1.05_ethyne_C--ethene geometry: NCIA_Rep739x5:003.05_105 reference_value: 1.084 group: HCNO tags: "C-C,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 003.05 ethyne(C) ... ethene 1.10 curve: 003.05 curve_name: ethyne(C) ... ethene curve_x: 1.10 shortname: 003.05_1.10_ethyne_C--ethene geometry: NCIA_Rep739x5:003.05_110 reference_value: 0.403 group: HCNO tags: "C-C,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 003.05 ethyne(C) ... ethene 1.15 curve: 003.05 curve_name: ethyne(C) ... ethene curve_x: 1.15 shortname: 003.05_1.15_ethyne_C--ethene geometry: NCIA_Rep739x5:003.05_115 reference_value: 0.016 group: HCNO tags: "C-C,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 003.05 ethyne(C) ... ethene 1.25 curve: 003.05 curve_name: ethyne(C) ... ethene curve_x: 1.25 shortname: 003.05_1.25_ethyne_C--ethene geometry: NCIA_Rep739x5:003.05_125 reference_value: -0.281 group: HCNO tags: "C-C,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 003.06 ethyne(C) ... ethyne(C) 1.00 curve: 003.06 curve_name: ethyne(C) ... ethyne(C) curve_x: 1.00 shortname: 003.06_1.00_ethyne_C--ethyne_C geometry: NCIA_Rep739x5:003.06_100 reference_value: 2.119 group: HCNO tags: "C-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 003.06 ethyne(C) ... ethyne(C) 1.05 curve: 003.06 curve_name: ethyne(C) ... ethyne(C) curve_x: 1.05 shortname: 003.06_1.05_ethyne_C--ethyne_C geometry: NCIA_Rep739x5:003.06_105 reference_value: 1.076 group: HCNO tags: "C-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 003.06 ethyne(C) ... ethyne(C) 1.10 curve: 003.06 curve_name: ethyne(C) ... ethyne(C) curve_x: 1.10 shortname: 003.06_1.10_ethyne_C--ethyne_C geometry: NCIA_Rep739x5:003.06_110 reference_value: 0.466 group: HCNO tags: "C-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 003.06 ethyne(C) ... ethyne(C) 1.15 curve: 003.06 curve_name: ethyne(C) ... ethyne(C) curve_x: 1.15 shortname: 003.06_1.15_ethyne_C--ethyne_C geometry: NCIA_Rep739x5:003.06_115 reference_value: 0.126 group: HCNO tags: "C-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 003.06 ethyne(C) ... ethyne(C) 1.25 curve: 003.06 curve_name: ethyne(C) ... ethyne(C) curve_x: 1.25 shortname: 003.06_1.25_ethyne_C--ethyne_C geometry: NCIA_Rep739x5:003.06_125 reference_value: -0.130 group: HCNO tags: "C-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 003.07 methane(C) ... benzene 1.00 curve: 003.07 curve_name: methane(C) ... benzene curve_x: 1.00 shortname: 003.07_1.00_methane_C--benzene geometry: NCIA_Rep739x5:003.07_100 reference_value: 1.970 group: HCNO tags: "C-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 003.07 methane(C) ... benzene 1.05 curve: 003.07 curve_name: methane(C) ... benzene curve_x: 1.05 shortname: 003.07_1.05_methane_C--benzene geometry: NCIA_Rep739x5:003.07_105 reference_value: 0.474 group: HCNO tags: "C-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 003.07 methane(C) ... benzene 1.10 curve: 003.07 curve_name: methane(C) ... benzene curve_x: 1.10 shortname: 003.07_1.10_methane_C--benzene geometry: NCIA_Rep739x5:003.07_110 reference_value: -0.388 group: HCNO tags: "C-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 003.07 methane(C) ... benzene 1.15 curve: 003.07 curve_name: methane(C) ... benzene curve_x: 1.15 shortname: 003.07_1.15_methane_C--benzene geometry: NCIA_Rep739x5:003.07_115 reference_value: -0.846 group: HCNO tags: "C-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 003.07 methane(C) ... benzene 1.25 curve: 003.07 curve_name: methane(C) ... benzene curve_x: 1.25 shortname: 003.07_1.25_methane_C--benzene geometry: NCIA_Rep739x5:003.07_125 reference_value: -1.105 group: HCNO tags: "C-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 003.08 methane(C) ... ethene 1.00 curve: 003.08 curve_name: methane(C) ... ethene curve_x: 1.00 shortname: 003.08_1.00_methane_C--ethene geometry: NCIA_Rep739x5:003.08_100 reference_value: 1.911 group: HCNO tags: "C-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 003.08 methane(C) ... ethene 1.05 curve: 003.08 curve_name: methane(C) ... ethene curve_x: 1.05 shortname: 003.08_1.05_methane_C--ethene geometry: NCIA_Rep739x5:003.08_105 reference_value: 0.837 group: HCNO tags: "C-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 003.08 methane(C) ... ethene 1.10 curve: 003.08 curve_name: methane(C) ... ethene curve_x: 1.10 shortname: 003.08_1.10_methane_C--ethene geometry: NCIA_Rep739x5:003.08_110 reference_value: 0.202 group: HCNO tags: "C-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 003.08 methane(C) ... ethene 1.15 curve: 003.08 curve_name: methane(C) ... ethene curve_x: 1.15 shortname: 003.08_1.15_methane_C--ethene geometry: NCIA_Rep739x5:003.08_115 reference_value: -0.156 group: HCNO tags: "C-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 003.08 methane(C) ... ethene 1.25 curve: 003.08 curve_name: methane(C) ... ethene curve_x: 1.25 shortname: 003.08_1.25_methane_C--ethene geometry: NCIA_Rep739x5:003.08_125 reference_value: -0.419 group: HCNO tags: "C-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 003.09 methane(C) ... ethyne(C) 1.00 curve: 003.09 curve_name: methane(C) ... ethyne(C) curve_x: 1.00 shortname: 003.09_1.00_methane_C--ethyne_C geometry: NCIA_Rep739x5:003.09_100 reference_value: 1.845 group: HCNO tags: "C-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 003.09 methane(C) ... ethyne(C) 1.05 curve: 003.09 curve_name: methane(C) ... ethyne(C) curve_x: 1.05 shortname: 003.09_1.05_methane_C--ethyne_C geometry: NCIA_Rep739x5:003.09_105 reference_value: 0.794 group: HCNO tags: "C-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 003.09 methane(C) ... ethyne(C) 1.10 curve: 003.09 curve_name: methane(C) ... ethyne(C) curve_x: 1.10 shortname: 003.09_1.10_methane_C--ethyne_C geometry: NCIA_Rep739x5:003.09_110 reference_value: 0.180 group: HCNO tags: "C-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 003.09 methane(C) ... ethyne(C) 1.15 curve: 003.09 curve_name: methane(C) ... ethyne(C) curve_x: 1.15 shortname: 003.09_1.15_methane_C--ethyne_C geometry: NCIA_Rep739x5:003.09_115 reference_value: -0.158 group: HCNO tags: "C-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 003.09 methane(C) ... ethyne(C) 1.25 curve: 003.09 curve_name: methane(C) ... ethyne(C) curve_x: 1.25 shortname: 003.09_1.25_methane_C--ethyne_C geometry: NCIA_Rep739x5:003.09_125 reference_value: -0.397 group: HCNO tags: "C-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 003.10 methane(C) ... methane(C) 1.00 curve: 003.10 curve_name: methane(C) ... methane(C) curve_x: 1.00 shortname: 003.10_1.00_methane_C--methane_C geometry: NCIA_Rep739x5:003.10_100 reference_value: 1.673 group: HCNO tags: "C-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 003.10 methane(C) ... methane(C) 1.05 curve: 003.10 curve_name: methane(C) ... methane(C) curve_x: 1.05 shortname: 003.10_1.05_methane_C--methane_C geometry: NCIA_Rep739x5:003.10_105 reference_value: 0.655 group: HCNO tags: "C-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 003.10 methane(C) ... methane(C) 1.10 curve: 003.10 curve_name: methane(C) ... methane(C) curve_x: 1.10 shortname: 003.10_1.10_methane_C--methane_C geometry: NCIA_Rep739x5:003.10_110 reference_value: 0.062 group: HCNO tags: "C-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 003.10 methane(C) ... methane(C) 1.15 curve: 003.10 curve_name: methane(C) ... methane(C) curve_x: 1.15 shortname: 003.10_1.15_methane_C--methane_C geometry: NCIA_Rep739x5:003.10_115 reference_value: -0.262 group: HCNO tags: "C-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 003.10 methane(C) ... methane(C) 1.25 curve: 003.10 curve_name: methane(C) ... methane(C) curve_x: 1.25 shortname: 003.10_1.25_methane_C--methane_C geometry: NCIA_Rep739x5:003.10_125 reference_value: -0.481 group: HCNO tags: "C-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.01 borane(H) ... ammonia 1.00 curve: 004.01 curve_name: borane(H) ... ammonia curve_x: 1.00 shortname: 004.01_1.00_borane_H--ammonia geometry: NCIA_Rep739x5:004.01_100 reference_value: 2.373 group: HCNO tags: "N-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.01 borane(H) ... ammonia 1.05 curve: 004.01 curve_name: borane(H) ... ammonia curve_x: 1.05 shortname: 004.01_1.05_borane_H--ammonia geometry: NCIA_Rep739x5:004.01_105 reference_value: 1.517 group: HCNO tags: "N-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.01 borane(H) ... ammonia 1.10 curve: 004.01 curve_name: borane(H) ... ammonia curve_x: 1.10 shortname: 004.01_1.10_borane_H--ammonia geometry: NCIA_Rep739x5:004.01_110 reference_value: 0.938 group: HCNO tags: "N-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.01 borane(H) ... ammonia 1.15 curve: 004.01 curve_name: borane(H) ... ammonia curve_x: 1.15 shortname: 004.01_1.15_borane_H--ammonia geometry: NCIA_Rep739x5:004.01_115 reference_value: 0.552 group: HCNO tags: "N-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.01 borane(H) ... ammonia 1.25 curve: 004.01 curve_name: borane(H) ... ammonia curve_x: 1.25 shortname: 004.01_1.25_borane_H--ammonia geometry: NCIA_Rep739x5:004.01_125 reference_value: 0.140 group: HCNO tags: "N-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.02 dihydrogen ... ammonia 1.00 curve: 004.02 curve_name: dihydrogen ... ammonia curve_x: 1.00 shortname: 004.02_1.00_dihydrogen--ammonia geometry: NCIA_Rep739x5:004.02_100 reference_value: 2.783 group: HCNO tags: "N-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.02 dihydrogen ... ammonia 1.05 curve: 004.02 curve_name: dihydrogen ... ammonia curve_x: 1.05 shortname: 004.02_1.05_dihydrogen--ammonia geometry: NCIA_Rep739x5:004.02_105 reference_value: 1.558 group: HCNO tags: "N-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.02 dihydrogen ... ammonia 1.10 curve: 004.02 curve_name: dihydrogen ... ammonia curve_x: 1.10 shortname: 004.02_1.10_dihydrogen--ammonia geometry: NCIA_Rep739x5:004.02_110 reference_value: 0.705 group: HCNO tags: "N-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.02 dihydrogen ... ammonia 1.15 curve: 004.02 curve_name: dihydrogen ... ammonia curve_x: 1.15 shortname: 004.02_1.15_dihydrogen--ammonia geometry: NCIA_Rep739x5:004.02_115 reference_value: 0.129 group: HCNO tags: "N-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.02 dihydrogen ... ammonia 1.25 curve: 004.02 curve_name: dihydrogen ... ammonia curve_x: 1.25 shortname: 004.02_1.25_dihydrogen--ammonia geometry: NCIA_Rep739x5:004.02_125 reference_value: -0.486 group: HCNO tags: "N-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.03 ethyne(H) ... ammonia 1.00 curve: 004.03 curve_name: ethyne(H) ... ammonia curve_x: 1.00 shortname: 004.03_1.00_ethyne_H--ammonia geometry: NCIA_Rep739x5:004.03_100 reference_value: 2.665 group: HCNO tags: "N-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.03 ethyne(H) ... ammonia 1.05 curve: 004.03 curve_name: ethyne(H) ... ammonia curve_x: 1.05 shortname: 004.03_1.05_ethyne_H--ammonia geometry: NCIA_Rep739x5:004.03_105 reference_value: 0.444 group: HCNO tags: "N-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.03 ethyne(H) ... ammonia 1.10 curve: 004.03 curve_name: ethyne(H) ... ammonia curve_x: 1.10 shortname: 004.03_1.10_ethyne_H--ammonia geometry: NCIA_Rep739x5:004.03_110 reference_value: -1.117 group: HCNO tags: "N-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.03 ethyne(H) ... ammonia 1.15 curve: 004.03 curve_name: ethyne(H) ... ammonia curve_x: 1.15 shortname: 004.03_1.15_ethyne_H--ammonia geometry: NCIA_Rep739x5:004.03_115 reference_value: -2.174 group: HCNO tags: "N-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.03 ethyne(H) ... ammonia 1.25 curve: 004.03 curve_name: ethyne(H) ... ammonia curve_x: 1.25 shortname: 004.03_1.25_ethyne_H--ammonia geometry: NCIA_Rep739x5:004.03_125 reference_value: -3.270 group: HCNO tags: "N-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.04 hydrogen cyanide ... borane(H) 1.00 curve: 004.04 curve_name: hydrogen cyanide ... borane(H) curve_x: 1.00 shortname: 004.04_1.00_hydrogen_cyanide--borane_H geometry: NCIA_Rep739x5:004.04_100 reference_value: 2.160 group: HCNO tags: "N-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.04 hydrogen cyanide ... borane(H) 1.05 curve: 004.04 curve_name: hydrogen cyanide ... borane(H) curve_x: 1.05 shortname: 004.04_1.05_hydrogen_cyanide--borane_H geometry: NCIA_Rep739x5:004.04_105 reference_value: 1.325 group: HCNO tags: "N-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.04 hydrogen cyanide ... borane(H) 1.10 curve: 004.04 curve_name: hydrogen cyanide ... borane(H) curve_x: 1.10 shortname: 004.04_1.10_hydrogen_cyanide--borane_H geometry: NCIA_Rep739x5:004.04_110 reference_value: 0.773 group: HCNO tags: "N-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.04 hydrogen cyanide ... borane(H) 1.15 curve: 004.04 curve_name: hydrogen cyanide ... borane(H) curve_x: 1.15 shortname: 004.04_1.15_hydrogen_cyanide--borane_H geometry: NCIA_Rep739x5:004.04_115 reference_value: 0.417 group: HCNO tags: "N-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.04 hydrogen cyanide ... borane(H) 1.25 curve: 004.04 curve_name: hydrogen cyanide ... borane(H) curve_x: 1.25 shortname: 004.04_1.25_hydrogen_cyanide--borane_H geometry: NCIA_Rep739x5:004.04_125 reference_value: 0.057 group: HCNO tags: "N-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.05 hydrogen cyanide ... dihydrogen 1.00 curve: 004.05 curve_name: hydrogen cyanide ... dihydrogen curve_x: 1.00 shortname: 004.05_1.00_hydrogen_cyanide--dihydrogen geometry: NCIA_Rep739x5:004.05_100 reference_value: 2.210 group: HCNO tags: "N-H,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.05 hydrogen cyanide ... dihydrogen 1.05 curve: 004.05 curve_name: hydrogen cyanide ... dihydrogen curve_x: 1.05 shortname: 004.05_1.05_hydrogen_cyanide--dihydrogen geometry: NCIA_Rep739x5:004.05_105 reference_value: 1.175 group: HCNO tags: "N-H,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.05 hydrogen cyanide ... dihydrogen 1.10 curve: 004.05 curve_name: hydrogen cyanide ... dihydrogen curve_x: 1.10 shortname: 004.05_1.10_hydrogen_cyanide--dihydrogen geometry: NCIA_Rep739x5:004.05_110 reference_value: 0.485 group: HCNO tags: "N-H,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.05 hydrogen cyanide ... dihydrogen 1.15 curve: 004.05 curve_name: hydrogen cyanide ... dihydrogen curve_x: 1.15 shortname: 004.05_1.15_hydrogen_cyanide--dihydrogen geometry: NCIA_Rep739x5:004.05_115 reference_value: 0.038 group: HCNO tags: "N-H,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.05 hydrogen cyanide ... dihydrogen 1.25 curve: 004.05 curve_name: hydrogen cyanide ... dihydrogen curve_x: 1.25 shortname: 004.05_1.25_hydrogen_cyanide--dihydrogen geometry: NCIA_Rep739x5:004.05_125 reference_value: -0.404 group: HCNO tags: "N-H,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.06 hydrogen cyanide ... ethyne(H) 1.00 curve: 004.06 curve_name: hydrogen cyanide ... ethyne(H) curve_x: 1.00 shortname: 004.06_1.00_hydrogen_cyanide--ethyne_H geometry: NCIA_Rep739x5:004.06_100 reference_value: 2.323 group: HCNO tags: "N-H,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.06 hydrogen cyanide ... ethyne(H) 1.05 curve: 004.06 curve_name: hydrogen cyanide ... ethyne(H) curve_x: 1.05 shortname: 004.06_1.05_hydrogen_cyanide--ethyne_H geometry: NCIA_Rep739x5:004.06_105 reference_value: 0.497 group: HCNO tags: "N-H,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.06 hydrogen cyanide ... ethyne(H) 1.10 curve: 004.06 curve_name: hydrogen cyanide ... ethyne(H) curve_x: 1.10 shortname: 004.06_1.10_hydrogen_cyanide--ethyne_H geometry: NCIA_Rep739x5:004.06_110 reference_value: -0.745 group: HCNO tags: "N-H,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.06 hydrogen cyanide ... ethyne(H) 1.15 curve: 004.06 curve_name: hydrogen cyanide ... ethyne(H) curve_x: 1.15 shortname: 004.06_1.15_hydrogen_cyanide--ethyne_H geometry: NCIA_Rep739x5:004.06_115 reference_value: -1.556 group: HCNO tags: "N-H,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.06 hydrogen cyanide ... ethyne(H) 1.25 curve: 004.06 curve_name: hydrogen cyanide ... ethyne(H) curve_x: 1.25 shortname: 004.06_1.25_hydrogen_cyanide--ethyne_H geometry: NCIA_Rep739x5:004.06_125 reference_value: -2.336 group: HCNO tags: "N-H,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.07 hydrogen fluoride ... ammonia 1.00 curve: 004.07 curve_name: hydrogen fluoride ... ammonia curve_x: 1.00 shortname: 004.07_1.00_hydrogen_fluoride--ammonia geometry: NCIA_Rep739x5:004.07_100 reference_value: 2.046 group: HCNO tags: "N-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 004.07 hydrogen fluoride ... ammonia 1.05 curve: 004.07 curve_name: hydrogen fluoride ... ammonia curve_x: 1.05 shortname: 004.07_1.05_hydrogen_fluoride--ammonia geometry: NCIA_Rep739x5:004.07_105 reference_value: -2.776 group: HCNO tags: "N-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 004.07 hydrogen fluoride ... ammonia 1.10 curve: 004.07 curve_name: hydrogen fluoride ... ammonia curve_x: 1.10 shortname: 004.07_1.10_hydrogen_fluoride--ammonia geometry: NCIA_Rep739x5:004.07_110 reference_value: -6.232 group: HCNO tags: "N-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 004.07 hydrogen fluoride ... ammonia 1.15 curve: 004.07 curve_name: hydrogen fluoride ... ammonia curve_x: 1.15 shortname: 004.07_1.15_hydrogen_fluoride--ammonia geometry: NCIA_Rep739x5:004.07_115 reference_value: -8.654 group: HCNO tags: "N-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 004.07 hydrogen fluoride ... ammonia 1.25 curve: 004.07 curve_name: hydrogen fluoride ... ammonia curve_x: 1.25 shortname: 004.07_1.25_hydrogen_fluoride--ammonia geometry: NCIA_Rep739x5:004.07_125 reference_value: -11.298 group: HCNO tags: "N-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 004.08 hydrogen fluoride ... hydrogen cyanide 1.00 curve: 004.08 curve_name: hydrogen fluoride ... hydrogen cyanide curve_x: 1.00 shortname: 004.08_1.00_hydrogen_fluoride--hydrogen_cyanide geometry: NCIA_Rep739x5:004.08_100 reference_value: 2.330 group: HCNO tags: "N-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 004.08 hydrogen fluoride ... hydrogen cyanide 1.05 curve: 004.08 curve_name: hydrogen fluoride ... hydrogen cyanide curve_x: 1.05 shortname: 004.08_1.05_hydrogen_fluoride--hydrogen_cyanide geometry: NCIA_Rep739x5:004.08_105 reference_value: -1.146 group: HCNO tags: "N-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 004.08 hydrogen fluoride ... hydrogen cyanide 1.10 curve: 004.08 curve_name: hydrogen fluoride ... hydrogen cyanide curve_x: 1.10 shortname: 004.08_1.10_hydrogen_fluoride--hydrogen_cyanide geometry: NCIA_Rep739x5:004.08_110 reference_value: -3.597 group: HCNO tags: "N-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 004.08 hydrogen fluoride ... hydrogen cyanide 1.15 curve: 004.08 curve_name: hydrogen fluoride ... hydrogen cyanide curve_x: 1.15 shortname: 004.08_1.15_hydrogen_fluoride--hydrogen_cyanide geometry: NCIA_Rep739x5:004.08_115 reference_value: -5.269 group: HCNO tags: "N-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 004.08 hydrogen fluoride ... hydrogen cyanide 1.25 curve: 004.08 curve_name: hydrogen fluoride ... hydrogen cyanide curve_x: 1.25 shortname: 004.08_1.25_hydrogen_fluoride--hydrogen_cyanide geometry: NCIA_Rep739x5:004.08_125 reference_value: -7.016 group: HCNO tags: "N-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 004.09 methane(H) ... ammonia 1.00 curve: 004.09 curve_name: methane(H) ... ammonia curve_x: 1.00 shortname: 004.09_1.00_methane_H--ammonia geometry: NCIA_Rep739x5:004.09_100 reference_value: 2.492 group: HCNO tags: "N-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.09 methane(H) ... ammonia 1.05 curve: 004.09 curve_name: methane(H) ... ammonia curve_x: 1.05 shortname: 004.09_1.05_methane_H--ammonia geometry: NCIA_Rep739x5:004.09_105 reference_value: 1.291 group: HCNO tags: "N-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.09 methane(H) ... ammonia 1.10 curve: 004.09 curve_name: methane(H) ... ammonia curve_x: 1.10 shortname: 004.09_1.10_methane_H--ammonia geometry: NCIA_Rep739x5:004.09_110 reference_value: 0.476 group: HCNO tags: "N-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.09 methane(H) ... ammonia 1.15 curve: 004.09 curve_name: methane(H) ... ammonia curve_x: 1.15 shortname: 004.09_1.15_methane_H--ammonia geometry: NCIA_Rep739x5:004.09_115 reference_value: -0.059 group: HCNO tags: "N-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.09 methane(H) ... ammonia 1.25 curve: 004.09 curve_name: methane(H) ... ammonia curve_x: 1.25 shortname: 004.09_1.25_methane_H--ammonia geometry: NCIA_Rep739x5:004.09_125 reference_value: -0.600 group: HCNO tags: "N-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.10 methane(H) ... hydrogen cyanide 1.00 curve: 004.10 curve_name: methane(H) ... hydrogen cyanide curve_x: 1.00 shortname: 004.10_1.00_methane_H--hydrogen_cyanide geometry: NCIA_Rep739x5:004.10_100 reference_value: 2.139 group: HCNO tags: "N-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.10 methane(H) ... hydrogen cyanide 1.05 curve: 004.10 curve_name: methane(H) ... hydrogen cyanide curve_x: 1.05 shortname: 004.10_1.05_methane_H--hydrogen_cyanide geometry: NCIA_Rep739x5:004.10_105 reference_value: 1.087 group: HCNO tags: "N-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.10 methane(H) ... hydrogen cyanide 1.10 curve: 004.10 curve_name: methane(H) ... hydrogen cyanide curve_x: 1.10 shortname: 004.10_1.10_methane_H--hydrogen_cyanide geometry: NCIA_Rep739x5:004.10_110 reference_value: 0.395 group: HCNO tags: "N-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.10 methane(H) ... hydrogen cyanide 1.15 curve: 004.10 curve_name: methane(H) ... hydrogen cyanide curve_x: 1.15 shortname: 004.10_1.15_methane_H--hydrogen_cyanide geometry: NCIA_Rep739x5:004.10_115 reference_value: -0.048 group: HCNO tags: "N-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.10 methane(H) ... hydrogen cyanide 1.25 curve: 004.10 curve_name: methane(H) ... hydrogen cyanide curve_x: 1.25 shortname: 004.10_1.25_methane_H--hydrogen_cyanide geometry: NCIA_Rep739x5:004.10_125 reference_value: -0.471 group: HCNO tags: "N-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.11 methylamine ... borane(H) 1.00 curve: 004.11 curve_name: methylamine ... borane(H) curve_x: 1.00 shortname: 004.11_1.00_methylamine--borane_H geometry: NCIA_Rep739x5:004.11_100 reference_value: 2.480 group: HCNO tags: "N-H,scaling1.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 004.11 methylamine ... borane(H) 1.05 curve: 004.11 curve_name: methylamine ... borane(H) curve_x: 1.05 shortname: 004.11_1.05_methylamine--borane_H geometry: NCIA_Rep739x5:004.11_105 reference_value: 1.554 group: HCNO tags: "N-H,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 004.11 methylamine ... borane(H) 1.10 curve: 004.11 curve_name: methylamine ... borane(H) curve_x: 1.10 shortname: 004.11_1.10_methylamine--borane_H geometry: NCIA_Rep739x5:004.11_110 reference_value: 0.923 group: HCNO tags: "N-H,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 004.11 methylamine ... borane(H) 1.15 curve: 004.11 curve_name: methylamine ... borane(H) curve_x: 1.15 shortname: 004.11_1.15_methylamine--borane_H geometry: NCIA_Rep739x5:004.11_115 reference_value: 0.502 group: HCNO tags: "N-H,scaling1.15,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 004.11 methylamine ... borane(H) 1.25 curve: 004.11 curve_name: methylamine ... borane(H) curve_x: 1.25 shortname: 004.11_1.25_methylamine--borane_H geometry: NCIA_Rep739x5:004.11_125 reference_value: 0.056 group: HCNO tags: "N-H,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 004.12 methylamine ... dihydrogen 1.00 curve: 004.12 curve_name: methylamine ... dihydrogen curve_x: 1.00 shortname: 004.12_1.00_methylamine--dihydrogen geometry: NCIA_Rep739x5:004.12_100 reference_value: 2.980 group: HCNO tags: "N-H,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.12 methylamine ... dihydrogen 1.05 curve: 004.12 curve_name: methylamine ... dihydrogen curve_x: 1.05 shortname: 004.12_1.05_methylamine--dihydrogen geometry: NCIA_Rep739x5:004.12_105 reference_value: 1.663 group: HCNO tags: "N-H,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.12 methylamine ... dihydrogen 1.10 curve: 004.12 curve_name: methylamine ... dihydrogen curve_x: 1.10 shortname: 004.12_1.10_methylamine--dihydrogen geometry: NCIA_Rep739x5:004.12_110 reference_value: 0.738 group: HCNO tags: "N-H,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.12 methylamine ... dihydrogen 1.15 curve: 004.12 curve_name: methylamine ... dihydrogen curve_x: 1.15 shortname: 004.12_1.15_methylamine--dihydrogen geometry: NCIA_Rep739x5:004.12_115 reference_value: 0.106 group: HCNO tags: "N-H,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.12 methylamine ... dihydrogen 1.25 curve: 004.12 curve_name: methylamine ... dihydrogen curve_x: 1.25 shortname: 004.12_1.25_methylamine--dihydrogen geometry: NCIA_Rep739x5:004.12_125 reference_value: -0.577 group: HCNO tags: "N-H,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.13 methylamine ... ethyne(H) 1.00 curve: 004.13 curve_name: methylamine ... ethyne(H) curve_x: 1.00 shortname: 004.13_1.00_methylamine--ethyne_H geometry: NCIA_Rep739x5:004.13_100 reference_value: 2.842 group: HCNO tags: "N-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 004.13 methylamine ... ethyne(H) 1.05 curve: 004.13 curve_name: methylamine ... ethyne(H) curve_x: 1.05 shortname: 004.13_1.05_methylamine--ethyne_H geometry: NCIA_Rep739x5:004.13_105 reference_value: 0.470 group: HCNO tags: "N-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 004.13 methylamine ... ethyne(H) 1.10 curve: 004.13 curve_name: methylamine ... ethyne(H) curve_x: 1.10 shortname: 004.13_1.10_methylamine--ethyne_H geometry: NCIA_Rep739x5:004.13_110 reference_value: -1.207 group: HCNO tags: "N-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 004.13 methylamine ... ethyne(H) 1.15 curve: 004.13 curve_name: methylamine ... ethyne(H) curve_x: 1.15 shortname: 004.13_1.15_methylamine--ethyne_H geometry: NCIA_Rep739x5:004.13_115 reference_value: -2.356 group: HCNO tags: "N-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 004.13 methylamine ... ethyne(H) 1.25 curve: 004.13 curve_name: methylamine ... ethyne(H) curve_x: 1.25 shortname: 004.13_1.25_methylamine--ethyne_H geometry: NCIA_Rep739x5:004.13_125 reference_value: -3.569 group: HCNO tags: "N-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 004.14 methylamine ... hydrogen fluoride 1.00 curve: 004.14 curve_name: methylamine ... hydrogen fluoride curve_x: 1.00 shortname: 004.14_1.00_methylamine--hydrogen_fluoride geometry: NCIA_Rep739x5:004.14_100 reference_value: 2.478 group: HCNO tags: "N-H,scaling1.00,cluster020,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.14 methylamine ... hydrogen fluoride 1.05 curve: 004.14 curve_name: methylamine ... hydrogen fluoride curve_x: 1.05 shortname: 004.14_1.05_methylamine--hydrogen_fluoride geometry: NCIA_Rep739x5:004.14_105 reference_value: -2.720 group: HCNO tags: "N-H,scaling1.05,cluster020,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.14 methylamine ... hydrogen fluoride 1.10 curve: 004.14 curve_name: methylamine ... hydrogen fluoride curve_x: 1.10 shortname: 004.14_1.10_methylamine--hydrogen_fluoride geometry: NCIA_Rep739x5:004.14_110 reference_value: -6.463 group: HCNO tags: "N-H,scaling1.10,cluster020,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.14 methylamine ... hydrogen fluoride 1.15 curve: 004.14 curve_name: methylamine ... hydrogen fluoride curve_x: 1.15 shortname: 004.14_1.15_methylamine--hydrogen_fluoride geometry: NCIA_Rep739x5:004.14_115 reference_value: -9.095 group: HCNO tags: "N-H,scaling1.15,cluster020,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.14 methylamine ... hydrogen fluoride 1.25 curve: 004.14 curve_name: methylamine ... hydrogen fluoride curve_x: 1.25 shortname: 004.14_1.25_methylamine--hydrogen_fluoride geometry: NCIA_Rep739x5:004.14_125 reference_value: -12.024 group: HCNO tags: "N-H,scaling1.25,cluster020,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.15 methylamine ... methane(H) 1.00 curve: 004.15 curve_name: methylamine ... methane(H) curve_x: 1.00 shortname: 004.15_1.00_methylamine--methane_H geometry: NCIA_Rep739x5:004.15_100 reference_value: 2.553 group: HCNO tags: "N-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 004.15 methylamine ... methane(H) 1.05 curve: 004.15 curve_name: methylamine ... methane(H) curve_x: 1.05 shortname: 004.15_1.05_methylamine--methane_H geometry: NCIA_Rep739x5:004.15_105 reference_value: 1.266 group: HCNO tags: "N-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 004.15 methylamine ... methane(H) 1.10 curve: 004.15 curve_name: methylamine ... methane(H) curve_x: 1.10 shortname: 004.15_1.10_methylamine--methane_H geometry: NCIA_Rep739x5:004.15_110 reference_value: 0.391 group: HCNO tags: "N-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 004.15 methylamine ... methane(H) 1.15 curve: 004.15 curve_name: methylamine ... methane(H) curve_x: 1.15 shortname: 004.15_1.15_methylamine--methane_H geometry: NCIA_Rep739x5:004.15_115 reference_value: -0.187 group: HCNO tags: "N-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 004.15 methylamine ... methane(H) 1.25 curve: 004.15 curve_name: methylamine ... methane(H) curve_x: 1.25 shortname: 004.15_1.25_methylamine--methane_H geometry: NCIA_Rep739x5:004.15_125 reference_value: -0.770 group: HCNO tags: "N-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 004.16 nitromethane ... borane(H) 1.00 curve: 004.16 curve_name: nitromethane ... borane(H) curve_x: 1.00 shortname: 004.16_1.00_nitromethane--borane_H geometry: NCIA_Rep739x5:004.16_100 reference_value: 1.624 group: HCNO tags: "N-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.16 nitromethane ... borane(H) 1.05 curve: 004.16 curve_name: nitromethane ... borane(H) curve_x: 1.05 shortname: 004.16_1.05_nitromethane--borane_H geometry: NCIA_Rep739x5:004.16_105 reference_value: 0.543 group: HCNO tags: "N-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.16 nitromethane ... borane(H) 1.10 curve: 004.16 curve_name: nitromethane ... borane(H) curve_x: 1.10 shortname: 004.16_1.10_nitromethane--borane_H geometry: NCIA_Rep739x5:004.16_110 reference_value: -0.139 group: HCNO tags: "N-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.16 nitromethane ... borane(H) 1.15 curve: 004.16 curve_name: nitromethane ... borane(H) curve_x: 1.15 shortname: 004.16_1.15_nitromethane--borane_H geometry: NCIA_Rep739x5:004.16_115 reference_value: -0.547 group: HCNO tags: "N-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.16 nitromethane ... borane(H) 1.25 curve: 004.16 curve_name: nitromethane ... borane(H) curve_x: 1.25 shortname: 004.16_1.25_nitromethane--borane_H geometry: NCIA_Rep739x5:004.16_125 reference_value: -0.871 group: HCNO tags: "N-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.17 nitromethane ... dihydrogen 1.00 curve: 004.17 curve_name: nitromethane ... dihydrogen curve_x: 1.00 shortname: 004.17_1.00_nitromethane--dihydrogen geometry: NCIA_Rep739x5:004.17_100 reference_value: 1.648 group: HCNO tags: "N-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 004.17 nitromethane ... dihydrogen 1.05 curve: 004.17 curve_name: nitromethane ... dihydrogen curve_x: 1.05 shortname: 004.17_1.05_nitromethane--dihydrogen geometry: NCIA_Rep739x5:004.17_105 reference_value: 0.830 group: HCNO tags: "N-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 004.17 nitromethane ... dihydrogen 1.10 curve: 004.17 curve_name: nitromethane ... dihydrogen curve_x: 1.10 shortname: 004.17_1.10_nitromethane--dihydrogen geometry: NCIA_Rep739x5:004.17_110 reference_value: 0.313 group: HCNO tags: "N-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 004.17 nitromethane ... dihydrogen 1.15 curve: 004.17 curve_name: nitromethane ... dihydrogen curve_x: 1.15 shortname: 004.17_1.15_nitromethane--dihydrogen geometry: NCIA_Rep739x5:004.17_115 reference_value: -0.001 group: HCNO tags: "N-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 004.17 nitromethane ... dihydrogen 1.25 curve: 004.17 curve_name: nitromethane ... dihydrogen curve_x: 1.25 shortname: 004.17_1.25_nitromethane--dihydrogen geometry: NCIA_Rep739x5:004.17_125 reference_value: -0.274 group: HCNO tags: "N-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 004.18 nitromethane ... ethyne(H) 1.00 curve: 004.18 curve_name: nitromethane ... ethyne(H) curve_x: 1.00 shortname: 004.18_1.00_nitromethane--ethyne_H geometry: NCIA_Rep739x5:004.18_100 reference_value: 1.982 group: HCNO tags: "N-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.18 nitromethane ... ethyne(H) 1.05 curve: 004.18 curve_name: nitromethane ... ethyne(H) curve_x: 1.05 shortname: 004.18_1.05_nitromethane--ethyne_H geometry: NCIA_Rep739x5:004.18_105 reference_value: 1.107 group: HCNO tags: "N-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.18 nitromethane ... ethyne(H) 1.10 curve: 004.18 curve_name: nitromethane ... ethyne(H) curve_x: 1.10 shortname: 004.18_1.10_nitromethane--ethyne_H geometry: NCIA_Rep739x5:004.18_110 reference_value: 0.549 group: HCNO tags: "N-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.18 nitromethane ... ethyne(H) 1.15 curve: 004.18 curve_name: nitromethane ... ethyne(H) curve_x: 1.15 shortname: 004.18_1.15_nitromethane--ethyne_H geometry: NCIA_Rep739x5:004.18_115 reference_value: 0.203 group: HCNO tags: "N-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.18 nitromethane ... ethyne(H) 1.25 curve: 004.18 curve_name: nitromethane ... ethyne(H) curve_x: 1.25 shortname: 004.18_1.25_nitromethane--ethyne_H geometry: NCIA_Rep739x5:004.18_125 reference_value: -0.114 group: HCNO tags: "N-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.19 nitromethane ... hydrogen fluoride 1.00 curve: 004.19 curve_name: nitromethane ... hydrogen fluoride curve_x: 1.00 shortname: 004.19_1.00_nitromethane--hydrogen_fluoride geometry: NCIA_Rep739x5:004.19_100 reference_value: 2.382 group: HCNO tags: "N-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.19 nitromethane ... hydrogen fluoride 1.05 curve: 004.19 curve_name: nitromethane ... hydrogen fluoride curve_x: 1.05 shortname: 004.19_1.05_nitromethane--hydrogen_fluoride geometry: NCIA_Rep739x5:004.19_105 reference_value: 1.725 group: HCNO tags: "N-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.19 nitromethane ... hydrogen fluoride 1.10 curve: 004.19 curve_name: nitromethane ... hydrogen fluoride curve_x: 1.10 shortname: 004.19_1.10_nitromethane--hydrogen_fluoride geometry: NCIA_Rep739x5:004.19_110 reference_value: 1.281 group: HCNO tags: "N-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.19 nitromethane ... hydrogen fluoride 1.15 curve: 004.19 curve_name: nitromethane ... hydrogen fluoride curve_x: 1.15 shortname: 004.19_1.15_nitromethane--hydrogen_fluoride geometry: NCIA_Rep739x5:004.19_115 reference_value: 0.981 group: HCNO tags: "N-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.19 nitromethane ... hydrogen fluoride 1.25 curve: 004.19 curve_name: nitromethane ... hydrogen fluoride curve_x: 1.25 shortname: 004.19_1.25_nitromethane--hydrogen_fluoride geometry: NCIA_Rep739x5:004.19_125 reference_value: 0.637 group: HCNO tags: "N-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.20 nitromethane ... methane(H) 1.00 curve: 004.20 curve_name: nitromethane ... methane(H) curve_x: 1.00 shortname: 004.20_1.00_nitromethane--methane_H geometry: NCIA_Rep739x5:004.20_100 reference_value: 1.682 group: HCNO tags: "N-H,scaling1.00,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 004.20 nitromethane ... methane(H) 1.05 curve: 004.20 curve_name: nitromethane ... methane(H) curve_x: 1.05 shortname: 004.20_1.05_nitromethane--methane_H geometry: NCIA_Rep739x5:004.20_105 reference_value: 0.683 group: HCNO tags: "N-H,scaling1.05,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 004.20 nitromethane ... methane(H) 1.10 curve: 004.20 curve_name: nitromethane ... methane(H) curve_x: 1.10 shortname: 004.20_1.10_nitromethane--methane_H geometry: NCIA_Rep739x5:004.20_110 reference_value: 0.051 group: HCNO tags: "N-H,scaling1.10,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 004.20 nitromethane ... methane(H) 1.15 curve: 004.20 curve_name: nitromethane ... methane(H) curve_x: 1.15 shortname: 004.20_1.15_nitromethane--methane_H geometry: NCIA_Rep739x5:004.20_115 reference_value: -0.330 group: HCNO tags: "N-H,scaling1.15,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 004.20 nitromethane ... methane(H) 1.25 curve: 004.20 curve_name: nitromethane ... methane(H) curve_x: 1.25 shortname: 004.20_1.25_nitromethane--methane_H geometry: NCIA_Rep739x5:004.20_125 reference_value: -0.643 group: HCNO tags: "N-H,scaling1.25,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 004.21 pyridine ... borane(H) 1.00 curve: 004.21 curve_name: pyridine ... borane(H) curve_x: 1.00 shortname: 004.21_1.00_pyridine--borane_H geometry: NCIA_Rep739x5:004.21_100 reference_value: 2.483 group: HCNO tags: "N-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.21 pyridine ... borane(H) 1.05 curve: 004.21 curve_name: pyridine ... borane(H) curve_x: 1.05 shortname: 004.21_1.05_pyridine--borane_H geometry: NCIA_Rep739x5:004.21_105 reference_value: 1.522 group: HCNO tags: "N-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.21 pyridine ... borane(H) 1.10 curve: 004.21 curve_name: pyridine ... borane(H) curve_x: 1.10 shortname: 004.21_1.10_pyridine--borane_H geometry: NCIA_Rep739x5:004.21_110 reference_value: 0.872 group: HCNO tags: "N-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.21 pyridine ... borane(H) 1.15 curve: 004.21 curve_name: pyridine ... borane(H) curve_x: 1.15 shortname: 004.21_1.15_pyridine--borane_H geometry: NCIA_Rep739x5:004.21_115 reference_value: 0.442 group: HCNO tags: "N-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.21 pyridine ... borane(H) 1.25 curve: 004.21 curve_name: pyridine ... borane(H) curve_x: 1.25 shortname: 004.21_1.25_pyridine--borane_H geometry: NCIA_Rep739x5:004.21_125 reference_value: -0.007 group: HCNO tags: "N-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.22 pyridine ... dihydrogen 1.00 curve: 004.22 curve_name: pyridine ... dihydrogen curve_x: 1.00 shortname: 004.22_1.00_pyridine--dihydrogen geometry: NCIA_Rep739x5:004.22_100 reference_value: 2.970 group: HCNO tags: "N-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 004.22 pyridine ... dihydrogen 1.05 curve: 004.22 curve_name: pyridine ... dihydrogen curve_x: 1.05 shortname: 004.22_1.05_pyridine--dihydrogen geometry: NCIA_Rep739x5:004.22_105 reference_value: 1.621 group: HCNO tags: "N-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 004.22 pyridine ... dihydrogen 1.10 curve: 004.22 curve_name: pyridine ... dihydrogen curve_x: 1.10 shortname: 004.22_1.10_pyridine--dihydrogen geometry: NCIA_Rep739x5:004.22_110 reference_value: 0.682 group: HCNO tags: "N-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 004.22 pyridine ... dihydrogen 1.15 curve: 004.22 curve_name: pyridine ... dihydrogen curve_x: 1.15 shortname: 004.22_1.15_pyridine--dihydrogen geometry: NCIA_Rep739x5:004.22_115 reference_value: 0.044 group: HCNO tags: "N-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 004.22 pyridine ... dihydrogen 1.25 curve: 004.22 curve_name: pyridine ... dihydrogen curve_x: 1.25 shortname: 004.22_1.25_pyridine--dihydrogen geometry: NCIA_Rep739x5:004.22_125 reference_value: -0.636 group: HCNO tags: "N-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 004.23 pyridine ... ethyne(H) 1.00 curve: 004.23 curve_name: pyridine ... ethyne(H) curve_x: 1.00 shortname: 004.23_1.00_pyridine--ethyne_H geometry: NCIA_Rep739x5:004.23_100 reference_value: 3.040 group: HCNO tags: "N-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.23 pyridine ... ethyne(H) 1.05 curve: 004.23 curve_name: pyridine ... ethyne(H) curve_x: 1.05 shortname: 004.23_1.05_pyridine--ethyne_H geometry: NCIA_Rep739x5:004.23_105 reference_value: 0.597 group: HCNO tags: "N-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.23 pyridine ... ethyne(H) 1.10 curve: 004.23 curve_name: pyridine ... ethyne(H) curve_x: 1.10 shortname: 004.23_1.10_pyridine--ethyne_H geometry: NCIA_Rep739x5:004.23_110 reference_value: -1.129 group: HCNO tags: "N-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.23 pyridine ... ethyne(H) 1.15 curve: 004.23 curve_name: pyridine ... ethyne(H) curve_x: 1.15 shortname: 004.23_1.15_pyridine--ethyne_H geometry: NCIA_Rep739x5:004.23_115 reference_value: -2.316 group: HCNO tags: "N-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.23 pyridine ... ethyne(H) 1.25 curve: 004.23 curve_name: pyridine ... ethyne(H) curve_x: 1.25 shortname: 004.23_1.25_pyridine--ethyne_H geometry: NCIA_Rep739x5:004.23_125 reference_value: -3.566 group: HCNO tags: "N-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.24 pyridine ... hydrogen fluoride 1.00 curve: 004.24 curve_name: pyridine ... hydrogen fluoride curve_x: 1.00 shortname: 004.24_1.00_pyridine--hydrogen_fluoride geometry: NCIA_Rep739x5:004.24_100 reference_value: 3.210 group: HCNO tags: "N-H,scaling1.00,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 004.24 pyridine ... hydrogen fluoride 1.05 curve: 004.24 curve_name: pyridine ... hydrogen fluoride curve_x: 1.05 shortname: 004.24_1.05_pyridine--hydrogen_fluoride geometry: NCIA_Rep739x5:004.24_105 reference_value: -1.977 group: HCNO tags: "N-H,scaling1.05,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 004.24 pyridine ... hydrogen fluoride 1.10 curve: 004.24 curve_name: pyridine ... hydrogen fluoride curve_x: 1.10 shortname: 004.24_1.10_pyridine--hydrogen_fluoride geometry: NCIA_Rep739x5:004.24_110 reference_value: -5.734 group: HCNO tags: "N-H,scaling1.10,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 004.24 pyridine ... hydrogen fluoride 1.15 curve: 004.24 curve_name: pyridine ... hydrogen fluoride curve_x: 1.15 shortname: 004.24_1.15_pyridine--hydrogen_fluoride geometry: NCIA_Rep739x5:004.24_115 reference_value: -8.384 group: HCNO tags: "N-H,scaling1.15,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 004.24 pyridine ... hydrogen fluoride 1.25 curve: 004.24 curve_name: pyridine ... hydrogen fluoride curve_x: 1.25 shortname: 004.24_1.25_pyridine--hydrogen_fluoride geometry: NCIA_Rep739x5:004.24_125 reference_value: -11.346 group: HCNO tags: "N-H,scaling1.25,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 004.25 pyridine ... methane(H) 1.00 curve: 004.25 curve_name: pyridine ... methane(H) curve_x: 1.00 shortname: 004.25_1.00_pyridine--methane_H geometry: NCIA_Rep739x5:004.25_100 reference_value: 2.613 group: HCNO tags: "N-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.25 pyridine ... methane(H) 1.05 curve: 004.25 curve_name: pyridine ... methane(H) curve_x: 1.05 shortname: 004.25_1.05_pyridine--methane_H geometry: NCIA_Rep739x5:004.25_105 reference_value: 1.270 group: HCNO tags: "N-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.25 pyridine ... methane(H) 1.10 curve: 004.25 curve_name: pyridine ... methane(H) curve_x: 1.10 shortname: 004.25_1.10_pyridine--methane_H geometry: NCIA_Rep739x5:004.25_110 reference_value: 0.353 group: HCNO tags: "N-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.25 pyridine ... methane(H) 1.15 curve: 004.25 curve_name: pyridine ... methane(H) curve_x: 1.15 shortname: 004.25_1.15_pyridine--methane_H geometry: NCIA_Rep739x5:004.25_115 reference_value: -0.249 group: HCNO tags: "N-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 004.25 pyridine ... methane(H) 1.25 curve: 004.25 curve_name: pyridine ... methane(H) curve_x: 1.25 shortname: 004.25_1.25_pyridine--methane_H geometry: NCIA_Rep739x5:004.25_125 reference_value: -0.852 group: HCNO tags: "N-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.01 benzene ... ammonia 1.00 curve: 005.01 curve_name: benzene ... ammonia curve_x: 1.00 shortname: 005.01_1.00_benzene--ammonia geometry: NCIA_Rep739x5:005.01_100 reference_value: 2.395 group: HCNO tags: "N-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 005.01 benzene ... ammonia 1.05 curve: 005.01 curve_name: benzene ... ammonia curve_x: 1.05 shortname: 005.01_1.05_benzene--ammonia geometry: NCIA_Rep739x5:005.01_105 reference_value: 1.427 group: HCNO tags: "N-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 005.01 benzene ... ammonia 1.10 curve: 005.01 curve_name: benzene ... ammonia curve_x: 1.10 shortname: 005.01_1.10_benzene--ammonia geometry: NCIA_Rep739x5:005.01_110 reference_value: 0.854 group: HCNO tags: "N-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 005.01 benzene ... ammonia 1.15 curve: 005.01 curve_name: benzene ... ammonia curve_x: 1.15 shortname: 005.01_1.15_benzene--ammonia geometry: NCIA_Rep739x5:005.01_115 reference_value: 0.530 group: HCNO tags: "N-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 005.01 benzene ... ammonia 1.25 curve: 005.01 curve_name: benzene ... ammonia curve_x: 1.25 shortname: 005.01_1.25_benzene--ammonia geometry: NCIA_Rep739x5:005.01_125 reference_value: 0.277 group: HCNO tags: "N-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 005.02 ethene ... ammonia 1.00 curve: 005.02 curve_name: ethene ... ammonia curve_x: 1.00 shortname: 005.02_1.00_ethene--ammonia geometry: NCIA_Rep739x5:005.02_100 reference_value: 2.382 group: HCNO tags: "N-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 005.02 ethene ... ammonia 1.05 curve: 005.02 curve_name: ethene ... ammonia curve_x: 1.05 shortname: 005.02_1.05_ethene--ammonia geometry: NCIA_Rep739x5:005.02_105 reference_value: 1.645 group: HCNO tags: "N-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 005.02 ethene ... ammonia 1.10 curve: 005.02 curve_name: ethene ... ammonia curve_x: 1.10 shortname: 005.02_1.10_ethene--ammonia geometry: NCIA_Rep739x5:005.02_110 reference_value: 1.172 group: HCNO tags: "N-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 005.02 ethene ... ammonia 1.15 curve: 005.02 curve_name: ethene ... ammonia curve_x: 1.15 shortname: 005.02_1.15_ethene--ammonia geometry: NCIA_Rep739x5:005.02_115 reference_value: 0.867 group: HCNO tags: "N-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 005.02 ethene ... ammonia 1.25 curve: 005.02 curve_name: ethene ... ammonia curve_x: 1.25 shortname: 005.02_1.25_ethene--ammonia geometry: NCIA_Rep739x5:005.02_125 reference_value: 0.542 group: HCNO tags: "N-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 005.03 ethyne(C) ... ammonia 1.00 curve: 005.03 curve_name: ethyne(C) ... ammonia curve_x: 1.00 shortname: 005.03_1.00_ethyne_C--ammonia geometry: NCIA_Rep739x5:005.03_100 reference_value: 2.298 group: HCNO tags: "N-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 005.03 ethyne(C) ... ammonia 1.05 curve: 005.03 curve_name: ethyne(C) ... ammonia curve_x: 1.05 shortname: 005.03_1.05_ethyne_C--ammonia geometry: NCIA_Rep739x5:005.03_105 reference_value: 1.583 group: HCNO tags: "N-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 005.03 ethyne(C) ... ammonia 1.10 curve: 005.03 curve_name: ethyne(C) ... ammonia curve_x: 1.10 shortname: 005.03_1.10_ethyne_C--ammonia geometry: NCIA_Rep739x5:005.03_110 reference_value: 1.130 group: HCNO tags: "N-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 005.03 ethyne(C) ... ammonia 1.15 curve: 005.03 curve_name: ethyne(C) ... ammonia curve_x: 1.15 shortname: 005.03_1.15_ethyne_C--ammonia geometry: NCIA_Rep739x5:005.03_115 reference_value: 0.843 group: HCNO tags: "N-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 005.03 ethyne(C) ... ammonia 1.25 curve: 005.03 curve_name: ethyne(C) ... ammonia curve_x: 1.25 shortname: 005.03_1.25_ethyne_C--ammonia geometry: NCIA_Rep739x5:005.03_125 reference_value: 0.539 group: HCNO tags: "N-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 005.04 hydrogen cyanide ... benzene 1.00 curve: 005.04 curve_name: hydrogen cyanide ... benzene curve_x: 1.00 shortname: 005.04_1.00_hydrogen_cyanide--benzene geometry: NCIA_Rep739x5:005.04_100 reference_value: 2.208 group: HCNO tags: "N-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 005.04 hydrogen cyanide ... benzene 1.05 curve: 005.04 curve_name: hydrogen cyanide ... benzene curve_x: 1.05 shortname: 005.04_1.05_hydrogen_cyanide--benzene geometry: NCIA_Rep739x5:005.04_105 reference_value: 1.265 group: HCNO tags: "N-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 005.04 hydrogen cyanide ... benzene 1.10 curve: 005.04 curve_name: hydrogen cyanide ... benzene curve_x: 1.10 shortname: 005.04_1.10_hydrogen_cyanide--benzene geometry: NCIA_Rep739x5:005.04_110 reference_value: 0.722 group: HCNO tags: "N-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 005.04 hydrogen cyanide ... benzene 1.15 curve: 005.04 curve_name: hydrogen cyanide ... benzene curve_x: 1.15 shortname: 005.04_1.15_hydrogen_cyanide--benzene geometry: NCIA_Rep739x5:005.04_115 reference_value: 0.427 group: HCNO tags: "N-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 005.04 hydrogen cyanide ... benzene 1.25 curve: 005.04 curve_name: hydrogen cyanide ... benzene curve_x: 1.25 shortname: 005.04_1.25_hydrogen_cyanide--benzene geometry: NCIA_Rep739x5:005.04_125 reference_value: 0.218 group: HCNO tags: "N-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 005.05 hydrogen cyanide ... ethene 1.00 curve: 005.05 curve_name: hydrogen cyanide ... ethene curve_x: 1.00 shortname: 005.05_1.00_hydrogen_cyanide--ethene geometry: NCIA_Rep739x5:005.05_100 reference_value: 2.160 group: HCNO tags: "N-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 005.05 hydrogen cyanide ... ethene 1.05 curve: 005.05 curve_name: hydrogen cyanide ... ethene curve_x: 1.05 shortname: 005.05_1.05_hydrogen_cyanide--ethene geometry: NCIA_Rep739x5:005.05_105 reference_value: 1.406 group: HCNO tags: "N-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 005.05 hydrogen cyanide ... ethene 1.10 curve: 005.05 curve_name: hydrogen cyanide ... ethene curve_x: 1.10 shortname: 005.05_1.10_hydrogen_cyanide--ethene geometry: NCIA_Rep739x5:005.05_110 reference_value: 0.943 group: HCNO tags: "N-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 005.05 hydrogen cyanide ... ethene 1.15 curve: 005.05 curve_name: hydrogen cyanide ... ethene curve_x: 1.15 shortname: 005.05_1.15_hydrogen_cyanide--ethene geometry: NCIA_Rep739x5:005.05_115 reference_value: 0.662 group: HCNO tags: "N-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 005.05 hydrogen cyanide ... ethene 1.25 curve: 005.05 curve_name: hydrogen cyanide ... ethene curve_x: 1.25 shortname: 005.05_1.25_hydrogen_cyanide--ethene geometry: NCIA_Rep739x5:005.05_125 reference_value: 0.391 group: HCNO tags: "N-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 005.06 hydrogen cyanide ... ethyne(C) 1.00 curve: 005.06 curve_name: hydrogen cyanide ... ethyne(C) curve_x: 1.00 shortname: 005.06_1.00_hydrogen_cyanide--ethyne_C geometry: NCIA_Rep739x5:005.06_100 reference_value: 2.119 group: HCNO tags: "N-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 005.06 hydrogen cyanide ... ethyne(C) 1.05 curve: 005.06 curve_name: hydrogen cyanide ... ethyne(C) curve_x: 1.05 shortname: 005.06_1.05_hydrogen_cyanide--ethyne_C geometry: NCIA_Rep739x5:005.06_105 reference_value: 1.377 group: HCNO tags: "N-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 005.06 hydrogen cyanide ... ethyne(C) 1.10 curve: 005.06 curve_name: hydrogen cyanide ... ethyne(C) curve_x: 1.10 shortname: 005.06_1.10_hydrogen_cyanide--ethyne_C geometry: NCIA_Rep739x5:005.06_110 reference_value: 0.928 group: HCNO tags: "N-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 005.06 hydrogen cyanide ... ethyne(C) 1.15 curve: 005.06 curve_name: hydrogen cyanide ... ethyne(C) curve_x: 1.15 shortname: 005.06_1.15_hydrogen_cyanide--ethyne_C geometry: NCIA_Rep739x5:005.06_115 reference_value: 0.659 group: HCNO tags: "N-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 005.06 hydrogen cyanide ... ethyne(C) 1.25 curve: 005.06 curve_name: hydrogen cyanide ... ethyne(C) curve_x: 1.25 shortname: 005.06_1.25_hydrogen_cyanide--ethyne_C geometry: NCIA_Rep739x5:005.06_125 reference_value: 0.401 group: HCNO tags: "N-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 005.07 methane(C) ... ammonia 1.00 curve: 005.07 curve_name: methane(C) ... ammonia curve_x: 1.00 shortname: 005.07_1.00_methane_C--ammonia geometry: NCIA_Rep739x5:005.07_100 reference_value: 1.972 group: HCNO tags: "N-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.07 methane(C) ... ammonia 1.05 curve: 005.07 curve_name: methane(C) ... ammonia curve_x: 1.05 shortname: 005.07_1.05_methane_C--ammonia geometry: NCIA_Rep739x5:005.07_105 reference_value: 1.046 group: HCNO tags: "N-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.07 methane(C) ... ammonia 1.10 curve: 005.07 curve_name: methane(C) ... ammonia curve_x: 1.10 shortname: 005.07_1.10_methane_C--ammonia geometry: NCIA_Rep739x5:005.07_110 reference_value: 0.482 group: HCNO tags: "N-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.07 methane(C) ... ammonia 1.15 curve: 005.07 curve_name: methane(C) ... ammonia curve_x: 1.15 shortname: 005.07_1.15_methane_C--ammonia geometry: NCIA_Rep739x5:005.07_115 reference_value: 0.153 group: HCNO tags: "N-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.07 methane(C) ... ammonia 1.25 curve: 005.07 curve_name: methane(C) ... ammonia curve_x: 1.25 shortname: 005.07_1.25_methane_C--ammonia geometry: NCIA_Rep739x5:005.07_125 reference_value: -0.126 group: HCNO tags: "N-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.08 methane(C) ... hydrogen cyanide 1.00 curve: 005.08 curve_name: methane(C) ... hydrogen cyanide curve_x: 1.00 shortname: 005.08_1.00_methane_C--hydrogen_cyanide geometry: NCIA_Rep739x5:005.08_100 reference_value: 1.856 group: HCNO tags: "N-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.08 methane(C) ... hydrogen cyanide 1.05 curve: 005.08 curve_name: methane(C) ... hydrogen cyanide curve_x: 1.05 shortname: 005.08_1.05_methane_C--hydrogen_cyanide geometry: NCIA_Rep739x5:005.08_105 reference_value: 0.904 group: HCNO tags: "N-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.08 methane(C) ... hydrogen cyanide 1.10 curve: 005.08 curve_name: methane(C) ... hydrogen cyanide curve_x: 1.10 shortname: 005.08_1.10_methane_C--hydrogen_cyanide geometry: NCIA_Rep739x5:005.08_110 reference_value: 0.338 group: HCNO tags: "N-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.08 methane(C) ... hydrogen cyanide 1.15 curve: 005.08 curve_name: methane(C) ... hydrogen cyanide curve_x: 1.15 shortname: 005.08_1.15_methane_C--hydrogen_cyanide geometry: NCIA_Rep739x5:005.08_115 reference_value: 0.017 group: HCNO tags: "N-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.08 methane(C) ... hydrogen cyanide 1.25 curve: 005.08 curve_name: methane(C) ... hydrogen cyanide curve_x: 1.25 shortname: 005.08_1.25_methane_C--hydrogen_cyanide geometry: NCIA_Rep739x5:005.08_125 reference_value: -0.229 group: HCNO tags: "N-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.09 methylamine ... benzene 1.00 curve: 005.09 curve_name: methylamine ... benzene curve_x: 1.00 shortname: 005.09_1.00_methylamine--benzene geometry: NCIA_Rep739x5:005.09_100 reference_value: 2.550 group: HCNO tags: "N-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.09 methylamine ... benzene 1.05 curve: 005.09 curve_name: methylamine ... benzene curve_x: 1.05 shortname: 005.09_1.05_methylamine--benzene geometry: NCIA_Rep739x5:005.09_105 reference_value: 1.429 group: HCNO tags: "N-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.09 methylamine ... benzene 1.10 curve: 005.09 curve_name: methylamine ... benzene curve_x: 1.10 shortname: 005.09_1.10_methylamine--benzene geometry: NCIA_Rep739x5:005.09_110 reference_value: 0.762 group: HCNO tags: "N-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.09 methylamine ... benzene 1.15 curve: 005.09 curve_name: methylamine ... benzene curve_x: 1.15 shortname: 005.09_1.15_methylamine--benzene geometry: NCIA_Rep739x5:005.09_115 reference_value: 0.386 group: HCNO tags: "N-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.09 methylamine ... benzene 1.25 curve: 005.09 curve_name: methylamine ... benzene curve_x: 1.25 shortname: 005.09_1.25_methylamine--benzene geometry: NCIA_Rep739x5:005.09_125 reference_value: 0.102 group: HCNO tags: "N-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.10 methylamine ... ethene 1.00 curve: 005.10 curve_name: methylamine ... ethene curve_x: 1.00 shortname: 005.10_1.00_methylamine--ethene geometry: NCIA_Rep739x5:005.10_100 reference_value: 2.485 group: HCNO tags: "N-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.10 methylamine ... ethene 1.05 curve: 005.10 curve_name: methylamine ... ethene curve_x: 1.05 shortname: 005.10_1.05_methylamine--ethene geometry: NCIA_Rep739x5:005.10_105 reference_value: 1.682 group: HCNO tags: "N-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.10 methylamine ... ethene 1.10 curve: 005.10 curve_name: methylamine ... ethene curve_x: 1.10 shortname: 005.10_1.10_methylamine--ethene geometry: NCIA_Rep739x5:005.10_110 reference_value: 1.167 group: HCNO tags: "N-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.10 methylamine ... ethene 1.15 curve: 005.10 curve_name: methylamine ... ethene curve_x: 1.15 shortname: 005.10_1.15_methylamine--ethene geometry: NCIA_Rep739x5:005.10_115 reference_value: 0.839 group: HCNO tags: "N-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.10 methylamine ... ethene 1.25 curve: 005.10 curve_name: methylamine ... ethene curve_x: 1.25 shortname: 005.10_1.25_methylamine--ethene geometry: NCIA_Rep739x5:005.10_125 reference_value: 0.494 group: HCNO tags: "N-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.11 methylamine ... ethyne(C) 1.00 curve: 005.11 curve_name: methylamine ... ethyne(C) curve_x: 1.00 shortname: 005.11_1.00_methylamine--ethyne_C geometry: NCIA_Rep739x5:005.11_100 reference_value: 2.416 group: HCNO tags: "N-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 005.11 methylamine ... ethyne(C) 1.05 curve: 005.11 curve_name: methylamine ... ethyne(C) curve_x: 1.05 shortname: 005.11_1.05_methylamine--ethyne_C geometry: NCIA_Rep739x5:005.11_105 reference_value: 1.638 group: HCNO tags: "N-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 005.11 methylamine ... ethyne(C) 1.10 curve: 005.11 curve_name: methylamine ... ethyne(C) curve_x: 1.10 shortname: 005.11_1.10_methylamine--ethyne_C geometry: NCIA_Rep739x5:005.11_110 reference_value: 1.146 group: HCNO tags: "N-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 005.11 methylamine ... ethyne(C) 1.15 curve: 005.11 curve_name: methylamine ... ethyne(C) curve_x: 1.15 shortname: 005.11_1.15_methylamine--ethyne_C geometry: NCIA_Rep739x5:005.11_115 reference_value: 0.835 group: HCNO tags: "N-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 005.11 methylamine ... ethyne(C) 1.25 curve: 005.11 curve_name: methylamine ... ethyne(C) curve_x: 1.25 shortname: 005.11_1.25_methylamine--ethyne_C geometry: NCIA_Rep739x5:005.11_125 reference_value: 0.510 group: HCNO tags: "N-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 005.12 methylamine ... methane(C) 1.00 curve: 005.12 curve_name: methylamine ... methane(C) curve_x: 1.00 shortname: 005.12_1.00_methylamine--methane_C geometry: NCIA_Rep739x5:005.12_100 reference_value: 1.991 group: HCNO tags: "N-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.12 methylamine ... methane(C) 1.05 curve: 005.12 curve_name: methylamine ... methane(C) curve_x: 1.05 shortname: 005.12_1.05_methylamine--methane_C geometry: NCIA_Rep739x5:005.12_105 reference_value: 0.980 group: HCNO tags: "N-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.12 methylamine ... methane(C) 1.10 curve: 005.12 curve_name: methylamine ... methane(C) curve_x: 1.10 shortname: 005.12_1.10_methylamine--methane_C geometry: NCIA_Rep739x5:005.12_110 reference_value: 0.367 group: HCNO tags: "N-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.12 methylamine ... methane(C) 1.15 curve: 005.12 curve_name: methylamine ... methane(C) curve_x: 1.15 shortname: 005.12_1.15_methylamine--methane_C geometry: NCIA_Rep739x5:005.12_115 reference_value: 0.012 group: HCNO tags: "N-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.12 methylamine ... methane(C) 1.25 curve: 005.12 curve_name: methylamine ... methane(C) curve_x: 1.25 shortname: 005.12_1.25_methylamine--methane_C geometry: NCIA_Rep739x5:005.12_125 reference_value: -0.275 group: HCNO tags: "N-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.13 nitromethane ... benzene 1.00 curve: 005.13 curve_name: nitromethane ... benzene curve_x: 1.00 shortname: 005.13_1.00_nitromethane--benzene geometry: NCIA_Rep739x5:005.13_100 reference_value: 1.329 group: HCNO tags: "N-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 005.13 nitromethane ... benzene 1.05 curve: 005.13 curve_name: nitromethane ... benzene curve_x: 1.05 shortname: 005.13_1.05_nitromethane--benzene geometry: NCIA_Rep739x5:005.13_105 reference_value: -0.486 group: HCNO tags: "N-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 005.13 nitromethane ... benzene 1.10 curve: 005.13 curve_name: nitromethane ... benzene curve_x: 1.10 shortname: 005.13_1.10_nitromethane--benzene geometry: NCIA_Rep739x5:005.13_110 reference_value: -1.396 group: HCNO tags: "N-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 005.13 nitromethane ... benzene 1.15 curve: 005.13 curve_name: nitromethane ... benzene curve_x: 1.15 shortname: 005.13_1.15_nitromethane--benzene geometry: NCIA_Rep739x5:005.13_115 reference_value: -1.765 group: HCNO tags: "N-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 005.13 nitromethane ... benzene 1.25 curve: 005.13 curve_name: nitromethane ... benzene curve_x: 1.25 shortname: 005.13_1.25_nitromethane--benzene geometry: NCIA_Rep739x5:005.13_125 reference_value: -1.731 group: HCNO tags: "N-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 005.14 nitromethane ... ethene 1.00 curve: 005.14 curve_name: nitromethane ... ethene curve_x: 1.00 shortname: 005.14_1.00_nitromethane--ethene geometry: NCIA_Rep739x5:005.14_100 reference_value: 1.172 group: HCNO tags: "N-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 005.14 nitromethane ... ethene 1.05 curve: 005.14 curve_name: nitromethane ... ethene curve_x: 1.05 shortname: 005.14_1.05_nitromethane--ethene geometry: NCIA_Rep739x5:005.14_105 reference_value: -0.314 group: HCNO tags: "N-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 005.14 nitromethane ... ethene 1.10 curve: 005.14 curve_name: nitromethane ... ethene curve_x: 1.10 shortname: 005.14_1.10_nitromethane--ethene geometry: NCIA_Rep739x5:005.14_110 reference_value: -1.087 group: HCNO tags: "N-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 005.14 nitromethane ... ethene 1.15 curve: 005.14 curve_name: nitromethane ... ethene curve_x: 1.15 shortname: 005.14_1.15_nitromethane--ethene geometry: NCIA_Rep739x5:005.14_115 reference_value: -1.429 group: HCNO tags: "N-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 005.14 nitromethane ... ethene 1.25 curve: 005.14 curve_name: nitromethane ... ethene curve_x: 1.25 shortname: 005.14_1.25_nitromethane--ethene geometry: NCIA_Rep739x5:005.14_125 reference_value: -1.467 group: HCNO tags: "N-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 005.15 nitromethane ... ethyne(C) 1.00 curve: 005.15 curve_name: nitromethane ... ethyne(C) curve_x: 1.00 shortname: 005.15_1.00_nitromethane--ethyne_C geometry: NCIA_Rep739x5:005.15_100 reference_value: 1.420 group: HCNO tags: "N-C,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.15 nitromethane ... ethyne(C) 1.05 curve: 005.15 curve_name: nitromethane ... ethyne(C) curve_x: 1.05 shortname: 005.15_1.05_nitromethane--ethyne_C geometry: NCIA_Rep739x5:005.15_105 reference_value: 0.165 group: HCNO tags: "N-C,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.15 nitromethane ... ethyne(C) 1.10 curve: 005.15 curve_name: nitromethane ... ethyne(C) curve_x: 1.10 shortname: 005.15_1.10_nitromethane--ethyne_C geometry: NCIA_Rep739x5:005.15_110 reference_value: -0.486 group: HCNO tags: "N-C,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.15 nitromethane ... ethyne(C) 1.15 curve: 005.15 curve_name: nitromethane ... ethyne(C) curve_x: 1.15 shortname: 005.15_1.15_nitromethane--ethyne_C geometry: NCIA_Rep739x5:005.15_115 reference_value: -0.776 group: HCNO tags: "N-C,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.15 nitromethane ... ethyne(C) 1.25 curve: 005.15 curve_name: nitromethane ... ethyne(C) curve_x: 1.25 shortname: 005.15_1.25_nitromethane--ethyne_C geometry: NCIA_Rep739x5:005.15_125 reference_value: -0.835 group: HCNO tags: "N-C,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.16 nitromethane ... methane(C) 1.00 curve: 005.16 curve_name: nitromethane ... methane(C) curve_x: 1.00 shortname: 005.16_1.00_nitromethane--methane_C geometry: NCIA_Rep739x5:005.16_100 reference_value: 0.855 group: HCNO tags: "N-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.16 nitromethane ... methane(C) 1.05 curve: 005.16 curve_name: nitromethane ... methane(C) curve_x: 1.05 shortname: 005.16_1.05_nitromethane--methane_C geometry: NCIA_Rep739x5:005.16_105 reference_value: -0.412 group: HCNO tags: "N-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.16 nitromethane ... methane(C) 1.10 curve: 005.16 curve_name: nitromethane ... methane(C) curve_x: 1.10 shortname: 005.16_1.10_nitromethane--methane_C geometry: NCIA_Rep739x5:005.16_110 reference_value: -1.071 group: HCNO tags: "N-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.16 nitromethane ... methane(C) 1.15 curve: 005.16 curve_name: nitromethane ... methane(C) curve_x: 1.15 shortname: 005.16_1.15_nitromethane--methane_C geometry: NCIA_Rep739x5:005.16_115 reference_value: -1.357 group: HCNO tags: "N-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.16 nitromethane ... methane(C) 1.25 curve: 005.16 curve_name: nitromethane ... methane(C) curve_x: 1.25 shortname: 005.16_1.25_nitromethane--methane_C geometry: NCIA_Rep739x5:005.16_125 reference_value: -1.373 group: HCNO tags: "N-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 005.17 pyridine ... benzene 1.00 curve: 005.17 curve_name: pyridine ... benzene curve_x: 1.00 shortname: 005.17_1.00_pyridine--benzene geometry: NCIA_Rep739x5:005.17_100 reference_value: 2.668 group: HCNO tags: "N-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 005.17 pyridine ... benzene 1.05 curve: 005.17 curve_name: pyridine ... benzene curve_x: 1.05 shortname: 005.17_1.05_pyridine--benzene geometry: NCIA_Rep739x5:005.17_105 reference_value: 1.232 group: HCNO tags: "N-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 005.17 pyridine ... benzene 1.10 curve: 005.17 curve_name: pyridine ... benzene curve_x: 1.10 shortname: 005.17_1.10_pyridine--benzene geometry: NCIA_Rep739x5:005.17_110 reference_value: 0.382 group: HCNO tags: "N-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 005.17 pyridine ... benzene 1.15 curve: 005.17 curve_name: pyridine ... benzene curve_x: 1.15 shortname: 005.17_1.15_pyridine--benzene geometry: NCIA_Rep739x5:005.17_115 reference_value: -0.082 group: HCNO tags: "N-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 005.17 pyridine ... benzene 1.25 curve: 005.17 curve_name: pyridine ... benzene curve_x: 1.25 shortname: 005.17_1.25_pyridine--benzene geometry: NCIA_Rep739x5:005.17_125 reference_value: -0.387 group: HCNO tags: "N-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 005.18 pyridine ... ethene 1.00 curve: 005.18 curve_name: pyridine ... ethene curve_x: 1.00 shortname: 005.18_1.00_pyridine--ethene geometry: NCIA_Rep739x5:005.18_100 reference_value: 2.574 group: HCNO tags: "N-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 005.18 pyridine ... ethene 1.05 curve: 005.18 curve_name: pyridine ... ethene curve_x: 1.05 shortname: 005.18_1.05_pyridine--ethene geometry: NCIA_Rep739x5:005.18_105 reference_value: 1.646 group: HCNO tags: "N-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 005.18 pyridine ... ethene 1.10 curve: 005.18 curve_name: pyridine ... ethene curve_x: 1.10 shortname: 005.18_1.10_pyridine--ethene geometry: NCIA_Rep739x5:005.18_110 reference_value: 1.061 group: HCNO tags: "N-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 005.18 pyridine ... ethene 1.15 curve: 005.18 curve_name: pyridine ... ethene curve_x: 1.15 shortname: 005.18_1.15_pyridine--ethene geometry: NCIA_Rep739x5:005.18_115 reference_value: 0.701 group: HCNO tags: "N-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 005.18 pyridine ... ethene 1.25 curve: 005.18 curve_name: pyridine ... ethene curve_x: 1.25 shortname: 005.18_1.25_pyridine--ethene geometry: NCIA_Rep739x5:005.18_125 reference_value: 0.349 group: HCNO tags: "N-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 005.19 pyridine ... ethyne(C) 1.00 curve: 005.19 curve_name: pyridine ... ethyne(C) curve_x: 1.00 shortname: 005.19_1.00_pyridine--ethyne_C geometry: NCIA_Rep739x5:005.19_100 reference_value: 2.424 group: HCNO tags: "N-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 005.19 pyridine ... ethyne(C) 1.05 curve: 005.19 curve_name: pyridine ... ethyne(C) curve_x: 1.05 shortname: 005.19_1.05_pyridine--ethyne_C geometry: NCIA_Rep739x5:005.19_105 reference_value: 1.477 group: HCNO tags: "N-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 005.19 pyridine ... ethyne(C) 1.10 curve: 005.19 curve_name: pyridine ... ethyne(C) curve_x: 1.10 shortname: 005.19_1.10_pyridine--ethyne_C geometry: NCIA_Rep739x5:005.19_110 reference_value: 0.896 group: HCNO tags: "N-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 005.19 pyridine ... ethyne(C) 1.15 curve: 005.19 curve_name: pyridine ... ethyne(C) curve_x: 1.15 shortname: 005.19_1.15_pyridine--ethyne_C geometry: NCIA_Rep739x5:005.19_115 reference_value: 0.549 group: HCNO tags: "N-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 005.19 pyridine ... ethyne(C) 1.25 curve: 005.19 curve_name: pyridine ... ethyne(C) curve_x: 1.25 shortname: 005.19_1.25_pyridine--ethyne_C geometry: NCIA_Rep739x5:005.19_125 reference_value: 0.231 group: HCNO tags: "N-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 005.20 pyridine ... methane(C) 1.00 curve: 005.20 curve_name: pyridine ... methane(C) curve_x: 1.00 shortname: 005.20_1.00_pyridine--methane_C geometry: NCIA_Rep739x5:005.20_100 reference_value: 2.077 group: HCNO tags: "N-C,scaling1.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 005.20 pyridine ... methane(C) 1.05 curve: 005.20 curve_name: pyridine ... methane(C) curve_x: 1.05 shortname: 005.20_1.05_pyridine--methane_C geometry: NCIA_Rep739x5:005.20_105 reference_value: 0.968 group: HCNO tags: "N-C,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 005.20 pyridine ... methane(C) 1.10 curve: 005.20 curve_name: pyridine ... methane(C) curve_x: 1.10 shortname: 005.20_1.10_pyridine--methane_C geometry: NCIA_Rep739x5:005.20_110 reference_value: 0.296 group: HCNO tags: "N-C,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 005.20 pyridine ... methane(C) 1.15 curve: 005.20 curve_name: pyridine ... methane(C) curve_x: 1.15 shortname: 005.20_1.15_pyridine--methane_C geometry: NCIA_Rep739x5:005.20_115 reference_value: -0.093 group: HCNO tags: "N-C,scaling1.15,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 005.20 pyridine ... methane(C) 1.25 curve: 005.20 curve_name: pyridine ... methane(C) curve_x: 1.25 shortname: 005.20_1.25_pyridine--methane_C geometry: NCIA_Rep739x5:005.20_125 reference_value: -0.398 group: HCNO tags: "N-C,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 006.01 ammonia ... ammonia 1.00 curve: 006.01 curve_name: ammonia ... ammonia curve_x: 1.00 shortname: 006.01_1.00_ammonia--ammonia geometry: NCIA_Rep739x5:006.01_100 reference_value: 2.237 group: HCNO tags: "N-N,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.01 ammonia ... ammonia 1.05 curve: 006.01 curve_name: ammonia ... ammonia curve_x: 1.05 shortname: 006.01_1.05_ammonia--ammonia geometry: NCIA_Rep739x5:006.01_105 reference_value: 1.887 group: HCNO tags: "N-N,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.01 ammonia ... ammonia 1.10 curve: 006.01 curve_name: ammonia ... ammonia curve_x: 1.10 shortname: 006.01_1.10_ammonia--ammonia geometry: NCIA_Rep739x5:006.01_110 reference_value: 1.617 group: HCNO tags: "N-N,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.01 ammonia ... ammonia 1.15 curve: 006.01 curve_name: ammonia ... ammonia curve_x: 1.15 shortname: 006.01_1.15_ammonia--ammonia geometry: NCIA_Rep739x5:006.01_115 reference_value: 1.401 group: HCNO tags: "N-N,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.01 ammonia ... ammonia 1.25 curve: 006.01 curve_name: ammonia ... ammonia curve_x: 1.25 shortname: 006.01_1.25_ammonia--ammonia geometry: NCIA_Rep739x5:006.01_125 reference_value: 1.075 group: HCNO tags: "N-N,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.02 hydrogen cyanide ... ammonia 1.00 curve: 006.02 curve_name: hydrogen cyanide ... ammonia curve_x: 1.00 shortname: 006.02_1.00_hydrogen_cyanide--ammonia geometry: NCIA_Rep739x5:006.02_100 reference_value: 2.266 group: HCNO tags: "N-N,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.02 hydrogen cyanide ... ammonia 1.05 curve: 006.02 curve_name: hydrogen cyanide ... ammonia curve_x: 1.05 shortname: 006.02_1.05_hydrogen_cyanide--ammonia geometry: NCIA_Rep739x5:006.02_105 reference_value: 1.920 group: HCNO tags: "N-N,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.02 hydrogen cyanide ... ammonia 1.10 curve: 006.02 curve_name: hydrogen cyanide ... ammonia curve_x: 1.10 shortname: 006.02_1.10_hydrogen_cyanide--ammonia geometry: NCIA_Rep739x5:006.02_110 reference_value: 1.664 group: HCNO tags: "N-N,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.02 hydrogen cyanide ... ammonia 1.15 curve: 006.02 curve_name: hydrogen cyanide ... ammonia curve_x: 1.15 shortname: 006.02_1.15_hydrogen_cyanide--ammonia geometry: NCIA_Rep739x5:006.02_115 reference_value: 1.466 group: HCNO tags: "N-N,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.02 hydrogen cyanide ... ammonia 1.25 curve: 006.02 curve_name: hydrogen cyanide ... ammonia curve_x: 1.25 shortname: 006.02_1.25_hydrogen_cyanide--ammonia geometry: NCIA_Rep739x5:006.02_125 reference_value: 1.174 group: HCNO tags: "N-N,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.03 hydrogen cyanide ... hydrogen cyanide 1.00 curve: 006.03 curve_name: hydrogen cyanide ... hydrogen cyanide curve_x: 1.00 shortname: 006.03_1.00_hydrogen_cyanide--hydrogen_cyanide geometry: NCIA_Rep739x5:006.03_100 reference_value: 2.261 group: HCNO tags: "N-N,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.03 hydrogen cyanide ... hydrogen cyanide 1.05 curve: 006.03 curve_name: hydrogen cyanide ... hydrogen cyanide curve_x: 1.05 shortname: 006.03_1.05_hydrogen_cyanide--hydrogen_cyanide geometry: NCIA_Rep739x5:006.03_105 reference_value: 1.920 group: HCNO tags: "N-N,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.03 hydrogen cyanide ... hydrogen cyanide 1.10 curve: 006.03 curve_name: hydrogen cyanide ... hydrogen cyanide curve_x: 1.10 shortname: 006.03_1.10_hydrogen_cyanide--hydrogen_cyanide geometry: NCIA_Rep739x5:006.03_110 reference_value: 1.685 group: HCNO tags: "N-N,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.03 hydrogen cyanide ... hydrogen cyanide 1.15 curve: 006.03 curve_name: hydrogen cyanide ... hydrogen cyanide curve_x: 1.15 shortname: 006.03_1.15_hydrogen_cyanide--hydrogen_cyanide geometry: NCIA_Rep739x5:006.03_115 reference_value: 1.510 group: HCNO tags: "N-N,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.03 hydrogen cyanide ... hydrogen cyanide 1.25 curve: 006.03 curve_name: hydrogen cyanide ... hydrogen cyanide curve_x: 1.25 shortname: 006.03_1.25_hydrogen_cyanide--hydrogen_cyanide geometry: NCIA_Rep739x5:006.03_125 reference_value: 1.260 group: HCNO tags: "N-N,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.04 methylamine ... ammonia 1.00 curve: 006.04 curve_name: methylamine ... ammonia curve_x: 1.00 shortname: 006.04_1.00_methylamine--ammonia geometry: NCIA_Rep739x5:006.04_100 reference_value: 2.358 group: HCNO tags: "N-N,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.04 methylamine ... ammonia 1.05 curve: 006.04 curve_name: methylamine ... ammonia curve_x: 1.05 shortname: 006.04_1.05_methylamine--ammonia geometry: NCIA_Rep739x5:006.04_105 reference_value: 1.972 group: HCNO tags: "N-N,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.04 methylamine ... ammonia 1.10 curve: 006.04 curve_name: methylamine ... ammonia curve_x: 1.10 shortname: 006.04_1.10_methylamine--ammonia geometry: NCIA_Rep739x5:006.04_110 reference_value: 1.678 group: HCNO tags: "N-N,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.04 methylamine ... ammonia 1.15 curve: 006.04 curve_name: methylamine ... ammonia curve_x: 1.15 shortname: 006.04_1.15_methylamine--ammonia geometry: NCIA_Rep739x5:006.04_115 reference_value: 1.448 group: HCNO tags: "N-N,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.04 methylamine ... ammonia 1.25 curve: 006.04 curve_name: methylamine ... ammonia curve_x: 1.25 shortname: 006.04_1.25_methylamine--ammonia geometry: NCIA_Rep739x5:006.04_125 reference_value: 1.109 group: HCNO tags: "N-N,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.05 methylamine ... hydrogen cyanide 1.00 curve: 006.05 curve_name: methylamine ... hydrogen cyanide curve_x: 1.00 shortname: 006.05_1.00_methylamine--hydrogen_cyanide geometry: NCIA_Rep739x5:006.05_100 reference_value: 2.340 group: HCNO tags: "N-N,scaling1.00,cluster050,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.05 methylamine ... hydrogen cyanide 1.05 curve: 006.05 curve_name: methylamine ... hydrogen cyanide curve_x: 1.05 shortname: 006.05_1.05_methylamine--hydrogen_cyanide geometry: NCIA_Rep739x5:006.05_105 reference_value: 1.947 group: HCNO tags: "N-N,scaling1.05,cluster050,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.05 methylamine ... hydrogen cyanide 1.10 curve: 006.05 curve_name: methylamine ... hydrogen cyanide curve_x: 1.10 shortname: 006.05_1.10_methylamine--hydrogen_cyanide geometry: NCIA_Rep739x5:006.05_110 reference_value: 1.667 group: HCNO tags: "N-N,scaling1.10,cluster050,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.05 methylamine ... hydrogen cyanide 1.15 curve: 006.05 curve_name: methylamine ... hydrogen cyanide curve_x: 1.15 shortname: 006.05_1.15_methylamine--hydrogen_cyanide geometry: NCIA_Rep739x5:006.05_115 reference_value: 1.457 group: HCNO tags: "N-N,scaling1.15,cluster050,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.05 methylamine ... hydrogen cyanide 1.25 curve: 006.05 curve_name: methylamine ... hydrogen cyanide curve_x: 1.25 shortname: 006.05_1.25_methylamine--hydrogen_cyanide geometry: NCIA_Rep739x5:006.05_125 reference_value: 1.160 group: HCNO tags: "N-N,scaling1.25,cluster050,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.06 methylamine ... methylamine 1.00 curve: 006.06 curve_name: methylamine ... methylamine curve_x: 1.00 shortname: 006.06_1.00_methylamine--methylamine geometry: NCIA_Rep739x5:006.06_100 reference_value: 2.482 group: HCNO tags: "N-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.06 methylamine ... methylamine 1.05 curve: 006.06 curve_name: methylamine ... methylamine curve_x: 1.05 shortname: 006.06_1.05_methylamine--methylamine geometry: NCIA_Rep739x5:006.06_105 reference_value: 2.045 group: HCNO tags: "N-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.06 methylamine ... methylamine 1.10 curve: 006.06 curve_name: methylamine ... methylamine curve_x: 1.10 shortname: 006.06_1.10_methylamine--methylamine geometry: NCIA_Rep739x5:006.06_110 reference_value: 1.723 group: HCNO tags: "N-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.06 methylamine ... methylamine 1.15 curve: 006.06 curve_name: methylamine ... methylamine curve_x: 1.15 shortname: 006.06_1.15_methylamine--methylamine geometry: NCIA_Rep739x5:006.06_115 reference_value: 1.478 group: HCNO tags: "N-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.06 methylamine ... methylamine 1.25 curve: 006.06 curve_name: methylamine ... methylamine curve_x: 1.25 shortname: 006.06_1.25_methylamine--methylamine geometry: NCIA_Rep739x5:006.06_125 reference_value: 1.126 group: HCNO tags: "N-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.07 nitromethane ... ammonia 1.00 curve: 006.07 curve_name: nitromethane ... ammonia curve_x: 1.00 shortname: 006.07_1.00_nitromethane--ammonia geometry: NCIA_Rep739x5:006.07_100 reference_value: 0.927 group: HCNO tags: "N-N,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.07 nitromethane ... ammonia 1.05 curve: 006.07 curve_name: nitromethane ... ammonia curve_x: 1.05 shortname: 006.07_1.05_nitromethane--ammonia geometry: NCIA_Rep739x5:006.07_105 reference_value: -0.916 group: HCNO tags: "N-N,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.07 nitromethane ... ammonia 1.10 curve: 006.07 curve_name: nitromethane ... ammonia curve_x: 1.10 shortname: 006.07_1.10_nitromethane--ammonia geometry: NCIA_Rep739x5:006.07_110 reference_value: -1.936 group: HCNO tags: "N-N,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.07 nitromethane ... ammonia 1.15 curve: 006.07 curve_name: nitromethane ... ammonia curve_x: 1.15 shortname: 006.07_1.15_nitromethane--ammonia geometry: NCIA_Rep739x5:006.07_115 reference_value: -2.421 group: HCNO tags: "N-N,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.07 nitromethane ... ammonia 1.25 curve: 006.07 curve_name: nitromethane ... ammonia curve_x: 1.25 shortname: 006.07_1.25_nitromethane--ammonia geometry: NCIA_Rep739x5:006.07_125 reference_value: -2.533 group: HCNO tags: "N-N,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.08 nitromethane ... hydrogen cyanide 1.00 curve: 006.08 curve_name: nitromethane ... hydrogen cyanide curve_x: 1.00 shortname: 006.08_1.00_nitromethane--hydrogen_cyanide geometry: NCIA_Rep739x5:006.08_100 reference_value: 0.844 group: HCNO tags: "N-N,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.08 nitromethane ... hydrogen cyanide 1.05 curve: 006.08 curve_name: nitromethane ... hydrogen cyanide curve_x: 1.05 shortname: 006.08_1.05_nitromethane--hydrogen_cyanide geometry: NCIA_Rep739x5:006.08_105 reference_value: -0.810 group: HCNO tags: "N-N,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.08 nitromethane ... hydrogen cyanide 1.10 curve: 006.08 curve_name: nitromethane ... hydrogen cyanide curve_x: 1.10 shortname: 006.08_1.10_nitromethane--hydrogen_cyanide geometry: NCIA_Rep739x5:006.08_110 reference_value: -1.686 group: HCNO tags: "N-N,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.08 nitromethane ... hydrogen cyanide 1.15 curve: 006.08 curve_name: nitromethane ... hydrogen cyanide curve_x: 1.15 shortname: 006.08_1.15_nitromethane--hydrogen_cyanide geometry: NCIA_Rep739x5:006.08_115 reference_value: -2.079 group: HCNO tags: "N-N,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.08 nitromethane ... hydrogen cyanide 1.25 curve: 006.08 curve_name: nitromethane ... hydrogen cyanide curve_x: 1.25 shortname: 006.08_1.25_nitromethane--hydrogen_cyanide geometry: NCIA_Rep739x5:006.08_125 reference_value: -2.120 group: HCNO tags: "N-N,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.09 nitromethane ... methylamine 1.00 curve: 006.09 curve_name: nitromethane ... methylamine curve_x: 1.00 shortname: 006.09_1.00_nitromethane--methylamine geometry: NCIA_Rep739x5:006.09_100 reference_value: 0.777 group: HCNO tags: "N-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.09 nitromethane ... methylamine 1.05 curve: 006.09 curve_name: nitromethane ... methylamine curve_x: 1.05 shortname: 006.09_1.05_nitromethane--methylamine geometry: NCIA_Rep739x5:006.09_105 reference_value: -1.472 group: HCNO tags: "N-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.09 nitromethane ... methylamine 1.10 curve: 006.09 curve_name: nitromethane ... methylamine curve_x: 1.10 shortname: 006.09_1.10_nitromethane--methylamine geometry: NCIA_Rep739x5:006.09_110 reference_value: -2.749 group: HCNO tags: "N-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.09 nitromethane ... methylamine 1.15 curve: 006.09 curve_name: nitromethane ... methylamine curve_x: 1.15 shortname: 006.09_1.15_nitromethane--methylamine geometry: NCIA_Rep739x5:006.09_115 reference_value: -3.377 group: HCNO tags: "N-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.09 nitromethane ... methylamine 1.25 curve: 006.09 curve_name: nitromethane ... methylamine curve_x: 1.25 shortname: 006.09_1.25_nitromethane--methylamine geometry: NCIA_Rep739x5:006.09_125 reference_value: -3.556 group: HCNO tags: "N-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.10 pyridine ... ammonia 1.00 curve: 006.10 curve_name: pyridine ... ammonia curve_x: 1.00 shortname: 006.10_1.00_pyridine--ammonia geometry: NCIA_Rep739x5:006.10_100 reference_value: 2.367 group: HCNO tags: "N-N,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.10 pyridine ... ammonia 1.05 curve: 006.10 curve_name: pyridine ... ammonia curve_x: 1.05 shortname: 006.10_1.05_pyridine--ammonia geometry: NCIA_Rep739x5:006.10_105 reference_value: 1.986 group: HCNO tags: "N-N,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.10 pyridine ... ammonia 1.10 curve: 006.10 curve_name: pyridine ... ammonia curve_x: 1.10 shortname: 006.10_1.10_pyridine--ammonia geometry: NCIA_Rep739x5:006.10_110 reference_value: 1.700 group: HCNO tags: "N-N,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.10 pyridine ... ammonia 1.15 curve: 006.10 curve_name: pyridine ... ammonia curve_x: 1.15 shortname: 006.10_1.15_pyridine--ammonia geometry: NCIA_Rep739x5:006.10_115 reference_value: 1.478 group: HCNO tags: "N-N,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.10 pyridine ... ammonia 1.25 curve: 006.10 curve_name: pyridine ... ammonia curve_x: 1.25 shortname: 006.10_1.25_pyridine--ammonia geometry: NCIA_Rep739x5:006.10_125 reference_value: 1.152 group: HCNO tags: "N-N,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.11 pyridine ... hydrogen cyanide 1.00 curve: 006.11 curve_name: pyridine ... hydrogen cyanide curve_x: 1.00 shortname: 006.11_1.00_pyridine--hydrogen_cyanide geometry: NCIA_Rep739x5:006.11_100 reference_value: 2.326 group: HCNO tags: "N-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.11 pyridine ... hydrogen cyanide 1.05 curve: 006.11 curve_name: pyridine ... hydrogen cyanide curve_x: 1.05 shortname: 006.11_1.05_pyridine--hydrogen_cyanide geometry: NCIA_Rep739x5:006.11_105 reference_value: 1.941 group: HCNO tags: "N-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.11 pyridine ... hydrogen cyanide 1.10 curve: 006.11 curve_name: pyridine ... hydrogen cyanide curve_x: 1.10 shortname: 006.11_1.10_pyridine--hydrogen_cyanide geometry: NCIA_Rep739x5:006.11_110 reference_value: 1.673 group: HCNO tags: "N-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.11 pyridine ... hydrogen cyanide 1.15 curve: 006.11 curve_name: pyridine ... hydrogen cyanide curve_x: 1.15 shortname: 006.11_1.15_pyridine--hydrogen_cyanide geometry: NCIA_Rep739x5:006.11_115 reference_value: 1.475 group: HCNO tags: "N-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.11 pyridine ... hydrogen cyanide 1.25 curve: 006.11 curve_name: pyridine ... hydrogen cyanide curve_x: 1.25 shortname: 006.11_1.25_pyridine--hydrogen_cyanide geometry: NCIA_Rep739x5:006.11_125 reference_value: 1.196 group: HCNO tags: "N-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.12 pyridine ... methylamine 1.00 curve: 006.12 curve_name: pyridine ... methylamine curve_x: 1.00 shortname: 006.12_1.00_pyridine--methylamine geometry: NCIA_Rep739x5:006.12_100 reference_value: 2.483 group: HCNO tags: "N-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.12 pyridine ... methylamine 1.05 curve: 006.12 curve_name: pyridine ... methylamine curve_x: 1.05 shortname: 006.12_1.05_pyridine--methylamine geometry: NCIA_Rep739x5:006.12_105 reference_value: 2.045 group: HCNO tags: "N-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.12 pyridine ... methylamine 1.10 curve: 006.12 curve_name: pyridine ... methylamine curve_x: 1.10 shortname: 006.12_1.10_pyridine--methylamine geometry: NCIA_Rep739x5:006.12_110 reference_value: 1.729 group: HCNO tags: "N-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.12 pyridine ... methylamine 1.15 curve: 006.12 curve_name: pyridine ... methylamine curve_x: 1.15 shortname: 006.12_1.15_pyridine--methylamine geometry: NCIA_Rep739x5:006.12_115 reference_value: 1.491 group: HCNO tags: "N-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.12 pyridine ... methylamine 1.25 curve: 006.12 curve_name: pyridine ... methylamine curve_x: 1.25 shortname: 006.12_1.25_pyridine--methylamine geometry: NCIA_Rep739x5:006.12_125 reference_value: 1.154 group: HCNO tags: "N-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.13 pyridine ... nitromethane 1.00 curve: 006.13 curve_name: pyridine ... nitromethane curve_x: 1.00 shortname: 006.13_1.00_pyridine--nitromethane geometry: NCIA_Rep739x5:006.13_100 reference_value: 0.910 group: HCNO tags: "N-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.13 pyridine ... nitromethane 1.05 curve: 006.13 curve_name: pyridine ... nitromethane curve_x: 1.05 shortname: 006.13_1.05_pyridine--nitromethane geometry: NCIA_Rep739x5:006.13_105 reference_value: -1.574 group: HCNO tags: "N-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.13 pyridine ... nitromethane 1.10 curve: 006.13 curve_name: pyridine ... nitromethane curve_x: 1.10 shortname: 006.13_1.10_pyridine--nitromethane geometry: NCIA_Rep739x5:006.13_110 reference_value: -2.983 group: HCNO tags: "N-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.13 pyridine ... nitromethane 1.15 curve: 006.13 curve_name: pyridine ... nitromethane curve_x: 1.15 shortname: 006.13_1.15_pyridine--nitromethane geometry: NCIA_Rep739x5:006.13_115 reference_value: -3.680 group: HCNO tags: "N-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.13 pyridine ... nitromethane 1.25 curve: 006.13 curve_name: pyridine ... nitromethane curve_x: 1.25 shortname: 006.13_1.25_pyridine--nitromethane geometry: NCIA_Rep739x5:006.13_125 reference_value: -3.885 group: HCNO tags: "N-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.14 pyridine ... pyridine 1.00 curve: 006.14 curve_name: pyridine ... pyridine curve_x: 1.00 shortname: 006.14_1.00_pyridine--pyridine geometry: NCIA_Rep739x5:006.14_100 reference_value: 2.403 group: HCNO tags: "N-N,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.14 pyridine ... pyridine 1.05 curve: 006.14 curve_name: pyridine ... pyridine curve_x: 1.05 shortname: 006.14_1.05_pyridine--pyridine geometry: NCIA_Rep739x5:006.14_105 reference_value: 1.987 group: HCNO tags: "N-N,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.14 pyridine ... pyridine 1.10 curve: 006.14 curve_name: pyridine ... pyridine curve_x: 1.10 shortname: 006.14_1.10_pyridine--pyridine geometry: NCIA_Rep739x5:006.14_110 reference_value: 1.694 group: HCNO tags: "N-N,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.14 pyridine ... pyridine 1.15 curve: 006.14 curve_name: pyridine ... pyridine curve_x: 1.15 shortname: 006.14_1.15_pyridine--pyridine geometry: NCIA_Rep739x5:006.14_115 reference_value: 1.473 group: HCNO tags: "N-N,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 006.14 pyridine ... pyridine 1.25 curve: 006.14 curve_name: pyridine ... pyridine curve_x: 1.25 shortname: 006.14_1.25_pyridine--pyridine geometry: NCIA_Rep739x5:006.14_125 reference_value: 1.161 group: HCNO tags: "N-N,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.01 borane(H) ... acetone 1.00 curve: 007.01 curve_name: borane(H) ... acetone curve_x: 1.00 shortname: 007.01_1.00_borane_H--acetone geometry: NCIA_Rep739x5:007.01_100 reference_value: 2.100 group: HCNO tags: "O-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.01 borane(H) ... acetone 1.05 curve: 007.01 curve_name: borane(H) ... acetone curve_x: 1.05 shortname: 007.01_1.05_borane_H--acetone geometry: NCIA_Rep739x5:007.01_105 reference_value: 1.225 group: HCNO tags: "O-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.01 borane(H) ... acetone 1.10 curve: 007.01 curve_name: borane(H) ... acetone curve_x: 1.10 shortname: 007.01_1.10_borane_H--acetone geometry: NCIA_Rep739x5:007.01_110 reference_value: 0.649 group: HCNO tags: "O-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.01 borane(H) ... acetone 1.15 curve: 007.01 curve_name: borane(H) ... acetone curve_x: 1.15 shortname: 007.01_1.15_borane_H--acetone geometry: NCIA_Rep739x5:007.01_115 reference_value: 0.281 group: HCNO tags: "O-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.01 borane(H) ... acetone 1.25 curve: 007.01 curve_name: borane(H) ... acetone curve_x: 1.25 shortname: 007.01_1.25_borane_H--acetone geometry: NCIA_Rep739x5:007.01_125 reference_value: -0.081 group: HCNO tags: "O-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.02 dihydrogen ... acetone 1.00 curve: 007.02 curve_name: dihydrogen ... acetone curve_x: 1.00 shortname: 007.02_1.00_dihydrogen--acetone geometry: NCIA_Rep739x5:007.02_100 reference_value: 2.045 group: HCNO tags: "O-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.02 dihydrogen ... acetone 1.05 curve: 007.02 curve_name: dihydrogen ... acetone curve_x: 1.05 shortname: 007.02_1.05_dihydrogen--acetone geometry: NCIA_Rep739x5:007.02_105 reference_value: 0.973 group: HCNO tags: "O-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.02 dihydrogen ... acetone 1.10 curve: 007.02 curve_name: dihydrogen ... acetone curve_x: 1.10 shortname: 007.02_1.10_dihydrogen--acetone geometry: NCIA_Rep739x5:007.02_110 reference_value: 0.260 group: HCNO tags: "O-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.02 dihydrogen ... acetone 1.15 curve: 007.02 curve_name: dihydrogen ... acetone curve_x: 1.15 shortname: 007.02_1.15_dihydrogen--acetone geometry: NCIA_Rep739x5:007.02_115 reference_value: -0.198 group: HCNO tags: "O-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.02 dihydrogen ... acetone 1.25 curve: 007.02 curve_name: dihydrogen ... acetone curve_x: 1.25 shortname: 007.02_1.25_dihydrogen--acetone geometry: NCIA_Rep739x5:007.02_125 reference_value: -0.638 group: HCNO tags: "O-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.03 ethyne(H) ... acetone 1.00 curve: 007.03 curve_name: ethyne(H) ... acetone curve_x: 1.00 shortname: 007.03_1.00_ethyne_H--acetone geometry: NCIA_Rep739x5:007.03_100 reference_value: 2.283 group: HCNO tags: "O-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.03 ethyne(H) ... acetone 1.05 curve: 007.03 curve_name: ethyne(H) ... acetone curve_x: 1.05 shortname: 007.03_1.05_ethyne_H--acetone geometry: NCIA_Rep739x5:007.03_105 reference_value: 0.246 group: HCNO tags: "O-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.03 ethyne(H) ... acetone 1.10 curve: 007.03 curve_name: ethyne(H) ... acetone curve_x: 1.10 shortname: 007.03_1.10_ethyne_H--acetone geometry: NCIA_Rep739x5:007.03_110 reference_value: -1.146 group: HCNO tags: "O-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.03 ethyne(H) ... acetone 1.15 curve: 007.03 curve_name: ethyne(H) ... acetone curve_x: 1.15 shortname: 007.03_1.15_ethyne_H--acetone geometry: NCIA_Rep739x5:007.03_115 reference_value: -2.065 group: HCNO tags: "O-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.03 ethyne(H) ... acetone 1.25 curve: 007.03 curve_name: ethyne(H) ... acetone curve_x: 1.25 shortname: 007.03_1.25_ethyne_H--acetone geometry: NCIA_Rep739x5:007.03_125 reference_value: -2.967 group: HCNO tags: "O-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.04 furan ... borane(H) 1.00 curve: 007.04 curve_name: furan ... borane(H) curve_x: 1.00 shortname: 007.04_1.00_furan--borane_H geometry: NCIA_Rep739x5:007.04_100 reference_value: 2.200 group: HCNO tags: "O-H,scaling1.00,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 007.04 furan ... borane(H) 1.05 curve: 007.04 curve_name: furan ... borane(H) curve_x: 1.05 shortname: 007.04_1.05_furan--borane_H geometry: NCIA_Rep739x5:007.04_105 reference_value: 1.298 group: HCNO tags: "O-H,scaling1.05,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 007.04 furan ... borane(H) 1.10 curve: 007.04 curve_name: furan ... borane(H) curve_x: 1.10 shortname: 007.04_1.10_furan--borane_H geometry: NCIA_Rep739x5:007.04_110 reference_value: 0.697 group: HCNO tags: "O-H,scaling1.10,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 007.04 furan ... borane(H) 1.15 curve: 007.04 curve_name: furan ... borane(H) curve_x: 1.15 shortname: 007.04_1.15_furan--borane_H geometry: NCIA_Rep739x5:007.04_115 reference_value: 0.308 group: HCNO tags: "O-H,scaling1.15,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 007.04 furan ... borane(H) 1.25 curve: 007.04 curve_name: furan ... borane(H) curve_x: 1.25 shortname: 007.04_1.25_furan--borane_H geometry: NCIA_Rep739x5:007.04_125 reference_value: -0.084 group: HCNO tags: "O-H,scaling1.25,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 007.05 furan ... dihydrogen 1.00 curve: 007.05 curve_name: furan ... dihydrogen curve_x: 1.00 shortname: 007.05_1.00_furan--dihydrogen geometry: NCIA_Rep739x5:007.05_100 reference_value: 2.260 group: HCNO tags: "O-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 007.05 furan ... dihydrogen 1.05 curve: 007.05 curve_name: furan ... dihydrogen curve_x: 1.05 shortname: 007.05_1.05_furan--dihydrogen geometry: NCIA_Rep739x5:007.05_105 reference_value: 1.203 group: HCNO tags: "O-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 007.05 furan ... dihydrogen 1.10 curve: 007.05 curve_name: furan ... dihydrogen curve_x: 1.10 shortname: 007.05_1.10_furan--dihydrogen geometry: NCIA_Rep739x5:007.05_110 reference_value: 0.493 group: HCNO tags: "O-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 007.05 furan ... dihydrogen 1.15 curve: 007.05 curve_name: furan ... dihydrogen curve_x: 1.15 shortname: 007.05_1.15_furan--dihydrogen geometry: NCIA_Rep739x5:007.05_115 reference_value: 0.032 group: HCNO tags: "O-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 007.05 furan ... dihydrogen 1.25 curve: 007.05 curve_name: furan ... dihydrogen curve_x: 1.25 shortname: 007.05_1.25_furan--dihydrogen geometry: NCIA_Rep739x5:007.05_125 reference_value: -0.427 group: HCNO tags: "O-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 007.06 furan ... ethyne(H) 1.00 curve: 007.06 curve_name: furan ... ethyne(H) curve_x: 1.00 shortname: 007.06_1.00_furan--ethyne_H geometry: NCIA_Rep739x5:007.06_100 reference_value: 2.229 group: HCNO tags: "O-H,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.06 furan ... ethyne(H) 1.05 curve: 007.06 curve_name: furan ... ethyne(H) curve_x: 1.05 shortname: 007.06_1.05_furan--ethyne_H geometry: NCIA_Rep739x5:007.06_105 reference_value: 0.549 group: HCNO tags: "O-H,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.06 furan ... ethyne(H) 1.10 curve: 007.06 curve_name: furan ... ethyne(H) curve_x: 1.10 shortname: 007.06_1.10_furan--ethyne_H geometry: NCIA_Rep739x5:007.06_110 reference_value: -0.586 group: HCNO tags: "O-H,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.06 furan ... ethyne(H) 1.15 curve: 007.06 curve_name: furan ... ethyne(H) curve_x: 1.15 shortname: 007.06_1.15_furan--ethyne_H geometry: NCIA_Rep739x5:007.06_115 reference_value: -1.321 group: HCNO tags: "O-H,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.06 furan ... ethyne(H) 1.25 curve: 007.06 curve_name: furan ... ethyne(H) curve_x: 1.25 shortname: 007.06_1.25_furan--ethyne_H geometry: NCIA_Rep739x5:007.06_125 reference_value: -2.016 group: HCNO tags: "O-H,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.07 hydrogen fluoride ... acetone 1.00 curve: 007.07 curve_name: hydrogen fluoride ... acetone curve_x: 1.00 shortname: 007.07_1.00_hydrogen_fluoride--acetone geometry: NCIA_Rep739x5:007.07_100 reference_value: 2.148 group: HCNO tags: "O-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.07 hydrogen fluoride ... acetone 1.05 curve: 007.07 curve_name: hydrogen fluoride ... acetone curve_x: 1.05 shortname: 007.07_1.05_hydrogen_fluoride--acetone geometry: NCIA_Rep739x5:007.07_105 reference_value: -1.463 group: HCNO tags: "O-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.07 hydrogen fluoride ... acetone 1.10 curve: 007.07 curve_name: hydrogen fluoride ... acetone curve_x: 1.10 shortname: 007.07_1.10_hydrogen_fluoride--acetone geometry: NCIA_Rep739x5:007.07_110 reference_value: -3.997 group: HCNO tags: "O-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.07 hydrogen fluoride ... acetone 1.15 curve: 007.07 curve_name: hydrogen fluoride ... acetone curve_x: 1.15 shortname: 007.07_1.15_hydrogen_fluoride--acetone geometry: NCIA_Rep739x5:007.07_115 reference_value: -5.727 group: HCNO tags: "O-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.07 hydrogen fluoride ... acetone 1.25 curve: 007.07 curve_name: hydrogen fluoride ... acetone curve_x: 1.25 shortname: 007.07_1.25_hydrogen_fluoride--acetone geometry: NCIA_Rep739x5:007.07_125 reference_value: -7.545 group: HCNO tags: "O-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.08 hydrogen fluoride ... furan 1.00 curve: 007.08 curve_name: hydrogen fluoride ... furan curve_x: 1.00 shortname: 007.08_1.00_hydrogen_fluoride--furan geometry: NCIA_Rep739x5:007.08_100 reference_value: 1.867 group: HCNO tags: "O-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 007.08 hydrogen fluoride ... furan 1.05 curve: 007.08 curve_name: hydrogen fluoride ... furan curve_x: 1.05 shortname: 007.08_1.05_hydrogen_fluoride--furan geometry: NCIA_Rep739x5:007.08_105 reference_value: -1.127 group: HCNO tags: "O-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 007.08 hydrogen fluoride ... furan 1.10 curve: 007.08 curve_name: hydrogen fluoride ... furan curve_x: 1.10 shortname: 007.08_1.10_hydrogen_fluoride--furan geometry: NCIA_Rep739x5:007.08_110 reference_value: -3.181 group: HCNO tags: "O-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 007.08 hydrogen fluoride ... furan 1.15 curve: 007.08 curve_name: hydrogen fluoride ... furan curve_x: 1.15 shortname: 007.08_1.15_hydrogen_fluoride--furan geometry: NCIA_Rep739x5:007.08_115 reference_value: -4.540 group: HCNO tags: "O-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 007.08 hydrogen fluoride ... furan 1.25 curve: 007.08 curve_name: hydrogen fluoride ... furan curve_x: 1.25 shortname: 007.08_1.25_hydrogen_fluoride--furan geometry: NCIA_Rep739x5:007.08_125 reference_value: -5.865 group: HCNO tags: "O-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 007.09 methane(H) ... acetone 1.00 curve: 007.09 curve_name: methane(H) ... acetone curve_x: 1.00 shortname: 007.09_1.00_methane_H--acetone geometry: NCIA_Rep739x5:007.09_100 reference_value: 1.950 group: HCNO tags: "O-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.09 methane(H) ... acetone 1.05 curve: 007.09 curve_name: methane(H) ... acetone curve_x: 1.05 shortname: 007.09_1.05_methane_H--acetone geometry: NCIA_Rep739x5:007.09_105 reference_value: 0.855 group: HCNO tags: "O-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.09 methane(H) ... acetone 1.10 curve: 007.09 curve_name: methane(H) ... acetone curve_x: 1.10 shortname: 007.09_1.10_methane_H--acetone geometry: NCIA_Rep739x5:007.09_110 reference_value: 0.136 group: HCNO tags: "O-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.09 methane(H) ... acetone 1.15 curve: 007.09 curve_name: methane(H) ... acetone curve_x: 1.15 shortname: 007.09_1.15_methane_H--acetone geometry: NCIA_Rep739x5:007.09_115 reference_value: -0.319 group: HCNO tags: "O-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.09 methane(H) ... acetone 1.25 curve: 007.09 curve_name: methane(H) ... acetone curve_x: 1.25 shortname: 007.09_1.25_methane_H--acetone geometry: NCIA_Rep739x5:007.09_125 reference_value: -0.740 group: HCNO tags: "O-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.10 methane(H) ... furan 1.00 curve: 007.10 curve_name: methane(H) ... furan curve_x: 1.00 shortname: 007.10_1.00_methane_H--furan geometry: NCIA_Rep739x5:007.10_100 reference_value: 2.174 group: HCNO tags: "O-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 007.10 methane(H) ... furan 1.05 curve: 007.10 curve_name: methane(H) ... furan curve_x: 1.05 shortname: 007.10_1.05_methane_H--furan geometry: NCIA_Rep739x5:007.10_105 reference_value: 1.067 group: HCNO tags: "O-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 007.10 methane(H) ... furan 1.10 curve: 007.10 curve_name: methane(H) ... furan curve_x: 1.10 shortname: 007.10_1.10_methane_H--furan geometry: NCIA_Rep739x5:007.10_110 reference_value: 0.332 group: HCNO tags: "O-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 007.10 methane(H) ... furan 1.15 curve: 007.10 curve_name: methane(H) ... furan curve_x: 1.15 shortname: 007.10_1.15_methane_H--furan geometry: NCIA_Rep739x5:007.10_115 reference_value: -0.138 group: HCNO tags: "O-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 007.10 methane(H) ... furan 1.25 curve: 007.10 curve_name: methane(H) ... furan curve_x: 1.25 shortname: 007.10_1.25_methane_H--furan geometry: NCIA_Rep739x5:007.10_125 reference_value: -0.590 group: HCNO tags: "O-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 007.11 methanol ... borane(H) 1.00 curve: 007.11 curve_name: methanol ... borane(H) curve_x: 1.00 shortname: 007.11_1.00_methanol--borane_H geometry: NCIA_Rep739x5:007.11_100 reference_value: 2.315 group: HCNO tags: "O-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.11 methanol ... borane(H) 1.05 curve: 007.11 curve_name: methanol ... borane(H) curve_x: 1.05 shortname: 007.11_1.05_methanol--borane_H geometry: NCIA_Rep739x5:007.11_105 reference_value: 1.398 group: HCNO tags: "O-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.11 methanol ... borane(H) 1.10 curve: 007.11 curve_name: methanol ... borane(H) curve_x: 1.10 shortname: 007.11_1.10_methanol--borane_H geometry: NCIA_Rep739x5:007.11_110 reference_value: 0.786 group: HCNO tags: "O-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.11 methanol ... borane(H) 1.15 curve: 007.11 curve_name: methanol ... borane(H) curve_x: 1.15 shortname: 007.11_1.15_methanol--borane_H geometry: NCIA_Rep739x5:007.11_115 reference_value: 0.385 group: HCNO tags: "O-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.11 methanol ... borane(H) 1.25 curve: 007.11 curve_name: methanol ... borane(H) curve_x: 1.25 shortname: 007.11_1.25_methanol--borane_H geometry: NCIA_Rep739x5:007.11_125 reference_value: -0.026 group: HCNO tags: "O-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.12 methanol ... dihydrogen 1.00 curve: 007.12 curve_name: methanol ... dihydrogen curve_x: 1.00 shortname: 007.12_1.00_methanol--dihydrogen geometry: NCIA_Rep739x5:007.12_100 reference_value: 2.435 group: HCNO tags: "O-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.12 methanol ... dihydrogen 1.05 curve: 007.12 curve_name: methanol ... dihydrogen curve_x: 1.05 shortname: 007.12_1.05_methanol--dihydrogen geometry: NCIA_Rep739x5:007.12_105 reference_value: 1.261 group: HCNO tags: "O-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.12 methanol ... dihydrogen 1.10 curve: 007.12 curve_name: methanol ... dihydrogen curve_x: 1.10 shortname: 007.12_1.10_methanol--dihydrogen geometry: NCIA_Rep739x5:007.12_110 reference_value: 0.462 group: HCNO tags: "O-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.12 methanol ... dihydrogen 1.15 curve: 007.12 curve_name: methanol ... dihydrogen curve_x: 1.15 shortname: 007.12_1.15_methanol--dihydrogen geometry: NCIA_Rep739x5:007.12_115 reference_value: -0.065 group: HCNO tags: "O-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.12 methanol ... dihydrogen 1.25 curve: 007.12 curve_name: methanol ... dihydrogen curve_x: 1.25 shortname: 007.12_1.25_methanol--dihydrogen geometry: NCIA_Rep739x5:007.12_125 reference_value: -0.600 group: HCNO tags: "O-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.13 methanol ... ethyne(H) 1.00 curve: 007.13 curve_name: methanol ... ethyne(H) curve_x: 1.00 shortname: 007.13_1.00_methanol--ethyne_H geometry: NCIA_Rep739x5:007.13_100 reference_value: 2.330 group: HCNO tags: "O-H,scaling1.00,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.13 methanol ... ethyne(H) 1.05 curve: 007.13 curve_name: methanol ... ethyne(H) curve_x: 1.05 shortname: 007.13_1.05_methanol--ethyne_H geometry: NCIA_Rep739x5:007.13_105 reference_value: 0.269 group: HCNO tags: "O-H,scaling1.05,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.13 methanol ... ethyne(H) 1.10 curve: 007.13 curve_name: methanol ... ethyne(H) curve_x: 1.10 shortname: 007.13_1.10_methanol--ethyne_H geometry: NCIA_Rep739x5:007.13_110 reference_value: -1.155 group: HCNO tags: "O-H,scaling1.10,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.13 methanol ... ethyne(H) 1.15 curve: 007.13 curve_name: methanol ... ethyne(H) curve_x: 1.15 shortname: 007.13_1.15_methanol--ethyne_H geometry: NCIA_Rep739x5:007.13_115 reference_value: -2.102 group: HCNO tags: "O-H,scaling1.15,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.13 methanol ... ethyne(H) 1.25 curve: 007.13 curve_name: methanol ... ethyne(H) curve_x: 1.25 shortname: 007.13_1.25_methanol--ethyne_H geometry: NCIA_Rep739x5:007.13_125 reference_value: -3.041 group: HCNO tags: "O-H,scaling1.25,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.14 methanol ... hydrogen fluoride 1.00 curve: 007.14 curve_name: methanol ... hydrogen fluoride curve_x: 1.00 shortname: 007.14_1.00_methanol--hydrogen_fluoride geometry: NCIA_Rep739x5:007.14_100 reference_value: 1.886 group: HCNO tags: "O-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.14 methanol ... hydrogen fluoride 1.05 curve: 007.14 curve_name: methanol ... hydrogen fluoride curve_x: 1.05 shortname: 007.14_1.05_methanol--hydrogen_fluoride geometry: NCIA_Rep739x5:007.14_105 reference_value: -2.093 group: HCNO tags: "O-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.14 methanol ... hydrogen fluoride 1.10 curve: 007.14 curve_name: methanol ... hydrogen fluoride curve_x: 1.10 shortname: 007.14_1.10_methanol--hydrogen_fluoride geometry: NCIA_Rep739x5:007.14_110 reference_value: -4.895 group: HCNO tags: "O-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.14 methanol ... hydrogen fluoride 1.15 curve: 007.14 curve_name: methanol ... hydrogen fluoride curve_x: 1.15 shortname: 007.14_1.15_methanol--hydrogen_fluoride geometry: NCIA_Rep739x5:007.14_115 reference_value: -6.804 group: HCNO tags: "O-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.14 methanol ... hydrogen fluoride 1.25 curve: 007.14 curve_name: methanol ... hydrogen fluoride curve_x: 1.25 shortname: 007.14_1.25_methanol--hydrogen_fluoride geometry: NCIA_Rep739x5:007.14_125 reference_value: -8.786 group: HCNO tags: "O-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.15 methanol ... methane(H) 1.00 curve: 007.15 curve_name: methanol ... methane(H) curve_x: 1.00 shortname: 007.15_1.00_methanol--methane_H geometry: NCIA_Rep739x5:007.15_100 reference_value: 2.208 group: HCNO tags: "O-H,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.15 methanol ... methane(H) 1.05 curve: 007.15 curve_name: methanol ... methane(H) curve_x: 1.05 shortname: 007.15_1.05_methanol--methane_H geometry: NCIA_Rep739x5:007.15_105 reference_value: 1.043 group: HCNO tags: "O-H,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.15 methanol ... methane(H) 1.10 curve: 007.15 curve_name: methanol ... methane(H) curve_x: 1.10 shortname: 007.15_1.10_methanol--methane_H geometry: NCIA_Rep739x5:007.15_110 reference_value: 0.265 group: HCNO tags: "O-H,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.15 methanol ... methane(H) 1.15 curve: 007.15 curve_name: methanol ... methane(H) curve_x: 1.15 shortname: 007.15_1.15_methanol--methane_H geometry: NCIA_Rep739x5:007.15_115 reference_value: -0.237 group: HCNO tags: "O-H,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.15 methanol ... methane(H) 1.25 curve: 007.15 curve_name: methanol ... methane(H) curve_x: 1.25 shortname: 007.15_1.25_methanol--methane_H geometry: NCIA_Rep739x5:007.15_125 reference_value: -0.720 group: HCNO tags: "O-H,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.16 water ... borane(H) 1.00 curve: 007.16 curve_name: water ... borane(H) curve_x: 1.00 shortname: 007.16_1.00_water--borane_H geometry: NCIA_Rep739x5:007.16_100 reference_value: 2.300 group: HCNO tags: "O-H,scaling1.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 007.16 water ... borane(H) 1.05 curve: 007.16 curve_name: water ... borane(H) curve_x: 1.05 shortname: 007.16_1.05_water--borane_H geometry: NCIA_Rep739x5:007.16_105 reference_value: 1.430 group: HCNO tags: "O-H,scaling1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 007.16 water ... borane(H) 1.10 curve: 007.16 curve_name: water ... borane(H) curve_x: 1.10 shortname: 007.16_1.10_water--borane_H geometry: NCIA_Rep739x5:007.16_110 reference_value: 0.848 group: HCNO tags: "O-H,scaling1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 007.16 water ... borane(H) 1.15 curve: 007.16 curve_name: water ... borane(H) curve_x: 1.15 shortname: 007.16_1.15_water--borane_H geometry: NCIA_Rep739x5:007.16_115 reference_value: 0.467 group: HCNO tags: "O-H,scaling1.15,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 007.16 water ... borane(H) 1.25 curve: 007.16 curve_name: water ... borane(H) curve_x: 1.25 shortname: 007.16_1.25_water--borane_H geometry: NCIA_Rep739x5:007.16_125 reference_value: 0.072 group: HCNO tags: "O-H,scaling1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 007.17 water ... dihydrogen 1.00 curve: 007.17 curve_name: water ... dihydrogen curve_x: 1.00 shortname: 007.17_1.00_water--dihydrogen geometry: NCIA_Rep739x5:007.17_100 reference_value: 2.381 group: HCNO tags: "O-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 007.17 water ... dihydrogen 1.05 curve: 007.17 curve_name: water ... dihydrogen curve_x: 1.05 shortname: 007.17_1.05_water--dihydrogen geometry: NCIA_Rep739x5:007.17_105 reference_value: 1.270 group: HCNO tags: "O-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 007.17 water ... dihydrogen 1.10 curve: 007.17 curve_name: water ... dihydrogen curve_x: 1.10 shortname: 007.17_1.10_water--dihydrogen geometry: NCIA_Rep739x5:007.17_110 reference_value: 0.517 group: HCNO tags: "O-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 007.17 water ... dihydrogen 1.15 curve: 007.17 curve_name: water ... dihydrogen curve_x: 1.15 shortname: 007.17_1.15_water--dihydrogen geometry: NCIA_Rep739x5:007.17_115 reference_value: 0.021 group: HCNO tags: "O-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 007.17 water ... dihydrogen 1.25 curve: 007.17 curve_name: water ... dihydrogen curve_x: 1.25 shortname: 007.17_1.25_water--dihydrogen geometry: NCIA_Rep739x5:007.17_125 reference_value: -0.480 group: HCNO tags: "O-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 007.18 water ... ethyne(H) 1.00 curve: 007.18 curve_name: water ... ethyne(H) curve_x: 1.00 shortname: 007.18_1.00_water--ethyne_H geometry: NCIA_Rep739x5:007.18_100 reference_value: 2.319 group: HCNO tags: "O-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.18 water ... ethyne(H) 1.05 curve: 007.18 curve_name: water ... ethyne(H) curve_x: 1.05 shortname: 007.18_1.05_water--ethyne_H geometry: NCIA_Rep739x5:007.18_105 reference_value: 0.389 group: HCNO tags: "O-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.18 water ... ethyne(H) 1.10 curve: 007.18 curve_name: water ... ethyne(H) curve_x: 1.10 shortname: 007.18_1.10_water--ethyne_H geometry: NCIA_Rep739x5:007.18_110 reference_value: -0.936 group: HCNO tags: "O-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.18 water ... ethyne(H) 1.15 curve: 007.18 curve_name: water ... ethyne(H) curve_x: 1.15 shortname: 007.18_1.15_water--ethyne_H geometry: NCIA_Rep739x5:007.18_115 reference_value: -1.811 group: HCNO tags: "O-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.18 water ... ethyne(H) 1.25 curve: 007.18 curve_name: water ... ethyne(H) curve_x: 1.25 shortname: 007.18_1.25_water--ethyne_H geometry: NCIA_Rep739x5:007.18_125 reference_value: -2.669 group: HCNO tags: "O-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 007.19 water ... hydrogen fluoride 1.00 curve: 007.19 curve_name: water ... hydrogen fluoride curve_x: 1.00 shortname: 007.19_1.00_water--hydrogen_fluoride geometry: NCIA_Rep739x5:007.19_100 reference_value: 1.796 group: HCNO tags: "O-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 007.19 water ... hydrogen fluoride 1.05 curve: 007.19 curve_name: water ... hydrogen fluoride curve_x: 1.05 shortname: 007.19_1.05_water--hydrogen_fluoride geometry: NCIA_Rep739x5:007.19_105 reference_value: -1.841 group: HCNO tags: "O-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 007.19 water ... hydrogen fluoride 1.10 curve: 007.19 curve_name: water ... hydrogen fluoride curve_x: 1.10 shortname: 007.19_1.10_water--hydrogen_fluoride geometry: NCIA_Rep739x5:007.19_110 reference_value: -4.380 group: HCNO tags: "O-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 007.19 water ... hydrogen fluoride 1.15 curve: 007.19 curve_name: water ... hydrogen fluoride curve_x: 1.15 shortname: 007.19_1.15_water--hydrogen_fluoride geometry: NCIA_Rep739x5:007.19_115 reference_value: -6.105 group: HCNO tags: "O-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 007.19 water ... hydrogen fluoride 1.25 curve: 007.19 curve_name: water ... hydrogen fluoride curve_x: 1.25 shortname: 007.19_1.25_water--hydrogen_fluoride geometry: NCIA_Rep739x5:007.19_125 reference_value: -7.871 group: HCNO tags: "O-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 007.20 water ... methane(H) 1.00 curve: 007.20 curve_name: water ... methane(H) curve_x: 1.00 shortname: 007.20_1.00_water--methane_H geometry: NCIA_Rep739x5:007.20_100 reference_value: 2.217 group: HCNO tags: "O-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 007.20 water ... methane(H) 1.05 curve: 007.20 curve_name: water ... methane(H) curve_x: 1.05 shortname: 007.20_1.05_water--methane_H geometry: NCIA_Rep739x5:007.20_105 reference_value: 1.117 group: HCNO tags: "O-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 007.20 water ... methane(H) 1.10 curve: 007.20 curve_name: water ... methane(H) curve_x: 1.10 shortname: 007.20_1.10_water--methane_H geometry: NCIA_Rep739x5:007.20_110 reference_value: 0.385 group: HCNO tags: "O-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 007.20 water ... methane(H) 1.15 curve: 007.20 curve_name: water ... methane(H) curve_x: 1.15 shortname: 007.20_1.15_water--methane_H geometry: NCIA_Rep739x5:007.20_115 reference_value: -0.087 group: HCNO tags: "O-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 007.20 water ... methane(H) 1.25 curve: 007.20 curve_name: water ... methane(H) curve_x: 1.25 shortname: 007.20_1.25_water--methane_H geometry: NCIA_Rep739x5:007.20_125 reference_value: -0.545 group: HCNO tags: "O-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 008.01 benzene ... acetone 1.00 curve: 008.01 curve_name: benzene ... acetone curve_x: 1.00 shortname: 008.01_1.00_benzene--acetone geometry: NCIA_Rep739x5:008.01_100 reference_value: 2.038 group: HCNO tags: "O-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 008.01 benzene ... acetone 1.05 curve: 008.01 curve_name: benzene ... acetone curve_x: 1.05 shortname: 008.01_1.05_benzene--acetone geometry: NCIA_Rep739x5:008.01_105 reference_value: 1.056 group: HCNO tags: "O-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 008.01 benzene ... acetone 1.10 curve: 008.01 curve_name: benzene ... acetone curve_x: 1.10 shortname: 008.01_1.10_benzene--acetone geometry: NCIA_Rep739x5:008.01_110 reference_value: 0.506 group: HCNO tags: "O-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 008.01 benzene ... acetone 1.15 curve: 008.01 curve_name: benzene ... acetone curve_x: 1.15 shortname: 008.01_1.15_benzene--acetone geometry: NCIA_Rep739x5:008.01_115 reference_value: 0.221 group: HCNO tags: "O-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 008.01 benzene ... acetone 1.25 curve: 008.01 curve_name: benzene ... acetone curve_x: 1.25 shortname: 008.01_1.25_benzene--acetone geometry: NCIA_Rep739x5:008.01_125 reference_value: 0.055 group: HCNO tags: "O-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 008.02 ethene ... acetone 1.00 curve: 008.02 curve_name: ethene ... acetone curve_x: 1.00 shortname: 008.02_1.00_ethene--acetone geometry: NCIA_Rep739x5:008.02_100 reference_value: 2.028 group: HCNO tags: "O-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 008.02 ethene ... acetone 1.05 curve: 008.02 curve_name: ethene ... acetone curve_x: 1.05 shortname: 008.02_1.05_ethene--acetone geometry: NCIA_Rep739x5:008.02_105 reference_value: 1.285 group: HCNO tags: "O-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 008.02 ethene ... acetone 1.10 curve: 008.02 curve_name: ethene ... acetone curve_x: 1.10 shortname: 008.02_1.10_ethene--acetone geometry: NCIA_Rep739x5:008.02_110 reference_value: 0.841 group: HCNO tags: "O-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 008.02 ethene ... acetone 1.15 curve: 008.02 curve_name: ethene ... acetone curve_x: 1.15 shortname: 008.02_1.15_ethene--acetone geometry: NCIA_Rep739x5:008.02_115 reference_value: 0.581 group: HCNO tags: "O-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 008.02 ethene ... acetone 1.25 curve: 008.02 curve_name: ethene ... acetone curve_x: 1.25 shortname: 008.02_1.25_ethene--acetone geometry: NCIA_Rep739x5:008.02_125 reference_value: 0.348 group: HCNO tags: "O-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 008.03 ethyne(C) ... acetone 1.00 curve: 008.03 curve_name: ethyne(C) ... acetone curve_x: 1.00 shortname: 008.03_1.00_ethyne_C--acetone geometry: NCIA_Rep739x5:008.03_100 reference_value: 1.985 group: HCNO tags: "O-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 008.03 ethyne(C) ... acetone 1.05 curve: 008.03 curve_name: ethyne(C) ... acetone curve_x: 1.05 shortname: 008.03_1.05_ethyne_C--acetone geometry: NCIA_Rep739x5:008.03_105 reference_value: 1.266 group: HCNO tags: "O-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 008.03 ethyne(C) ... acetone 1.10 curve: 008.03 curve_name: ethyne(C) ... acetone curve_x: 1.10 shortname: 008.03_1.10_ethyne_C--acetone geometry: NCIA_Rep739x5:008.03_110 reference_value: 0.843 group: HCNO tags: "O-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 008.03 ethyne(C) ... acetone 1.15 curve: 008.03 curve_name: ethyne(C) ... acetone curve_x: 1.15 shortname: 008.03_1.15_ethyne_C--acetone geometry: NCIA_Rep739x5:008.03_115 reference_value: 0.598 group: HCNO tags: "O-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 008.03 ethyne(C) ... acetone 1.25 curve: 008.03 curve_name: ethyne(C) ... acetone curve_x: 1.25 shortname: 008.03_1.25_ethyne_C--acetone geometry: NCIA_Rep739x5:008.03_125 reference_value: 0.379 group: HCNO tags: "O-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 008.04 furan ... benzene 1.00 curve: 008.04 curve_name: furan ... benzene curve_x: 1.00 shortname: 008.04_1.00_furan--benzene geometry: NCIA_Rep739x5:008.04_100 reference_value: 2.098 group: HCNO tags: "O-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.04 furan ... benzene 1.05 curve: 008.04 curve_name: furan ... benzene curve_x: 1.05 shortname: 008.04_1.05_furan--benzene geometry: NCIA_Rep739x5:008.04_105 reference_value: 0.666 group: HCNO tags: "O-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.04 furan ... benzene 1.10 curve: 008.04 curve_name: furan ... benzene curve_x: 1.10 shortname: 008.04_1.10_furan--benzene geometry: NCIA_Rep739x5:008.04_110 reference_value: -0.156 group: HCNO tags: "O-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.04 furan ... benzene 1.15 curve: 008.04 curve_name: furan ... benzene curve_x: 1.15 shortname: 008.04_1.15_furan--benzene geometry: NCIA_Rep739x5:008.04_115 reference_value: -0.592 group: HCNO tags: "O-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.04 furan ... benzene 1.25 curve: 008.04 curve_name: furan ... benzene curve_x: 1.25 shortname: 008.04_1.25_furan--benzene geometry: NCIA_Rep739x5:008.04_125 reference_value: -0.841 group: HCNO tags: "O-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.05 furan ... ethene 1.00 curve: 008.05 curve_name: furan ... ethene curve_x: 1.00 shortname: 008.05_1.00_furan--ethene geometry: NCIA_Rep739x5:008.05_100 reference_value: 2.227 group: HCNO tags: "O-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 008.05 furan ... ethene 1.05 curve: 008.05 curve_name: furan ... ethene curve_x: 1.05 shortname: 008.05_1.05_furan--ethene geometry: NCIA_Rep739x5:008.05_105 reference_value: 1.230 group: HCNO tags: "O-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 008.05 furan ... ethene 1.10 curve: 008.05 curve_name: furan ... ethene curve_x: 1.10 shortname: 008.05_1.10_furan--ethene geometry: NCIA_Rep739x5:008.05_110 reference_value: 0.625 group: HCNO tags: "O-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 008.05 furan ... ethene 1.15 curve: 008.05 curve_name: furan ... ethene curve_x: 1.15 shortname: 008.05_1.15_furan--ethene geometry: NCIA_Rep739x5:008.05_115 reference_value: 0.269 group: HCNO tags: "O-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 008.05 furan ... ethene 1.25 curve: 008.05 curve_name: furan ... ethene curve_x: 1.25 shortname: 008.05_1.25_furan--ethene geometry: NCIA_Rep739x5:008.05_125 reference_value: -0.035 group: HCNO tags: "O-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 008.06 furan ... ethyne(C) 1.00 curve: 008.06 curve_name: furan ... ethyne(C) curve_x: 1.00 shortname: 008.06_1.00_furan--ethyne_C geometry: NCIA_Rep739x5:008.06_100 reference_value: 2.157 group: HCNO tags: "O-C,scaling1.00,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.06 furan ... ethyne(C) 1.05 curve: 008.06 curve_name: furan ... ethyne(C) curve_x: 1.05 shortname: 008.06_1.05_furan--ethyne_C geometry: NCIA_Rep739x5:008.06_105 reference_value: 1.090 group: HCNO tags: "O-C,scaling1.05,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.06 furan ... ethyne(C) 1.10 curve: 008.06 curve_name: furan ... ethyne(C) curve_x: 1.10 shortname: 008.06_1.10_furan--ethyne_C geometry: NCIA_Rep739x5:008.06_110 reference_value: 0.457 group: HCNO tags: "O-C,scaling1.10,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.06 furan ... ethyne(C) 1.15 curve: 008.06 curve_name: furan ... ethyne(C) curve_x: 1.15 shortname: 008.06_1.15_furan--ethyne_C geometry: NCIA_Rep739x5:008.06_115 reference_value: 0.097 group: HCNO tags: "O-C,scaling1.15,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.06 furan ... ethyne(C) 1.25 curve: 008.06 curve_name: furan ... ethyne(C) curve_x: 1.25 shortname: 008.06_1.25_furan--ethyne_C geometry: NCIA_Rep739x5:008.06_125 reference_value: -0.186 group: HCNO tags: "O-C,scaling1.25,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.07 methane(C) ... acetone 1.00 curve: 008.07 curve_name: methane(C) ... acetone curve_x: 1.00 shortname: 008.07_1.00_methane_C--acetone geometry: NCIA_Rep739x5:008.07_100 reference_value: 1.543 group: HCNO tags: "O-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 008.07 methane(C) ... acetone 1.05 curve: 008.07 curve_name: methane(C) ... acetone curve_x: 1.05 shortname: 008.07_1.05_methane_C--acetone geometry: NCIA_Rep739x5:008.07_105 reference_value: 0.605 group: HCNO tags: "O-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 008.07 methane(C) ... acetone 1.10 curve: 008.07 curve_name: methane(C) ... acetone curve_x: 1.10 shortname: 008.07_1.10_methane_C--acetone geometry: NCIA_Rep739x5:008.07_110 reference_value: 0.065 group: HCNO tags: "O-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 008.07 methane(C) ... acetone 1.15 curve: 008.07 curve_name: methane(C) ... acetone curve_x: 1.15 shortname: 008.07_1.15_methane_C--acetone geometry: NCIA_Rep739x5:008.07_115 reference_value: -0.226 group: HCNO tags: "O-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 008.07 methane(C) ... acetone 1.25 curve: 008.07 curve_name: methane(C) ... acetone curve_x: 1.25 shortname: 008.07_1.25_methane_C--acetone geometry: NCIA_Rep739x5:008.07_125 reference_value: -0.416 group: HCNO tags: "O-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 008.08 methane(C) ... furan 1.00 curve: 008.08 curve_name: methane(C) ... furan curve_x: 1.00 shortname: 008.08_1.00_methane_C--furan geometry: NCIA_Rep739x5:008.08_100 reference_value: 1.700 group: HCNO tags: "O-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.08 methane(C) ... furan 1.05 curve: 008.08 curve_name: methane(C) ... furan curve_x: 1.05 shortname: 008.08_1.05_methane_C--furan geometry: NCIA_Rep739x5:008.08_105 reference_value: 0.671 group: HCNO tags: "O-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.08 methane(C) ... furan 1.10 curve: 008.08 curve_name: methane(C) ... furan curve_x: 1.10 shortname: 008.08_1.10_methane_C--furan geometry: NCIA_Rep739x5:008.08_110 reference_value: 0.071 group: HCNO tags: "O-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.08 methane(C) ... furan 1.15 curve: 008.08 curve_name: methane(C) ... furan curve_x: 1.15 shortname: 008.08_1.15_methane_C--furan geometry: NCIA_Rep739x5:008.08_115 reference_value: -0.260 group: HCNO tags: "O-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.08 methane(C) ... furan 1.25 curve: 008.08 curve_name: methane(C) ... furan curve_x: 1.25 shortname: 008.08_1.25_methane_C--furan geometry: NCIA_Rep739x5:008.08_125 reference_value: -0.488 group: HCNO tags: "O-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.09 methanol ... benzene 1.00 curve: 008.09 curve_name: methanol ... benzene curve_x: 1.00 shortname: 008.09_1.00_methanol--benzene geometry: NCIA_Rep739x5:008.09_100 reference_value: 2.295 group: HCNO tags: "O-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.09 methanol ... benzene 1.05 curve: 008.09 curve_name: methanol ... benzene curve_x: 1.05 shortname: 008.09_1.05_methanol--benzene geometry: NCIA_Rep739x5:008.09_105 reference_value: 1.235 group: HCNO tags: "O-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.09 methanol ... benzene 1.10 curve: 008.09 curve_name: methanol ... benzene curve_x: 1.10 shortname: 008.09_1.10_methanol--benzene geometry: NCIA_Rep739x5:008.09_110 reference_value: 0.618 group: HCNO tags: "O-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.09 methanol ... benzene 1.15 curve: 008.09 curve_name: methanol ... benzene curve_x: 1.15 shortname: 008.09_1.15_methanol--benzene geometry: NCIA_Rep739x5:008.09_115 reference_value: 0.280 group: HCNO tags: "O-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.09 methanol ... benzene 1.25 curve: 008.09 curve_name: methanol ... benzene curve_x: 1.25 shortname: 008.09_1.25_methanol--benzene geometry: NCIA_Rep739x5:008.09_125 reference_value: 0.045 group: HCNO tags: "O-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.10 methanol ... ethene 1.00 curve: 008.10 curve_name: methanol ... ethene curve_x: 1.00 shortname: 008.10_1.00_methanol--ethene geometry: NCIA_Rep739x5:008.10_100 reference_value: 2.234 group: HCNO tags: "O-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.10 methanol ... ethene 1.05 curve: 008.10 curve_name: methanol ... ethene curve_x: 1.05 shortname: 008.10_1.05_methanol--ethene geometry: NCIA_Rep739x5:008.10_105 reference_value: 1.444 group: HCNO tags: "O-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.10 methanol ... ethene 1.10 curve: 008.10 curve_name: methanol ... ethene curve_x: 1.10 shortname: 008.10_1.10_methanol--ethene geometry: NCIA_Rep739x5:008.10_110 reference_value: 0.958 group: HCNO tags: "O-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.10 methanol ... ethene 1.15 curve: 008.10 curve_name: methanol ... ethene curve_x: 1.15 shortname: 008.10_1.15_methanol--ethene geometry: NCIA_Rep739x5:008.10_115 reference_value: 0.662 group: HCNO tags: "O-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.10 methanol ... ethene 1.25 curve: 008.10 curve_name: methanol ... ethene curve_x: 1.25 shortname: 008.10_1.25_methanol--ethene geometry: NCIA_Rep739x5:008.10_125 reference_value: 0.380 group: HCNO tags: "O-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.11 methanol ... ethyne(C) 1.00 curve: 008.11 curve_name: methanol ... ethyne(C) curve_x: 1.00 shortname: 008.11_1.00_methanol--ethyne_C geometry: NCIA_Rep739x5:008.11_100 reference_value: 2.241 group: HCNO tags: "O-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 008.11 methanol ... ethyne(C) 1.05 curve: 008.11 curve_name: methanol ... ethyne(C) curve_x: 1.05 shortname: 008.11_1.05_methanol--ethyne_C geometry: NCIA_Rep739x5:008.11_105 reference_value: 1.522 group: HCNO tags: "O-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 008.11 methanol ... ethyne(C) 1.10 curve: 008.11 curve_name: methanol ... ethyne(C) curve_x: 1.10 shortname: 008.11_1.10_methanol--ethyne_C geometry: NCIA_Rep739x5:008.11_110 reference_value: 1.077 group: HCNO tags: "O-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 008.11 methanol ... ethyne(C) 1.15 curve: 008.11 curve_name: methanol ... ethyne(C) curve_x: 1.15 shortname: 008.11_1.15_methanol--ethyne_C geometry: NCIA_Rep739x5:008.11_115 reference_value: 0.803 group: HCNO tags: "O-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 008.11 methanol ... ethyne(C) 1.25 curve: 008.11 curve_name: methanol ... ethyne(C) curve_x: 1.25 shortname: 008.11_1.25_methanol--ethyne_C geometry: NCIA_Rep739x5:008.11_125 reference_value: 0.526 group: HCNO tags: "O-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 008.12 methanol ... methane(C) 1.00 curve: 008.12 curve_name: methanol ... methane(C) curve_x: 1.00 shortname: 008.12_1.00_methanol--methane_C geometry: NCIA_Rep739x5:008.12_100 reference_value: 1.716 group: HCNO tags: "O-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.12 methanol ... methane(C) 1.05 curve: 008.12 curve_name: methanol ... methane(C) curve_x: 1.05 shortname: 008.12_1.05_methanol--methane_C geometry: NCIA_Rep739x5:008.12_105 reference_value: 0.756 group: HCNO tags: "O-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.12 methanol ... methane(C) 1.10 curve: 008.12 curve_name: methanol ... methane(C) curve_x: 1.10 shortname: 008.12_1.10_methanol--methane_C geometry: NCIA_Rep739x5:008.12_110 reference_value: 0.194 group: HCNO tags: "O-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.12 methanol ... methane(C) 1.15 curve: 008.12 curve_name: methanol ... methane(C) curve_x: 1.15 shortname: 008.12_1.15_methanol--methane_C geometry: NCIA_Rep739x5:008.12_115 reference_value: -0.118 group: HCNO tags: "O-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.12 methanol ... methane(C) 1.25 curve: 008.12 curve_name: methanol ... methane(C) curve_x: 1.25 shortname: 008.12_1.25_methanol--methane_C geometry: NCIA_Rep739x5:008.12_125 reference_value: -0.342 group: HCNO tags: "O-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 008.13 water ... benzene 1.00 curve: 008.13 curve_name: water ... benzene curve_x: 1.00 shortname: 008.13_1.00_water--benzene geometry: NCIA_Rep739x5:008.13_100 reference_value: 2.122 group: HCNO tags: "O-C,scaling1.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 008.13 water ... benzene 1.05 curve: 008.13 curve_name: water ... benzene curve_x: 1.05 shortname: 008.13_1.05_water--benzene geometry: NCIA_Rep739x5:008.13_105 reference_value: 1.217 group: HCNO tags: "O-C,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 008.13 water ... benzene 1.10 curve: 008.13 curve_name: water ... benzene curve_x: 1.10 shortname: 008.13_1.10_water--benzene geometry: NCIA_Rep739x5:008.13_110 reference_value: 0.695 group: HCNO tags: "O-C,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 008.13 water ... benzene 1.15 curve: 008.13 curve_name: water ... benzene curve_x: 1.15 shortname: 008.13_1.15_water--benzene geometry: NCIA_Rep739x5:008.13_115 reference_value: 0.410 group: HCNO tags: "O-C,scaling1.15,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 008.13 water ... benzene 1.25 curve: 008.13 curve_name: water ... benzene curve_x: 1.25 shortname: 008.13_1.25_water--benzene geometry: NCIA_Rep739x5:008.13_125 reference_value: 0.205 group: HCNO tags: "O-C,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 008.14 water ... ethene 1.00 curve: 008.14 curve_name: water ... ethene curve_x: 1.00 shortname: 008.14_1.00_water--ethene geometry: NCIA_Rep739x5:008.14_100 reference_value: 2.229 group: HCNO tags: "O-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 008.14 water ... ethene 1.05 curve: 008.14 curve_name: water ... ethene curve_x: 1.05 shortname: 008.14_1.05_water--ethene geometry: NCIA_Rep739x5:008.14_105 reference_value: 1.476 group: HCNO tags: "O-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 008.14 water ... ethene 1.10 curve: 008.14 curve_name: water ... ethene curve_x: 1.10 shortname: 008.14_1.10_water--ethene geometry: NCIA_Rep739x5:008.14_110 reference_value: 1.011 group: HCNO tags: "O-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 008.14 water ... ethene 1.15 curve: 008.14 curve_name: water ... ethene curve_x: 1.15 shortname: 008.14_1.15_water--ethene geometry: NCIA_Rep739x5:008.14_115 reference_value: 0.726 group: HCNO tags: "O-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 008.14 water ... ethene 1.25 curve: 008.14 curve_name: water ... ethene curve_x: 1.25 shortname: 008.14_1.25_water--ethene geometry: NCIA_Rep739x5:008.14_125 reference_value: 0.445 group: HCNO tags: "O-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 008.15 water ... ethyne(C) 1.00 curve: 008.15 curve_name: water ... ethyne(C) curve_x: 1.00 shortname: 008.15_1.00_water--ethyne_C geometry: NCIA_Rep739x5:008.15_100 reference_value: 2.141 group: HCNO tags: "O-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 008.15 water ... ethyne(C) 1.05 curve: 008.15 curve_name: water ... ethyne(C) curve_x: 1.05 shortname: 008.15_1.05_water--ethyne_C geometry: NCIA_Rep739x5:008.15_105 reference_value: 1.473 group: HCNO tags: "O-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 008.15 water ... ethyne(C) 1.10 curve: 008.15 curve_name: water ... ethyne(C) curve_x: 1.10 shortname: 008.15_1.10_water--ethyne_C geometry: NCIA_Rep739x5:008.15_110 reference_value: 1.061 group: HCNO tags: "O-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 008.15 water ... ethyne(C) 1.15 curve: 008.15 curve_name: water ... ethyne(C) curve_x: 1.15 shortname: 008.15_1.15_water--ethyne_C geometry: NCIA_Rep739x5:008.15_115 reference_value: 0.806 group: HCNO tags: "O-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 008.15 water ... ethyne(C) 1.25 curve: 008.15 curve_name: water ... ethyne(C) curve_x: 1.25 shortname: 008.15_1.25_water--ethyne_C geometry: NCIA_Rep739x5:008.15_125 reference_value: 0.543 group: HCNO tags: "O-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 008.16 water ... methane(C) 1.00 curve: 008.16 curve_name: water ... methane(C) curve_x: 1.00 shortname: 008.16_1.00_water--methane_C geometry: NCIA_Rep739x5:008.16_100 reference_value: 1.782 group: HCNO tags: "O-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 008.16 water ... methane(C) 1.05 curve: 008.16 curve_name: water ... methane(C) curve_x: 1.05 shortname: 008.16_1.05_water--methane_C geometry: NCIA_Rep739x5:008.16_105 reference_value: 0.870 group: HCNO tags: "O-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 008.16 water ... methane(C) 1.10 curve: 008.16 curve_name: water ... methane(C) curve_x: 1.10 shortname: 008.16_1.10_water--methane_C geometry: NCIA_Rep739x5:008.16_110 reference_value: 0.331 group: HCNO tags: "O-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 008.16 water ... methane(C) 1.15 curve: 008.16 curve_name: water ... methane(C) curve_x: 1.15 shortname: 008.16_1.15_water--methane_C geometry: NCIA_Rep739x5:008.16_115 reference_value: 0.028 group: HCNO tags: "O-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 008.16 water ... methane(C) 1.25 curve: 008.16 curve_name: water ... methane(C) curve_x: 1.25 shortname: 008.16_1.25_water--methane_C geometry: NCIA_Rep739x5:008.16_125 reference_value: -0.203 group: HCNO tags: "O-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 009.01 ammonia ... acetone 1.00 curve: 009.01 curve_name: ammonia ... acetone curve_x: 1.00 shortname: 009.01_1.00_ammonia--acetone geometry: NCIA_Rep739x5:009.01_100 reference_value: 2.246 group: HCNO tags: "O-N,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.01 ammonia ... acetone 1.05 curve: 009.01 curve_name: ammonia ... acetone curve_x: 1.05 shortname: 009.01_1.05_ammonia--acetone geometry: NCIA_Rep739x5:009.01_105 reference_value: 1.962 group: HCNO tags: "O-N,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.01 ammonia ... acetone 1.10 curve: 009.01 curve_name: ammonia ... acetone curve_x: 1.10 shortname: 009.01_1.10_ammonia--acetone geometry: NCIA_Rep739x5:009.01_110 reference_value: 1.741 group: HCNO tags: "O-N,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.01 ammonia ... acetone 1.15 curve: 009.01 curve_name: ammonia ... acetone curve_x: 1.15 shortname: 009.01_1.15_ammonia--acetone geometry: NCIA_Rep739x5:009.01_115 reference_value: 1.560 group: HCNO tags: "O-N,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.01 ammonia ... acetone 1.25 curve: 009.01 curve_name: ammonia ... acetone curve_x: 1.25 shortname: 009.01_1.25_ammonia--acetone geometry: NCIA_Rep739x5:009.01_125 reference_value: 1.275 group: HCNO tags: "O-N,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.02 furan ... ammonia 1.00 curve: 009.02 curve_name: furan ... ammonia curve_x: 1.00 shortname: 009.02_1.00_furan--ammonia geometry: NCIA_Rep739x5:009.02_100 reference_value: 2.349 group: HCNO tags: "O-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.02 furan ... ammonia 1.05 curve: 009.02 curve_name: furan ... ammonia curve_x: 1.05 shortname: 009.02_1.05_furan--ammonia geometry: NCIA_Rep739x5:009.02_105 reference_value: 1.709 group: HCNO tags: "O-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.02 furan ... ammonia 1.10 curve: 009.02 curve_name: furan ... ammonia curve_x: 1.10 shortname: 009.02_1.10_furan--ammonia geometry: NCIA_Rep739x5:009.02_110 reference_value: 1.298 group: HCNO tags: "O-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.02 furan ... ammonia 1.15 curve: 009.02 curve_name: furan ... ammonia curve_x: 1.15 shortname: 009.02_1.15_furan--ammonia geometry: NCIA_Rep739x5:009.02_115 reference_value: 1.028 group: HCNO tags: "O-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.02 furan ... ammonia 1.25 curve: 009.02 curve_name: furan ... ammonia curve_x: 1.25 shortname: 009.02_1.25_furan--ammonia geometry: NCIA_Rep739x5:009.02_125 reference_value: 0.717 group: HCNO tags: "O-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.03 hydrogen cyanide ... acetone 1.00 curve: 009.03 curve_name: hydrogen cyanide ... acetone curve_x: 1.00 shortname: 009.03_1.00_hydrogen_cyanide--acetone geometry: NCIA_Rep739x5:009.03_100 reference_value: 2.215 group: HCNO tags: "O-N,scaling1.00,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.03 hydrogen cyanide ... acetone 1.05 curve: 009.03 curve_name: hydrogen cyanide ... acetone curve_x: 1.05 shortname: 009.03_1.05_hydrogen_cyanide--acetone geometry: NCIA_Rep739x5:009.03_105 reference_value: 1.956 group: HCNO tags: "O-N,scaling1.05,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.03 hydrogen cyanide ... acetone 1.10 curve: 009.03 curve_name: hydrogen cyanide ... acetone curve_x: 1.10 shortname: 009.03_1.10_hydrogen_cyanide--acetone geometry: NCIA_Rep739x5:009.03_110 reference_value: 1.765 group: HCNO tags: "O-N,scaling1.10,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.03 hydrogen cyanide ... acetone 1.15 curve: 009.03 curve_name: hydrogen cyanide ... acetone curve_x: 1.15 shortname: 009.03_1.15_hydrogen_cyanide--acetone geometry: NCIA_Rep739x5:009.03_115 reference_value: 1.614 group: HCNO tags: "O-N,scaling1.15,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.03 hydrogen cyanide ... acetone 1.25 curve: 009.03 curve_name: hydrogen cyanide ... acetone curve_x: 1.25 shortname: 009.03_1.25_hydrogen_cyanide--acetone geometry: NCIA_Rep739x5:009.03_125 reference_value: 1.378 group: HCNO tags: "O-N,scaling1.25,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.04 hydrogen cyanide ... furan 1.00 curve: 009.04 curve_name: hydrogen cyanide ... furan curve_x: 1.00 shortname: 009.04_1.00_hydrogen_cyanide--furan geometry: NCIA_Rep739x5:009.04_100 reference_value: 2.186 group: HCNO tags: "O-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.04 hydrogen cyanide ... furan 1.05 curve: 009.04 curve_name: hydrogen cyanide ... furan curve_x: 1.05 shortname: 009.04_1.05_hydrogen_cyanide--furan geometry: NCIA_Rep739x5:009.04_105 reference_value: 1.488 group: HCNO tags: "O-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.04 hydrogen cyanide ... furan 1.10 curve: 009.04 curve_name: hydrogen cyanide ... furan curve_x: 1.10 shortname: 009.04_1.10_hydrogen_cyanide--furan geometry: NCIA_Rep739x5:009.04_110 reference_value: 1.068 group: HCNO tags: "O-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.04 hydrogen cyanide ... furan 1.15 curve: 009.04 curve_name: hydrogen cyanide ... furan curve_x: 1.15 shortname: 009.04_1.15_hydrogen_cyanide--furan geometry: NCIA_Rep739x5:009.04_115 reference_value: 0.814 group: HCNO tags: "O-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.04 hydrogen cyanide ... furan 1.25 curve: 009.04 curve_name: hydrogen cyanide ... furan curve_x: 1.25 shortname: 009.04_1.25_hydrogen_cyanide--furan geometry: NCIA_Rep739x5:009.04_125 reference_value: 0.560 group: HCNO tags: "O-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.05 methanol ... ammonia 1.00 curve: 009.05 curve_name: methanol ... ammonia curve_x: 1.00 shortname: 009.05_1.00_methanol--ammonia geometry: NCIA_Rep739x5:009.05_100 reference_value: 2.323 group: HCNO tags: "O-N,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.05 methanol ... ammonia 1.05 curve: 009.05 curve_name: methanol ... ammonia curve_x: 1.05 shortname: 009.05_1.05_methanol--ammonia geometry: NCIA_Rep739x5:009.05_105 reference_value: 1.963 group: HCNO tags: "O-N,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.05 methanol ... ammonia 1.10 curve: 009.05 curve_name: methanol ... ammonia curve_x: 1.10 shortname: 009.05_1.10_methanol--ammonia geometry: NCIA_Rep739x5:009.05_110 reference_value: 1.694 group: HCNO tags: "O-N,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.05 methanol ... ammonia 1.15 curve: 009.05 curve_name: methanol ... ammonia curve_x: 1.15 shortname: 009.05_1.15_methanol--ammonia geometry: NCIA_Rep739x5:009.05_115 reference_value: 1.484 group: HCNO tags: "O-N,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.05 methanol ... ammonia 1.25 curve: 009.05 curve_name: methanol ... ammonia curve_x: 1.25 shortname: 009.05_1.25_methanol--ammonia geometry: NCIA_Rep739x5:009.05_125 reference_value: 1.171 group: HCNO tags: "O-N,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.06 methanol ... hydrogen cyanide 1.00 curve: 009.06 curve_name: methanol ... hydrogen cyanide curve_x: 1.00 shortname: 009.06_1.00_methanol--hydrogen_cyanide geometry: NCIA_Rep739x5:009.06_100 reference_value: 2.280 group: HCNO tags: "O-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.06 methanol ... hydrogen cyanide 1.05 curve: 009.06 curve_name: methanol ... hydrogen cyanide curve_x: 1.05 shortname: 009.06_1.05_methanol--hydrogen_cyanide geometry: NCIA_Rep739x5:009.06_105 reference_value: 1.910 group: HCNO tags: "O-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.06 methanol ... hydrogen cyanide 1.10 curve: 009.06 curve_name: methanol ... hydrogen cyanide curve_x: 1.10 shortname: 009.06_1.10_methanol--hydrogen_cyanide geometry: NCIA_Rep739x5:009.06_110 reference_value: 1.656 group: HCNO tags: "O-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.06 methanol ... hydrogen cyanide 1.15 curve: 009.06 curve_name: methanol ... hydrogen cyanide curve_x: 1.15 shortname: 009.06_1.15_methanol--hydrogen_cyanide geometry: NCIA_Rep739x5:009.06_115 reference_value: 1.470 group: HCNO tags: "O-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.06 methanol ... hydrogen cyanide 1.25 curve: 009.06 curve_name: methanol ... hydrogen cyanide curve_x: 1.25 shortname: 009.06_1.25_methanol--hydrogen_cyanide geometry: NCIA_Rep739x5:009.06_125 reference_value: 1.207 group: HCNO tags: "O-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.07 methylamine ... acetone 1.00 curve: 009.07 curve_name: methylamine ... acetone curve_x: 1.00 shortname: 009.07_1.00_methylamine--acetone geometry: NCIA_Rep739x5:009.07_100 reference_value: 2.299 group: HCNO tags: "O-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.07 methylamine ... acetone 1.05 curve: 009.07 curve_name: methylamine ... acetone curve_x: 1.05 shortname: 009.07_1.05_methylamine--acetone geometry: NCIA_Rep739x5:009.07_105 reference_value: 1.979 group: HCNO tags: "O-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.07 methylamine ... acetone 1.10 curve: 009.07 curve_name: methylamine ... acetone curve_x: 1.10 shortname: 009.07_1.10_methylamine--acetone geometry: NCIA_Rep739x5:009.07_110 reference_value: 1.740 group: HCNO tags: "O-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.07 methylamine ... acetone 1.15 curve: 009.07 curve_name: methylamine ... acetone curve_x: 1.15 shortname: 009.07_1.15_methylamine--acetone geometry: NCIA_Rep739x5:009.07_115 reference_value: 1.554 group: HCNO tags: "O-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.07 methylamine ... acetone 1.25 curve: 009.07 curve_name: methylamine ... acetone curve_x: 1.25 shortname: 009.07_1.25_methylamine--acetone geometry: NCIA_Rep739x5:009.07_125 reference_value: 1.271 group: HCNO tags: "O-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.08 methylamine ... furan 1.00 curve: 009.08 curve_name: methylamine ... furan curve_x: 1.00 shortname: 009.08_1.00_methylamine--furan geometry: NCIA_Rep739x5:009.08_100 reference_value: 2.449 group: HCNO tags: "O-N,scaling1.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 009.08 methylamine ... furan 1.05 curve: 009.08 curve_name: methylamine ... furan curve_x: 1.05 shortname: 009.08_1.05_methylamine--furan geometry: NCIA_Rep739x5:009.08_105 reference_value: 1.717 group: HCNO tags: "O-N,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 009.08 methylamine ... furan 1.10 curve: 009.08 curve_name: methylamine ... furan curve_x: 1.10 shortname: 009.08_1.10_methylamine--furan geometry: NCIA_Rep739x5:009.08_110 reference_value: 1.255 group: HCNO tags: "O-N,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 009.08 methylamine ... furan 1.15 curve: 009.08 curve_name: methylamine ... furan curve_x: 1.15 shortname: 009.08_1.15_methylamine--furan geometry: NCIA_Rep739x5:009.08_115 reference_value: 0.959 group: HCNO tags: "O-N,scaling1.15,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 009.08 methylamine ... furan 1.25 curve: 009.08 curve_name: methylamine ... furan curve_x: 1.25 shortname: 009.08_1.25_methylamine--furan geometry: NCIA_Rep739x5:009.08_125 reference_value: 0.635 group: HCNO tags: "O-N,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 009.09 methylamine ... methanol 1.00 curve: 009.09 curve_name: methylamine ... methanol curve_x: 1.00 shortname: 009.09_1.00_methylamine--methanol geometry: NCIA_Rep739x5:009.09_100 reference_value: 2.435 group: HCNO tags: "O-N,scaling1.00,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.09 methylamine ... methanol 1.05 curve: 009.09 curve_name: methylamine ... methanol curve_x: 1.05 shortname: 009.09_1.05_methylamine--methanol geometry: NCIA_Rep739x5:009.09_105 reference_value: 2.018 group: HCNO tags: "O-N,scaling1.05,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.09 methylamine ... methanol 1.10 curve: 009.09 curve_name: methylamine ... methanol curve_x: 1.10 shortname: 009.09_1.10_methylamine--methanol geometry: NCIA_Rep739x5:009.09_110 reference_value: 1.718 group: HCNO tags: "O-N,scaling1.10,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.09 methylamine ... methanol 1.15 curve: 009.09 curve_name: methylamine ... methanol curve_x: 1.15 shortname: 009.09_1.15_methylamine--methanol geometry: NCIA_Rep739x5:009.09_115 reference_value: 1.492 group: HCNO tags: "O-N,scaling1.15,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.09 methylamine ... methanol 1.25 curve: 009.09 curve_name: methylamine ... methanol curve_x: 1.25 shortname: 009.09_1.25_methylamine--methanol geometry: NCIA_Rep739x5:009.09_125 reference_value: 1.170 group: HCNO tags: "O-N,scaling1.25,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.10 nitromethane ... acetone 1.00 curve: 009.10 curve_name: nitromethane ... acetone curve_x: 1.00 shortname: 009.10_1.00_nitromethane--acetone geometry: NCIA_Rep739x5:009.10_100 reference_value: 0.547 group: HCNO tags: "O-N,scaling1.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 009.10 nitromethane ... acetone 1.05 curve: 009.10 curve_name: nitromethane ... acetone curve_x: 1.05 shortname: 009.10_1.05_nitromethane--acetone geometry: NCIA_Rep739x5:009.10_105 reference_value: -1.234 group: HCNO tags: "O-N,scaling1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 009.10 nitromethane ... acetone 1.10 curve: 009.10 curve_name: nitromethane ... acetone curve_x: 1.10 shortname: 009.10_1.10_nitromethane--acetone geometry: NCIA_Rep739x5:009.10_110 reference_value: -2.173 group: HCNO tags: "O-N,scaling1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 009.10 nitromethane ... acetone 1.15 curve: 009.10 curve_name: nitromethane ... acetone curve_x: 1.15 shortname: 009.10_1.15_nitromethane--acetone geometry: NCIA_Rep739x5:009.10_115 reference_value: -2.585 group: HCNO tags: "O-N,scaling1.15,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 009.10 nitromethane ... acetone 1.25 curve: 009.10 curve_name: nitromethane ... acetone curve_x: 1.25 shortname: 009.10_1.25_nitromethane--acetone geometry: NCIA_Rep739x5:009.10_125 reference_value: -2.601 group: HCNO tags: "O-N,scaling1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 009.11 nitromethane ... furan 1.00 curve: 009.11 curve_name: nitromethane ... furan curve_x: 1.00 shortname: 009.11_1.00_nitromethane--furan geometry: NCIA_Rep739x5:009.11_100 reference_value: 0.351 group: HCNO tags: "O-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.11 nitromethane ... furan 1.05 curve: 009.11 curve_name: nitromethane ... furan curve_x: 1.05 shortname: 009.11_1.05_nitromethane--furan geometry: NCIA_Rep739x5:009.11_105 reference_value: -1.568 group: HCNO tags: "O-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.11 nitromethane ... furan 1.10 curve: 009.11 curve_name: nitromethane ... furan curve_x: 1.10 shortname: 009.11_1.10_nitromethane--furan geometry: NCIA_Rep739x5:009.11_110 reference_value: -2.573 group: HCNO tags: "O-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.11 nitromethane ... furan 1.15 curve: 009.11 curve_name: nitromethane ... furan curve_x: 1.15 shortname: 009.11_1.15_nitromethane--furan geometry: NCIA_Rep739x5:009.11_115 reference_value: -3.003 group: HCNO tags: "O-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.11 nitromethane ... furan 1.25 curve: 009.11 curve_name: nitromethane ... furan curve_x: 1.25 shortname: 009.11_1.25_nitromethane--furan geometry: NCIA_Rep739x5:009.11_125 reference_value: -2.974 group: HCNO tags: "O-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.12 nitromethane ... methanol 1.00 curve: 009.12 curve_name: nitromethane ... methanol curve_x: 1.00 shortname: 009.12_1.00_nitromethane--methanol geometry: NCIA_Rep739x5:009.12_100 reference_value: 0.490 group: HCNO tags: "O-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.12 nitromethane ... methanol 1.05 curve: 009.12 curve_name: nitromethane ... methanol curve_x: 1.05 shortname: 009.12_1.05_nitromethane--methanol geometry: NCIA_Rep739x5:009.12_105 reference_value: -1.240 group: HCNO tags: "O-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.12 nitromethane ... methanol 1.10 curve: 009.12 curve_name: nitromethane ... methanol curve_x: 1.10 shortname: 009.12_1.10_nitromethane--methanol geometry: NCIA_Rep739x5:009.12_110 reference_value: -2.151 group: HCNO tags: "O-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.12 nitromethane ... methanol 1.15 curve: 009.12 curve_name: nitromethane ... methanol curve_x: 1.15 shortname: 009.12_1.15_nitromethane--methanol geometry: NCIA_Rep739x5:009.12_115 reference_value: -2.548 group: HCNO tags: "O-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.12 nitromethane ... methanol 1.25 curve: 009.12 curve_name: nitromethane ... methanol curve_x: 1.25 shortname: 009.12_1.25_nitromethane--methanol geometry: NCIA_Rep739x5:009.12_125 reference_value: -2.551 group: HCNO tags: "O-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.13 pyridine ... acetone 1.00 curve: 009.13 curve_name: pyridine ... acetone curve_x: 1.00 shortname: 009.13_1.00_pyridine--acetone geometry: NCIA_Rep739x5:009.13_100 reference_value: 2.235 group: HCNO tags: "O-N,scaling1.00,cluster050,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.13 pyridine ... acetone 1.05 curve: 009.13 curve_name: pyridine ... acetone curve_x: 1.05 shortname: 009.13_1.05_pyridine--acetone geometry: NCIA_Rep739x5:009.13_105 reference_value: 1.935 group: HCNO tags: "O-N,scaling1.05,cluster050,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.13 pyridine ... acetone 1.10 curve: 009.13 curve_name: pyridine ... acetone curve_x: 1.10 shortname: 009.13_1.10_pyridine--acetone geometry: NCIA_Rep739x5:009.13_110 reference_value: 1.716 group: HCNO tags: "O-N,scaling1.10,cluster050,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.13 pyridine ... acetone 1.15 curve: 009.13 curve_name: pyridine ... acetone curve_x: 1.15 shortname: 009.13_1.15_pyridine--acetone geometry: NCIA_Rep739x5:009.13_115 reference_value: 1.548 group: HCNO tags: "O-N,scaling1.15,cluster050,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.13 pyridine ... acetone 1.25 curve: 009.13 curve_name: pyridine ... acetone curve_x: 1.25 shortname: 009.13_1.25_pyridine--acetone geometry: NCIA_Rep739x5:009.13_125 reference_value: 1.291 group: HCNO tags: "O-N,scaling1.25,cluster050,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.14 pyridine ... furan 1.00 curve: 009.14 curve_name: pyridine ... furan curve_x: 1.00 shortname: 009.14_1.00_pyridine--furan geometry: NCIA_Rep739x5:009.14_100 reference_value: 2.364 group: HCNO tags: "O-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.14 pyridine ... furan 1.05 curve: 009.14 curve_name: pyridine ... furan curve_x: 1.05 shortname: 009.14_1.05_pyridine--furan geometry: NCIA_Rep739x5:009.14_105 reference_value: 1.636 group: HCNO tags: "O-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.14 pyridine ... furan 1.10 curve: 009.14 curve_name: pyridine ... furan curve_x: 1.10 shortname: 009.14_1.10_pyridine--furan geometry: NCIA_Rep739x5:009.14_110 reference_value: 1.184 group: HCNO tags: "O-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.14 pyridine ... furan 1.15 curve: 009.14 curve_name: pyridine ... furan curve_x: 1.15 shortname: 009.14_1.15_pyridine--furan geometry: NCIA_Rep739x5:009.14_115 reference_value: 0.900 group: HCNO tags: "O-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.14 pyridine ... furan 1.25 curve: 009.14 curve_name: pyridine ... furan curve_x: 1.25 shortname: 009.14_1.25_pyridine--furan geometry: NCIA_Rep739x5:009.14_125 reference_value: 0.601 group: HCNO tags: "O-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.15 pyridine ... methanol 1.00 curve: 009.15 curve_name: pyridine ... methanol curve_x: 1.00 shortname: 009.15_1.00_pyridine--methanol geometry: NCIA_Rep739x5:009.15_100 reference_value: 2.386 group: HCNO tags: "O-N,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.15 pyridine ... methanol 1.05 curve: 009.15 curve_name: pyridine ... methanol curve_x: 1.05 shortname: 009.15_1.05_pyridine--methanol geometry: NCIA_Rep739x5:009.15_105 reference_value: 1.955 group: HCNO tags: "O-N,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.15 pyridine ... methanol 1.10 curve: 009.15 curve_name: pyridine ... methanol curve_x: 1.10 shortname: 009.15_1.10_pyridine--methanol geometry: NCIA_Rep739x5:009.15_110 reference_value: 1.658 group: HCNO tags: "O-N,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.15 pyridine ... methanol 1.15 curve: 009.15 curve_name: pyridine ... methanol curve_x: 1.15 shortname: 009.15_1.15_pyridine--methanol geometry: NCIA_Rep739x5:009.15_115 reference_value: 1.445 group: HCNO tags: "O-N,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.15 pyridine ... methanol 1.25 curve: 009.15 curve_name: pyridine ... methanol curve_x: 1.25 shortname: 009.15_1.25_pyridine--methanol geometry: NCIA_Rep739x5:009.15_125 reference_value: 1.154 group: HCNO tags: "O-N,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.16 water ... ammonia 1.00 curve: 009.16 curve_name: water ... ammonia curve_x: 1.00 shortname: 009.16_1.00_water--ammonia geometry: NCIA_Rep739x5:009.16_100 reference_value: 2.207 group: HCNO tags: "O-N,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.16 water ... ammonia 1.05 curve: 009.16 curve_name: water ... ammonia curve_x: 1.05 shortname: 009.16_1.05_water--ammonia geometry: NCIA_Rep739x5:009.16_105 reference_value: 1.883 group: HCNO tags: "O-N,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.16 water ... ammonia 1.10 curve: 009.16 curve_name: water ... ammonia curve_x: 1.10 shortname: 009.16_1.10_water--ammonia geometry: NCIA_Rep739x5:009.16_110 reference_value: 1.635 group: HCNO tags: "O-N,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.16 water ... ammonia 1.15 curve: 009.16 curve_name: water ... ammonia curve_x: 1.15 shortname: 009.16_1.15_water--ammonia geometry: NCIA_Rep739x5:009.16_115 reference_value: 1.437 group: HCNO tags: "O-N,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.16 water ... ammonia 1.25 curve: 009.16 curve_name: water ... ammonia curve_x: 1.25 shortname: 009.16_1.25_water--ammonia geometry: NCIA_Rep739x5:009.16_125 reference_value: 1.138 group: HCNO tags: "O-N,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.17 water ... hydrogen cyanide 1.00 curve: 009.17 curve_name: water ... hydrogen cyanide curve_x: 1.00 shortname: 009.17_1.00_water--hydrogen_cyanide geometry: NCIA_Rep739x5:009.17_100 reference_value: 2.193 group: HCNO tags: "O-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.17 water ... hydrogen cyanide 1.05 curve: 009.17 curve_name: water ... hydrogen cyanide curve_x: 1.05 shortname: 009.17_1.05_water--hydrogen_cyanide geometry: NCIA_Rep739x5:009.17_105 reference_value: 1.870 group: HCNO tags: "O-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.17 water ... hydrogen cyanide 1.10 curve: 009.17 curve_name: water ... hydrogen cyanide curve_x: 1.10 shortname: 009.17_1.10_water--hydrogen_cyanide geometry: NCIA_Rep739x5:009.17_110 reference_value: 1.640 group: HCNO tags: "O-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.17 water ... hydrogen cyanide 1.15 curve: 009.17 curve_name: water ... hydrogen cyanide curve_x: 1.15 shortname: 009.17_1.15_water--hydrogen_cyanide geometry: NCIA_Rep739x5:009.17_115 reference_value: 1.466 group: HCNO tags: "O-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.17 water ... hydrogen cyanide 1.25 curve: 009.17 curve_name: water ... hydrogen cyanide curve_x: 1.25 shortname: 009.17_1.25_water--hydrogen_cyanide geometry: NCIA_Rep739x5:009.17_125 reference_value: 1.210 group: HCNO tags: "O-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 009.18 water ... methylamine 1.00 curve: 009.18 curve_name: water ... methylamine curve_x: 1.00 shortname: 009.18_1.00_water--methylamine geometry: NCIA_Rep739x5:009.18_100 reference_value: 2.333 group: HCNO tags: "O-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 009.18 water ... methylamine 1.05 curve: 009.18 curve_name: water ... methylamine curve_x: 1.05 shortname: 009.18_1.05_water--methylamine geometry: NCIA_Rep739x5:009.18_105 reference_value: 1.960 group: HCNO tags: "O-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 009.18 water ... methylamine 1.10 curve: 009.18 curve_name: water ... methylamine curve_x: 1.10 shortname: 009.18_1.10_water--methylamine geometry: NCIA_Rep739x5:009.18_110 reference_value: 1.685 group: HCNO tags: "O-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 009.18 water ... methylamine 1.15 curve: 009.18 curve_name: water ... methylamine curve_x: 1.15 shortname: 009.18_1.15_water--methylamine geometry: NCIA_Rep739x5:009.18_115 reference_value: 1.473 group: HCNO tags: "O-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 009.18 water ... methylamine 1.25 curve: 009.18 curve_name: water ... methylamine curve_x: 1.25 shortname: 009.18_1.25_water--methylamine geometry: NCIA_Rep739x5:009.18_125 reference_value: 1.161 group: HCNO tags: "O-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 009.19 water ... nitromethane 1.00 curve: 009.19 curve_name: water ... nitromethane curve_x: 1.00 shortname: 009.19_1.00_water--nitromethane geometry: NCIA_Rep739x5:009.19_100 reference_value: 0.769 group: HCNO tags: "O-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 009.19 water ... nitromethane 1.05 curve: 009.19 curve_name: water ... nitromethane curve_x: 1.05 shortname: 009.19_1.05_water--nitromethane geometry: NCIA_Rep739x5:009.19_105 reference_value: -0.735 group: HCNO tags: "O-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 009.19 water ... nitromethane 1.10 curve: 009.19 curve_name: water ... nitromethane curve_x: 1.10 shortname: 009.19_1.10_water--nitromethane geometry: NCIA_Rep739x5:009.19_110 reference_value: -1.517 group: HCNO tags: "O-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 009.19 water ... nitromethane 1.15 curve: 009.19 curve_name: water ... nitromethane curve_x: 1.15 shortname: 009.19_1.15_water--nitromethane geometry: NCIA_Rep739x5:009.19_115 reference_value: -1.859 group: HCNO tags: "O-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 009.19 water ... nitromethane 1.25 curve: 009.19 curve_name: water ... nitromethane curve_x: 1.25 shortname: 009.19_1.25_water--nitromethane geometry: NCIA_Rep739x5:009.19_125 reference_value: -1.874 group: HCNO tags: "O-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 009.20 water ... pyridine 1.00 curve: 009.20 curve_name: water ... pyridine curve_x: 1.00 shortname: 009.20_1.00_water--pyridine geometry: NCIA_Rep739x5:009.20_100 reference_value: 2.320 group: HCNO tags: "O-N,scaling1.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 009.20 water ... pyridine 1.05 curve: 009.20 curve_name: water ... pyridine curve_x: 1.05 shortname: 009.20_1.05_water--pyridine geometry: NCIA_Rep739x5:009.20_105 reference_value: 1.939 group: HCNO tags: "O-N,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 009.20 water ... pyridine 1.10 curve: 009.20 curve_name: water ... pyridine curve_x: 1.10 shortname: 009.20_1.10_water--pyridine geometry: NCIA_Rep739x5:009.20_110 reference_value: 1.669 group: HCNO tags: "O-N,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 009.20 water ... pyridine 1.15 curve: 009.20 curve_name: water ... pyridine curve_x: 1.15 shortname: 009.20_1.15_water--pyridine geometry: NCIA_Rep739x5:009.20_115 reference_value: 1.467 group: HCNO tags: "O-N,scaling1.15,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 009.20 water ... pyridine 1.25 curve: 009.20 curve_name: water ... pyridine curve_x: 1.25 shortname: 009.20_1.25_water--pyridine geometry: NCIA_Rep739x5:009.20_125 reference_value: 1.179 group: HCNO tags: "O-N,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 010.01 acetone ... acetone 1.00 curve: 010.01 curve_name: acetone ... acetone curve_x: 1.00 shortname: 010.01_1.00_acetone--acetone geometry: NCIA_Rep739x5:010.01_100 reference_value: 2.176 group: HCNO tags: "O-O,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.01 acetone ... acetone 1.05 curve: 010.01 curve_name: acetone ... acetone curve_x: 1.05 shortname: 010.01_1.05_acetone--acetone geometry: NCIA_Rep739x5:010.01_105 reference_value: 1.984 group: HCNO tags: "O-O,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.01 acetone ... acetone 1.10 curve: 010.01 curve_name: acetone ... acetone curve_x: 1.10 shortname: 010.01_1.10_acetone--acetone geometry: NCIA_Rep739x5:010.01_110 reference_value: 1.828 group: HCNO tags: "O-O,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.01 acetone ... acetone 1.15 curve: 010.01 curve_name: acetone ... acetone curve_x: 1.15 shortname: 010.01_1.15_acetone--acetone geometry: NCIA_Rep739x5:010.01_115 reference_value: 1.694 group: HCNO tags: "O-O,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.01 acetone ... acetone 1.25 curve: 010.01 curve_name: acetone ... acetone curve_x: 1.25 shortname: 010.01_1.25_acetone--acetone geometry: NCIA_Rep739x5:010.01_125 reference_value: 1.463 group: HCNO tags: "O-O,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.02 furan ... acetone 1.00 curve: 010.02 curve_name: furan ... acetone curve_x: 1.00 shortname: 010.02_1.00_furan--acetone geometry: NCIA_Rep739x5:010.02_100 reference_value: 2.003 group: HCNO tags: "O-O,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.02 furan ... acetone 1.05 curve: 010.02 curve_name: furan ... acetone curve_x: 1.05 shortname: 010.02_1.05_furan--acetone geometry: NCIA_Rep739x5:010.02_105 reference_value: 1.359 group: HCNO tags: "O-O,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.02 furan ... acetone 1.10 curve: 010.02 curve_name: furan ... acetone curve_x: 1.10 shortname: 010.02_1.10_furan--acetone geometry: NCIA_Rep739x5:010.02_110 reference_value: 0.983 group: HCNO tags: "O-O,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.02 furan ... acetone 1.15 curve: 010.02 curve_name: furan ... acetone curve_x: 1.15 shortname: 010.02_1.15_furan--acetone geometry: NCIA_Rep739x5:010.02_115 reference_value: 0.764 group: HCNO tags: "O-O,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.02 furan ... acetone 1.25 curve: 010.02 curve_name: furan ... acetone curve_x: 1.25 shortname: 010.02_1.25_furan--acetone geometry: NCIA_Rep739x5:010.02_125 reference_value: 0.556 group: HCNO tags: "O-O,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.03 furan ... furan 1.00 curve: 010.03 curve_name: furan ... furan curve_x: 1.00 shortname: 010.03_1.00_furan--furan geometry: NCIA_Rep739x5:010.03_100 reference_value: 2.133 group: HCNO tags: "O-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 010.03 furan ... furan 1.05 curve: 010.03 curve_name: furan ... furan curve_x: 1.05 shortname: 010.03_1.05_furan--furan geometry: NCIA_Rep739x5:010.03_105 reference_value: 1.240 group: HCNO tags: "O-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 010.03 furan ... furan 1.10 curve: 010.03 curve_name: furan ... furan curve_x: 1.10 shortname: 010.03_1.10_furan--furan geometry: NCIA_Rep739x5:010.03_110 reference_value: 0.718 group: HCNO tags: "O-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 010.03 furan ... furan 1.15 curve: 010.03 curve_name: furan ... furan curve_x: 1.15 shortname: 010.03_1.15_furan--furan geometry: NCIA_Rep739x5:010.03_115 reference_value: 0.418 group: HCNO tags: "O-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 010.03 furan ... furan 1.25 curve: 010.03 curve_name: furan ... furan curve_x: 1.25 shortname: 010.03_1.25_furan--furan geometry: NCIA_Rep739x5:010.03_125 reference_value: 0.159 group: HCNO tags: "O-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 010.04 methanol ... acetone 1.00 curve: 010.04 curve_name: methanol ... acetone curve_x: 1.00 shortname: 010.04_1.00_methanol--acetone geometry: NCIA_Rep739x5:010.04_100 reference_value: 2.203 group: HCNO tags: "O-O,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.04 methanol ... acetone 1.05 curve: 010.04 curve_name: methanol ... acetone curve_x: 1.05 shortname: 010.04_1.05_methanol--acetone geometry: NCIA_Rep739x5:010.04_105 reference_value: 1.917 group: HCNO tags: "O-O,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.04 methanol ... acetone 1.10 curve: 010.04 curve_name: methanol ... acetone curve_x: 1.10 shortname: 010.04_1.10_methanol--acetone geometry: NCIA_Rep739x5:010.04_110 reference_value: 1.712 group: HCNO tags: "O-O,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.04 methanol ... acetone 1.15 curve: 010.04 curve_name: methanol ... acetone curve_x: 1.15 shortname: 010.04_1.15_methanol--acetone geometry: NCIA_Rep739x5:010.04_115 reference_value: 1.553 group: HCNO tags: "O-O,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.04 methanol ... acetone 1.25 curve: 010.04 curve_name: methanol ... acetone curve_x: 1.25 shortname: 010.04_1.25_methanol--acetone geometry: NCIA_Rep739x5:010.04_125 reference_value: 1.309 group: HCNO tags: "O-O,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.05 methanol ... furan 1.00 curve: 010.05 curve_name: methanol ... furan curve_x: 1.00 shortname: 010.05_1.00_methanol--furan geometry: NCIA_Rep739x5:010.05_100 reference_value: 2.153 group: HCNO tags: "O-O,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.05 methanol ... furan 1.05 curve: 010.05 curve_name: methanol ... furan curve_x: 1.05 shortname: 010.05_1.05_methanol--furan geometry: NCIA_Rep739x5:010.05_105 reference_value: 1.401 group: HCNO tags: "O-O,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.05 methanol ... furan 1.10 curve: 010.05 curve_name: methanol ... furan curve_x: 1.10 shortname: 010.05_1.10_methanol--furan geometry: NCIA_Rep739x5:010.05_110 reference_value: 0.956 group: HCNO tags: "O-O,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.05 methanol ... furan 1.15 curve: 010.05 curve_name: methanol ... furan curve_x: 1.15 shortname: 010.05_1.15_methanol--furan geometry: NCIA_Rep739x5:010.05_115 reference_value: 0.693 group: HCNO tags: "O-O,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.05 methanol ... furan 1.25 curve: 010.05 curve_name: methanol ... furan curve_x: 1.25 shortname: 010.05_1.25_methanol--furan geometry: NCIA_Rep739x5:010.05_125 reference_value: 0.444 group: HCNO tags: "O-O,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.06 methanol ... methanol 1.00 curve: 010.06 curve_name: methanol ... methanol curve_x: 1.00 shortname: 010.06_1.00_methanol--methanol geometry: NCIA_Rep739x5:010.06_100 reference_value: 2.318 group: HCNO tags: "O-O,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.06 methanol ... methanol 1.05 curve: 010.06 curve_name: methanol ... methanol curve_x: 1.05 shortname: 010.06_1.05_methanol--methanol geometry: NCIA_Rep739x5:010.06_105 reference_value: 1.945 group: HCNO tags: "O-O,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.06 methanol ... methanol 1.10 curve: 010.06 curve_name: methanol ... methanol curve_x: 1.10 shortname: 010.06_1.10_methanol--methanol geometry: NCIA_Rep739x5:010.06_110 reference_value: 1.680 group: HCNO tags: "O-O,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.06 methanol ... methanol 1.15 curve: 010.06 curve_name: methanol ... methanol curve_x: 1.15 shortname: 010.06_1.15_methanol--methanol geometry: NCIA_Rep739x5:010.06_115 reference_value: 1.481 group: HCNO tags: "O-O,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.06 methanol ... methanol 1.25 curve: 010.06 curve_name: methanol ... methanol curve_x: 1.25 shortname: 010.06_1.25_methanol--methanol geometry: NCIA_Rep739x5:010.06_125 reference_value: 1.193 group: HCNO tags: "O-O,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.07 water ... acetone 1.00 curve: 010.07 curve_name: water ... acetone curve_x: 1.00 shortname: 010.07_1.00_water--acetone geometry: NCIA_Rep739x5:010.07_100 reference_value: 2.154 group: HCNO tags: "O-O,scaling1.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 010.07 water ... acetone 1.05 curve: 010.07 curve_name: water ... acetone curve_x: 1.05 shortname: 010.07_1.05_water--acetone geometry: NCIA_Rep739x5:010.07_105 reference_value: 1.902 group: HCNO tags: "O-O,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 010.07 water ... acetone 1.10 curve: 010.07 curve_name: water ... acetone curve_x: 1.10 shortname: 010.07_1.10_water--acetone geometry: NCIA_Rep739x5:010.07_110 reference_value: 1.711 group: HCNO tags: "O-O,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 010.07 water ... acetone 1.15 curve: 010.07 curve_name: water ... acetone curve_x: 1.15 shortname: 010.07_1.15_water--acetone geometry: NCIA_Rep739x5:010.07_115 reference_value: 1.557 group: HCNO tags: "O-O,scaling1.15,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 010.07 water ... acetone 1.25 curve: 010.07 curve_name: water ... acetone curve_x: 1.25 shortname: 010.07_1.25_water--acetone geometry: NCIA_Rep739x5:010.07_125 reference_value: 1.310 group: HCNO tags: "O-O,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 010.08 water ... furan 1.00 curve: 010.08 curve_name: water ... furan curve_x: 1.00 shortname: 010.08_1.00_water--furan geometry: NCIA_Rep739x5:010.08_100 reference_value: 2.193 group: HCNO tags: "O-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 010.08 water ... furan 1.05 curve: 010.08 curve_name: water ... furan curve_x: 1.05 shortname: 010.08_1.05_water--furan geometry: NCIA_Rep739x5:010.08_105 reference_value: 1.485 group: HCNO tags: "O-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 010.08 water ... furan 1.10 curve: 010.08 curve_name: water ... furan curve_x: 1.10 shortname: 010.08_1.10_water--furan geometry: NCIA_Rep739x5:010.08_110 reference_value: 1.061 group: HCNO tags: "O-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 010.08 water ... furan 1.15 curve: 010.08 curve_name: water ... furan curve_x: 1.15 shortname: 010.08_1.15_water--furan geometry: NCIA_Rep739x5:010.08_115 reference_value: 0.805 group: HCNO tags: "O-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 010.08 water ... furan 1.25 curve: 010.08 curve_name: water ... furan curve_x: 1.25 shortname: 010.08_1.25_water--furan geometry: NCIA_Rep739x5:010.08_125 reference_value: 0.549 group: HCNO tags: "O-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 010.09 water ... methanol 1.00 curve: 010.09 curve_name: water ... methanol curve_x: 1.00 shortname: 010.09_1.00_water--methanol geometry: NCIA_Rep739x5:010.09_100 reference_value: 2.225 group: HCNO tags: "O-O,scaling1.00,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.09 water ... methanol 1.05 curve: 010.09 curve_name: water ... methanol curve_x: 1.05 shortname: 010.09_1.05_water--methanol geometry: NCIA_Rep739x5:010.09_105 reference_value: 1.894 group: HCNO tags: "O-O,scaling1.05,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.09 water ... methanol 1.10 curve: 010.09 curve_name: water ... methanol curve_x: 1.10 shortname: 010.09_1.10_water--methanol geometry: NCIA_Rep739x5:010.09_110 reference_value: 1.652 group: HCNO tags: "O-O,scaling1.10,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.09 water ... methanol 1.15 curve: 010.09 curve_name: water ... methanol curve_x: 1.15 shortname: 010.09_1.15_water--methanol geometry: NCIA_Rep739x5:010.09_115 reference_value: 1.465 group: HCNO tags: "O-O,scaling1.15,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.09 water ... methanol 1.25 curve: 010.09 curve_name: water ... methanol curve_x: 1.25 shortname: 010.09_1.25_water--methanol geometry: NCIA_Rep739x5:010.09_125 reference_value: 1.186 group: HCNO tags: "O-O,scaling1.25,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.10 water ... water 1.00 curve: 010.10 curve_name: water ... water curve_x: 1.00 shortname: 010.10_1.00_water--water geometry: NCIA_Rep739x5:010.10_100 reference_value: 2.129 group: HCNO tags: "O-O,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.10 water ... water 1.05 curve: 010.10 curve_name: water ... water curve_x: 1.05 shortname: 010.10_1.05_water--water geometry: NCIA_Rep739x5:010.10_105 reference_value: 1.833 group: HCNO tags: "O-O,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.10 water ... water 1.10 curve: 010.10 curve_name: water ... water curve_x: 1.10 shortname: 010.10_1.10_water--water geometry: NCIA_Rep739x5:010.10_110 reference_value: 1.610 group: HCNO tags: "O-O,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.10 water ... water 1.15 curve: 010.10 curve_name: water ... water curve_x: 1.15 shortname: 010.10_1.15_water--water geometry: NCIA_Rep739x5:010.10_115 reference_value: 1.434 group: HCNO tags: "O-O,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 010.10 water ... water 1.25 curve: 010.10 curve_name: water ... water curve_x: 1.25 shortname: 010.10_1.25_water--water geometry: NCIA_Rep739x5:010.10_125 reference_value: 1.165 group: HCNO tags: "O-O,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.01 borane(H) ... CH3PCH2 1.00 curve: 011.01 curve_name: borane(H) ... CH3PCH2 curve_x: 1.00 shortname: 011.01_1.00_borane_H--CH3PCH2 geometry: NCIA_Rep739x5:011.01_100 reference_value: 2.571 group: PS tags: "P-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.01 borane(H) ... CH3PCH2 1.05 curve: 011.01 curve_name: borane(H) ... CH3PCH2 curve_x: 1.05 shortname: 011.01_1.05_borane_H--CH3PCH2 geometry: NCIA_Rep739x5:011.01_105 reference_value: 1.526 group: PS tags: "P-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.01 borane(H) ... CH3PCH2 1.10 curve: 011.01 curve_name: borane(H) ... CH3PCH2 curve_x: 1.10 shortname: 011.01_1.10_borane_H--CH3PCH2 geometry: NCIA_Rep739x5:011.01_110 reference_value: 0.839 group: PS tags: "P-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.01 borane(H) ... CH3PCH2 1.15 curve: 011.01 curve_name: borane(H) ... CH3PCH2 curve_x: 1.15 shortname: 011.01_1.15_borane_H--CH3PCH2 geometry: NCIA_Rep739x5:011.01_115 reference_value: 0.401 group: PS tags: "P-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.01 borane(H) ... CH3PCH2 1.25 curve: 011.01 curve_name: borane(H) ... CH3PCH2 curve_x: 1.25 shortname: 011.01_1.25_borane_H--CH3PCH2 geometry: NCIA_Rep739x5:011.01_125 reference_value: -0.033 group: PS tags: "P-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.02 dihydrogen ... CH3PCH2 1.00 curve: 011.02 curve_name: dihydrogen ... CH3PCH2 curve_x: 1.00 shortname: 011.02_1.00_dihydrogen--CH3PCH2 geometry: NCIA_Rep739x5:011.02_100 reference_value: 2.792 group: PS tags: "P-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.02 dihydrogen ... CH3PCH2 1.05 curve: 011.02 curve_name: dihydrogen ... CH3PCH2 curve_x: 1.05 shortname: 011.02_1.05_dihydrogen--CH3PCH2 geometry: NCIA_Rep739x5:011.02_105 reference_value: 1.603 group: PS tags: "P-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.02 dihydrogen ... CH3PCH2 1.10 curve: 011.02 curve_name: dihydrogen ... CH3PCH2 curve_x: 1.10 shortname: 011.02_1.10_dihydrogen--CH3PCH2 geometry: NCIA_Rep739x5:011.02_110 reference_value: 0.813 group: PS tags: "P-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.02 dihydrogen ... CH3PCH2 1.15 curve: 011.02 curve_name: dihydrogen ... CH3PCH2 curve_x: 1.15 shortname: 011.02_1.15_dihydrogen--CH3PCH2 geometry: NCIA_Rep739x5:011.02_115 reference_value: 0.300 group: PS tags: "P-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.02 dihydrogen ... CH3PCH2 1.25 curve: 011.02 curve_name: dihydrogen ... CH3PCH2 curve_x: 1.25 shortname: 011.02_1.25_dihydrogen--CH3PCH2 geometry: NCIA_Rep739x5:011.02_125 reference_value: -0.211 group: PS tags: "P-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.03 ethyne(H) ... CH3PCH2 1.00 curve: 011.03 curve_name: ethyne(H) ... CH3PCH2 curve_x: 1.00 shortname: 011.03_1.00_ethyne_H--CH3PCH2 geometry: NCIA_Rep739x5:011.03_100 reference_value: 3.061 group: PS tags: "P-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.03 ethyne(H) ... CH3PCH2 1.05 curve: 011.03 curve_name: ethyne(H) ... CH3PCH2 curve_x: 1.05 shortname: 011.03_1.05_ethyne_H--CH3PCH2 geometry: NCIA_Rep739x5:011.03_105 reference_value: 1.224 group: PS tags: "P-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.03 ethyne(H) ... CH3PCH2 1.10 curve: 011.03 curve_name: ethyne(H) ... CH3PCH2 curve_x: 1.10 shortname: 011.03_1.10_ethyne_H--CH3PCH2 geometry: NCIA_Rep739x5:011.03_110 reference_value: 0.005 group: PS tags: "P-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.03 ethyne(H) ... CH3PCH2 1.15 curve: 011.03 curve_name: ethyne(H) ... CH3PCH2 curve_x: 1.15 shortname: 011.03_1.15_ethyne_H--CH3PCH2 geometry: NCIA_Rep739x5:011.03_115 reference_value: -0.773 group: PS tags: "P-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.03 ethyne(H) ... CH3PCH2 1.25 curve: 011.03 curve_name: ethyne(H) ... CH3PCH2 curve_x: 1.25 shortname: 011.03_1.25_ethyne_H--CH3PCH2 geometry: NCIA_Rep739x5:011.03_125 reference_value: -1.496 group: PS tags: "P-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.04 hydrogen fluoride ... CH3PCH2 1.00 curve: 011.04 curve_name: hydrogen fluoride ... CH3PCH2 curve_x: 1.00 shortname: 011.04_1.00_hydrogen_fluoride--CH3PCH2 geometry: NCIA_Rep739x5:011.04_100 reference_value: 4.006 group: PS tags: "P-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.04 hydrogen fluoride ... CH3PCH2 1.05 curve: 011.04 curve_name: hydrogen fluoride ... CH3PCH2 curve_x: 1.05 shortname: 011.04_1.05_hydrogen_fluoride--CH3PCH2 geometry: NCIA_Rep739x5:011.04_105 reference_value: 0.578 group: PS tags: "P-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.04 hydrogen fluoride ... CH3PCH2 1.10 curve: 011.04 curve_name: hydrogen fluoride ... CH3PCH2 curve_x: 1.10 shortname: 011.04_1.10_hydrogen_fluoride--CH3PCH2 geometry: NCIA_Rep739x5:011.04_110 reference_value: -1.765 group: PS tags: "P-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.04 hydrogen fluoride ... CH3PCH2 1.15 curve: 011.04 curve_name: hydrogen fluoride ... CH3PCH2 curve_x: 1.15 shortname: 011.04_1.15_hydrogen_fluoride--CH3PCH2 geometry: NCIA_Rep739x5:011.04_115 reference_value: -3.305 group: PS tags: "P-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.04 hydrogen fluoride ... CH3PCH2 1.25 curve: 011.04 curve_name: hydrogen fluoride ... CH3PCH2 curve_x: 1.25 shortname: 011.04_1.25_hydrogen_fluoride--CH3PCH2 geometry: NCIA_Rep739x5:011.04_125 reference_value: -4.799 group: PS tags: "P-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.05 methane(H) ... CH3PCH2 1.00 curve: 011.05 curve_name: methane(H) ... CH3PCH2 curve_x: 1.00 shortname: 011.05_1.00_methane_H--CH3PCH2 geometry: NCIA_Rep739x5:011.05_100 reference_value: 2.813 group: PS tags: "P-H,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.05 methane(H) ... CH3PCH2 1.05 curve: 011.05 curve_name: methane(H) ... CH3PCH2 curve_x: 1.05 shortname: 011.05_1.05_methane_H--CH3PCH2 geometry: NCIA_Rep739x5:011.05_105 reference_value: 1.533 group: PS tags: "P-H,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.05 methane(H) ... CH3PCH2 1.10 curve: 011.05 curve_name: methane(H) ... CH3PCH2 curve_x: 1.10 shortname: 011.05_1.10_methane_H--CH3PCH2 geometry: NCIA_Rep739x5:011.05_110 reference_value: 0.690 group: PS tags: "P-H,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.05 methane(H) ... CH3PCH2 1.15 curve: 011.05 curve_name: methane(H) ... CH3PCH2 curve_x: 1.15 shortname: 011.05_1.15_methane_H--CH3PCH2 geometry: NCIA_Rep739x5:011.05_115 reference_value: 0.151 group: PS tags: "P-H,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.05 methane(H) ... CH3PCH2 1.25 curve: 011.05 curve_name: methane(H) ... CH3PCH2 curve_x: 1.25 shortname: 011.05_1.25_methane_H--CH3PCH2 geometry: NCIA_Rep739x5:011.05_125 reference_value: -0.370 group: PS tags: "P-H,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.06 phosphine ... borane(H) 1.00 curve: 011.06 curve_name: phosphine ... borane(H) curve_x: 1.00 shortname: 011.06_1.00_phosphine--borane_H geometry: NCIA_Rep739x5:011.06_100 reference_value: 2.469 group: PS tags: "P-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 011.06 phosphine ... borane(H) 1.05 curve: 011.06 curve_name: phosphine ... borane(H) curve_x: 1.05 shortname: 011.06_1.05_phosphine--borane_H geometry: NCIA_Rep739x5:011.06_105 reference_value: 1.475 group: PS tags: "P-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 011.06 phosphine ... borane(H) 1.10 curve: 011.06 curve_name: phosphine ... borane(H) curve_x: 1.10 shortname: 011.06_1.10_phosphine--borane_H geometry: NCIA_Rep739x5:011.06_110 reference_value: 0.824 group: PS tags: "P-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 011.06 phosphine ... borane(H) 1.15 curve: 011.06 curve_name: phosphine ... borane(H) curve_x: 1.15 shortname: 011.06_1.15_phosphine--borane_H geometry: NCIA_Rep739x5:011.06_115 reference_value: 0.409 group: PS tags: "P-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 011.06 phosphine ... borane(H) 1.25 curve: 011.06 curve_name: phosphine ... borane(H) curve_x: 1.25 shortname: 011.06_1.25_phosphine--borane_H geometry: NCIA_Rep739x5:011.06_125 reference_value: -0.001 group: PS tags: "P-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 011.07 phosphine ... dihydrogen 1.00 curve: 011.07 curve_name: phosphine ... dihydrogen curve_x: 1.00 shortname: 011.07_1.00_phosphine--dihydrogen geometry: NCIA_Rep739x5:011.07_100 reference_value: 2.678 group: PS tags: "P-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 011.07 phosphine ... dihydrogen 1.05 curve: 011.07 curve_name: phosphine ... dihydrogen curve_x: 1.05 shortname: 011.07_1.05_phosphine--dihydrogen geometry: NCIA_Rep739x5:011.07_105 reference_value: 1.544 group: PS tags: "P-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 011.07 phosphine ... dihydrogen 1.10 curve: 011.07 curve_name: phosphine ... dihydrogen curve_x: 1.10 shortname: 011.07_1.10_phosphine--dihydrogen geometry: NCIA_Rep739x5:011.07_110 reference_value: 0.792 group: PS tags: "P-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 011.07 phosphine ... dihydrogen 1.15 curve: 011.07 curve_name: phosphine ... dihydrogen curve_x: 1.15 shortname: 011.07_1.15_phosphine--dihydrogen geometry: NCIA_Rep739x5:011.07_115 reference_value: 0.308 group: PS tags: "P-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 011.07 phosphine ... dihydrogen 1.25 curve: 011.07 curve_name: phosphine ... dihydrogen curve_x: 1.25 shortname: 011.07_1.25_phosphine--dihydrogen geometry: NCIA_Rep739x5:011.07_125 reference_value: -0.173 group: PS tags: "P-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 011.08 phosphine ... ethyne(H) 1.00 curve: 011.08 curve_name: phosphine ... ethyne(H) curve_x: 1.00 shortname: 011.08_1.00_phosphine--ethyne_H geometry: NCIA_Rep739x5:011.08_100 reference_value: 2.899 group: PS tags: "P-H,scaling1.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 011.08 phosphine ... ethyne(H) 1.05 curve: 011.08 curve_name: phosphine ... ethyne(H) curve_x: 1.05 shortname: 011.08_1.05_phosphine--ethyne_H geometry: NCIA_Rep739x5:011.08_105 reference_value: 1.182 group: PS tags: "P-H,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 011.08 phosphine ... ethyne(H) 1.10 curve: 011.08 curve_name: phosphine ... ethyne(H) curve_x: 1.10 shortname: 011.08_1.10_phosphine--ethyne_H geometry: NCIA_Rep739x5:011.08_110 reference_value: 0.054 group: PS tags: "P-H,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 011.08 phosphine ... ethyne(H) 1.15 curve: 011.08 curve_name: phosphine ... ethyne(H) curve_x: 1.15 shortname: 011.08_1.15_phosphine--ethyne_H geometry: NCIA_Rep739x5:011.08_115 reference_value: -0.658 group: PS tags: "P-H,scaling1.15,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 011.08 phosphine ... ethyne(H) 1.25 curve: 011.08 curve_name: phosphine ... ethyne(H) curve_x: 1.25 shortname: 011.08_1.25_phosphine--ethyne_H geometry: NCIA_Rep739x5:011.08_125 reference_value: -1.308 group: PS tags: "P-H,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 011.09 phosphine ... hydrogen fluoride 1.00 curve: 011.09 curve_name: phosphine ... hydrogen fluoride curve_x: 1.00 shortname: 011.09_1.00_phosphine--hydrogen_fluoride geometry: NCIA_Rep739x5:011.09_100 reference_value: 3.883 group: PS tags: "P-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 011.09 phosphine ... hydrogen fluoride 1.05 curve: 011.09 curve_name: phosphine ... hydrogen fluoride curve_x: 1.05 shortname: 011.09_1.05_phosphine--hydrogen_fluoride geometry: NCIA_Rep739x5:011.09_105 reference_value: 0.615 group: PS tags: "P-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 011.09 phosphine ... hydrogen fluoride 1.10 curve: 011.09 curve_name: phosphine ... hydrogen fluoride curve_x: 1.10 shortname: 011.09_1.10_phosphine--hydrogen_fluoride geometry: NCIA_Rep739x5:011.09_110 reference_value: -1.603 group: PS tags: "P-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 011.09 phosphine ... hydrogen fluoride 1.15 curve: 011.09 curve_name: phosphine ... hydrogen fluoride curve_x: 1.15 shortname: 011.09_1.15_phosphine--hydrogen_fluoride geometry: NCIA_Rep739x5:011.09_115 reference_value: -3.045 group: PS tags: "P-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 011.09 phosphine ... hydrogen fluoride 1.25 curve: 011.09 curve_name: phosphine ... hydrogen fluoride curve_x: 1.25 shortname: 011.09_1.25_phosphine--hydrogen_fluoride geometry: NCIA_Rep739x5:011.09_125 reference_value: -4.419 group: PS tags: "P-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 011.10 phosphine ... methane(H) 1.00 curve: 011.10 curve_name: phosphine ... methane(H) curve_x: 1.00 shortname: 011.10_1.00_phosphine--methane_H geometry: NCIA_Rep739x5:011.10_100 reference_value: 2.622 group: PS tags: "P-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 011.10 phosphine ... methane(H) 1.05 curve: 011.10 curve_name: phosphine ... methane(H) curve_x: 1.05 shortname: 011.10_1.05_phosphine--methane_H geometry: NCIA_Rep739x5:011.10_105 reference_value: 1.433 group: PS tags: "P-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 011.10 phosphine ... methane(H) 1.10 curve: 011.10 curve_name: phosphine ... methane(H) curve_x: 1.10 shortname: 011.10_1.10_phosphine--methane_H geometry: NCIA_Rep739x5:011.10_110 reference_value: 0.654 group: PS tags: "P-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 011.10 phosphine ... methane(H) 1.15 curve: 011.10 curve_name: phosphine ... methane(H) curve_x: 1.15 shortname: 011.10_1.15_phosphine--methane_H geometry: NCIA_Rep739x5:011.10_115 reference_value: 0.160 group: PS tags: "P-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 011.10 phosphine ... methane(H) 1.25 curve: 011.10 curve_name: phosphine ... methane(H) curve_x: 1.25 shortname: 011.10_1.25_phosphine--methane_H geometry: NCIA_Rep739x5:011.10_125 reference_value: -0.312 group: PS tags: "P-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 011.11 trimethylphosphine ... borane(H) 1.00 curve: 011.11 curve_name: trimethylphosphine ... borane(H) curve_x: 1.00 shortname: 011.11_1.00_trimethylphosphine--borane_H geometry: NCIA_Rep739x5:011.11_100 reference_value: 2.636 group: PS tags: "P-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 011.11 trimethylphosphine ... borane(H) 1.05 curve: 011.11 curve_name: trimethylphosphine ... borane(H) curve_x: 1.05 shortname: 011.11_1.05_trimethylphosphine--borane_H geometry: NCIA_Rep739x5:011.11_105 reference_value: 1.588 group: PS tags: "P-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 011.11 trimethylphosphine ... borane(H) 1.10 curve: 011.11 curve_name: trimethylphosphine ... borane(H) curve_x: 1.10 shortname: 011.11_1.10_trimethylphosphine--borane_H geometry: NCIA_Rep739x5:011.11_110 reference_value: 0.896 group: PS tags: "P-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 011.11 trimethylphosphine ... borane(H) 1.15 curve: 011.11 curve_name: trimethylphosphine ... borane(H) curve_x: 1.15 shortname: 011.11_1.15_trimethylphosphine--borane_H geometry: NCIA_Rep739x5:011.11_115 reference_value: 0.451 group: PS tags: "P-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 011.11 trimethylphosphine ... borane(H) 1.25 curve: 011.11 curve_name: trimethylphosphine ... borane(H) curve_x: 1.25 shortname: 011.11_1.25_trimethylphosphine--borane_H geometry: NCIA_Rep739x5:011.11_125 reference_value: 0.003 group: PS tags: "P-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 011.12 trimethylphosphine ... dihydrogen 1.00 curve: 011.12 curve_name: trimethylphosphine ... dihydrogen curve_x: 1.00 shortname: 011.12_1.00_trimethylphosphine--dihydrogen geometry: NCIA_Rep739x5:011.12_100 reference_value: 3.061 group: PS tags: "P-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 011.12 trimethylphosphine ... dihydrogen 1.05 curve: 011.12 curve_name: trimethylphosphine ... dihydrogen curve_x: 1.05 shortname: 011.12_1.05_trimethylphosphine--dihydrogen geometry: NCIA_Rep739x5:011.12_105 reference_value: 1.733 group: PS tags: "P-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 011.12 trimethylphosphine ... dihydrogen 1.10 curve: 011.12 curve_name: trimethylphosphine ... dihydrogen curve_x: 1.10 shortname: 011.12_1.10_trimethylphosphine--dihydrogen geometry: NCIA_Rep739x5:011.12_110 reference_value: 0.840 group: PS tags: "P-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 011.12 trimethylphosphine ... dihydrogen 1.15 curve: 011.12 curve_name: trimethylphosphine ... dihydrogen curve_x: 1.15 shortname: 011.12_1.15_trimethylphosphine--dihydrogen geometry: NCIA_Rep739x5:011.12_115 reference_value: 0.255 group: PS tags: "P-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 011.12 trimethylphosphine ... dihydrogen 1.25 curve: 011.12 curve_name: trimethylphosphine ... dihydrogen curve_x: 1.25 shortname: 011.12_1.25_trimethylphosphine--dihydrogen geometry: NCIA_Rep739x5:011.12_125 reference_value: -0.340 group: PS tags: "P-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 011.13 trimethylphosphine ... ethyne(H) 1.00 curve: 011.13 curve_name: trimethylphosphine ... ethyne(H) curve_x: 1.00 shortname: 011.13_1.00_trimethylphosphine--ethyne_H geometry: NCIA_Rep739x5:011.13_100 reference_value: 3.383 group: PS tags: "P-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 011.13 trimethylphosphine ... ethyne(H) 1.05 curve: 011.13 curve_name: trimethylphosphine ... ethyne(H) curve_x: 1.05 shortname: 011.13_1.05_trimethylphosphine--ethyne_H geometry: NCIA_Rep739x5:011.13_105 reference_value: 1.116 group: PS tags: "P-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 011.13 trimethylphosphine ... ethyne(H) 1.10 curve: 011.13 curve_name: trimethylphosphine ... ethyne(H) curve_x: 1.10 shortname: 011.13_1.10_trimethylphosphine--ethyne_H geometry: NCIA_Rep739x5:011.13_110 reference_value: -0.412 group: PS tags: "P-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 011.13 trimethylphosphine ... ethyne(H) 1.15 curve: 011.13 curve_name: trimethylphosphine ... ethyne(H) curve_x: 1.15 shortname: 011.13_1.15_trimethylphosphine--ethyne_H geometry: NCIA_Rep739x5:011.13_115 reference_value: -1.405 group: PS tags: "P-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 011.13 trimethylphosphine ... ethyne(H) 1.25 curve: 011.13 curve_name: trimethylphosphine ... ethyne(H) curve_x: 1.25 shortname: 011.13_1.25_trimethylphosphine--ethyne_H geometry: NCIA_Rep739x5:011.13_125 reference_value: -2.355 group: PS tags: "P-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 011.14 trimethylphosphine ... hydrogen fluoride 1.00 curve: 011.14 curve_name: trimethylphosphine ... hydrogen fluoride curve_x: 1.00 shortname: 011.14_1.00_trimethylphosphine--hydrogen_fluoride geometry: NCIA_Rep739x5:011.14_100 reference_value: 5.140 group: PS tags: "P-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.14 trimethylphosphine ... hydrogen fluoride 1.05 curve: 011.14 curve_name: trimethylphosphine ... hydrogen fluoride curve_x: 1.05 shortname: 011.14_1.05_trimethylphosphine--hydrogen_fluoride geometry: NCIA_Rep739x5:011.14_105 reference_value: 0.327 group: PS tags: "P-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.14 trimethylphosphine ... hydrogen fluoride 1.10 curve: 011.14 curve_name: trimethylphosphine ... hydrogen fluoride curve_x: 1.10 shortname: 011.14_1.10_trimethylphosphine--hydrogen_fluoride geometry: NCIA_Rep739x5:011.14_110 reference_value: -3.044 group: PS tags: "P-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.14 trimethylphosphine ... hydrogen fluoride 1.15 curve: 011.14 curve_name: trimethylphosphine ... hydrogen fluoride curve_x: 1.15 shortname: 011.14_1.15_trimethylphosphine--hydrogen_fluoride geometry: NCIA_Rep739x5:011.14_115 reference_value: -5.338 group: PS tags: "P-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.14 trimethylphosphine ... hydrogen fluoride 1.25 curve: 011.14 curve_name: trimethylphosphine ... hydrogen fluoride curve_x: 1.25 shortname: 011.14_1.25_trimethylphosphine--hydrogen_fluoride geometry: NCIA_Rep739x5:011.14_125 reference_value: -7.731 group: PS tags: "P-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 011.15 trimethylphosphine ... methane(H) 1.00 curve: 011.15 curve_name: trimethylphosphine ... methane(H) curve_x: 1.00 shortname: 011.15_1.00_trimethylphosphine--methane_H geometry: NCIA_Rep739x5:011.15_100 reference_value: 2.941 group: PS tags: "P-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 011.15 trimethylphosphine ... methane(H) 1.05 curve: 011.15 curve_name: trimethylphosphine ... methane(H) curve_x: 1.05 shortname: 011.15_1.05_trimethylphosphine--methane_H geometry: NCIA_Rep739x5:011.15_105 reference_value: 1.554 group: PS tags: "P-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 011.15 trimethylphosphine ... methane(H) 1.10 curve: 011.15 curve_name: trimethylphosphine ... methane(H) curve_x: 1.10 shortname: 011.15_1.10_trimethylphosphine--methane_H geometry: NCIA_Rep739x5:011.15_110 reference_value: 0.632 group: PS tags: "P-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 011.15 trimethylphosphine ... methane(H) 1.15 curve: 011.15 curve_name: trimethylphosphine ... methane(H) curve_x: 1.15 shortname: 011.15_1.15_trimethylphosphine--methane_H geometry: NCIA_Rep739x5:011.15_115 reference_value: 0.040 group: PS tags: "P-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 011.15 trimethylphosphine ... methane(H) 1.25 curve: 011.15 curve_name: trimethylphosphine ... methane(H) curve_x: 1.25 shortname: 011.15_1.25_trimethylphosphine--methane_H geometry: NCIA_Rep739x5:011.15_125 reference_value: -0.534 group: PS tags: "P-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 012.01 benzene ... CH3PCH2 1.00 curve: 012.01 curve_name: benzene ... CH3PCH2 curve_x: 1.00 shortname: 012.01_1.00_benzene--CH3PCH2 geometry: NCIA_Rep739x5:012.01_100 reference_value: 2.962 group: PS tags: "P-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 012.01 benzene ... CH3PCH2 1.05 curve: 012.01 curve_name: benzene ... CH3PCH2 curve_x: 1.05 shortname: 012.01_1.05_benzene--CH3PCH2 geometry: NCIA_Rep739x5:012.01_105 reference_value: 1.257 group: PS tags: "P-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 012.01 benzene ... CH3PCH2 1.10 curve: 012.01 curve_name: benzene ... CH3PCH2 curve_x: 1.10 shortname: 012.01_1.10_benzene--CH3PCH2 geometry: NCIA_Rep739x5:012.01_110 reference_value: 0.262 group: PS tags: "P-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 012.01 benzene ... CH3PCH2 1.15 curve: 012.01 curve_name: benzene ... CH3PCH2 curve_x: 1.15 shortname: 012.01_1.15_benzene--CH3PCH2 geometry: NCIA_Rep739x5:012.01_115 reference_value: -0.274 group: PS tags: "P-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 012.01 benzene ... CH3PCH2 1.25 curve: 012.01 curve_name: benzene ... CH3PCH2 curve_x: 1.25 shortname: 012.01_1.25_benzene--CH3PCH2 geometry: NCIA_Rep739x5:012.01_125 reference_value: -0.616 group: PS tags: "P-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 012.02 ethene ... CH3PCH2 1.00 curve: 012.02 curve_name: ethene ... CH3PCH2 curve_x: 1.00 shortname: 012.02_1.00_ethene--CH3PCH2 geometry: NCIA_Rep739x5:012.02_100 reference_value: 2.653 group: PS tags: "P-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 012.02 ethene ... CH3PCH2 1.05 curve: 012.02 curve_name: ethene ... CH3PCH2 curve_x: 1.05 shortname: 012.02_1.05_ethene--CH3PCH2 geometry: NCIA_Rep739x5:012.02_105 reference_value: 1.503 group: PS tags: "P-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 012.02 ethene ... CH3PCH2 1.10 curve: 012.02 curve_name: ethene ... CH3PCH2 curve_x: 1.10 shortname: 012.02_1.10_ethene--CH3PCH2 geometry: NCIA_Rep739x5:012.02_110 reference_value: 0.800 group: PS tags: "P-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 012.02 ethene ... CH3PCH2 1.15 curve: 012.02 curve_name: ethene ... CH3PCH2 curve_x: 1.15 shortname: 012.02_1.15_ethene--CH3PCH2 geometry: NCIA_Rep739x5:012.02_115 reference_value: 0.385 group: PS tags: "P-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 012.02 ethene ... CH3PCH2 1.25 curve: 012.02 curve_name: ethene ... CH3PCH2 curve_x: 1.25 shortname: 012.02_1.25_ethene--CH3PCH2 geometry: NCIA_Rep739x5:012.02_125 reference_value: 0.028 group: PS tags: "P-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 012.03 ethyne(C) ... CH3PCH2 1.00 curve: 012.03 curve_name: ethyne(C) ... CH3PCH2 curve_x: 1.00 shortname: 012.03_1.00_ethyne_C--CH3PCH2 geometry: NCIA_Rep739x5:012.03_100 reference_value: 2.579 group: PS tags: "P-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 012.03 ethyne(C) ... CH3PCH2 1.05 curve: 012.03 curve_name: ethyne(C) ... CH3PCH2 curve_x: 1.05 shortname: 012.03_1.05_ethyne_C--CH3PCH2 geometry: NCIA_Rep739x5:012.03_105 reference_value: 1.496 group: PS tags: "P-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 012.03 ethyne(C) ... CH3PCH2 1.10 curve: 012.03 curve_name: ethyne(C) ... CH3PCH2 curve_x: 1.10 shortname: 012.03_1.10_ethyne_C--CH3PCH2 geometry: NCIA_Rep739x5:012.03_110 reference_value: 0.841 group: PS tags: "P-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 012.03 ethyne(C) ... CH3PCH2 1.15 curve: 012.03 curve_name: ethyne(C) ... CH3PCH2 curve_x: 1.15 shortname: 012.03_1.15_ethyne_C--CH3PCH2 geometry: NCIA_Rep739x5:012.03_115 reference_value: 0.458 group: PS tags: "P-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 012.03 ethyne(C) ... CH3PCH2 1.25 curve: 012.03 curve_name: ethyne(C) ... CH3PCH2 curve_x: 1.25 shortname: 012.03_1.25_ethyne_C--CH3PCH2 geometry: NCIA_Rep739x5:012.03_125 reference_value: 0.126 group: PS tags: "P-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 012.04 methane(C) ... CH3PCH2 1.00 curve: 012.04 curve_name: methane(C) ... CH3PCH2 curve_x: 1.00 shortname: 012.04_1.00_methane_C--CH3PCH2 geometry: NCIA_Rep739x5:012.04_100 reference_value: 2.339 group: PS tags: "P-C,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 012.04 methane(C) ... CH3PCH2 1.05 curve: 012.04 curve_name: methane(C) ... CH3PCH2 curve_x: 1.05 shortname: 012.04_1.05_methane_C--CH3PCH2 geometry: NCIA_Rep739x5:012.04_105 reference_value: 1.122 group: PS tags: "P-C,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 012.04 methane(C) ... CH3PCH2 1.10 curve: 012.04 curve_name: methane(C) ... CH3PCH2 curve_x: 1.10 shortname: 012.04_1.10_methane_C--CH3PCH2 geometry: NCIA_Rep739x5:012.04_110 reference_value: 0.394 group: PS tags: "P-C,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 012.04 methane(C) ... CH3PCH2 1.15 curve: 012.04 curve_name: methane(C) ... CH3PCH2 curve_x: 1.15 shortname: 012.04_1.15_methane_C--CH3PCH2 geometry: NCIA_Rep739x5:012.04_115 reference_value: -0.020 group: PS tags: "P-C,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 012.04 methane(C) ... CH3PCH2 1.25 curve: 012.04 curve_name: methane(C) ... CH3PCH2 curve_x: 1.25 shortname: 012.04_1.25_methane_C--CH3PCH2 geometry: NCIA_Rep739x5:012.04_125 reference_value: -0.339 group: PS tags: "P-C,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 012.05 phosphine ... benzene 1.00 curve: 012.05 curve_name: phosphine ... benzene curve_x: 1.00 shortname: 012.05_1.00_phosphine--benzene geometry: NCIA_Rep739x5:012.05_100 reference_value: 2.717 group: PS tags: "P-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 012.05 phosphine ... benzene 1.05 curve: 012.05 curve_name: phosphine ... benzene curve_x: 1.05 shortname: 012.05_1.05_phosphine--benzene geometry: NCIA_Rep739x5:012.05_105 reference_value: 1.175 group: PS tags: "P-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 012.05 phosphine ... benzene 1.10 curve: 012.05 curve_name: phosphine ... benzene curve_x: 1.10 shortname: 012.05_1.10_phosphine--benzene geometry: NCIA_Rep739x5:012.05_110 reference_value: 0.277 group: PS tags: "P-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 012.05 phosphine ... benzene 1.15 curve: 012.05 curve_name: phosphine ... benzene curve_x: 1.15 shortname: 012.05_1.15_phosphine--benzene geometry: NCIA_Rep739x5:012.05_115 reference_value: -0.207 group: PS tags: "P-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 012.05 phosphine ... benzene 1.25 curve: 012.05 curve_name: phosphine ... benzene curve_x: 1.25 shortname: 012.05_1.25_phosphine--benzene geometry: NCIA_Rep739x5:012.05_125 reference_value: -0.517 group: PS tags: "P-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 012.06 phosphine ... ethene 1.00 curve: 012.06 curve_name: phosphine ... ethene curve_x: 1.00 shortname: 012.06_1.00_phosphine--ethene geometry: NCIA_Rep739x5:012.06_100 reference_value: 2.526 group: PS tags: "P-C,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 012.06 phosphine ... ethene 1.05 curve: 012.06 curve_name: phosphine ... ethene curve_x: 1.05 shortname: 012.06_1.05_phosphine--ethene geometry: NCIA_Rep739x5:012.06_105 reference_value: 1.435 group: PS tags: "P-C,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 012.06 phosphine ... ethene 1.10 curve: 012.06 curve_name: phosphine ... ethene curve_x: 1.10 shortname: 012.06_1.10_phosphine--ethene geometry: NCIA_Rep739x5:012.06_110 reference_value: 0.773 group: PS tags: "P-C,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 012.06 phosphine ... ethene 1.15 curve: 012.06 curve_name: phosphine ... ethene curve_x: 1.15 shortname: 012.06_1.15_phosphine--ethene geometry: NCIA_Rep739x5:012.06_115 reference_value: 0.385 group: PS tags: "P-C,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 012.06 phosphine ... ethene 1.25 curve: 012.06 curve_name: phosphine ... ethene curve_x: 1.25 shortname: 012.06_1.25_phosphine--ethene geometry: NCIA_Rep739x5:012.06_125 reference_value: 0.050 group: PS tags: "P-C,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 012.07 phosphine ... ethyne(C) 1.00 curve: 012.07 curve_name: phosphine ... ethyne(C) curve_x: 1.00 shortname: 012.07_1.00_phosphine--ethyne_C geometry: NCIA_Rep739x5:012.07_100 reference_value: 2.423 group: PS tags: "P-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 012.07 phosphine ... ethyne(C) 1.05 curve: 012.07 curve_name: phosphine ... ethyne(C) curve_x: 1.05 shortname: 012.07_1.05_phosphine--ethyne_C geometry: NCIA_Rep739x5:012.07_105 reference_value: 1.366 group: PS tags: "P-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 012.07 phosphine ... ethyne(C) 1.10 curve: 012.07 curve_name: phosphine ... ethyne(C) curve_x: 1.10 shortname: 012.07_1.10_phosphine--ethyne_C geometry: NCIA_Rep739x5:012.07_110 reference_value: 0.734 group: PS tags: "P-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 012.07 phosphine ... ethyne(C) 1.15 curve: 012.07 curve_name: phosphine ... ethyne(C) curve_x: 1.15 shortname: 012.07_1.15_phosphine--ethyne_C geometry: NCIA_Rep739x5:012.07_115 reference_value: 0.370 group: PS tags: "P-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 012.07 phosphine ... ethyne(C) 1.25 curve: 012.07 curve_name: phosphine ... ethyne(C) curve_x: 1.25 shortname: 012.07_1.25_phosphine--ethyne_C geometry: NCIA_Rep739x5:012.07_125 reference_value: 0.062 group: PS tags: "P-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 012.08 phosphine ... methane(C) 1.00 curve: 012.08 curve_name: phosphine ... methane(C) curve_x: 1.00 shortname: 012.08_1.00_phosphine--methane_C geometry: NCIA_Rep739x5:012.08_100 reference_value: 2.173 group: PS tags: "P-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 012.08 phosphine ... methane(C) 1.05 curve: 012.08 curve_name: phosphine ... methane(C) curve_x: 1.05 shortname: 012.08_1.05_phosphine--methane_C geometry: NCIA_Rep739x5:012.08_105 reference_value: 1.049 group: PS tags: "P-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 012.08 phosphine ... methane(C) 1.10 curve: 012.08 curve_name: phosphine ... methane(C) curve_x: 1.10 shortname: 012.08_1.10_phosphine--methane_C geometry: NCIA_Rep739x5:012.08_110 reference_value: 0.384 group: PS tags: "P-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 012.08 phosphine ... methane(C) 1.15 curve: 012.08 curve_name: phosphine ... methane(C) curve_x: 1.15 shortname: 012.08_1.15_phosphine--methane_C geometry: NCIA_Rep739x5:012.08_115 reference_value: 0.008 group: PS tags: "P-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 012.08 phosphine ... methane(C) 1.25 curve: 012.08 curve_name: phosphine ... methane(C) curve_x: 1.25 shortname: 012.08_1.25_phosphine--methane_C geometry: NCIA_Rep739x5:012.08_125 reference_value: -0.279 group: PS tags: "P-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 012.09 trimethylphosphine ... benzene 1.00 curve: 012.09 curve_name: trimethylphosphine ... benzene curve_x: 1.00 shortname: 012.09_1.00_trimethylphosphine--benzene geometry: NCIA_Rep739x5:012.09_100 reference_value: 3.116 group: PS tags: "P-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 012.09 trimethylphosphine ... benzene 1.05 curve: 012.09 curve_name: trimethylphosphine ... benzene curve_x: 1.05 shortname: 012.09_1.05_trimethylphosphine--benzene geometry: NCIA_Rep739x5:012.09_105 reference_value: 1.413 group: PS tags: "P-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 012.09 trimethylphosphine ... benzene 1.10 curve: 012.09 curve_name: trimethylphosphine ... benzene curve_x: 1.10 shortname: 012.09_1.10_trimethylphosphine--benzene geometry: NCIA_Rep739x5:012.09_110 reference_value: 0.407 group: PS tags: "P-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 012.09 trimethylphosphine ... benzene 1.15 curve: 012.09 curve_name: trimethylphosphine ... benzene curve_x: 1.15 shortname: 012.09_1.15_trimethylphosphine--benzene geometry: NCIA_Rep739x5:012.09_115 reference_value: -0.146 group: PS tags: "P-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 012.09 trimethylphosphine ... benzene 1.25 curve: 012.09 curve_name: trimethylphosphine ... benzene curve_x: 1.25 shortname: 012.09_1.25_trimethylphosphine--benzene geometry: NCIA_Rep739x5:012.09_125 reference_value: -0.514 group: PS tags: "P-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 012.10 trimethylphosphine ... ethene 1.00 curve: 012.10 curve_name: trimethylphosphine ... ethene curve_x: 1.00 shortname: 012.10_1.00_trimethylphosphine--ethene geometry: NCIA_Rep739x5:012.10_100 reference_value: 2.692 group: PS tags: "P-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 012.10 trimethylphosphine ... ethene 1.05 curve: 012.10 curve_name: trimethylphosphine ... ethene curve_x: 1.05 shortname: 012.10_1.05_trimethylphosphine--ethene geometry: NCIA_Rep739x5:012.10_105 reference_value: 1.628 group: PS tags: "P-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 012.10 trimethylphosphine ... ethene 1.10 curve: 012.10 curve_name: trimethylphosphine ... ethene curve_x: 1.10 shortname: 012.10_1.10_trimethylphosphine--ethene geometry: NCIA_Rep739x5:012.10_110 reference_value: 0.971 group: PS tags: "P-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 012.10 trimethylphosphine ... ethene 1.15 curve: 012.10 curve_name: trimethylphosphine ... ethene curve_x: 1.15 shortname: 012.10_1.15_trimethylphosphine--ethene geometry: NCIA_Rep739x5:012.10_115 reference_value: 0.574 group: PS tags: "P-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 012.10 trimethylphosphine ... ethene 1.25 curve: 012.10 curve_name: trimethylphosphine ... ethene curve_x: 1.25 shortname: 012.10_1.25_trimethylphosphine--ethene geometry: NCIA_Rep739x5:012.10_125 reference_value: 0.211 group: PS tags: "P-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 012.11 trimethylphosphine ... ethyne(C) 1.00 curve: 012.11 curve_name: trimethylphosphine ... ethyne(C) curve_x: 1.00 shortname: 012.11_1.00_trimethylphosphine--ethyne_C geometry: NCIA_Rep739x5:012.11_100 reference_value: 2.586 group: PS tags: "P-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 012.11 trimethylphosphine ... ethyne(C) 1.05 curve: 012.11 curve_name: trimethylphosphine ... ethyne(C) curve_x: 1.05 shortname: 012.11_1.05_trimethylphosphine--ethyne_C geometry: NCIA_Rep739x5:012.11_105 reference_value: 1.566 group: PS tags: "P-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 012.11 trimethylphosphine ... ethyne(C) 1.10 curve: 012.11 curve_name: trimethylphosphine ... ethyne(C) curve_x: 1.10 shortname: 012.11_1.10_trimethylphosphine--ethyne_C geometry: NCIA_Rep739x5:012.11_110 reference_value: 0.945 group: PS tags: "P-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 012.11 trimethylphosphine ... ethyne(C) 1.15 curve: 012.11 curve_name: trimethylphosphine ... ethyne(C) curve_x: 1.15 shortname: 012.11_1.15_trimethylphosphine--ethyne_C geometry: NCIA_Rep739x5:012.11_115 reference_value: 0.575 group: PS tags: "P-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 012.11 trimethylphosphine ... ethyne(C) 1.25 curve: 012.11 curve_name: trimethylphosphine ... ethyne(C) curve_x: 1.25 shortname: 012.11_1.25_trimethylphosphine--ethyne_C geometry: NCIA_Rep739x5:012.11_125 reference_value: 0.240 group: PS tags: "P-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 012.12 trimethylphosphine ... methane(C) 1.00 curve: 012.12 curve_name: trimethylphosphine ... methane(C) curve_x: 1.00 shortname: 012.12_1.00_trimethylphosphine--methane_C geometry: NCIA_Rep739x5:012.12_100 reference_value: 2.360 group: PS tags: "P-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 012.12 trimethylphosphine ... methane(C) 1.05 curve: 012.12 curve_name: trimethylphosphine ... methane(C) curve_x: 1.05 shortname: 012.12_1.05_trimethylphosphine--methane_C geometry: NCIA_Rep739x5:012.12_105 reference_value: 1.158 group: PS tags: "P-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 012.12 trimethylphosphine ... methane(C) 1.10 curve: 012.12 curve_name: trimethylphosphine ... methane(C) curve_x: 1.10 shortname: 012.12_1.10_trimethylphosphine--methane_C geometry: NCIA_Rep739x5:012.12_110 reference_value: 0.435 group: PS tags: "P-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 012.12 trimethylphosphine ... methane(C) 1.15 curve: 012.12 curve_name: trimethylphosphine ... methane(C) curve_x: 1.15 shortname: 012.12_1.15_trimethylphosphine--methane_C geometry: NCIA_Rep739x5:012.12_115 reference_value: 0.017 group: PS tags: "P-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 012.12 trimethylphosphine ... methane(C) 1.25 curve: 012.12 curve_name: trimethylphosphine ... methane(C) curve_x: 1.25 shortname: 012.12_1.25_trimethylphosphine--methane_C geometry: NCIA_Rep739x5:012.12_125 reference_value: -0.315 group: PS tags: "P-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.01 ammonia ... CH3PCH2 1.00 curve: 013.01 curve_name: ammonia ... CH3PCH2 curve_x: 1.00 shortname: 013.01_1.00_ammonia--CH3PCH2 geometry: NCIA_Rep739x5:013.01_100 reference_value: 2.539 group: PS tags: "P-N,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.01 ammonia ... CH3PCH2 1.05 curve: 013.01 curve_name: ammonia ... CH3PCH2 curve_x: 1.05 shortname: 013.01_1.05_ammonia--CH3PCH2 geometry: NCIA_Rep739x5:013.01_105 reference_value: 1.833 group: PS tags: "P-N,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.01 ammonia ... CH3PCH2 1.10 curve: 013.01 curve_name: ammonia ... CH3PCH2 curve_x: 1.10 shortname: 013.01_1.10_ammonia--CH3PCH2 geometry: NCIA_Rep739x5:013.01_110 reference_value: 1.383 group: PS tags: "P-N,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.01 ammonia ... CH3PCH2 1.15 curve: 013.01 curve_name: ammonia ... CH3PCH2 curve_x: 1.15 shortname: 013.01_1.15_ammonia--CH3PCH2 geometry: NCIA_Rep739x5:013.01_115 reference_value: 1.093 group: PS tags: "P-N,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.01 ammonia ... CH3PCH2 1.25 curve: 013.01 curve_name: ammonia ... CH3PCH2 curve_x: 1.25 shortname: 013.01_1.25_ammonia--CH3PCH2 geometry: NCIA_Rep739x5:013.01_125 reference_value: 0.767 group: PS tags: "P-N,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.02 hydrogen cyanide ... CH3PCH2 1.00 curve: 013.02 curve_name: hydrogen cyanide ... CH3PCH2 curve_x: 1.00 shortname: 013.02_1.00_hydrogen_cyanide--CH3PCH2 geometry: NCIA_Rep739x5:013.02_100 reference_value: 2.369 group: PS tags: "P-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.02 hydrogen cyanide ... CH3PCH2 1.05 curve: 013.02 curve_name: hydrogen cyanide ... CH3PCH2 curve_x: 1.05 shortname: 013.02_1.05_hydrogen_cyanide--CH3PCH2 geometry: NCIA_Rep739x5:013.02_105 reference_value: 1.647 group: PS tags: "P-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.02 hydrogen cyanide ... CH3PCH2 1.10 curve: 013.02 curve_name: hydrogen cyanide ... CH3PCH2 curve_x: 1.10 shortname: 013.02_1.10_hydrogen_cyanide--CH3PCH2 geometry: NCIA_Rep739x5:013.02_110 reference_value: 1.210 group: PS tags: "P-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.02 hydrogen cyanide ... CH3PCH2 1.15 curve: 013.02 curve_name: hydrogen cyanide ... CH3PCH2 curve_x: 1.15 shortname: 013.02_1.15_hydrogen_cyanide--CH3PCH2 geometry: NCIA_Rep739x5:013.02_115 reference_value: 0.944 group: PS tags: "P-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.02 hydrogen cyanide ... CH3PCH2 1.25 curve: 013.02 curve_name: hydrogen cyanide ... CH3PCH2 curve_x: 1.25 shortname: 013.02_1.25_hydrogen_cyanide--CH3PCH2 geometry: NCIA_Rep739x5:013.02_125 reference_value: 0.672 group: PS tags: "P-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.03 methylamine ... CH3PCH2 1.00 curve: 013.03 curve_name: methylamine ... CH3PCH2 curve_x: 1.00 shortname: 013.03_1.00_methylamine--CH3PCH2 geometry: NCIA_Rep739x5:013.03_100 reference_value: 2.707 group: PS tags: "P-N,scaling1.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 013.03 methylamine ... CH3PCH2 1.05 curve: 013.03 curve_name: methylamine ... CH3PCH2 curve_x: 1.05 shortname: 013.03_1.05_methylamine--CH3PCH2 geometry: NCIA_Rep739x5:013.03_105 reference_value: 1.868 group: PS tags: "P-N,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 013.03 methylamine ... CH3PCH2 1.10 curve: 013.03 curve_name: methylamine ... CH3PCH2 curve_x: 1.10 shortname: 013.03_1.10_methylamine--CH3PCH2 geometry: NCIA_Rep739x5:013.03_110 reference_value: 1.342 group: PS tags: "P-N,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 013.03 methylamine ... CH3PCH2 1.15 curve: 013.03 curve_name: methylamine ... CH3PCH2 curve_x: 1.15 shortname: 013.03_1.15_methylamine--CH3PCH2 geometry: NCIA_Rep739x5:013.03_115 reference_value: 1.013 group: PS tags: "P-N,scaling1.15,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 013.03 methylamine ... CH3PCH2 1.25 curve: 013.03 curve_name: methylamine ... CH3PCH2 curve_x: 1.25 shortname: 013.03_1.25_methylamine--CH3PCH2 geometry: NCIA_Rep739x5:013.03_125 reference_value: 0.667 group: PS tags: "P-N,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 013.04 phosphine ... ammonia 1.00 curve: 013.04 curve_name: phosphine ... ammonia curve_x: 1.00 shortname: 013.04_1.00_phosphine--ammonia geometry: NCIA_Rep739x5:013.04_100 reference_value: 2.451 group: PS tags: "P-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.04 phosphine ... ammonia 1.05 curve: 013.04 curve_name: phosphine ... ammonia curve_x: 1.05 shortname: 013.04_1.05_phosphine--ammonia geometry: NCIA_Rep739x5:013.04_105 reference_value: 1.737 group: PS tags: "P-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.04 phosphine ... ammonia 1.10 curve: 013.04 curve_name: phosphine ... ammonia curve_x: 1.10 shortname: 013.04_1.10_phosphine--ammonia geometry: NCIA_Rep739x5:013.04_110 reference_value: 1.283 group: PS tags: "P-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.04 phosphine ... ammonia 1.15 curve: 013.04 curve_name: phosphine ... ammonia curve_x: 1.15 shortname: 013.04_1.15_phosphine--ammonia geometry: NCIA_Rep739x5:013.04_115 reference_value: 0.992 group: PS tags: "P-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.04 phosphine ... ammonia 1.25 curve: 013.04 curve_name: phosphine ... ammonia curve_x: 1.25 shortname: 013.04_1.25_phosphine--ammonia geometry: NCIA_Rep739x5:013.04_125 reference_value: 0.670 group: PS tags: "P-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.05 phosphine ... hydrogen cyanide 1.00 curve: 013.05 curve_name: phosphine ... hydrogen cyanide curve_x: 1.00 shortname: 013.05_1.00_phosphine--hydrogen_cyanide geometry: NCIA_Rep739x5:013.05_100 reference_value: 2.297 group: PS tags: "P-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.05 phosphine ... hydrogen cyanide 1.05 curve: 013.05 curve_name: phosphine ... hydrogen cyanide curve_x: 1.05 shortname: 013.05_1.05_phosphine--hydrogen_cyanide geometry: NCIA_Rep739x5:013.05_105 reference_value: 1.556 group: PS tags: "P-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.05 phosphine ... hydrogen cyanide 1.10 curve: 013.05 curve_name: phosphine ... hydrogen cyanide curve_x: 1.10 shortname: 013.05_1.10_phosphine--hydrogen_cyanide geometry: NCIA_Rep739x5:013.05_110 reference_value: 1.109 group: PS tags: "P-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.05 phosphine ... hydrogen cyanide 1.15 curve: 013.05 curve_name: phosphine ... hydrogen cyanide curve_x: 1.15 shortname: 013.05_1.15_phosphine--hydrogen_cyanide geometry: NCIA_Rep739x5:013.05_115 reference_value: 0.837 group: PS tags: "P-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.05 phosphine ... hydrogen cyanide 1.25 curve: 013.05 curve_name: phosphine ... hydrogen cyanide curve_x: 1.25 shortname: 013.05_1.25_phosphine--hydrogen_cyanide geometry: NCIA_Rep739x5:013.05_125 reference_value: 0.565 group: PS tags: "P-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.06 phosphine ... methylamine 1.00 curve: 013.06 curve_name: phosphine ... methylamine curve_x: 1.00 shortname: 013.06_1.00_phosphine--methylamine geometry: NCIA_Rep739x5:013.06_100 reference_value: 2.596 group: PS tags: "P-N,scaling1.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 013.06 phosphine ... methylamine 1.05 curve: 013.06 curve_name: phosphine ... methylamine curve_x: 1.05 shortname: 013.06_1.05_phosphine--methylamine geometry: NCIA_Rep739x5:013.06_105 reference_value: 1.779 group: PS tags: "P-N,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 013.06 phosphine ... methylamine 1.10 curve: 013.06 curve_name: phosphine ... methylamine curve_x: 1.10 shortname: 013.06_1.10_phosphine--methylamine geometry: NCIA_Rep739x5:013.06_110 reference_value: 1.267 group: PS tags: "P-N,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 013.06 phosphine ... methylamine 1.15 curve: 013.06 curve_name: phosphine ... methylamine curve_x: 1.15 shortname: 013.06_1.15_phosphine--methylamine geometry: NCIA_Rep739x5:013.06_115 reference_value: 0.944 group: PS tags: "P-N,scaling1.15,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 013.06 phosphine ... methylamine 1.25 curve: 013.06 curve_name: phosphine ... methylamine curve_x: 1.25 shortname: 013.06_1.25_phosphine--methylamine geometry: NCIA_Rep739x5:013.06_125 reference_value: 0.605 group: PS tags: "P-N,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 013.07 phosphine ... nitromethane 1.00 curve: 013.07 curve_name: phosphine ... nitromethane curve_x: 1.00 shortname: 013.07_1.00_phosphine--nitromethane geometry: NCIA_Rep739x5:013.07_100 reference_value: 1.430 group: PS tags: "P-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 013.07 phosphine ... nitromethane 1.05 curve: 013.07 curve_name: phosphine ... nitromethane curve_x: 1.05 shortname: 013.07_1.05_phosphine--nitromethane geometry: NCIA_Rep739x5:013.07_105 reference_value: -0.300 group: PS tags: "P-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 013.07 phosphine ... nitromethane 1.10 curve: 013.07 curve_name: phosphine ... nitromethane curve_x: 1.10 shortname: 013.07_1.10_phosphine--nitromethane geometry: NCIA_Rep739x5:013.07_110 reference_value: -1.216 group: PS tags: "P-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 013.07 phosphine ... nitromethane 1.15 curve: 013.07 curve_name: phosphine ... nitromethane curve_x: 1.15 shortname: 013.07_1.15_phosphine--nitromethane geometry: NCIA_Rep739x5:013.07_115 reference_value: -1.631 group: PS tags: "P-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 013.07 phosphine ... nitromethane 1.25 curve: 013.07 curve_name: phosphine ... nitromethane curve_x: 1.25 shortname: 013.07_1.25_phosphine--nitromethane geometry: NCIA_Rep739x5:013.07_125 reference_value: -1.701 group: PS tags: "P-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 013.08 pyridine ... CH3PCH2 1.00 curve: 013.08 curve_name: pyridine ... CH3PCH2 curve_x: 1.00 shortname: 013.08_1.00_pyridine--CH3PCH2 geometry: NCIA_Rep739x5:013.08_100 reference_value: 2.807 group: PS tags: "P-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.08 pyridine ... CH3PCH2 1.05 curve: 013.08 curve_name: pyridine ... CH3PCH2 curve_x: 1.05 shortname: 013.08_1.05_pyridine--CH3PCH2 geometry: NCIA_Rep739x5:013.08_105 reference_value: 1.857 group: PS tags: "P-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.08 pyridine ... CH3PCH2 1.10 curve: 013.08 curve_name: pyridine ... CH3PCH2 curve_x: 1.10 shortname: 013.08_1.10_pyridine--CH3PCH2 geometry: NCIA_Rep739x5:013.08_110 reference_value: 1.274 group: PS tags: "P-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.08 pyridine ... CH3PCH2 1.15 curve: 013.08 curve_name: pyridine ... CH3PCH2 curve_x: 1.15 shortname: 013.08_1.15_pyridine--CH3PCH2 geometry: NCIA_Rep739x5:013.08_115 reference_value: 0.920 group: PS tags: "P-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.08 pyridine ... CH3PCH2 1.25 curve: 013.08 curve_name: pyridine ... CH3PCH2 curve_x: 1.25 shortname: 013.08_1.25_pyridine--CH3PCH2 geometry: NCIA_Rep739x5:013.08_125 reference_value: 0.574 group: PS tags: "P-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.09 pyridine ... phosphine 1.00 curve: 013.09 curve_name: pyridine ... phosphine curve_x: 1.00 shortname: 013.09_1.00_pyridine--phosphine geometry: NCIA_Rep739x5:013.09_100 reference_value: 2.617 group: PS tags: "P-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.09 pyridine ... phosphine 1.05 curve: 013.09 curve_name: pyridine ... phosphine curve_x: 1.05 shortname: 013.09_1.05_pyridine--phosphine geometry: NCIA_Rep739x5:013.09_105 reference_value: 1.740 group: PS tags: "P-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.09 pyridine ... phosphine 1.10 curve: 013.09 curve_name: pyridine ... phosphine curve_x: 1.10 shortname: 013.09_1.10_pyridine--phosphine geometry: NCIA_Rep739x5:013.09_110 reference_value: 1.201 group: PS tags: "P-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.09 pyridine ... phosphine 1.15 curve: 013.09 curve_name: pyridine ... phosphine curve_x: 1.15 shortname: 013.09_1.15_pyridine--phosphine geometry: NCIA_Rep739x5:013.09_115 reference_value: 0.870 group: PS tags: "P-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.09 pyridine ... phosphine 1.25 curve: 013.09 curve_name: pyridine ... phosphine curve_x: 1.25 shortname: 013.09_1.25_pyridine--phosphine geometry: NCIA_Rep739x5:013.09_125 reference_value: 0.539 group: PS tags: "P-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.10 trimethylphosphine ... ammonia 1.00 curve: 013.10 curve_name: trimethylphosphine ... ammonia curve_x: 1.00 shortname: 013.10_1.00_trimethylphosphine--ammonia geometry: NCIA_Rep739x5:013.10_100 reference_value: 2.463 group: PS tags: "P-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 013.10 trimethylphosphine ... ammonia 1.05 curve: 013.10 curve_name: trimethylphosphine ... ammonia curve_x: 1.05 shortname: 013.10_1.05_trimethylphosphine--ammonia geometry: NCIA_Rep739x5:013.10_105 reference_value: 1.958 group: PS tags: "P-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 013.10 trimethylphosphine ... ammonia 1.10 curve: 013.10 curve_name: trimethylphosphine ... ammonia curve_x: 1.10 shortname: 013.10_1.10_trimethylphosphine--ammonia geometry: NCIA_Rep739x5:013.10_110 reference_value: 1.608 group: PS tags: "P-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 013.10 trimethylphosphine ... ammonia 1.15 curve: 013.10 curve_name: trimethylphosphine ... ammonia curve_x: 1.15 shortname: 013.10_1.15_trimethylphosphine--ammonia geometry: NCIA_Rep739x5:013.10_115 reference_value: 1.356 group: PS tags: "P-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 013.10 trimethylphosphine ... ammonia 1.25 curve: 013.10 curve_name: trimethylphosphine ... ammonia curve_x: 1.25 shortname: 013.10_1.25_trimethylphosphine--ammonia geometry: NCIA_Rep739x5:013.10_125 reference_value: 1.018 group: PS tags: "P-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 013.11 trimethylphosphine ... hydrogen cyanide 1.00 curve: 013.11 curve_name: trimethylphosphine ... hydrogen cyanide curve_x: 1.00 shortname: 013.11_1.00_trimethylphosphine--hydrogen_cyanide geometry: NCIA_Rep739x5:013.11_100 reference_value: 2.434 group: PS tags: "P-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 013.11 trimethylphosphine ... hydrogen cyanide 1.05 curve: 013.11 curve_name: trimethylphosphine ... hydrogen cyanide curve_x: 1.05 shortname: 013.11_1.05_trimethylphosphine--hydrogen_cyanide geometry: NCIA_Rep739x5:013.11_105 reference_value: 1.886 group: PS tags: "P-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 013.11 trimethylphosphine ... hydrogen cyanide 1.10 curve: 013.11 curve_name: trimethylphosphine ... hydrogen cyanide curve_x: 1.10 shortname: 013.11_1.10_trimethylphosphine--hydrogen_cyanide geometry: NCIA_Rep739x5:013.11_110 reference_value: 1.530 group: PS tags: "P-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 013.11 trimethylphosphine ... hydrogen cyanide 1.15 curve: 013.11 curve_name: trimethylphosphine ... hydrogen cyanide curve_x: 1.15 shortname: 013.11_1.15_trimethylphosphine--hydrogen_cyanide geometry: NCIA_Rep739x5:013.11_115 reference_value: 1.290 group: PS tags: "P-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 013.11 trimethylphosphine ... hydrogen cyanide 1.25 curve: 013.11 curve_name: trimethylphosphine ... hydrogen cyanide curve_x: 1.25 shortname: 013.11_1.25_trimethylphosphine--hydrogen_cyanide geometry: NCIA_Rep739x5:013.11_125 reference_value: 0.992 group: PS tags: "P-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 013.12 trimethylphosphine ... methylamine 1.00 curve: 013.12 curve_name: trimethylphosphine ... methylamine curve_x: 1.00 shortname: 013.12_1.00_trimethylphosphine--methylamine geometry: NCIA_Rep739x5:013.12_100 reference_value: 2.644 group: PS tags: "P-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.12 trimethylphosphine ... methylamine 1.05 curve: 013.12 curve_name: trimethylphosphine ... methylamine curve_x: 1.05 shortname: 013.12_1.05_trimethylphosphine--methylamine geometry: NCIA_Rep739x5:013.12_105 reference_value: 2.038 group: PS tags: "P-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.12 trimethylphosphine ... methylamine 1.10 curve: 013.12 curve_name: trimethylphosphine ... methylamine curve_x: 1.10 shortname: 013.12_1.10_trimethylphosphine--methylamine geometry: NCIA_Rep739x5:013.12_110 reference_value: 1.632 group: PS tags: "P-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.12 trimethylphosphine ... methylamine 1.15 curve: 013.12 curve_name: trimethylphosphine ... methylamine curve_x: 1.15 shortname: 013.12_1.15_trimethylphosphine--methylamine geometry: NCIA_Rep739x5:013.12_115 reference_value: 1.352 group: PS tags: "P-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.12 trimethylphosphine ... methylamine 1.25 curve: 013.12 curve_name: trimethylphosphine ... methylamine curve_x: 1.25 shortname: 013.12_1.25_trimethylphosphine--methylamine geometry: NCIA_Rep739x5:013.12_125 reference_value: 0.998 group: PS tags: "P-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.13 trimethylphosphine ... nitromethane 1.00 curve: 013.13 curve_name: trimethylphosphine ... nitromethane curve_x: 1.00 shortname: 013.13_1.00_trimethylphosphine--nitromethane geometry: NCIA_Rep739x5:013.13_100 reference_value: 1.588 group: PS tags: "P-N,scaling1.00,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.13 trimethylphosphine ... nitromethane 1.05 curve: 013.13 curve_name: trimethylphosphine ... nitromethane curve_x: 1.05 shortname: 013.13_1.05_trimethylphosphine--nitromethane geometry: NCIA_Rep739x5:013.13_105 reference_value: -0.613 group: PS tags: "P-N,scaling1.05,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.13 trimethylphosphine ... nitromethane 1.10 curve: 013.13 curve_name: trimethylphosphine ... nitromethane curve_x: 1.10 shortname: 013.13_1.10_trimethylphosphine--nitromethane geometry: NCIA_Rep739x5:013.13_110 reference_value: -1.836 group: PS tags: "P-N,scaling1.10,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.13 trimethylphosphine ... nitromethane 1.15 curve: 013.13 curve_name: trimethylphosphine ... nitromethane curve_x: 1.15 shortname: 013.13_1.15_trimethylphosphine--nitromethane geometry: NCIA_Rep739x5:013.13_115 reference_value: -2.427 group: PS tags: "P-N,scaling1.15,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.13 trimethylphosphine ... nitromethane 1.25 curve: 013.13 curve_name: trimethylphosphine ... nitromethane curve_x: 1.25 shortname: 013.13_1.25_trimethylphosphine--nitromethane geometry: NCIA_Rep739x5:013.13_125 reference_value: -2.601 group: PS tags: "P-N,scaling1.25,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 013.14 trimethylphosphine ... pyridine 1.00 curve: 013.14 curve_name: trimethylphosphine ... pyridine curve_x: 1.00 shortname: 013.14_1.00_trimethylphosphine--pyridine geometry: NCIA_Rep739x5:013.14_100 reference_value: 2.642 group: PS tags: "P-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 013.14 trimethylphosphine ... pyridine 1.05 curve: 013.14 curve_name: trimethylphosphine ... pyridine curve_x: 1.05 shortname: 013.14_1.05_trimethylphosphine--pyridine geometry: NCIA_Rep739x5:013.14_105 reference_value: 1.999 group: PS tags: "P-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 013.14 trimethylphosphine ... pyridine 1.10 curve: 013.14 curve_name: trimethylphosphine ... pyridine curve_x: 1.10 shortname: 013.14_1.10_trimethylphosphine--pyridine geometry: NCIA_Rep739x5:013.14_110 reference_value: 1.581 group: PS tags: "P-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 013.14 trimethylphosphine ... pyridine 1.15 curve: 013.14 curve_name: trimethylphosphine ... pyridine curve_x: 1.15 shortname: 013.14_1.15_trimethylphosphine--pyridine geometry: NCIA_Rep739x5:013.14_115 reference_value: 1.301 group: PS tags: "P-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 013.14 trimethylphosphine ... pyridine 1.25 curve: 013.14 curve_name: trimethylphosphine ... pyridine curve_x: 1.25 shortname: 013.14_1.25_trimethylphosphine--pyridine geometry: NCIA_Rep739x5:013.14_125 reference_value: 0.966 group: PS tags: "P-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 013.15 nitromethane ... CH3PCH2 1.00 curve: 013.15 curve_name: nitromethane ... CH3PCH2 curve_x: 1.00 shortname: 013.15_1.00_nitromethane--CH3PCH2 geometry: NCIA_Rep739x5:013.15_100 reference_value: 1.614 group: PS tags: "P-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 013.15 nitromethane ... CH3PCH2 1.05 curve: 013.15 curve_name: nitromethane ... CH3PCH2 curve_x: 1.05 shortname: 013.15_1.05_nitromethane--CH3PCH2 geometry: NCIA_Rep739x5:013.15_105 reference_value: -0.389 group: PS tags: "P-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 013.15 nitromethane ... CH3PCH2 1.10 curve: 013.15 curve_name: nitromethane ... CH3PCH2 curve_x: 1.10 shortname: 013.15_1.10_nitromethane--CH3PCH2 geometry: NCIA_Rep739x5:013.15_110 reference_value: -1.482 group: PS tags: "P-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 013.15 nitromethane ... CH3PCH2 1.15 curve: 013.15 curve_name: nitromethane ... CH3PCH2 curve_x: 1.15 shortname: 013.15_1.15_nitromethane--CH3PCH2 geometry: NCIA_Rep739x5:013.15_115 reference_value: -2.001 group: PS tags: "P-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 013.15 nitromethane ... CH3PCH2 1.25 curve: 013.15 curve_name: nitromethane ... CH3PCH2 curve_x: 1.25 shortname: 013.15_1.25_nitromethane--CH3PCH2 geometry: NCIA_Rep739x5:013.15_125 reference_value: -2.141 group: PS tags: "P-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 014.01 acetone ... CH3PCH2 1.00 curve: 014.01 curve_name: acetone ... CH3PCH2 curve_x: 1.00 shortname: 014.01_1.00_acetone--CH3PCH2 geometry: NCIA_Rep739x5:014.01_100 reference_value: 2.333 group: PS tags: "P-O,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.01 acetone ... CH3PCH2 1.05 curve: 014.01 curve_name: acetone ... CH3PCH2 curve_x: 1.05 shortname: 014.01_1.05_acetone--CH3PCH2 geometry: NCIA_Rep739x5:014.01_105 reference_value: 1.629 group: PS tags: "P-O,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.01 acetone ... CH3PCH2 1.10 curve: 014.01 curve_name: acetone ... CH3PCH2 curve_x: 1.10 shortname: 014.01_1.10_acetone--CH3PCH2 geometry: NCIA_Rep739x5:014.01_110 reference_value: 1.210 group: PS tags: "P-O,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.01 acetone ... CH3PCH2 1.15 curve: 014.01 curve_name: acetone ... CH3PCH2 curve_x: 1.15 shortname: 014.01_1.15_acetone--CH3PCH2 geometry: NCIA_Rep739x5:014.01_115 reference_value: 0.961 group: PS tags: "P-O,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.01 acetone ... CH3PCH2 1.25 curve: 014.01 curve_name: acetone ... CH3PCH2 curve_x: 1.25 shortname: 014.01_1.25_acetone--CH3PCH2 geometry: NCIA_Rep739x5:014.01_125 reference_value: 0.714 group: PS tags: "P-O,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.02 furan ... CH3PCH2 1.00 curve: 014.02 curve_name: furan ... CH3PCH2 curve_x: 1.00 shortname: 014.02_1.00_furan--CH3PCH2 geometry: NCIA_Rep739x5:014.02_100 reference_value: 2.567 group: PS tags: "P-O,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.02 furan ... CH3PCH2 1.05 curve: 014.02 curve_name: furan ... CH3PCH2 curve_x: 1.05 shortname: 014.02_1.05_furan--CH3PCH2 geometry: NCIA_Rep739x5:014.02_105 reference_value: 1.441 group: PS tags: "P-O,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.02 furan ... CH3PCH2 1.10 curve: 014.02 curve_name: furan ... CH3PCH2 curve_x: 1.10 shortname: 014.02_1.10_furan--CH3PCH2 geometry: NCIA_Rep739x5:014.02_110 reference_value: 0.770 group: PS tags: "P-O,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.02 furan ... CH3PCH2 1.15 curve: 014.02 curve_name: furan ... CH3PCH2 curve_x: 1.15 shortname: 014.02_1.15_furan--CH3PCH2 geometry: NCIA_Rep739x5:014.02_115 reference_value: 0.382 group: PS tags: "P-O,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.02 furan ... CH3PCH2 1.25 curve: 014.02 curve_name: furan ... CH3PCH2 curve_x: 1.25 shortname: 014.02_1.25_furan--CH3PCH2 geometry: NCIA_Rep739x5:014.02_125 reference_value: 0.056 group: PS tags: "P-O,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.03 methanol ... CH3PCH2 1.00 curve: 014.03 curve_name: methanol ... CH3PCH2 curve_x: 1.00 shortname: 014.03_1.00_methanol--CH3PCH2 geometry: NCIA_Rep739x5:014.03_100 reference_value: 2.567 group: PS tags: "P-O,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.03 methanol ... CH3PCH2 1.05 curve: 014.03 curve_name: methanol ... CH3PCH2 curve_x: 1.05 shortname: 014.03_1.05_methanol--CH3PCH2 geometry: NCIA_Rep739x5:014.03_105 reference_value: 1.773 group: PS tags: "P-O,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.03 methanol ... CH3PCH2 1.10 curve: 014.03 curve_name: methanol ... CH3PCH2 curve_x: 1.10 shortname: 014.03_1.10_methanol--CH3PCH2 geometry: NCIA_Rep739x5:014.03_110 reference_value: 1.287 group: PS tags: "P-O,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.03 methanol ... CH3PCH2 1.15 curve: 014.03 curve_name: methanol ... CH3PCH2 curve_x: 1.15 shortname: 014.03_1.15_methanol--CH3PCH2 geometry: NCIA_Rep739x5:014.03_115 reference_value: 0.986 group: PS tags: "P-O,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.03 methanol ... CH3PCH2 1.25 curve: 014.03 curve_name: methanol ... CH3PCH2 curve_x: 1.25 shortname: 014.03_1.25_methanol--CH3PCH2 geometry: NCIA_Rep739x5:014.03_125 reference_value: 0.679 group: PS tags: "P-O,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.04 phosphine ... acetone 1.00 curve: 014.04 curve_name: phosphine ... acetone curve_x: 1.00 shortname: 014.04_1.00_phosphine--acetone geometry: NCIA_Rep739x5:014.04_100 reference_value: 2.250 group: PS tags: "P-O,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.04 phosphine ... acetone 1.05 curve: 014.04 curve_name: phosphine ... acetone curve_x: 1.05 shortname: 014.04_1.05_phosphine--acetone geometry: NCIA_Rep739x5:014.04_105 reference_value: 1.529 group: PS tags: "P-O,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.04 phosphine ... acetone 1.10 curve: 014.04 curve_name: phosphine ... acetone curve_x: 1.10 shortname: 014.04_1.10_phosphine--acetone geometry: NCIA_Rep739x5:014.04_110 reference_value: 1.100 group: PS tags: "P-O,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.04 phosphine ... acetone 1.15 curve: 014.04 curve_name: phosphine ... acetone curve_x: 1.15 shortname: 014.04_1.15_phosphine--acetone geometry: NCIA_Rep739x5:014.04_115 reference_value: 0.845 group: PS tags: "P-O,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.04 phosphine ... acetone 1.25 curve: 014.04 curve_name: phosphine ... acetone curve_x: 1.25 shortname: 014.04_1.25_phosphine--acetone geometry: NCIA_Rep739x5:014.04_125 reference_value: 0.598 group: PS tags: "P-O,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.05 phosphine ... furan 1.00 curve: 014.05 curve_name: phosphine ... furan curve_x: 1.00 shortname: 014.05_1.00_phosphine--furan geometry: NCIA_Rep739x5:014.05_100 reference_value: 2.381 group: PS tags: "P-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 014.05 phosphine ... furan 1.05 curve: 014.05 curve_name: phosphine ... furan curve_x: 1.05 shortname: 014.05_1.05_phosphine--furan geometry: NCIA_Rep739x5:014.05_105 reference_value: 1.372 group: PS tags: "P-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 014.05 phosphine ... furan 1.10 curve: 014.05 curve_name: phosphine ... furan curve_x: 1.10 shortname: 014.05_1.10_phosphine--furan geometry: NCIA_Rep739x5:014.05_110 reference_value: 0.772 group: PS tags: "P-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 014.05 phosphine ... furan 1.15 curve: 014.05 curve_name: phosphine ... furan curve_x: 1.15 shortname: 014.05_1.15_phosphine--furan geometry: NCIA_Rep739x5:014.05_115 reference_value: 0.425 group: PS tags: "P-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 014.05 phosphine ... furan 1.25 curve: 014.05 curve_name: phosphine ... furan curve_x: 1.25 shortname: 014.05_1.25_phosphine--furan geometry: NCIA_Rep739x5:014.05_125 reference_value: 0.127 group: PS tags: "P-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 014.06 phosphine ... methanol 1.00 curve: 014.06 curve_name: phosphine ... methanol curve_x: 1.00 shortname: 014.06_1.00_phosphine--methanol geometry: NCIA_Rep739x5:014.06_100 reference_value: 2.447 group: PS tags: "P-O,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.06 phosphine ... methanol 1.05 curve: 014.06 curve_name: phosphine ... methanol curve_x: 1.05 shortname: 014.06_1.05_phosphine--methanol geometry: NCIA_Rep739x5:014.06_105 reference_value: 1.648 group: PS tags: "P-O,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.06 phosphine ... methanol 1.10 curve: 014.06 curve_name: phosphine ... methanol curve_x: 1.10 shortname: 014.06_1.10_phosphine--methanol geometry: NCIA_Rep739x5:014.06_110 reference_value: 1.161 group: PS tags: "P-O,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.06 phosphine ... methanol 1.15 curve: 014.06 curve_name: phosphine ... methanol curve_x: 1.15 shortname: 014.06_1.15_phosphine--methanol geometry: NCIA_Rep739x5:014.06_115 reference_value: 0.863 group: PS tags: "P-O,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.06 phosphine ... methanol 1.25 curve: 014.06 curve_name: phosphine ... methanol curve_x: 1.25 shortname: 014.06_1.25_phosphine--methanol geometry: NCIA_Rep739x5:014.06_125 reference_value: 0.565 group: PS tags: "P-O,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.07 trimethylphosphine ... acetone 1.00 curve: 014.07 curve_name: trimethylphosphine ... acetone curve_x: 1.00 shortname: 014.07_1.00_trimethylphosphine--acetone geometry: NCIA_Rep739x5:014.07_100 reference_value: 2.358 group: PS tags: "P-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 014.07 trimethylphosphine ... acetone 1.05 curve: 014.07 curve_name: trimethylphosphine ... acetone curve_x: 1.05 shortname: 014.07_1.05_trimethylphosphine--acetone geometry: NCIA_Rep739x5:014.07_105 reference_value: 1.889 group: PS tags: "P-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 014.07 trimethylphosphine ... acetone 1.10 curve: 014.07 curve_name: trimethylphosphine ... acetone curve_x: 1.10 shortname: 014.07_1.10_trimethylphosphine--acetone geometry: NCIA_Rep739x5:014.07_110 reference_value: 1.584 group: PS tags: "P-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 014.07 trimethylphosphine ... acetone 1.15 curve: 014.07 curve_name: trimethylphosphine ... acetone curve_x: 1.15 shortname: 014.07_1.15_trimethylphosphine--acetone geometry: NCIA_Rep739x5:014.07_115 reference_value: 1.374 group: PS tags: "P-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 014.07 trimethylphosphine ... acetone 1.25 curve: 014.07 curve_name: trimethylphosphine ... acetone curve_x: 1.25 shortname: 014.07_1.25_trimethylphosphine--acetone geometry: NCIA_Rep739x5:014.07_125 reference_value: 1.102 group: PS tags: "P-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 014.08 trimethylphosphine ... furan 1.00 curve: 014.08 curve_name: trimethylphosphine ... furan curve_x: 1.00 shortname: 014.08_1.00_trimethylphosphine--furan geometry: NCIA_Rep739x5:014.08_100 reference_value: 2.647 group: PS tags: "P-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 014.08 trimethylphosphine ... furan 1.05 curve: 014.08 curve_name: trimethylphosphine ... furan curve_x: 1.05 shortname: 014.08_1.05_trimethylphosphine--furan geometry: NCIA_Rep739x5:014.08_105 reference_value: 1.668 group: PS tags: "P-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 014.08 trimethylphosphine ... furan 1.10 curve: 014.08 curve_name: trimethylphosphine ... furan curve_x: 1.10 shortname: 014.08_1.10_trimethylphosphine--furan geometry: NCIA_Rep739x5:014.08_110 reference_value: 1.071 group: PS tags: "P-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 014.08 trimethylphosphine ... furan 1.15 curve: 014.08 curve_name: trimethylphosphine ... furan curve_x: 1.15 shortname: 014.08_1.15_trimethylphosphine--furan geometry: NCIA_Rep739x5:014.08_115 reference_value: 0.710 group: PS tags: "P-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 014.08 trimethylphosphine ... furan 1.25 curve: 014.08 curve_name: trimethylphosphine ... furan curve_x: 1.25 shortname: 014.08_1.25_trimethylphosphine--furan geometry: NCIA_Rep739x5:014.08_125 reference_value: 0.367 group: PS tags: "P-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 014.09 trimethylphosphine ... methanol 1.00 curve: 014.09 curve_name: trimethylphosphine ... methanol curve_x: 1.00 shortname: 014.09_1.00_trimethylphosphine--methanol geometry: NCIA_Rep739x5:014.09_100 reference_value: 2.598 group: PS tags: "P-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 014.09 trimethylphosphine ... methanol 1.05 curve: 014.09 curve_name: trimethylphosphine ... methanol curve_x: 1.05 shortname: 014.09_1.05_trimethylphosphine--methanol geometry: NCIA_Rep739x5:014.09_105 reference_value: 1.999 group: PS tags: "P-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 014.09 trimethylphosphine ... methanol 1.10 curve: 014.09 curve_name: trimethylphosphine ... methanol curve_x: 1.10 shortname: 014.09_1.10_trimethylphosphine--methanol geometry: NCIA_Rep739x5:014.09_110 reference_value: 1.608 group: PS tags: "P-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 014.09 trimethylphosphine ... methanol 1.15 curve: 014.09 curve_name: trimethylphosphine ... methanol curve_x: 1.15 shortname: 014.09_1.15_trimethylphosphine--methanol geometry: NCIA_Rep739x5:014.09_115 reference_value: 1.343 group: PS tags: "P-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 014.09 trimethylphosphine ... methanol 1.25 curve: 014.09 curve_name: trimethylphosphine ... methanol curve_x: 1.25 shortname: 014.09_1.25_trimethylphosphine--methanol geometry: NCIA_Rep739x5:014.09_125 reference_value: 1.018 group: PS tags: "P-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 014.10 water ... CH3PCH2 1.00 curve: 014.10 curve_name: water ... CH3PCH2 curve_x: 1.00 shortname: 014.10_1.00_water--CH3PCH2 geometry: NCIA_Rep739x5:014.10_100 reference_value: 2.497 group: PS tags: "P-O,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.10 water ... CH3PCH2 1.05 curve: 014.10 curve_name: water ... CH3PCH2 curve_x: 1.05 shortname: 014.10_1.05_water--CH3PCH2 geometry: NCIA_Rep739x5:014.10_105 reference_value: 1.784 group: PS tags: "P-O,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.10 water ... CH3PCH2 1.10 curve: 014.10 curve_name: water ... CH3PCH2 curve_x: 1.10 shortname: 014.10_1.10_water--CH3PCH2 geometry: NCIA_Rep739x5:014.10_110 reference_value: 1.342 group: PS tags: "P-O,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.10 water ... CH3PCH2 1.15 curve: 014.10 curve_name: water ... CH3PCH2 curve_x: 1.15 shortname: 014.10_1.15_water--CH3PCH2 geometry: NCIA_Rep739x5:014.10_115 reference_value: 1.063 group: PS tags: "P-O,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.10 water ... CH3PCH2 1.25 curve: 014.10 curve_name: water ... CH3PCH2 curve_x: 1.25 shortname: 014.10_1.25_water--CH3PCH2 geometry: NCIA_Rep739x5:014.10_125 reference_value: 0.762 group: PS tags: "P-O,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 014.11 water ... phosphine 1.00 curve: 014.11 curve_name: water ... phosphine curve_x: 1.00 shortname: 014.11_1.00_water--phosphine geometry: NCIA_Rep739x5:014.11_100 reference_value: 2.404 group: PS tags: "P-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 014.11 water ... phosphine 1.05 curve: 014.11 curve_name: water ... phosphine curve_x: 1.05 shortname: 014.11_1.05_water--phosphine geometry: NCIA_Rep739x5:014.11_105 reference_value: 1.665 group: PS tags: "P-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 014.11 water ... phosphine 1.10 curve: 014.11 curve_name: water ... phosphine curve_x: 1.10 shortname: 014.11_1.10_water--phosphine geometry: NCIA_Rep739x5:014.11_110 reference_value: 1.211 group: PS tags: "P-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 014.11 water ... phosphine 1.15 curve: 014.11 curve_name: water ... phosphine curve_x: 1.15 shortname: 014.11_1.15_water--phosphine geometry: NCIA_Rep739x5:014.11_115 reference_value: 0.928 group: PS tags: "P-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 014.11 water ... phosphine 1.25 curve: 014.11 curve_name: water ... phosphine curve_x: 1.25 shortname: 014.11_1.25_water--phosphine geometry: NCIA_Rep739x5:014.11_125 reference_value: 0.633 group: PS tags: "P-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 014.12 water ... trimethylphosphine 1.00 curve: 014.12 curve_name: water ... trimethylphosphine curve_x: 1.00 shortname: 014.12_1.00_water--trimethylphosphine geometry: NCIA_Rep739x5:014.12_100 reference_value: 2.486 group: PS tags: "P-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 014.12 water ... trimethylphosphine 1.05 curve: 014.12 curve_name: water ... trimethylphosphine curve_x: 1.05 shortname: 014.12_1.05_water--trimethylphosphine geometry: NCIA_Rep739x5:014.12_105 reference_value: 1.963 group: PS tags: "P-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 014.12 water ... trimethylphosphine 1.10 curve: 014.12 curve_name: water ... trimethylphosphine curve_x: 1.10 shortname: 014.12_1.10_water--trimethylphosphine geometry: NCIA_Rep739x5:014.12_110 reference_value: 1.613 group: PS tags: "P-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 014.12 water ... trimethylphosphine 1.15 curve: 014.12 curve_name: water ... trimethylphosphine curve_x: 1.15 shortname: 014.12_1.15_water--trimethylphosphine geometry: NCIA_Rep739x5:014.12_115 reference_value: 1.368 group: PS tags: "P-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 014.12 water ... trimethylphosphine 1.25 curve: 014.12 curve_name: water ... trimethylphosphine curve_x: 1.25 shortname: 014.12_1.25_water--trimethylphosphine geometry: NCIA_Rep739x5:014.12_125 reference_value: 1.050 group: PS tags: "P-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 015.01 CH3PCH2 ... CH3PCH2 1.00 curve: 015.01 curve_name: CH3PCH2 ... CH3PCH2 curve_x: 1.00 shortname: 015.01_1.00_CH3PCH2--CH3PCH2 geometry: NCIA_Rep739x5:015.01_100 reference_value: 2.829 group: PS tags: "P-P,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 015.01 CH3PCH2 ... CH3PCH2 1.05 curve: 015.01 curve_name: CH3PCH2 ... CH3PCH2 curve_x: 1.05 shortname: 015.01_1.05_CH3PCH2--CH3PCH2 geometry: NCIA_Rep739x5:015.01_105 reference_value: 1.633 group: PS tags: "P-P,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 015.01 CH3PCH2 ... CH3PCH2 1.10 curve: 015.01 curve_name: CH3PCH2 ... CH3PCH2 curve_x: 1.10 shortname: 015.01_1.10_CH3PCH2--CH3PCH2 geometry: NCIA_Rep739x5:015.01_110 reference_value: 0.928 group: PS tags: "P-P,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 015.01 CH3PCH2 ... CH3PCH2 1.15 curve: 015.01 curve_name: CH3PCH2 ... CH3PCH2 curve_x: 1.15 shortname: 015.01_1.15_CH3PCH2--CH3PCH2 geometry: NCIA_Rep739x5:015.01_115 reference_value: 0.525 group: PS tags: "P-P,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 015.01 CH3PCH2 ... CH3PCH2 1.25 curve: 015.01 curve_name: CH3PCH2 ... CH3PCH2 curve_x: 1.25 shortname: 015.01_1.25_CH3PCH2--CH3PCH2 geometry: NCIA_Rep739x5:015.01_125 reference_value: 0.186 group: PS tags: "P-P,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 015.02 phosphine ... CH3PCH2 1.00 curve: 015.02 curve_name: phosphine ... CH3PCH2 curve_x: 1.00 shortname: 015.02_1.00_phosphine--CH3PCH2 geometry: NCIA_Rep739x5:015.02_100 reference_value: 2.666 group: PS tags: "P-P,scaling1.00,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 015.02 phosphine ... CH3PCH2 1.05 curve: 015.02 curve_name: phosphine ... CH3PCH2 curve_x: 1.05 shortname: 015.02_1.05_phosphine--CH3PCH2 geometry: NCIA_Rep739x5:015.02_105 reference_value: 1.537 group: PS tags: "P-P,scaling1.05,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 015.02 phosphine ... CH3PCH2 1.10 curve: 015.02 curve_name: phosphine ... CH3PCH2 curve_x: 1.10 shortname: 015.02_1.10_phosphine--CH3PCH2 geometry: NCIA_Rep739x5:015.02_110 reference_value: 0.871 group: PS tags: "P-P,scaling1.10,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 015.02 phosphine ... CH3PCH2 1.15 curve: 015.02 curve_name: phosphine ... CH3PCH2 curve_x: 1.15 shortname: 015.02_1.15_phosphine--CH3PCH2 geometry: NCIA_Rep739x5:015.02_115 reference_value: 0.492 group: PS tags: "P-P,scaling1.15,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 015.02 phosphine ... CH3PCH2 1.25 curve: 015.02 curve_name: phosphine ... CH3PCH2 curve_x: 1.25 shortname: 015.02_1.25_phosphine--CH3PCH2 geometry: NCIA_Rep739x5:015.02_125 reference_value: 0.173 group: PS tags: "P-P,scaling1.25,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 015.03 phosphine ... phosphine 1.00 curve: 015.03 curve_name: phosphine ... phosphine curve_x: 1.00 shortname: 015.03_1.00_phosphine--phosphine geometry: NCIA_Rep739x5:015.03_100 reference_value: 2.577 group: PS tags: "P-P,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 015.03 phosphine ... phosphine 1.05 curve: 015.03 curve_name: phosphine ... phosphine curve_x: 1.05 shortname: 015.03_1.05_phosphine--phosphine geometry: NCIA_Rep739x5:015.03_105 reference_value: 1.483 group: PS tags: "P-P,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 015.03 phosphine ... phosphine 1.10 curve: 015.03 curve_name: phosphine ... phosphine curve_x: 1.10 shortname: 015.03_1.10_phosphine--phosphine geometry: NCIA_Rep739x5:015.03_110 reference_value: 0.841 group: PS tags: "P-P,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 015.03 phosphine ... phosphine 1.15 curve: 015.03 curve_name: phosphine ... phosphine curve_x: 1.15 shortname: 015.03_1.15_phosphine--phosphine geometry: NCIA_Rep739x5:015.03_115 reference_value: 0.474 group: PS tags: "P-P,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 015.03 phosphine ... phosphine 1.25 curve: 015.03 curve_name: phosphine ... phosphine curve_x: 1.25 shortname: 015.03_1.25_phosphine--phosphine geometry: NCIA_Rep739x5:015.03_125 reference_value: 0.164 group: PS tags: "P-P,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 015.04 trimethylphosphine ... CH3PCH2 1.00 curve: 015.04 curve_name: trimethylphosphine ... CH3PCH2 curve_x: 1.00 shortname: 015.04_1.00_trimethylphosphine--CH3PCH2 geometry: NCIA_Rep739x5:015.04_100 reference_value: 2.855 group: PS tags: "P-P,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 015.04 trimethylphosphine ... CH3PCH2 1.05 curve: 015.04 curve_name: trimethylphosphine ... CH3PCH2 curve_x: 1.05 shortname: 015.04_1.05_trimethylphosphine--CH3PCH2 geometry: NCIA_Rep739x5:015.04_105 reference_value: 1.785 group: PS tags: "P-P,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 015.04 trimethylphosphine ... CH3PCH2 1.10 curve: 015.04 curve_name: trimethylphosphine ... CH3PCH2 curve_x: 1.10 shortname: 015.04_1.10_trimethylphosphine--CH3PCH2 geometry: NCIA_Rep739x5:015.04_110 reference_value: 1.144 group: PS tags: "P-P,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 015.04 trimethylphosphine ... CH3PCH2 1.15 curve: 015.04 curve_name: trimethylphosphine ... CH3PCH2 curve_x: 1.15 shortname: 015.04_1.15_trimethylphosphine--CH3PCH2 geometry: NCIA_Rep739x5:015.04_115 reference_value: 0.765 group: PS tags: "P-P,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 015.04 trimethylphosphine ... CH3PCH2 1.25 curve: 015.04 curve_name: trimethylphosphine ... CH3PCH2 curve_x: 1.25 shortname: 015.04_1.25_trimethylphosphine--CH3PCH2 geometry: NCIA_Rep739x5:015.04_125 reference_value: 0.418 group: PS tags: "P-P,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 015.05 trimethylphosphine ... phosphine 1.00 curve: 015.05 curve_name: trimethylphosphine ... phosphine curve_x: 1.00 shortname: 015.05_1.00_trimethylphosphine--phosphine geometry: NCIA_Rep739x5:015.05_100 reference_value: 2.665 group: PS tags: "P-P,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 015.05 trimethylphosphine ... phosphine 1.05 curve: 015.05 curve_name: trimethylphosphine ... phosphine curve_x: 1.05 shortname: 015.05_1.05_trimethylphosphine--phosphine geometry: NCIA_Rep739x5:015.05_105 reference_value: 1.658 group: PS tags: "P-P,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 015.05 trimethylphosphine ... phosphine 1.10 curve: 015.05 curve_name: trimethylphosphine ... phosphine curve_x: 1.10 shortname: 015.05_1.10_trimethylphosphine--phosphine geometry: NCIA_Rep739x5:015.05_110 reference_value: 1.055 group: PS tags: "P-P,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 015.05 trimethylphosphine ... phosphine 1.15 curve: 015.05 curve_name: trimethylphosphine ... phosphine curve_x: 1.15 shortname: 015.05_1.15_trimethylphosphine--phosphine geometry: NCIA_Rep739x5:015.05_115 reference_value: 0.700 group: PS tags: "P-P,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 015.05 trimethylphosphine ... phosphine 1.25 curve: 015.05 curve_name: trimethylphosphine ... phosphine curve_x: 1.25 shortname: 015.05_1.25_trimethylphosphine--phosphine geometry: NCIA_Rep739x5:015.05_125 reference_value: 0.372 group: PS tags: "P-P,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 015.06 trimethylphosphine ... trimethylphosphine 1.00 curve: 015.06 curve_name: trimethylphosphine ... trimethylphosphine curve_x: 1.00 shortname: 015.06_1.00_trimethylphosphine--trimethylphosphine geometry: NCIA_Rep739x5:015.06_100 reference_value: 2.793 group: PS tags: "P-P,scaling1.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 015.06 trimethylphosphine ... trimethylphosphine 1.05 curve: 015.06 curve_name: trimethylphosphine ... trimethylphosphine curve_x: 1.05 shortname: 015.06_1.05_trimethylphosphine--trimethylphosphine geometry: NCIA_Rep739x5:015.06_105 reference_value: 1.938 group: PS tags: "P-P,scaling1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 015.06 trimethylphosphine ... trimethylphosphine 1.10 curve: 015.06 curve_name: trimethylphosphine ... trimethylphosphine curve_x: 1.10 shortname: 015.06_1.10_trimethylphosphine--trimethylphosphine geometry: NCIA_Rep739x5:015.06_110 reference_value: 1.410 group: PS tags: "P-P,scaling1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 015.06 trimethylphosphine ... trimethylphosphine 1.15 curve: 015.06 curve_name: trimethylphosphine ... trimethylphosphine curve_x: 1.15 shortname: 015.06_1.15_trimethylphosphine--trimethylphosphine geometry: NCIA_Rep739x5:015.06_115 reference_value: 1.080 group: PS tags: "P-P,scaling1.15,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 015.06 trimethylphosphine ... trimethylphosphine 1.25 curve: 015.06 curve_name: trimethylphosphine ... trimethylphosphine curve_x: 1.25 shortname: 015.06_1.25_trimethylphosphine--trimethylphosphine geometry: NCIA_Rep739x5:015.06_125 reference_value: 0.730 group: PS tags: "P-P,scaling1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 016.01 hydrogen sulfide ... borane(H) 1.00 curve: 016.01 curve_name: hydrogen sulfide ... borane(H) curve_x: 1.00 shortname: 016.01_1.00_hydrogen_sulfide--borane_H geometry: NCIA_Rep739x5:016.01_100 reference_value: 2.465 group: PS tags: "S-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 016.01 hydrogen sulfide ... borane(H) 1.05 curve: 016.01 curve_name: hydrogen sulfide ... borane(H) curve_x: 1.05 shortname: 016.01_1.05_hydrogen_sulfide--borane_H geometry: NCIA_Rep739x5:016.01_105 reference_value: 1.404 group: PS tags: "S-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 016.01 hydrogen sulfide ... borane(H) 1.10 curve: 016.01 curve_name: hydrogen sulfide ... borane(H) curve_x: 1.10 shortname: 016.01_1.10_hydrogen_sulfide--borane_H geometry: NCIA_Rep739x5:016.01_110 reference_value: 0.716 group: PS tags: "S-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 016.01 hydrogen sulfide ... borane(H) 1.15 curve: 016.01 curve_name: hydrogen sulfide ... borane(H) curve_x: 1.15 shortname: 016.01_1.15_hydrogen_sulfide--borane_H geometry: NCIA_Rep739x5:016.01_115 reference_value: 0.284 group: PS tags: "S-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 016.01 hydrogen sulfide ... borane(H) 1.25 curve: 016.01 curve_name: hydrogen sulfide ... borane(H) curve_x: 1.25 shortname: 016.01_1.25_hydrogen_sulfide--borane_H geometry: NCIA_Rep739x5:016.01_125 reference_value: -0.129 group: PS tags: "S-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 016.02 hydrogen sulfide ... dihydrogen 1.00 curve: 016.02 curve_name: hydrogen sulfide ... dihydrogen curve_x: 1.00 shortname: 016.02_1.00_hydrogen_sulfide--dihydrogen geometry: NCIA_Rep739x5:016.02_100 reference_value: 2.442 group: PS tags: "S-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 016.02 hydrogen sulfide ... dihydrogen 1.05 curve: 016.02 curve_name: hydrogen sulfide ... dihydrogen curve_x: 1.05 shortname: 016.02_1.05_hydrogen_sulfide--dihydrogen geometry: NCIA_Rep739x5:016.02_105 reference_value: 1.403 group: PS tags: "S-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 016.02 hydrogen sulfide ... dihydrogen 1.10 curve: 016.02 curve_name: hydrogen sulfide ... dihydrogen curve_x: 1.10 shortname: 016.02_1.10_hydrogen_sulfide--dihydrogen geometry: NCIA_Rep739x5:016.02_110 reference_value: 0.725 group: PS tags: "S-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 016.02 hydrogen sulfide ... dihydrogen 1.15 curve: 016.02 curve_name: hydrogen sulfide ... dihydrogen curve_x: 1.15 shortname: 016.02_1.15_hydrogen_sulfide--dihydrogen geometry: NCIA_Rep739x5:016.02_115 reference_value: 0.295 group: PS tags: "S-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 016.02 hydrogen sulfide ... dihydrogen 1.25 curve: 016.02 curve_name: hydrogen sulfide ... dihydrogen curve_x: 1.25 shortname: 016.02_1.25_hydrogen_sulfide--dihydrogen geometry: NCIA_Rep739x5:016.02_125 reference_value: -0.121 group: PS tags: "S-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 016.03 hydrogen sulfide ... ethyne(H) 1.00 curve: 016.03 curve_name: hydrogen sulfide ... ethyne(H) curve_x: 1.00 shortname: 016.03_1.00_hydrogen_sulfide--ethyne_H geometry: NCIA_Rep739x5:016.03_100 reference_value: 2.671 group: PS tags: "S-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.03 hydrogen sulfide ... ethyne(H) 1.05 curve: 016.03 curve_name: hydrogen sulfide ... ethyne(H) curve_x: 1.05 shortname: 016.03_1.05_hydrogen_sulfide--ethyne_H geometry: NCIA_Rep739x5:016.03_105 reference_value: 1.276 group: PS tags: "S-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.03 hydrogen sulfide ... ethyne(H) 1.10 curve: 016.03 curve_name: hydrogen sulfide ... ethyne(H) curve_x: 1.10 shortname: 016.03_1.10_hydrogen_sulfide--ethyne_H geometry: NCIA_Rep739x5:016.03_110 reference_value: 0.373 group: PS tags: "S-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.03 hydrogen sulfide ... ethyne(H) 1.15 curve: 016.03 curve_name: hydrogen sulfide ... ethyne(H) curve_x: 1.15 shortname: 016.03_1.15_hydrogen_sulfide--ethyne_H geometry: NCIA_Rep739x5:016.03_115 reference_value: -0.190 group: PS tags: "S-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.03 hydrogen sulfide ... ethyne(H) 1.25 curve: 016.03 curve_name: hydrogen sulfide ... ethyne(H) curve_x: 1.25 shortname: 016.03_1.25_hydrogen_sulfide--ethyne_H geometry: NCIA_Rep739x5:016.03_125 reference_value: -0.703 group: PS tags: "S-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.04 hydrogen sulfide ... hydrogen fluoride 1.00 curve: 016.04 curve_name: hydrogen sulfide ... hydrogen fluoride curve_x: 1.00 shortname: 016.04_1.00_hydrogen_sulfide--hydrogen_fluoride geometry: NCIA_Rep739x5:016.04_100 reference_value: 3.230 group: PS tags: "S-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 016.04 hydrogen sulfide ... hydrogen fluoride 1.05 curve: 016.04 curve_name: hydrogen sulfide ... hydrogen fluoride curve_x: 1.05 shortname: 016.04_1.05_hydrogen_sulfide--hydrogen_fluoride geometry: NCIA_Rep739x5:016.04_105 reference_value: 1.190 group: PS tags: "S-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 016.04 hydrogen sulfide ... hydrogen fluoride 1.10 curve: 016.04 curve_name: hydrogen sulfide ... hydrogen fluoride curve_x: 1.10 shortname: 016.04_1.10_hydrogen_sulfide--hydrogen_fluoride geometry: NCIA_Rep739x5:016.04_110 reference_value: -0.142 group: PS tags: "S-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 016.04 hydrogen sulfide ... hydrogen fluoride 1.15 curve: 016.04 curve_name: hydrogen sulfide ... hydrogen fluoride curve_x: 1.15 shortname: 016.04_1.15_hydrogen_sulfide--hydrogen_fluoride geometry: NCIA_Rep739x5:016.04_115 reference_value: -0.981 group: PS tags: "S-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 016.04 hydrogen sulfide ... hydrogen fluoride 1.25 curve: 016.04 curve_name: hydrogen sulfide ... hydrogen fluoride curve_x: 1.25 shortname: 016.04_1.25_hydrogen_sulfide--hydrogen_fluoride geometry: NCIA_Rep739x5:016.04_125 reference_value: -1.744 group: PS tags: "S-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 016.05 methane(H) ... hydrogen sulfide 1.00 curve: 016.05 curve_name: methane(H) ... hydrogen sulfide curve_x: 1.00 shortname: 016.05_1.00_methane_H--hydrogen_sulfide geometry: NCIA_Rep739x5:016.05_100 reference_value: 2.535 group: PS tags: "S-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 016.05 methane(H) ... hydrogen sulfide 1.05 curve: 016.05 curve_name: methane(H) ... hydrogen sulfide curve_x: 1.05 shortname: 016.05_1.05_methane_H--hydrogen_sulfide geometry: NCIA_Rep739x5:016.05_105 reference_value: 1.388 group: PS tags: "S-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 016.05 methane(H) ... hydrogen sulfide 1.10 curve: 016.05 curve_name: methane(H) ... hydrogen sulfide curve_x: 1.10 shortname: 016.05_1.10_methane_H--hydrogen_sulfide geometry: NCIA_Rep739x5:016.05_110 reference_value: 0.644 group: PS tags: "S-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 016.05 methane(H) ... hydrogen sulfide 1.15 curve: 016.05 curve_name: methane(H) ... hydrogen sulfide curve_x: 1.15 shortname: 016.05_1.15_methane_H--hydrogen_sulfide geometry: NCIA_Rep739x5:016.05_115 reference_value: 0.177 group: PS tags: "S-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 016.05 methane(H) ... hydrogen sulfide 1.25 curve: 016.05 curve_name: methane(H) ... hydrogen sulfide curve_x: 1.25 shortname: 016.05_1.25_methane_H--hydrogen_sulfide geometry: NCIA_Rep739x5:016.05_125 reference_value: -0.264 group: PS tags: "S-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 016.06 methanethiol ... borane(H) 1.00 curve: 016.06 curve_name: methanethiol ... borane(H) curve_x: 1.00 shortname: 016.06_1.00_methanethiol--borane_H geometry: NCIA_Rep739x5:016.06_100 reference_value: 2.478 group: PS tags: "S-H,scaling1.00,cluster050,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.06 methanethiol ... borane(H) 1.05 curve: 016.06 curve_name: methanethiol ... borane(H) curve_x: 1.05 shortname: 016.06_1.05_methanethiol--borane_H geometry: NCIA_Rep739x5:016.06_105 reference_value: 1.408 group: PS tags: "S-H,scaling1.05,cluster050,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.06 methanethiol ... borane(H) 1.10 curve: 016.06 curve_name: methanethiol ... borane(H) curve_x: 1.10 shortname: 016.06_1.10_methanethiol--borane_H geometry: NCIA_Rep739x5:016.06_110 reference_value: 0.712 group: PS tags: "S-H,scaling1.10,cluster050,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.06 methanethiol ... borane(H) 1.15 curve: 016.06 curve_name: methanethiol ... borane(H) curve_x: 1.15 shortname: 016.06_1.15_methanethiol--borane_H geometry: NCIA_Rep739x5:016.06_115 reference_value: 0.273 group: PS tags: "S-H,scaling1.15,cluster050,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.06 methanethiol ... borane(H) 1.25 curve: 016.06 curve_name: methanethiol ... borane(H) curve_x: 1.25 shortname: 016.06_1.25_methanethiol--borane_H geometry: NCIA_Rep739x5:016.06_125 reference_value: -0.145 group: PS tags: "S-H,scaling1.25,cluster050,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.07 methanethiol ... dihydrogen 1.00 curve: 016.07 curve_name: methanethiol ... dihydrogen curve_x: 1.00 shortname: 016.07_1.00_methanethiol--dihydrogen geometry: NCIA_Rep739x5:016.07_100 reference_value: 2.544 group: PS tags: "S-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.07 methanethiol ... dihydrogen 1.05 curve: 016.07 curve_name: methanethiol ... dihydrogen curve_x: 1.05 shortname: 016.07_1.05_methanethiol--dihydrogen geometry: NCIA_Rep739x5:016.07_105 reference_value: 1.429 group: PS tags: "S-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.07 methanethiol ... dihydrogen 1.10 curve: 016.07 curve_name: methanethiol ... dihydrogen curve_x: 1.10 shortname: 016.07_1.10_methanethiol--dihydrogen geometry: NCIA_Rep739x5:016.07_110 reference_value: 0.700 group: PS tags: "S-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.07 methanethiol ... dihydrogen 1.15 curve: 016.07 curve_name: methanethiol ... dihydrogen curve_x: 1.15 shortname: 016.07_1.15_methanethiol--dihydrogen geometry: NCIA_Rep739x5:016.07_115 reference_value: 0.235 group: PS tags: "S-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.07 methanethiol ... dihydrogen 1.25 curve: 016.07 curve_name: methanethiol ... dihydrogen curve_x: 1.25 shortname: 016.07_1.25_methanethiol--dihydrogen geometry: NCIA_Rep739x5:016.07_125 reference_value: -0.216 group: PS tags: "S-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.08 methanethiol ... ethyne(H) 1.00 curve: 016.08 curve_name: methanethiol ... ethyne(H) curve_x: 1.00 shortname: 016.08_1.00_methanethiol--ethyne_H geometry: NCIA_Rep739x5:016.08_100 reference_value: 2.658 group: PS tags: "S-H,scaling1.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 016.08 methanethiol ... ethyne(H) 1.05 curve: 016.08 curve_name: methanethiol ... ethyne(H) curve_x: 1.05 shortname: 016.08_1.05_methanethiol--ethyne_H geometry: NCIA_Rep739x5:016.08_105 reference_value: 1.081 group: PS tags: "S-H,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 016.08 methanethiol ... ethyne(H) 1.10 curve: 016.08 curve_name: methanethiol ... ethyne(H) curve_x: 1.10 shortname: 016.08_1.10_methanethiol--ethyne_H geometry: NCIA_Rep739x5:016.08_110 reference_value: 0.055 group: PS tags: "S-H,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 016.08 methanethiol ... ethyne(H) 1.15 curve: 016.08 curve_name: methanethiol ... ethyne(H) curve_x: 1.15 shortname: 016.08_1.15_methanethiol--ethyne_H geometry: NCIA_Rep739x5:016.08_115 reference_value: -0.584 group: PS tags: "S-H,scaling1.15,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 016.08 methanethiol ... ethyne(H) 1.25 curve: 016.08 curve_name: methanethiol ... ethyne(H) curve_x: 1.25 shortname: 016.08_1.25_methanethiol--ethyne_H geometry: NCIA_Rep739x5:016.08_125 reference_value: -1.159 group: PS tags: "S-H,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 016.09 methanethiol ... hydrogen fluoride 1.00 curve: 016.09 curve_name: methanethiol ... hydrogen fluoride curve_x: 1.00 shortname: 016.09_1.00_methanethiol--hydrogen_fluoride geometry: NCIA_Rep739x5:016.09_100 reference_value: 3.598 group: PS tags: "S-H,scaling1.00,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.09 methanethiol ... hydrogen fluoride 1.05 curve: 016.09 curve_name: methanethiol ... hydrogen fluoride curve_x: 1.05 shortname: 016.09_1.05_methanethiol--hydrogen_fluoride geometry: NCIA_Rep739x5:016.09_105 reference_value: 0.983 group: PS tags: "S-H,scaling1.05,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.09 methanethiol ... hydrogen fluoride 1.10 curve: 016.09 curve_name: methanethiol ... hydrogen fluoride curve_x: 1.10 shortname: 016.09_1.10_methanethiol--hydrogen_fluoride geometry: NCIA_Rep739x5:016.09_110 reference_value: -0.753 group: PS tags: "S-H,scaling1.10,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.09 methanethiol ... hydrogen fluoride 1.15 curve: 016.09 curve_name: methanethiol ... hydrogen fluoride curve_x: 1.15 shortname: 016.09_1.15_methanethiol--hydrogen_fluoride geometry: NCIA_Rep739x5:016.09_115 reference_value: -1.865 group: PS tags: "S-H,scaling1.15,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.09 methanethiol ... hydrogen fluoride 1.25 curve: 016.09 curve_name: methanethiol ... hydrogen fluoride curve_x: 1.25 shortname: 016.09_1.25_methanethiol--hydrogen_fluoride geometry: NCIA_Rep739x5:016.09_125 reference_value: -2.903 group: PS tags: "S-H,scaling1.25,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.10 methanethiol ... methane(H) 1.00 curve: 016.10 curve_name: methanethiol ... methane(H) curve_x: 1.00 shortname: 016.10_1.00_methanethiol--methane_H geometry: NCIA_Rep739x5:016.10_100 reference_value: 2.508 group: PS tags: "S-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.10 methanethiol ... methane(H) 1.05 curve: 016.10 curve_name: methanethiol ... methane(H) curve_x: 1.05 shortname: 016.10_1.05_methanethiol--methane_H geometry: NCIA_Rep739x5:016.10_105 reference_value: 1.319 group: PS tags: "S-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.10 methanethiol ... methane(H) 1.10 curve: 016.10 curve_name: methanethiol ... methane(H) curve_x: 1.10 shortname: 016.10_1.10_methanethiol--methane_H geometry: NCIA_Rep739x5:016.10_110 reference_value: 0.548 group: PS tags: "S-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.10 methanethiol ... methane(H) 1.15 curve: 016.10 curve_name: methanethiol ... methane(H) curve_x: 1.15 shortname: 016.10_1.15_methanethiol--methane_H geometry: NCIA_Rep739x5:016.10_115 reference_value: 0.065 group: PS tags: "S-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.10 methanethiol ... methane(H) 1.25 curve: 016.10 curve_name: methanethiol ... methane(H) curve_x: 1.25 shortname: 016.10_1.25_methanethiol--methane_H geometry: NCIA_Rep739x5:016.10_125 reference_value: -0.384 group: PS tags: "S-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.11 thioacetone ... borane(H) 1.00 curve: 016.11 curve_name: thioacetone ... borane(H) curve_x: 1.00 shortname: 016.11_1.00_thioacetone--borane_H geometry: NCIA_Rep739x5:016.11_100 reference_value: 2.625 group: PS tags: "S-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 016.11 thioacetone ... borane(H) 1.05 curve: 016.11 curve_name: thioacetone ... borane(H) curve_x: 1.05 shortname: 016.11_1.05_thioacetone--borane_H geometry: NCIA_Rep739x5:016.11_105 reference_value: 1.453 group: PS tags: "S-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 016.11 thioacetone ... borane(H) 1.10 curve: 016.11 curve_name: thioacetone ... borane(H) curve_x: 1.10 shortname: 016.11_1.10_thioacetone--borane_H geometry: NCIA_Rep739x5:016.11_110 reference_value: 0.685 group: PS tags: "S-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 016.11 thioacetone ... borane(H) 1.15 curve: 016.11 curve_name: thioacetone ... borane(H) curve_x: 1.15 shortname: 016.11_1.15_thioacetone--borane_H geometry: NCIA_Rep739x5:016.11_115 reference_value: 0.197 group: PS tags: "S-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 016.11 thioacetone ... borane(H) 1.25 curve: 016.11 curve_name: thioacetone ... borane(H) curve_x: 1.25 shortname: 016.11_1.25_thioacetone--borane_H geometry: NCIA_Rep739x5:016.11_125 reference_value: -0.269 group: PS tags: "S-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 016.12 thioacetone ... dihydrogen 1.00 curve: 016.12 curve_name: thioacetone ... dihydrogen curve_x: 1.00 shortname: 016.12_1.00_thioacetone--dihydrogen geometry: NCIA_Rep739x5:016.12_100 reference_value: 2.411 group: PS tags: "S-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 016.12 thioacetone ... dihydrogen 1.05 curve: 016.12 curve_name: thioacetone ... dihydrogen curve_x: 1.05 shortname: 016.12_1.05_thioacetone--dihydrogen geometry: NCIA_Rep739x5:016.12_105 reference_value: 1.367 group: PS tags: "S-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 016.12 thioacetone ... dihydrogen 1.10 curve: 016.12 curve_name: thioacetone ... dihydrogen curve_x: 1.10 shortname: 016.12_1.10_thioacetone--dihydrogen geometry: NCIA_Rep739x5:016.12_110 reference_value: 0.682 group: PS tags: "S-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 016.12 thioacetone ... dihydrogen 1.15 curve: 016.12 curve_name: thioacetone ... dihydrogen curve_x: 1.15 shortname: 016.12_1.15_thioacetone--dihydrogen geometry: NCIA_Rep739x5:016.12_115 reference_value: 0.245 group: PS tags: "S-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 016.12 thioacetone ... dihydrogen 1.25 curve: 016.12 curve_name: thioacetone ... dihydrogen curve_x: 1.25 shortname: 016.12_1.25_thioacetone--dihydrogen geometry: NCIA_Rep739x5:016.12_125 reference_value: -0.180 group: PS tags: "S-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 016.13 thioacetone ... ethyne(H) 1.00 curve: 016.13 curve_name: thioacetone ... ethyne(H) curve_x: 1.00 shortname: 016.13_1.00_thioacetone--ethyne_H geometry: NCIA_Rep739x5:016.13_100 reference_value: 2.672 group: PS tags: "S-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.13 thioacetone ... ethyne(H) 1.05 curve: 016.13 curve_name: thioacetone ... ethyne(H) curve_x: 1.05 shortname: 016.13_1.05_thioacetone--ethyne_H geometry: NCIA_Rep739x5:016.13_105 reference_value: 1.255 group: PS tags: "S-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.13 thioacetone ... ethyne(H) 1.10 curve: 016.13 curve_name: thioacetone ... ethyne(H) curve_x: 1.10 shortname: 016.13_1.10_thioacetone--ethyne_H geometry: NCIA_Rep739x5:016.13_110 reference_value: 0.329 group: PS tags: "S-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.13 thioacetone ... ethyne(H) 1.15 curve: 016.13 curve_name: thioacetone ... ethyne(H) curve_x: 1.15 shortname: 016.13_1.15_thioacetone--ethyne_H geometry: NCIA_Rep739x5:016.13_115 reference_value: -0.259 group: PS tags: "S-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.13 thioacetone ... ethyne(H) 1.25 curve: 016.13 curve_name: thioacetone ... ethyne(H) curve_x: 1.25 shortname: 016.13_1.25_thioacetone--ethyne_H geometry: NCIA_Rep739x5:016.13_125 reference_value: -0.810 group: PS tags: "S-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.14 thioacetone ... hydrogen fluoride 1.00 curve: 016.14 curve_name: thioacetone ... hydrogen fluoride curve_x: 1.00 shortname: 016.14_1.00_thioacetone--hydrogen_fluoride geometry: NCIA_Rep739x5:016.14_100 reference_value: 3.545 group: PS tags: "S-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 016.14 thioacetone ... hydrogen fluoride 1.05 curve: 016.14 curve_name: thioacetone ... hydrogen fluoride curve_x: 1.05 shortname: 016.14_1.05_thioacetone--hydrogen_fluoride geometry: NCIA_Rep739x5:016.14_105 reference_value: 1.561 group: PS tags: "S-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 016.14 thioacetone ... hydrogen fluoride 1.10 curve: 016.14 curve_name: thioacetone ... hydrogen fluoride curve_x: 1.10 shortname: 016.14_1.10_thioacetone--hydrogen_fluoride geometry: NCIA_Rep739x5:016.14_110 reference_value: 0.234 group: PS tags: "S-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 016.14 thioacetone ... hydrogen fluoride 1.15 curve: 016.14 curve_name: thioacetone ... hydrogen fluoride curve_x: 1.15 shortname: 016.14_1.15_thioacetone--hydrogen_fluoride geometry: NCIA_Rep739x5:016.14_115 reference_value: -0.627 group: PS tags: "S-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 016.14 thioacetone ... hydrogen fluoride 1.25 curve: 016.14 curve_name: thioacetone ... hydrogen fluoride curve_x: 1.25 shortname: 016.14_1.25_thioacetone--hydrogen_fluoride geometry: NCIA_Rep739x5:016.14_125 reference_value: -1.486 group: PS tags: "S-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 016.15 thioacetone ... methane(H) 1.00 curve: 016.15 curve_name: thioacetone ... methane(H) curve_x: 1.00 shortname: 016.15_1.00_thioacetone--methane_H geometry: NCIA_Rep739x5:016.15_100 reference_value: 2.458 group: PS tags: "S-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.15 thioacetone ... methane(H) 1.05 curve: 016.15 curve_name: thioacetone ... methane(H) curve_x: 1.05 shortname: 016.15_1.05_thioacetone--methane_H geometry: NCIA_Rep739x5:016.15_105 reference_value: 1.298 group: PS tags: "S-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.15 thioacetone ... methane(H) 1.10 curve: 016.15 curve_name: thioacetone ... methane(H) curve_x: 1.10 shortname: 016.15_1.10_thioacetone--methane_H geometry: NCIA_Rep739x5:016.15_110 reference_value: 0.543 group: PS tags: "S-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.15 thioacetone ... methane(H) 1.15 curve: 016.15 curve_name: thioacetone ... methane(H) curve_x: 1.15 shortname: 016.15_1.15_thioacetone--methane_H geometry: NCIA_Rep739x5:016.15_115 reference_value: 0.070 group: PS tags: "S-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.15 thioacetone ... methane(H) 1.25 curve: 016.15 curve_name: thioacetone ... methane(H) curve_x: 1.25 shortname: 016.15_1.25_thioacetone--methane_H geometry: NCIA_Rep739x5:016.15_125 reference_value: -0.375 group: PS tags: "S-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.16 thiophene ... borane(H) 1.00 curve: 016.16 curve_name: thiophene ... borane(H) curve_x: 1.00 shortname: 016.16_1.00_thiophene--borane_H geometry: NCIA_Rep739x5:016.16_100 reference_value: 2.376 group: PS tags: "S-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.16 thiophene ... borane(H) 1.05 curve: 016.16 curve_name: thiophene ... borane(H) curve_x: 1.05 shortname: 016.16_1.05_thiophene--borane_H geometry: NCIA_Rep739x5:016.16_105 reference_value: 1.329 group: PS tags: "S-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.16 thiophene ... borane(H) 1.10 curve: 016.16 curve_name: thiophene ... borane(H) curve_x: 1.10 shortname: 016.16_1.10_thiophene--borane_H geometry: NCIA_Rep739x5:016.16_110 reference_value: 0.655 group: PS tags: "S-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.16 thiophene ... borane(H) 1.15 curve: 016.16 curve_name: thiophene ... borane(H) curve_x: 1.15 shortname: 016.16_1.15_thiophene--borane_H geometry: NCIA_Rep739x5:016.16_115 reference_value: 0.234 group: PS tags: "S-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.16 thiophene ... borane(H) 1.25 curve: 016.16 curve_name: thiophene ... borane(H) curve_x: 1.25 shortname: 016.16_1.25_thiophene--borane_H geometry: NCIA_Rep739x5:016.16_125 reference_value: -0.161 group: PS tags: "S-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.17 thiophene ... dihydrogen 1.00 curve: 016.17 curve_name: thiophene ... dihydrogen curve_x: 1.00 shortname: 016.17_1.00_thiophene--dihydrogen geometry: NCIA_Rep739x5:016.17_100 reference_value: 2.399 group: PS tags: "S-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.17 thiophene ... dihydrogen 1.05 curve: 016.17 curve_name: thiophene ... dihydrogen curve_x: 1.05 shortname: 016.17_1.05_thiophene--dihydrogen geometry: NCIA_Rep739x5:016.17_105 reference_value: 1.350 group: PS tags: "S-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.17 thiophene ... dihydrogen 1.10 curve: 016.17 curve_name: thiophene ... dihydrogen curve_x: 1.10 shortname: 016.17_1.10_thiophene--dihydrogen geometry: NCIA_Rep739x5:016.17_110 reference_value: 0.668 group: PS tags: "S-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.17 thiophene ... dihydrogen 1.15 curve: 016.17 curve_name: thiophene ... dihydrogen curve_x: 1.15 shortname: 016.17_1.15_thiophene--dihydrogen geometry: NCIA_Rep739x5:016.17_115 reference_value: 0.239 group: PS tags: "S-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.17 thiophene ... dihydrogen 1.25 curve: 016.17 curve_name: thiophene ... dihydrogen curve_x: 1.25 shortname: 016.17_1.25_thiophene--dihydrogen geometry: NCIA_Rep739x5:016.17_125 reference_value: -0.171 group: PS tags: "S-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 016.18 thiophene ... ethyne(H) 1.00 curve: 016.18 curve_name: thiophene ... ethyne(H) curve_x: 1.00 shortname: 016.18_1.00_thiophene--ethyne_H geometry: NCIA_Rep739x5:016.18_100 reference_value: 2.735 group: PS tags: "S-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 016.18 thiophene ... ethyne(H) 1.05 curve: 016.18 curve_name: thiophene ... ethyne(H) curve_x: 1.05 shortname: 016.18_1.05_thiophene--ethyne_H geometry: NCIA_Rep739x5:016.18_105 reference_value: 1.277 group: PS tags: "S-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 016.18 thiophene ... ethyne(H) 1.10 curve: 016.18 curve_name: thiophene ... ethyne(H) curve_x: 1.10 shortname: 016.18_1.10_thiophene--ethyne_H geometry: NCIA_Rep739x5:016.18_110 reference_value: 0.336 group: PS tags: "S-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 016.18 thiophene ... ethyne(H) 1.15 curve: 016.18 curve_name: thiophene ... ethyne(H) curve_x: 1.15 shortname: 016.18_1.15_thiophene--ethyne_H geometry: NCIA_Rep739x5:016.18_115 reference_value: -0.249 group: PS tags: "S-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 016.18 thiophene ... ethyne(H) 1.25 curve: 016.18 curve_name: thiophene ... ethyne(H) curve_x: 1.25 shortname: 016.18_1.25_thiophene--ethyne_H geometry: NCIA_Rep739x5:016.18_125 reference_value: -0.777 group: PS tags: "S-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 016.19 thiophene ... hydrogen fluoride 1.00 curve: 016.19 curve_name: thiophene ... hydrogen fluoride curve_x: 1.00 shortname: 016.19_1.00_thiophene--hydrogen_fluoride geometry: NCIA_Rep739x5:016.19_100 reference_value: 3.619 group: PS tags: "S-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 016.19 thiophene ... hydrogen fluoride 1.05 curve: 016.19 curve_name: thiophene ... hydrogen fluoride curve_x: 1.05 shortname: 016.19_1.05_thiophene--hydrogen_fluoride geometry: NCIA_Rep739x5:016.19_105 reference_value: 1.365 group: PS tags: "S-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 016.19 thiophene ... hydrogen fluoride 1.10 curve: 016.19 curve_name: thiophene ... hydrogen fluoride curve_x: 1.10 shortname: 016.19_1.10_thiophene--hydrogen_fluoride geometry: NCIA_Rep739x5:016.19_110 reference_value: -0.115 group: PS tags: "S-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 016.19 thiophene ... hydrogen fluoride 1.15 curve: 016.19 curve_name: thiophene ... hydrogen fluoride curve_x: 1.15 shortname: 016.19_1.15_thiophene--hydrogen_fluoride geometry: NCIA_Rep739x5:016.19_115 reference_value: -1.050 group: PS tags: "S-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 016.19 thiophene ... hydrogen fluoride 1.25 curve: 016.19 curve_name: thiophene ... hydrogen fluoride curve_x: 1.25 shortname: 016.19_1.25_thiophene--hydrogen_fluoride geometry: NCIA_Rep739x5:016.19_125 reference_value: -1.904 group: PS tags: "S-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 016.20 thiophene ... methane(H) 1.00 curve: 016.20 curve_name: thiophene ... methane(H) curve_x: 1.00 shortname: 016.20_1.00_thiophene--methane_H geometry: NCIA_Rep739x5:016.20_100 reference_value: 2.512 group: PS tags: "S-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 016.20 thiophene ... methane(H) 1.05 curve: 016.20 curve_name: thiophene ... methane(H) curve_x: 1.05 shortname: 016.20_1.05_thiophene--methane_H geometry: NCIA_Rep739x5:016.20_105 reference_value: 1.329 group: PS tags: "S-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 016.20 thiophene ... methane(H) 1.10 curve: 016.20 curve_name: thiophene ... methane(H) curve_x: 1.10 shortname: 016.20_1.10_thiophene--methane_H geometry: NCIA_Rep739x5:016.20_110 reference_value: 0.565 group: PS tags: "S-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 016.20 thiophene ... methane(H) 1.15 curve: 016.20 curve_name: thiophene ... methane(H) curve_x: 1.15 shortname: 016.20_1.15_thiophene--methane_H geometry: NCIA_Rep739x5:016.20_115 reference_value: 0.087 group: PS tags: "S-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 016.20 thiophene ... methane(H) 1.25 curve: 016.20 curve_name: thiophene ... methane(H) curve_x: 1.25 shortname: 016.20_1.25_thiophene--methane_H geometry: NCIA_Rep739x5:016.20_125 reference_value: -0.355 group: PS tags: "S-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 017.01 hydrogen sulfide ... benzene 1.00 curve: 017.01 curve_name: hydrogen sulfide ... benzene curve_x: 1.00 shortname: 017.01_1.00_hydrogen_sulfide--benzene geometry: NCIA_Rep739x5:017.01_100 reference_value: 2.604 group: PS tags: "S-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 017.01 hydrogen sulfide ... benzene 1.05 curve: 017.01 curve_name: hydrogen sulfide ... benzene curve_x: 1.05 shortname: 017.01_1.05_hydrogen_sulfide--benzene geometry: NCIA_Rep739x5:017.01_105 reference_value: 0.896 group: PS tags: "S-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 017.01 hydrogen sulfide ... benzene 1.10 curve: 017.01 curve_name: hydrogen sulfide ... benzene curve_x: 1.10 shortname: 017.01_1.10_hydrogen_sulfide--benzene geometry: NCIA_Rep739x5:017.01_110 reference_value: -0.078 group: PS tags: "S-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 017.01 hydrogen sulfide ... benzene 1.15 curve: 017.01 curve_name: hydrogen sulfide ... benzene curve_x: 1.15 shortname: 017.01_1.15_hydrogen_sulfide--benzene geometry: NCIA_Rep739x5:017.01_115 reference_value: -0.587 group: PS tags: "S-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 017.01 hydrogen sulfide ... benzene 1.25 curve: 017.01 curve_name: hydrogen sulfide ... benzene curve_x: 1.25 shortname: 017.01_1.25_hydrogen_sulfide--benzene geometry: NCIA_Rep739x5:017.01_125 reference_value: -0.871 group: PS tags: "S-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 017.02 hydrogen sulfide ... ethene 1.00 curve: 017.02 curve_name: hydrogen sulfide ... ethene curve_x: 1.00 shortname: 017.02_1.00_hydrogen_sulfide--ethene geometry: NCIA_Rep739x5:017.02_100 reference_value: 2.349 group: PS tags: "S-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 017.02 hydrogen sulfide ... ethene 1.05 curve: 017.02 curve_name: hydrogen sulfide ... ethene curve_x: 1.05 shortname: 017.02_1.05_hydrogen_sulfide--ethene geometry: NCIA_Rep739x5:017.02_105 reference_value: 1.101 group: PS tags: "S-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 017.02 hydrogen sulfide ... ethene 1.10 curve: 017.02 curve_name: hydrogen sulfide ... ethene curve_x: 1.10 shortname: 017.02_1.10_hydrogen_sulfide--ethene geometry: NCIA_Rep739x5:017.02_110 reference_value: 0.375 group: PS tags: "S-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 017.02 hydrogen sulfide ... ethene 1.15 curve: 017.02 curve_name: hydrogen sulfide ... ethene curve_x: 1.15 shortname: 017.02_1.15_hydrogen_sulfide--ethene geometry: NCIA_Rep739x5:017.02_115 reference_value: -0.024 group: PS tags: "S-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 017.02 hydrogen sulfide ... ethene 1.25 curve: 017.02 curve_name: hydrogen sulfide ... ethene curve_x: 1.25 shortname: 017.02_1.25_hydrogen_sulfide--ethene geometry: NCIA_Rep739x5:017.02_125 reference_value: -0.308 group: PS tags: "S-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 017.03 hydrogen sulfide ... ethyne(C) 1.00 curve: 017.03 curve_name: hydrogen sulfide ... ethyne(C) curve_x: 1.00 shortname: 017.03_1.00_hydrogen_sulfide--ethyne_C geometry: NCIA_Rep739x5:017.03_100 reference_value: 2.267 group: PS tags: "S-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 017.03 hydrogen sulfide ... ethyne(C) 1.05 curve: 017.03 curve_name: hydrogen sulfide ... ethyne(C) curve_x: 1.05 shortname: 017.03_1.05_hydrogen_sulfide--ethyne_C geometry: NCIA_Rep739x5:017.03_105 reference_value: 1.139 group: PS tags: "S-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 017.03 hydrogen sulfide ... ethyne(C) 1.10 curve: 017.03 curve_name: hydrogen sulfide ... ethyne(C) curve_x: 1.10 shortname: 017.03_1.10_hydrogen_sulfide--ethyne_C geometry: NCIA_Rep739x5:017.03_110 reference_value: 0.491 group: PS tags: "S-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 017.03 hydrogen sulfide ... ethyne(C) 1.15 curve: 017.03 curve_name: hydrogen sulfide ... ethyne(C) curve_x: 1.15 shortname: 017.03_1.15_hydrogen_sulfide--ethyne_C geometry: NCIA_Rep739x5:017.03_115 reference_value: 0.137 group: PS tags: "S-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 017.03 hydrogen sulfide ... ethyne(C) 1.25 curve: 017.03 curve_name: hydrogen sulfide ... ethyne(C) curve_x: 1.25 shortname: 017.03_1.25_hydrogen_sulfide--ethyne_C geometry: NCIA_Rep739x5:017.03_125 reference_value: -0.120 group: PS tags: "S-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 017.04 methane(C) ... hydrogen sulfide 1.00 curve: 017.04 curve_name: methane(C) ... hydrogen sulfide curve_x: 1.00 shortname: 017.04_1.00_methane_C--hydrogen_sulfide geometry: NCIA_Rep739x5:017.04_100 reference_value: 1.910 group: PS tags: "S-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 017.04 methane(C) ... hydrogen sulfide 1.05 curve: 017.04 curve_name: methane(C) ... hydrogen sulfide curve_x: 1.05 shortname: 017.04_1.05_methane_C--hydrogen_sulfide geometry: NCIA_Rep739x5:017.04_105 reference_value: 0.756 group: PS tags: "S-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 017.04 methane(C) ... hydrogen sulfide 1.10 curve: 017.04 curve_name: methane(C) ... hydrogen sulfide curve_x: 1.10 shortname: 017.04_1.10_methane_C--hydrogen_sulfide geometry: NCIA_Rep739x5:017.04_110 reference_value: 0.100 group: PS tags: "S-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 017.04 methane(C) ... hydrogen sulfide 1.15 curve: 017.04 curve_name: methane(C) ... hydrogen sulfide curve_x: 1.15 shortname: 017.04_1.15_methane_C--hydrogen_sulfide geometry: NCIA_Rep739x5:017.04_115 reference_value: -0.249 group: PS tags: "S-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 017.04 methane(C) ... hydrogen sulfide 1.25 curve: 017.04 curve_name: methane(C) ... hydrogen sulfide curve_x: 1.25 shortname: 017.04_1.25_methane_C--hydrogen_sulfide geometry: NCIA_Rep739x5:017.04_125 reference_value: -0.467 group: PS tags: "S-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 017.05 methanethiol ... benzene 1.00 curve: 017.05 curve_name: methanethiol ... benzene curve_x: 1.00 shortname: 017.05_1.00_methanethiol--benzene geometry: NCIA_Rep739x5:017.05_100 reference_value: 2.529 group: PS tags: "S-C,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 017.05 methanethiol ... benzene 1.05 curve: 017.05 curve_name: methanethiol ... benzene curve_x: 1.05 shortname: 017.05_1.05_methanethiol--benzene geometry: NCIA_Rep739x5:017.05_105 reference_value: 0.930 group: PS tags: "S-C,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 017.05 methanethiol ... benzene 1.10 curve: 017.05 curve_name: methanethiol ... benzene curve_x: 1.10 shortname: 017.05_1.10_methanethiol--benzene geometry: NCIA_Rep739x5:017.05_110 reference_value: 0.026 group: PS tags: "S-C,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 017.05 methanethiol ... benzene 1.15 curve: 017.05 curve_name: methanethiol ... benzene curve_x: 1.15 shortname: 017.05_1.15_methanethiol--benzene geometry: NCIA_Rep739x5:017.05_115 reference_value: -0.443 group: PS tags: "S-C,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 017.05 methanethiol ... benzene 1.25 curve: 017.05 curve_name: methanethiol ... benzene curve_x: 1.25 shortname: 017.05_1.25_methanethiol--benzene geometry: NCIA_Rep739x5:017.05_125 reference_value: -0.697 group: PS tags: "S-C,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 017.06 methanethiol ... ethene 1.00 curve: 017.06 curve_name: methanethiol ... ethene curve_x: 1.00 shortname: 017.06_1.00_methanethiol--ethene geometry: NCIA_Rep739x5:017.06_100 reference_value: 2.354 group: PS tags: "S-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 017.06 methanethiol ... ethene 1.05 curve: 017.06 curve_name: methanethiol ... ethene curve_x: 1.05 shortname: 017.06_1.05_methanethiol--ethene geometry: NCIA_Rep739x5:017.06_105 reference_value: 1.165 group: PS tags: "S-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 017.06 methanethiol ... ethene 1.10 curve: 017.06 curve_name: methanethiol ... ethene curve_x: 1.10 shortname: 017.06_1.10_methanethiol--ethene geometry: NCIA_Rep739x5:017.06_110 reference_value: 0.471 group: PS tags: "S-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 017.06 methanethiol ... ethene 1.15 curve: 017.06 curve_name: methanethiol ... ethene curve_x: 1.15 shortname: 017.06_1.15_methanethiol--ethene geometry: NCIA_Rep739x5:017.06_115 reference_value: 0.087 group: PS tags: "S-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 017.06 methanethiol ... ethene 1.25 curve: 017.06 curve_name: methanethiol ... ethene curve_x: 1.25 shortname: 017.06_1.25_methanethiol--ethene geometry: NCIA_Rep739x5:017.06_125 reference_value: -0.193 group: PS tags: "S-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 017.07 methanethiol ... ethyne(C) 1.00 curve: 017.07 curve_name: methanethiol ... ethyne(C) curve_x: 1.00 shortname: 017.07_1.00_methanethiol--ethyne_C geometry: NCIA_Rep739x5:017.07_100 reference_value: 2.337 group: PS tags: "S-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 017.07 methanethiol ... ethyne(C) 1.05 curve: 017.07 curve_name: methanethiol ... ethyne(C) curve_x: 1.05 shortname: 017.07_1.05_methanethiol--ethyne_C geometry: NCIA_Rep739x5:017.07_105 reference_value: 1.263 group: PS tags: "S-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 017.07 methanethiol ... ethyne(C) 1.10 curve: 017.07 curve_name: methanethiol ... ethyne(C) curve_x: 1.10 shortname: 017.07_1.10_methanethiol--ethyne_C geometry: NCIA_Rep739x5:017.07_110 reference_value: 0.641 group: PS tags: "S-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 017.07 methanethiol ... ethyne(C) 1.15 curve: 017.07 curve_name: methanethiol ... ethyne(C) curve_x: 1.15 shortname: 017.07_1.15_methanethiol--ethyne_C geometry: NCIA_Rep739x5:017.07_115 reference_value: 0.294 group: PS tags: "S-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 017.07 methanethiol ... ethyne(C) 1.25 curve: 017.07 curve_name: methanethiol ... ethyne(C) curve_x: 1.25 shortname: 017.07_1.25_methanethiol--ethyne_C geometry: NCIA_Rep739x5:017.07_125 reference_value: 0.028 group: PS tags: "S-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 017.08 methanethiol ... methane(C) 1.00 curve: 017.08 curve_name: methanethiol ... methane(C) curve_x: 1.00 shortname: 017.08_1.00_methanethiol--methane_C geometry: NCIA_Rep739x5:017.08_100 reference_value: 1.909 group: PS tags: "S-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 017.08 methanethiol ... methane(C) 1.05 curve: 017.08 curve_name: methanethiol ... methane(C) curve_x: 1.05 shortname: 017.08_1.05_methanethiol--methane_C geometry: NCIA_Rep739x5:017.08_105 reference_value: 0.743 group: PS tags: "S-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 017.08 methanethiol ... methane(C) 1.10 curve: 017.08 curve_name: methanethiol ... methane(C) curve_x: 1.10 shortname: 017.08_1.10_methanethiol--methane_C geometry: NCIA_Rep739x5:017.08_110 reference_value: 0.078 group: PS tags: "S-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 017.08 methanethiol ... methane(C) 1.15 curve: 017.08 curve_name: methanethiol ... methane(C) curve_x: 1.15 shortname: 017.08_1.15_methanethiol--methane_C geometry: NCIA_Rep739x5:017.08_115 reference_value: -0.276 group: PS tags: "S-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 017.08 methanethiol ... methane(C) 1.25 curve: 017.08 curve_name: methanethiol ... methane(C) curve_x: 1.25 shortname: 017.08_1.25_methanethiol--methane_C geometry: NCIA_Rep739x5:017.08_125 reference_value: -0.497 group: PS tags: "S-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 017.09 thioacetone ... benzene 1.00 curve: 017.09 curve_name: thioacetone ... benzene curve_x: 1.00 shortname: 017.09_1.00_thioacetone--benzene geometry: NCIA_Rep739x5:017.09_100 reference_value: 2.231 group: PS tags: "S-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 017.09 thioacetone ... benzene 1.05 curve: 017.09 curve_name: thioacetone ... benzene curve_x: 1.05 shortname: 017.09_1.05_thioacetone--benzene geometry: NCIA_Rep739x5:017.09_105 reference_value: 0.540 group: PS tags: "S-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 017.09 thioacetone ... benzene 1.10 curve: 017.09 curve_name: thioacetone ... benzene curve_x: 1.10 shortname: 017.09_1.10_thioacetone--benzene geometry: NCIA_Rep739x5:017.09_110 reference_value: -0.406 group: PS tags: "S-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 017.09 thioacetone ... benzene 1.15 curve: 017.09 curve_name: thioacetone ... benzene curve_x: 1.15 shortname: 017.09_1.15_thioacetone--benzene geometry: NCIA_Rep739x5:017.09_115 reference_value: -0.882 group: PS tags: "S-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 017.09 thioacetone ... benzene 1.25 curve: 017.09 curve_name: thioacetone ... benzene curve_x: 1.25 shortname: 017.09_1.25_thioacetone--benzene geometry: NCIA_Rep739x5:017.09_125 reference_value: -1.093 group: PS tags: "S-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 017.10 thioacetone ... ethene 1.00 curve: 017.10 curve_name: thioacetone ... ethene curve_x: 1.00 shortname: 017.10_1.00_thioacetone--ethene geometry: NCIA_Rep739x5:017.10_100 reference_value: 2.234 group: PS tags: "S-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 017.10 thioacetone ... ethene 1.05 curve: 017.10 curve_name: thioacetone ... ethene curve_x: 1.05 shortname: 017.10_1.05_thioacetone--ethene geometry: NCIA_Rep739x5:017.10_105 reference_value: 0.887 group: PS tags: "S-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 017.10 thioacetone ... ethene 1.10 curve: 017.10 curve_name: thioacetone ... ethene curve_x: 1.10 shortname: 017.10_1.10_thioacetone--ethene geometry: NCIA_Rep739x5:017.10_110 reference_value: 0.118 group: PS tags: "S-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 017.10 thioacetone ... ethene 1.15 curve: 017.10 curve_name: thioacetone ... ethene curve_x: 1.15 shortname: 017.10_1.15_thioacetone--ethene geometry: NCIA_Rep739x5:017.10_115 reference_value: -0.289 group: PS tags: "S-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 017.10 thioacetone ... ethene 1.25 curve: 017.10 curve_name: thioacetone ... ethene curve_x: 1.25 shortname: 017.10_1.25_thioacetone--ethene geometry: NCIA_Rep739x5:017.10_125 reference_value: -0.535 group: PS tags: "S-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 017.11 thioacetone ... ethyne(C) 1.00 curve: 017.11 curve_name: thioacetone ... ethyne(C) curve_x: 1.00 shortname: 017.11_1.00_thioacetone--ethyne_C geometry: NCIA_Rep739x5:017.11_100 reference_value: 2.171 group: PS tags: "S-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 017.11 thioacetone ... ethyne(C) 1.05 curve: 017.11 curve_name: thioacetone ... ethyne(C) curve_x: 1.05 shortname: 017.11_1.05_thioacetone--ethyne_C geometry: NCIA_Rep739x5:017.11_105 reference_value: 0.927 group: PS tags: "S-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 017.11 thioacetone ... ethyne(C) 1.10 curve: 017.11 curve_name: thioacetone ... ethyne(C) curve_x: 1.10 shortname: 017.11_1.10_thioacetone--ethyne_C geometry: NCIA_Rep739x5:017.11_110 reference_value: 0.225 group: PS tags: "S-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 017.11 thioacetone ... ethyne(C) 1.15 curve: 017.11 curve_name: thioacetone ... ethyne(C) curve_x: 1.15 shortname: 017.11_1.15_thioacetone--ethyne_C geometry: NCIA_Rep739x5:017.11_115 reference_value: -0.144 group: PS tags: "S-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 017.11 thioacetone ... ethyne(C) 1.25 curve: 017.11 curve_name: thioacetone ... ethyne(C) curve_x: 1.25 shortname: 017.11_1.25_thioacetone--ethyne_C geometry: NCIA_Rep739x5:017.11_125 reference_value: -0.367 group: PS tags: "S-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 017.12 thioacetone ... methane(C) 1.00 curve: 017.12 curve_name: thioacetone ... methane(C) curve_x: 1.00 shortname: 017.12_1.00_thioacetone--methane_C geometry: NCIA_Rep739x5:017.12_100 reference_value: 1.680 group: PS tags: "S-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 017.12 thioacetone ... methane(C) 1.05 curve: 017.12 curve_name: thioacetone ... methane(C) curve_x: 1.05 shortname: 017.12_1.05_thioacetone--methane_C geometry: NCIA_Rep739x5:017.12_105 reference_value: 0.494 group: PS tags: "S-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 017.12 thioacetone ... methane(C) 1.10 curve: 017.12 curve_name: thioacetone ... methane(C) curve_x: 1.10 shortname: 017.12_1.10_thioacetone--methane_C geometry: NCIA_Rep739x5:017.12_110 reference_value: -0.172 group: PS tags: "S-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 017.12 thioacetone ... methane(C) 1.15 curve: 017.12 curve_name: thioacetone ... methane(C) curve_x: 1.15 shortname: 017.12_1.15_thioacetone--methane_C geometry: NCIA_Rep739x5:017.12_115 reference_value: -0.513 group: PS tags: "S-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 017.12 thioacetone ... methane(C) 1.25 curve: 017.12 curve_name: thioacetone ... methane(C) curve_x: 1.25 shortname: 017.12_1.25_thioacetone--methane_C geometry: NCIA_Rep739x5:017.12_125 reference_value: -0.693 group: PS tags: "S-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 017.13 thiophene ... benzene 1.00 curve: 017.13 curve_name: thiophene ... benzene curve_x: 1.00 shortname: 017.13_1.00_thiophene--benzene geometry: NCIA_Rep739x5:017.13_100 reference_value: 2.547 group: PS tags: "S-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 017.13 thiophene ... benzene 1.05 curve: 017.13 curve_name: thiophene ... benzene curve_x: 1.05 shortname: 017.13_1.05_thiophene--benzene geometry: NCIA_Rep739x5:017.13_105 reference_value: 0.646 group: PS tags: "S-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 017.13 thiophene ... benzene 1.10 curve: 017.13 curve_name: thiophene ... benzene curve_x: 1.10 shortname: 017.13_1.10_thiophene--benzene geometry: NCIA_Rep739x5:017.13_110 reference_value: -0.438 group: PS tags: "S-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 017.13 thiophene ... benzene 1.15 curve: 017.13 curve_name: thiophene ... benzene curve_x: 1.15 shortname: 017.13_1.15_thiophene--benzene geometry: NCIA_Rep739x5:017.13_115 reference_value: -1.005 group: PS tags: "S-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 017.13 thiophene ... benzene 1.25 curve: 017.13 curve_name: thiophene ... benzene curve_x: 1.25 shortname: 017.13_1.25_thiophene--benzene geometry: NCIA_Rep739x5:017.13_125 reference_value: -1.305 group: PS tags: "S-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 017.14 thiophene ... ethene 1.00 curve: 017.14 curve_name: thiophene ... ethene curve_x: 1.00 shortname: 017.14_1.00_thiophene--ethene geometry: NCIA_Rep739x5:017.14_100 reference_value: 2.362 group: PS tags: "S-C,scaling1.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 017.14 thiophene ... ethene 1.05 curve: 017.14 curve_name: thiophene ... ethene curve_x: 1.05 shortname: 017.14_1.05_thiophene--ethene geometry: NCIA_Rep739x5:017.14_105 reference_value: 1.052 group: PS tags: "S-C,scaling1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 017.14 thiophene ... ethene 1.10 curve: 017.14 curve_name: thiophene ... ethene curve_x: 1.10 shortname: 017.14_1.10_thiophene--ethene geometry: NCIA_Rep739x5:017.14_110 reference_value: 0.285 group: PS tags: "S-C,scaling1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 017.14 thiophene ... ethene 1.15 curve: 017.14 curve_name: thiophene ... ethene curve_x: 1.15 shortname: 017.14_1.15_thiophene--ethene geometry: NCIA_Rep739x5:017.14_115 reference_value: -0.136 group: PS tags: "S-C,scaling1.15,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 017.14 thiophene ... ethene 1.25 curve: 017.14 curve_name: thiophene ... ethene curve_x: 1.25 shortname: 017.14_1.25_thiophene--ethene geometry: NCIA_Rep739x5:017.14_125 reference_value: -0.433 group: PS tags: "S-C,scaling1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 017.15 thiophene ... ethyne(C) 1.00 curve: 017.15 curve_name: thiophene ... ethyne(C) curve_x: 1.00 shortname: 017.15_1.00_thiophene--ethyne_C geometry: NCIA_Rep739x5:017.15_100 reference_value: 2.270 group: PS tags: "S-C,scaling1.00,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 017.15 thiophene ... ethyne(C) 1.05 curve: 017.15 curve_name: thiophene ... ethyne(C) curve_x: 1.05 shortname: 017.15_1.05_thiophene--ethyne_C geometry: NCIA_Rep739x5:017.15_105 reference_value: 0.997 group: PS tags: "S-C,scaling1.05,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 017.15 thiophene ... ethyne(C) 1.10 curve: 017.15 curve_name: thiophene ... ethyne(C) curve_x: 1.10 shortname: 017.15_1.10_thiophene--ethyne_C geometry: NCIA_Rep739x5:017.15_110 reference_value: 0.265 group: PS tags: "S-C,scaling1.10,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 017.15 thiophene ... ethyne(C) 1.15 curve: 017.15 curve_name: thiophene ... ethyne(C) curve_x: 1.15 shortname: 017.15_1.15_thiophene--ethyne_C geometry: NCIA_Rep739x5:017.15_115 reference_value: -0.131 group: PS tags: "S-C,scaling1.15,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 017.15 thiophene ... ethyne(C) 1.25 curve: 017.15 curve_name: thiophene ... ethyne(C) curve_x: 1.25 shortname: 017.15_1.25_thiophene--ethyne_C geometry: NCIA_Rep739x5:017.15_125 reference_value: -0.398 group: PS tags: "S-C,scaling1.25,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 017.16 thiophene ... methane(C) 1.00 curve: 017.16 curve_name: thiophene ... methane(C) curve_x: 1.00 shortname: 017.16_1.00_thiophene--methane_C geometry: NCIA_Rep739x5:017.16_100 reference_value: 1.957 group: PS tags: "S-C,scaling1.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 017.16 thiophene ... methane(C) 1.05 curve: 017.16 curve_name: thiophene ... methane(C) curve_x: 1.05 shortname: 017.16_1.05_thiophene--methane_C geometry: NCIA_Rep739x5:017.16_105 reference_value: 0.743 group: PS tags: "S-C,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 017.16 thiophene ... methane(C) 1.10 curve: 017.16 curve_name: thiophene ... methane(C) curve_x: 1.10 shortname: 017.16_1.10_thiophene--methane_C geometry: NCIA_Rep739x5:017.16_110 reference_value: 0.048 group: PS tags: "S-C,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 017.16 thiophene ... methane(C) 1.15 curve: 017.16 curve_name: thiophene ... methane(C) curve_x: 1.15 shortname: 017.16_1.15_thiophene--methane_C geometry: NCIA_Rep739x5:017.16_115 reference_value: -0.323 group: PS tags: "S-C,scaling1.15,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 017.16 thiophene ... methane(C) 1.25 curve: 017.16 curve_name: thiophene ... methane(C) curve_x: 1.25 shortname: 017.16_1.25_thiophene--methane_C geometry: NCIA_Rep739x5:017.16_125 reference_value: -0.558 group: PS tags: "S-C,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 018.01 hydrogen sulfide ... ammonia 1.00 curve: 018.01 curve_name: hydrogen sulfide ... ammonia curve_x: 1.00 shortname: 018.01_1.00_hydrogen_sulfide--ammonia geometry: NCIA_Rep739x5:018.01_100 reference_value: 2.495 group: PS tags: "S-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 018.01 hydrogen sulfide ... ammonia 1.05 curve: 018.01 curve_name: hydrogen sulfide ... ammonia curve_x: 1.05 shortname: 018.01_1.05_hydrogen_sulfide--ammonia geometry: NCIA_Rep739x5:018.01_105 reference_value: 1.441 group: PS tags: "S-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 018.01 hydrogen sulfide ... ammonia 1.10 curve: 018.01 curve_name: hydrogen sulfide ... ammonia curve_x: 1.10 shortname: 018.01_1.10_hydrogen_sulfide--ammonia geometry: NCIA_Rep739x5:018.01_110 reference_value: 0.823 group: PS tags: "S-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 018.01 hydrogen sulfide ... ammonia 1.15 curve: 018.01 curve_name: hydrogen sulfide ... ammonia curve_x: 1.15 shortname: 018.01_1.15_hydrogen_sulfide--ammonia geometry: NCIA_Rep739x5:018.01_115 reference_value: 0.473 group: PS tags: "S-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 018.01 hydrogen sulfide ... ammonia 1.25 curve: 018.01 curve_name: hydrogen sulfide ... ammonia curve_x: 1.25 shortname: 018.01_1.25_hydrogen_sulfide--ammonia geometry: NCIA_Rep739x5:018.01_125 reference_value: 0.189 group: PS tags: "S-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 018.02 hydrogen sulfide ... hydrogen cyanide 1.00 curve: 018.02 curve_name: hydrogen sulfide ... hydrogen cyanide curve_x: 1.00 shortname: 018.02_1.00_hydrogen_sulfide--hydrogen_cyanide geometry: NCIA_Rep739x5:018.02_100 reference_value: 2.185 group: PS tags: "S-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.02 hydrogen sulfide ... hydrogen cyanide 1.05 curve: 018.02 curve_name: hydrogen sulfide ... hydrogen cyanide curve_x: 1.05 shortname: 018.02_1.05_hydrogen_sulfide--hydrogen_cyanide geometry: NCIA_Rep739x5:018.02_105 reference_value: 1.216 group: PS tags: "S-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.02 hydrogen sulfide ... hydrogen cyanide 1.10 curve: 018.02 curve_name: hydrogen sulfide ... hydrogen cyanide curve_x: 1.10 shortname: 018.02_1.10_hydrogen_sulfide--hydrogen_cyanide geometry: NCIA_Rep739x5:018.02_110 reference_value: 0.670 group: PS tags: "S-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.02 hydrogen sulfide ... hydrogen cyanide 1.15 curve: 018.02 curve_name: hydrogen sulfide ... hydrogen cyanide curve_x: 1.15 shortname: 018.02_1.15_hydrogen_sulfide--hydrogen_cyanide geometry: NCIA_Rep739x5:018.02_115 reference_value: 0.378 group: PS tags: "S-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.02 hydrogen sulfide ... hydrogen cyanide 1.25 curve: 018.02 curve_name: hydrogen sulfide ... hydrogen cyanide curve_x: 1.25 shortname: 018.02_1.25_hydrogen_sulfide--hydrogen_cyanide geometry: NCIA_Rep739x5:018.02_125 reference_value: 0.166 group: PS tags: "S-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.03 methanethiol ... ammonia 1.00 curve: 018.03 curve_name: methanethiol ... ammonia curve_x: 1.00 shortname: 018.03_1.00_methanethiol--ammonia geometry: NCIA_Rep739x5:018.03_100 reference_value: 2.392 group: PS tags: "S-N,scaling1.00,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 018.03 methanethiol ... ammonia 1.05 curve: 018.03 curve_name: methanethiol ... ammonia curve_x: 1.05 shortname: 018.03_1.05_methanethiol--ammonia geometry: NCIA_Rep739x5:018.03_105 reference_value: 1.571 group: PS tags: "S-N,scaling1.05,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 018.03 methanethiol ... ammonia 1.10 curve: 018.03 curve_name: methanethiol ... ammonia curve_x: 1.10 shortname: 018.03_1.10_methanethiol--ammonia geometry: NCIA_Rep739x5:018.03_110 reference_value: 1.086 group: PS tags: "S-N,scaling1.10,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 018.03 methanethiol ... ammonia 1.15 curve: 018.03 curve_name: methanethiol ... ammonia curve_x: 1.15 shortname: 018.03_1.15_methanethiol--ammonia geometry: NCIA_Rep739x5:018.03_115 reference_value: 0.803 group: PS tags: "S-N,scaling1.15,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 018.03 methanethiol ... ammonia 1.25 curve: 018.03 curve_name: methanethiol ... ammonia curve_x: 1.25 shortname: 018.03_1.25_methanethiol--ammonia geometry: NCIA_Rep739x5:018.03_125 reference_value: 0.545 group: PS tags: "S-N,scaling1.25,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 018.04 methanethiol ... hydrogen cyanide 1.00 curve: 018.04 curve_name: methanethiol ... hydrogen cyanide curve_x: 1.00 shortname: 018.04_1.00_methanethiol--hydrogen_cyanide geometry: NCIA_Rep739x5:018.04_100 reference_value: 2.222 group: PS tags: "S-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 018.04 methanethiol ... hydrogen cyanide 1.05 curve: 018.04 curve_name: methanethiol ... hydrogen cyanide curve_x: 1.05 shortname: 018.04_1.05_methanethiol--hydrogen_cyanide geometry: NCIA_Rep739x5:018.04_105 reference_value: 1.420 group: PS tags: "S-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 018.04 methanethiol ... hydrogen cyanide 1.10 curve: 018.04 curve_name: methanethiol ... hydrogen cyanide curve_x: 1.10 shortname: 018.04_1.10_methanethiol--hydrogen_cyanide geometry: NCIA_Rep739x5:018.04_110 reference_value: 0.964 group: PS tags: "S-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 018.04 methanethiol ... hydrogen cyanide 1.15 curve: 018.04 curve_name: methanethiol ... hydrogen cyanide curve_x: 1.15 shortname: 018.04_1.15_methanethiol--hydrogen_cyanide geometry: NCIA_Rep739x5:018.04_115 reference_value: 0.711 group: PS tags: "S-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 018.04 methanethiol ... hydrogen cyanide 1.25 curve: 018.04 curve_name: methanethiol ... hydrogen cyanide curve_x: 1.25 shortname: 018.04_1.25_methanethiol--hydrogen_cyanide geometry: NCIA_Rep739x5:018.04_125 reference_value: 0.502 group: PS tags: "S-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 018.05 methylamine ... hydrogen sulfide 1.00 curve: 018.05 curve_name: methylamine ... hydrogen sulfide curve_x: 1.00 shortname: 018.05_1.00_methylamine--hydrogen_sulfide geometry: NCIA_Rep739x5:018.05_100 reference_value: 2.626 group: PS tags: "S-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.05 methylamine ... hydrogen sulfide 1.05 curve: 018.05 curve_name: methylamine ... hydrogen sulfide curve_x: 1.05 shortname: 018.05_1.05_methylamine--hydrogen_sulfide geometry: NCIA_Rep739x5:018.05_105 reference_value: 1.427 group: PS tags: "S-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.05 methylamine ... hydrogen sulfide 1.10 curve: 018.05 curve_name: methylamine ... hydrogen sulfide curve_x: 1.10 shortname: 018.05_1.10_methylamine--hydrogen_sulfide geometry: NCIA_Rep739x5:018.05_110 reference_value: 0.723 group: PS tags: "S-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.05 methylamine ... hydrogen sulfide 1.15 curve: 018.05 curve_name: methylamine ... hydrogen sulfide curve_x: 1.15 shortname: 018.05_1.15_methylamine--hydrogen_sulfide geometry: NCIA_Rep739x5:018.05_115 reference_value: 0.327 group: PS tags: "S-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.05 methylamine ... hydrogen sulfide 1.25 curve: 018.05 curve_name: methylamine ... hydrogen sulfide curve_x: 1.25 shortname: 018.05_1.25_methylamine--hydrogen_sulfide geometry: NCIA_Rep739x5:018.05_125 reference_value: 0.022 group: PS tags: "S-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.06 methylamine ... methanethiol 1.00 curve: 018.06 curve_name: methylamine ... methanethiol curve_x: 1.00 shortname: 018.06_1.00_methylamine--methanethiol geometry: NCIA_Rep739x5:018.06_100 reference_value: 2.666 group: PS tags: "S-N,scaling1.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 018.06 methylamine ... methanethiol 1.05 curve: 018.06 curve_name: methylamine ... methanethiol curve_x: 1.05 shortname: 018.06_1.05_methylamine--methanethiol geometry: NCIA_Rep739x5:018.06_105 reference_value: 1.631 group: PS tags: "S-N,scaling1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 018.06 methylamine ... methanethiol 1.10 curve: 018.06 curve_name: methylamine ... methanethiol curve_x: 1.10 shortname: 018.06_1.10_methylamine--methanethiol geometry: NCIA_Rep739x5:018.06_110 reference_value: 1.021 group: PS tags: "S-N,scaling1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 018.06 methylamine ... methanethiol 1.15 curve: 018.06 curve_name: methylamine ... methanethiol curve_x: 1.15 shortname: 018.06_1.15_methylamine--methanethiol geometry: NCIA_Rep739x5:018.06_115 reference_value: 0.670 group: PS tags: "S-N,scaling1.15,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 018.06 methylamine ... methanethiol 1.25 curve: 018.06 curve_name: methylamine ... methanethiol curve_x: 1.25 shortname: 018.06_1.25_methylamine--methanethiol geometry: NCIA_Rep739x5:018.06_125 reference_value: 0.374 group: PS tags: "S-N,scaling1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 018.07 nitromethane ... hydrogen sulfide 1.00 curve: 018.07 curve_name: nitromethane ... hydrogen sulfide curve_x: 1.00 shortname: 018.07_1.00_nitromethane--hydrogen_sulfide geometry: NCIA_Rep739x5:018.07_100 reference_value: 1.437 group: PS tags: "S-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 018.07 nitromethane ... hydrogen sulfide 1.05 curve: 018.07 curve_name: nitromethane ... hydrogen sulfide curve_x: 1.05 shortname: 018.07_1.05_nitromethane--hydrogen_sulfide geometry: NCIA_Rep739x5:018.07_105 reference_value: -0.010 group: PS tags: "S-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 018.07 nitromethane ... hydrogen sulfide 1.10 curve: 018.07 curve_name: nitromethane ... hydrogen sulfide curve_x: 1.10 shortname: 018.07_1.10_nitromethane--hydrogen_sulfide geometry: NCIA_Rep739x5:018.07_110 reference_value: -0.750 group: PS tags: "S-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 018.07 nitromethane ... hydrogen sulfide 1.15 curve: 018.07 curve_name: nitromethane ... hydrogen sulfide curve_x: 1.15 shortname: 018.07_1.15_nitromethane--hydrogen_sulfide geometry: NCIA_Rep739x5:018.07_115 reference_value: -1.070 group: PS tags: "S-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 018.07 nitromethane ... hydrogen sulfide 1.25 curve: 018.07 curve_name: nitromethane ... hydrogen sulfide curve_x: 1.25 shortname: 018.07_1.25_nitromethane--hydrogen_sulfide geometry: NCIA_Rep739x5:018.07_125 reference_value: -1.114 group: PS tags: "S-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 018.08 nitromethane ... methanethiol 1.00 curve: 018.08 curve_name: nitromethane ... methanethiol curve_x: 1.00 shortname: 018.08_1.00_nitromethane--methanethiol geometry: NCIA_Rep739x5:018.08_100 reference_value: 1.215 group: PS tags: "S-N,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.08 nitromethane ... methanethiol 1.05 curve: 018.08 curve_name: nitromethane ... methanethiol curve_x: 1.05 shortname: 018.08_1.05_nitromethane--methanethiol geometry: NCIA_Rep739x5:018.08_105 reference_value: -0.428 group: PS tags: "S-N,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.08 nitromethane ... methanethiol 1.10 curve: 018.08 curve_name: nitromethane ... methanethiol curve_x: 1.10 shortname: 018.08_1.10_nitromethane--methanethiol geometry: NCIA_Rep739x5:018.08_110 reference_value: -1.276 group: PS tags: "S-N,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.08 nitromethane ... methanethiol 1.15 curve: 018.08 curve_name: nitromethane ... methanethiol curve_x: 1.15 shortname: 018.08_1.15_nitromethane--methanethiol geometry: NCIA_Rep739x5:018.08_115 reference_value: -1.643 group: PS tags: "S-N,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.08 nitromethane ... methanethiol 1.25 curve: 018.08 curve_name: nitromethane ... methanethiol curve_x: 1.25 shortname: 018.08_1.25_nitromethane--methanethiol geometry: NCIA_Rep739x5:018.08_125 reference_value: -1.677 group: PS tags: "S-N,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.09 pyridine ... hydrogen sulfide 1.00 curve: 018.09 curve_name: pyridine ... hydrogen sulfide curve_x: 1.00 shortname: 018.09_1.00_pyridine--hydrogen_sulfide geometry: NCIA_Rep739x5:018.09_100 reference_value: 2.706 group: PS tags: "S-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.09 pyridine ... hydrogen sulfide 1.05 curve: 018.09 curve_name: pyridine ... hydrogen sulfide curve_x: 1.05 shortname: 018.09_1.05_pyridine--hydrogen_sulfide geometry: NCIA_Rep739x5:018.09_105 reference_value: 1.325 group: PS tags: "S-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.09 pyridine ... hydrogen sulfide 1.10 curve: 018.09 curve_name: pyridine ... hydrogen sulfide curve_x: 1.10 shortname: 018.09_1.10_pyridine--hydrogen_sulfide geometry: NCIA_Rep739x5:018.09_110 reference_value: 0.523 group: PS tags: "S-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.09 pyridine ... hydrogen sulfide 1.15 curve: 018.09 curve_name: pyridine ... hydrogen sulfide curve_x: 1.15 shortname: 018.09_1.15_pyridine--hydrogen_sulfide geometry: NCIA_Rep739x5:018.09_115 reference_value: 0.085 group: PS tags: "S-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.09 pyridine ... hydrogen sulfide 1.25 curve: 018.09 curve_name: pyridine ... hydrogen sulfide curve_x: 1.25 shortname: 018.09_1.25_pyridine--hydrogen_sulfide geometry: NCIA_Rep739x5:018.09_125 reference_value: -0.224 group: PS tags: "S-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.10 pyridine ... methanethiol 1.00 curve: 018.10 curve_name: pyridine ... methanethiol curve_x: 1.00 shortname: 018.10_1.00_pyridine--methanethiol geometry: NCIA_Rep739x5:018.10_100 reference_value: 2.508 group: PS tags: "S-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 018.10 pyridine ... methanethiol 1.05 curve: 018.10 curve_name: pyridine ... methanethiol curve_x: 1.05 shortname: 018.10_1.05_pyridine--methanethiol geometry: NCIA_Rep739x5:018.10_105 reference_value: 1.385 group: PS tags: "S-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 018.10 pyridine ... methanethiol 1.10 curve: 018.10 curve_name: pyridine ... methanethiol curve_x: 1.10 shortname: 018.10_1.10_pyridine--methanethiol geometry: NCIA_Rep739x5:018.10_110 reference_value: 0.740 group: PS tags: "S-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 018.10 pyridine ... methanethiol 1.15 curve: 018.10 curve_name: pyridine ... methanethiol curve_x: 1.15 shortname: 018.10_1.15_pyridine--methanethiol geometry: NCIA_Rep739x5:018.10_115 reference_value: 0.389 group: PS tags: "S-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 018.10 pyridine ... methanethiol 1.25 curve: 018.10 curve_name: pyridine ... methanethiol curve_x: 1.25 shortname: 018.10_1.25_pyridine--methanethiol geometry: NCIA_Rep739x5:018.10_125 reference_value: 0.134 group: PS tags: "S-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 018.11 thioacetone ... ammonia 1.00 curve: 018.11 curve_name: thioacetone ... ammonia curve_x: 1.00 shortname: 018.11_1.00_thioacetone--ammonia geometry: NCIA_Rep739x5:018.11_100 reference_value: 2.276 group: PS tags: "S-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.11 thioacetone ... ammonia 1.05 curve: 018.11 curve_name: thioacetone ... ammonia curve_x: 1.05 shortname: 018.11_1.05_thioacetone--ammonia geometry: NCIA_Rep739x5:018.11_105 reference_value: 1.212 group: PS tags: "S-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.11 thioacetone ... ammonia 1.10 curve: 018.11 curve_name: thioacetone ... ammonia curve_x: 1.10 shortname: 018.11_1.10_thioacetone--ammonia geometry: NCIA_Rep739x5:018.11_110 reference_value: 0.612 group: PS tags: "S-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.11 thioacetone ... ammonia 1.15 curve: 018.11 curve_name: thioacetone ... ammonia curve_x: 1.15 shortname: 018.11_1.15_thioacetone--ammonia geometry: NCIA_Rep739x5:018.11_115 reference_value: 0.298 group: PS tags: "S-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.11 thioacetone ... ammonia 1.25 curve: 018.11 curve_name: thioacetone ... ammonia curve_x: 1.25 shortname: 018.11_1.25_thioacetone--ammonia geometry: NCIA_Rep739x5:018.11_125 reference_value: 0.109 group: PS tags: "S-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.12 thioacetone ... hydrogen cyanide 1.00 curve: 018.12 curve_name: thioacetone ... hydrogen cyanide curve_x: 1.00 shortname: 018.12_1.00_thioacetone--hydrogen_cyanide geometry: NCIA_Rep739x5:018.12_100 reference_value: 2.082 group: PS tags: "S-N,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.12 thioacetone ... hydrogen cyanide 1.05 curve: 018.12 curve_name: thioacetone ... hydrogen cyanide curve_x: 1.05 shortname: 018.12_1.05_thioacetone--hydrogen_cyanide geometry: NCIA_Rep739x5:018.12_105 reference_value: 1.170 group: PS tags: "S-N,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.12 thioacetone ... hydrogen cyanide 1.10 curve: 018.12 curve_name: thioacetone ... hydrogen cyanide curve_x: 1.10 shortname: 018.12_1.10_thioacetone--hydrogen_cyanide geometry: NCIA_Rep739x5:018.12_110 reference_value: 0.675 group: PS tags: "S-N,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.12 thioacetone ... hydrogen cyanide 1.15 curve: 018.12 curve_name: thioacetone ... hydrogen cyanide curve_x: 1.15 shortname: 018.12_1.15_thioacetone--hydrogen_cyanide geometry: NCIA_Rep739x5:018.12_115 reference_value: 0.428 group: PS tags: "S-N,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.12 thioacetone ... hydrogen cyanide 1.25 curve: 018.12 curve_name: thioacetone ... hydrogen cyanide curve_x: 1.25 shortname: 018.12_1.25_thioacetone--hydrogen_cyanide geometry: NCIA_Rep739x5:018.12_125 reference_value: 0.292 group: PS tags: "S-N,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.13 thioacetone ... methylamine 1.00 curve: 018.13 curve_name: thioacetone ... methylamine curve_x: 1.00 shortname: 018.13_1.00_thioacetone--methylamine geometry: NCIA_Rep739x5:018.13_100 reference_value: 2.382 group: PS tags: "S-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 018.13 thioacetone ... methylamine 1.05 curve: 018.13 curve_name: thioacetone ... methylamine curve_x: 1.05 shortname: 018.13_1.05_thioacetone--methylamine geometry: NCIA_Rep739x5:018.13_105 reference_value: 1.098 group: PS tags: "S-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 018.13 thioacetone ... methylamine 1.10 curve: 018.13 curve_name: thioacetone ... methylamine curve_x: 1.10 shortname: 018.13_1.10_thioacetone--methylamine geometry: NCIA_Rep739x5:018.13_110 reference_value: 0.366 group: PS tags: "S-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 018.13 thioacetone ... methylamine 1.15 curve: 018.13 curve_name: thioacetone ... methylamine curve_x: 1.15 shortname: 018.13_1.15_thioacetone--methylamine geometry: NCIA_Rep739x5:018.13_115 reference_value: -0.017 group: PS tags: "S-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 018.13 thioacetone ... methylamine 1.25 curve: 018.13 curve_name: thioacetone ... methylamine curve_x: 1.25 shortname: 018.13_1.25_thioacetone--methylamine geometry: NCIA_Rep739x5:018.13_125 reference_value: -0.233 group: PS tags: "S-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 018.14 thioacetone ... nitromethane 1.00 curve: 018.14 curve_name: thioacetone ... nitromethane curve_x: 1.00 shortname: 018.14_1.00_thioacetone--nitromethane geometry: NCIA_Rep739x5:018.14_100 reference_value: 1.207 group: PS tags: "S-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 018.14 thioacetone ... nitromethane 1.05 curve: 018.14 curve_name: thioacetone ... nitromethane curve_x: 1.05 shortname: 018.14_1.05_thioacetone--nitromethane geometry: NCIA_Rep739x5:018.14_105 reference_value: -0.269 group: PS tags: "S-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 018.14 thioacetone ... nitromethane 1.10 curve: 018.14 curve_name: thioacetone ... nitromethane curve_x: 1.10 shortname: 018.14_1.10_thioacetone--nitromethane geometry: NCIA_Rep739x5:018.14_110 reference_value: -1.025 group: PS tags: "S-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 018.14 thioacetone ... nitromethane 1.15 curve: 018.14 curve_name: thioacetone ... nitromethane curve_x: 1.15 shortname: 018.14_1.15_thioacetone--nitromethane geometry: NCIA_Rep739x5:018.14_115 reference_value: -1.351 group: PS tags: "S-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 018.14 thioacetone ... nitromethane 1.25 curve: 018.14 curve_name: thioacetone ... nitromethane curve_x: 1.25 shortname: 018.14_1.25_thioacetone--nitromethane geometry: NCIA_Rep739x5:018.14_125 reference_value: -1.385 group: PS tags: "S-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 018.15 thioacetone ... pyridine 1.00 curve: 018.15 curve_name: thioacetone ... pyridine curve_x: 1.00 shortname: 018.15_1.00_thioacetone--pyridine geometry: NCIA_Rep739x5:018.15_100 reference_value: 2.434 group: PS tags: "S-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 018.15 thioacetone ... pyridine 1.05 curve: 018.15 curve_name: thioacetone ... pyridine curve_x: 1.05 shortname: 018.15_1.05_thioacetone--pyridine geometry: NCIA_Rep739x5:018.15_105 reference_value: 1.022 group: PS tags: "S-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 018.15 thioacetone ... pyridine 1.10 curve: 018.15 curve_name: thioacetone ... pyridine curve_x: 1.10 shortname: 018.15_1.10_thioacetone--pyridine geometry: NCIA_Rep739x5:018.15_110 reference_value: 0.221 group: PS tags: "S-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 018.15 thioacetone ... pyridine 1.15 curve: 018.15 curve_name: thioacetone ... pyridine curve_x: 1.15 shortname: 018.15_1.15_thioacetone--pyridine geometry: NCIA_Rep739x5:018.15_115 reference_value: -0.194 group: PS tags: "S-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 018.15 thioacetone ... pyridine 1.25 curve: 018.15 curve_name: thioacetone ... pyridine curve_x: 1.25 shortname: 018.15_1.25_thioacetone--pyridine geometry: NCIA_Rep739x5:018.15_125 reference_value: -0.410 group: PS tags: "S-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 018.16 thiophene ... ammonia 1.00 curve: 018.16 curve_name: thiophene ... ammonia curve_x: 1.00 shortname: 018.16_1.00_thiophene--ammonia geometry: NCIA_Rep739x5:018.16_100 reference_value: 2.415 group: PS tags: "S-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 018.16 thiophene ... ammonia 1.05 curve: 018.16 curve_name: thiophene ... ammonia curve_x: 1.05 shortname: 018.16_1.05_thiophene--ammonia geometry: NCIA_Rep739x5:018.16_105 reference_value: 1.282 group: PS tags: "S-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 018.16 thiophene ... ammonia 1.10 curve: 018.16 curve_name: thiophene ... ammonia curve_x: 1.10 shortname: 018.16_1.10_thiophene--ammonia geometry: NCIA_Rep739x5:018.16_110 reference_value: 0.618 group: PS tags: "S-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 018.16 thiophene ... ammonia 1.15 curve: 018.16 curve_name: thiophene ... ammonia curve_x: 1.15 shortname: 018.16_1.15_thiophene--ammonia geometry: NCIA_Rep739x5:018.16_115 reference_value: 0.246 group: PS tags: "S-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 018.16 thiophene ... ammonia 1.25 curve: 018.16 curve_name: thiophene ... ammonia curve_x: 1.25 shortname: 018.16_1.25_thiophene--ammonia geometry: NCIA_Rep739x5:018.16_125 reference_value: -0.044 group: PS tags: "S-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 018.17 thiophene ... hydrogen cyanide 1.00 curve: 018.17 curve_name: thiophene ... hydrogen cyanide curve_x: 1.00 shortname: 018.17_1.00_thiophene--hydrogen_cyanide geometry: NCIA_Rep739x5:018.17_100 reference_value: 2.133 group: PS tags: "S-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 018.17 thiophene ... hydrogen cyanide 1.05 curve: 018.17 curve_name: thiophene ... hydrogen cyanide curve_x: 1.05 shortname: 018.17_1.05_thiophene--hydrogen_cyanide geometry: NCIA_Rep739x5:018.17_105 reference_value: 1.048 group: PS tags: "S-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 018.17 thiophene ... hydrogen cyanide 1.10 curve: 018.17 curve_name: thiophene ... hydrogen cyanide curve_x: 1.10 shortname: 018.17_1.10_thiophene--hydrogen_cyanide geometry: NCIA_Rep739x5:018.17_110 reference_value: 0.440 group: PS tags: "S-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 018.17 thiophene ... hydrogen cyanide 1.15 curve: 018.17 curve_name: thiophene ... hydrogen cyanide curve_x: 1.15 shortname: 018.17_1.15_thiophene--hydrogen_cyanide geometry: NCIA_Rep739x5:018.17_115 reference_value: 0.116 group: PS tags: "S-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 018.17 thiophene ... hydrogen cyanide 1.25 curve: 018.17 curve_name: thiophene ... hydrogen cyanide curve_x: 1.25 shortname: 018.17_1.25_thiophene--hydrogen_cyanide geometry: NCIA_Rep739x5:018.17_125 reference_value: -0.106 group: PS tags: "S-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 018.18 thiophene ... methylamine 1.00 curve: 018.18 curve_name: thiophene ... methylamine curve_x: 1.00 shortname: 018.18_1.00_thiophene--methylamine geometry: NCIA_Rep739x5:018.18_100 reference_value: 2.482 group: PS tags: "S-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 018.18 thiophene ... methylamine 1.05 curve: 018.18 curve_name: thiophene ... methylamine curve_x: 1.05 shortname: 018.18_1.05_thiophene--methylamine geometry: NCIA_Rep739x5:018.18_105 reference_value: 1.218 group: PS tags: "S-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 018.18 thiophene ... methylamine 1.10 curve: 018.18 curve_name: thiophene ... methylamine curve_x: 1.10 shortname: 018.18_1.10_thiophene--methylamine geometry: NCIA_Rep739x5:018.18_110 reference_value: 0.480 group: PS tags: "S-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 018.18 thiophene ... methylamine 1.15 curve: 018.18 curve_name: thiophene ... methylamine curve_x: 1.15 shortname: 018.18_1.15_thiophene--methylamine geometry: NCIA_Rep739x5:018.18_115 reference_value: 0.070 group: PS tags: "S-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 018.18 thiophene ... methylamine 1.25 curve: 018.18 curve_name: thiophene ... methylamine curve_x: 1.25 shortname: 018.18_1.25_thiophene--methylamine geometry: NCIA_Rep739x5:018.18_125 reference_value: -0.231 group: PS tags: "S-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 018.19 thiophene ... nitromethane 1.00 curve: 018.19 curve_name: thiophene ... nitromethane curve_x: 1.00 shortname: 018.19_1.00_thiophene--nitromethane geometry: NCIA_Rep739x5:018.19_100 reference_value: 1.268 group: PS tags: "S-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 018.19 thiophene ... nitromethane 1.05 curve: 018.19 curve_name: thiophene ... nitromethane curve_x: 1.05 shortname: 018.19_1.05_thiophene--nitromethane geometry: NCIA_Rep739x5:018.19_105 reference_value: -0.410 group: PS tags: "S-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 018.19 thiophene ... nitromethane 1.10 curve: 018.19 curve_name: thiophene ... nitromethane curve_x: 1.10 shortname: 018.19_1.10_thiophene--nitromethane geometry: NCIA_Rep739x5:018.19_110 reference_value: -1.272 group: PS tags: "S-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 018.19 thiophene ... nitromethane 1.15 curve: 018.19 curve_name: thiophene ... nitromethane curve_x: 1.15 shortname: 018.19_1.15_thiophene--nitromethane geometry: NCIA_Rep739x5:018.19_115 reference_value: -1.642 group: PS tags: "S-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 018.19 thiophene ... nitromethane 1.25 curve: 018.19 curve_name: thiophene ... nitromethane curve_x: 1.25 shortname: 018.19_1.25_thiophene--nitromethane geometry: NCIA_Rep739x5:018.19_125 reference_value: -1.659 group: PS tags: "S-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 018.20 thiophene ... pyridine 1.00 curve: 018.20 curve_name: thiophene ... pyridine curve_x: 1.00 shortname: 018.20_1.00_thiophene--pyridine geometry: NCIA_Rep739x5:018.20_100 reference_value: 2.511 group: PS tags: "S-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.20 thiophene ... pyridine 1.05 curve: 018.20 curve_name: thiophene ... pyridine curve_x: 1.05 shortname: 018.20_1.05_thiophene--pyridine geometry: NCIA_Rep739x5:018.20_105 reference_value: 1.103 group: PS tags: "S-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.20 thiophene ... pyridine 1.10 curve: 018.20 curve_name: thiophene ... pyridine curve_x: 1.10 shortname: 018.20_1.10_thiophene--pyridine geometry: NCIA_Rep739x5:018.20_110 reference_value: 0.290 group: PS tags: "S-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.20 thiophene ... pyridine 1.15 curve: 018.20 curve_name: thiophene ... pyridine curve_x: 1.15 shortname: 018.20_1.15_thiophene--pyridine geometry: NCIA_Rep739x5:018.20_115 reference_value: -0.153 group: PS tags: "S-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 018.20 thiophene ... pyridine 1.25 curve: 018.20 curve_name: thiophene ... pyridine curve_x: 1.25 shortname: 018.20_1.25_thiophene--pyridine geometry: NCIA_Rep739x5:018.20_125 reference_value: -0.455 group: PS tags: "S-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 019.01 hydrogen sulfide ... acetone 1.00 curve: 019.01 curve_name: hydrogen sulfide ... acetone curve_x: 1.00 shortname: 019.01_1.00_hydrogen_sulfide--acetone geometry: NCIA_Rep739x5:019.01_100 reference_value: 2.057 group: PS tags: "S-O,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 019.01 hydrogen sulfide ... acetone 1.05 curve: 019.01 curve_name: hydrogen sulfide ... acetone curve_x: 1.05 shortname: 019.01_1.05_hydrogen_sulfide--acetone geometry: NCIA_Rep739x5:019.01_105 reference_value: 1.068 group: PS tags: "S-O,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 019.01 hydrogen sulfide ... acetone 1.10 curve: 019.01 curve_name: hydrogen sulfide ... acetone curve_x: 1.10 shortname: 019.01_1.10_hydrogen_sulfide--acetone geometry: NCIA_Rep739x5:019.01_110 reference_value: 0.525 group: PS tags: "S-O,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 019.01 hydrogen sulfide ... acetone 1.15 curve: 019.01 curve_name: hydrogen sulfide ... acetone curve_x: 1.15 shortname: 019.01_1.15_hydrogen_sulfide--acetone geometry: NCIA_Rep739x5:019.01_115 reference_value: 0.247 group: PS tags: "S-O,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 019.01 hydrogen sulfide ... acetone 1.25 curve: 019.01 curve_name: hydrogen sulfide ... acetone curve_x: 1.25 shortname: 019.01_1.25_hydrogen_sulfide--acetone geometry: NCIA_Rep739x5:019.01_125 reference_value: 0.073 group: PS tags: "S-O,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 019.02 hydrogen sulfide ... furan 1.00 curve: 019.02 curve_name: hydrogen sulfide ... furan curve_x: 1.00 shortname: 019.02_1.00_hydrogen_sulfide--furan geometry: NCIA_Rep739x5:019.02_100 reference_value: 2.151 group: PS tags: "S-O,scaling1.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 019.02 hydrogen sulfide ... furan 1.05 curve: 019.02 curve_name: hydrogen sulfide ... furan curve_x: 1.05 shortname: 019.02_1.05_hydrogen_sulfide--furan geometry: NCIA_Rep739x5:019.02_105 reference_value: 0.841 group: PS tags: "S-O,scaling1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 019.02 hydrogen sulfide ... furan 1.10 curve: 019.02 curve_name: hydrogen sulfide ... furan curve_x: 1.10 shortname: 019.02_1.10_hydrogen_sulfide--furan geometry: NCIA_Rep739x5:019.02_110 reference_value: 0.108 group: PS tags: "S-O,scaling1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 019.02 hydrogen sulfide ... furan 1.15 curve: 019.02 curve_name: hydrogen sulfide ... furan curve_x: 1.15 shortname: 019.02_1.15_hydrogen_sulfide--furan geometry: NCIA_Rep739x5:019.02_115 reference_value: -0.272 group: PS tags: "S-O,scaling1.15,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 019.02 hydrogen sulfide ... furan 1.25 curve: 019.02 curve_name: hydrogen sulfide ... furan curve_x: 1.25 shortname: 019.02_1.25_hydrogen_sulfide--furan geometry: NCIA_Rep739x5:019.02_125 reference_value: -0.497 group: PS tags: "S-O,scaling1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 019.03 methanethiol ... acetone 1.00 curve: 019.03 curve_name: methanethiol ... acetone curve_x: 1.00 shortname: 019.03_1.00_methanethiol--acetone geometry: NCIA_Rep739x5:019.03_100 reference_value: 2.042 group: PS tags: "S-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 019.03 methanethiol ... acetone 1.05 curve: 019.03 curve_name: methanethiol ... acetone curve_x: 1.05 shortname: 019.03_1.05_methanethiol--acetone geometry: NCIA_Rep739x5:019.03_105 reference_value: 1.282 group: PS tags: "S-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 019.03 methanethiol ... acetone 1.10 curve: 019.03 curve_name: methanethiol ... acetone curve_x: 1.10 shortname: 019.03_1.10_methanethiol--acetone geometry: NCIA_Rep739x5:019.03_110 reference_value: 0.864 group: PS tags: "S-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 019.03 methanethiol ... acetone 1.15 curve: 019.03 curve_name: methanethiol ... acetone curve_x: 1.15 shortname: 019.03_1.15_methanethiol--acetone geometry: NCIA_Rep739x5:019.03_115 reference_value: 0.644 group: PS tags: "S-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 019.03 methanethiol ... acetone 1.25 curve: 019.03 curve_name: methanethiol ... acetone curve_x: 1.25 shortname: 019.03_1.25_methanethiol--acetone geometry: NCIA_Rep739x5:019.03_125 reference_value: 0.483 group: PS tags: "S-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 019.04 methanethiol ... furan 1.00 curve: 019.04 curve_name: methanethiol ... furan curve_x: 1.00 shortname: 019.04_1.00_methanethiol--furan geometry: NCIA_Rep739x5:019.04_100 reference_value: 2.211 group: PS tags: "S-O,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 019.04 methanethiol ... furan 1.05 curve: 019.04 curve_name: methanethiol ... furan curve_x: 1.05 shortname: 019.04_1.05_methanethiol--furan geometry: NCIA_Rep739x5:019.04_105 reference_value: 0.951 group: PS tags: "S-O,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 019.04 methanethiol ... furan 1.10 curve: 019.04 curve_name: methanethiol ... furan curve_x: 1.10 shortname: 019.04_1.10_methanethiol--furan geometry: NCIA_Rep739x5:019.04_110 reference_value: 0.242 group: PS tags: "S-O,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 019.04 methanethiol ... furan 1.15 curve: 019.04 curve_name: methanethiol ... furan curve_x: 1.15 shortname: 019.04_1.15_methanethiol--furan geometry: NCIA_Rep739x5:019.04_115 reference_value: -0.130 group: PS tags: "S-O,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 019.04 methanethiol ... furan 1.25 curve: 019.04 curve_name: methanethiol ... furan curve_x: 1.25 shortname: 019.04_1.25_methanethiol--furan geometry: NCIA_Rep739x5:019.04_125 reference_value: -0.361 group: PS tags: "S-O,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 019.05 methanol ... hydrogen sulfide 1.00 curve: 019.05 curve_name: methanol ... hydrogen sulfide curve_x: 1.00 shortname: 019.05_1.00_methanol--hydrogen_sulfide geometry: NCIA_Rep739x5:019.05_100 reference_value: 2.178 group: PS tags: "S-O,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 019.05 methanol ... hydrogen sulfide 1.05 curve: 019.05 curve_name: methanol ... hydrogen sulfide curve_x: 1.05 shortname: 019.05_1.05_methanol--hydrogen_sulfide geometry: NCIA_Rep739x5:019.05_105 reference_value: 1.201 group: PS tags: "S-O,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 019.05 methanol ... hydrogen sulfide 1.10 curve: 019.05 curve_name: methanol ... hydrogen sulfide curve_x: 1.10 shortname: 019.05_1.10_methanol--hydrogen_sulfide geometry: NCIA_Rep739x5:019.05_110 reference_value: 0.650 group: PS tags: "S-O,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 019.05 methanol ... hydrogen sulfide 1.15 curve: 019.05 curve_name: methanol ... hydrogen sulfide curve_x: 1.15 shortname: 019.05_1.15_methanol--hydrogen_sulfide geometry: NCIA_Rep739x5:019.05_115 reference_value: 0.352 group: PS tags: "S-O,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 019.05 methanol ... hydrogen sulfide 1.25 curve: 019.05 curve_name: methanol ... hydrogen sulfide curve_x: 1.25 shortname: 019.05_1.25_methanol--hydrogen_sulfide geometry: NCIA_Rep739x5:019.05_125 reference_value: 0.136 group: PS tags: "S-O,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 019.06 methanol ... methanethiol 1.00 curve: 019.06 curve_name: methanol ... methanethiol curve_x: 1.00 shortname: 019.06_1.00_methanol--methanethiol geometry: NCIA_Rep739x5:019.06_100 reference_value: 2.264 group: PS tags: "S-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 019.06 methanol ... methanethiol 1.05 curve: 019.06 curve_name: methanol ... methanethiol curve_x: 1.05 shortname: 019.06_1.05_methanol--methanethiol geometry: NCIA_Rep739x5:019.06_105 reference_value: 1.439 group: PS tags: "S-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 019.06 methanol ... methanethiol 1.10 curve: 019.06 curve_name: methanol ... methanethiol curve_x: 1.10 shortname: 019.06_1.10_methanol--methanethiol geometry: NCIA_Rep739x5:019.06_110 reference_value: 0.965 group: PS tags: "S-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 019.06 methanol ... methanethiol 1.15 curve: 019.06 curve_name: methanol ... methanethiol curve_x: 1.15 shortname: 019.06_1.15_methanol--methanethiol geometry: NCIA_Rep739x5:019.06_115 reference_value: 0.700 group: PS tags: "S-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 019.06 methanol ... methanethiol 1.25 curve: 019.06 curve_name: methanol ... methanethiol curve_x: 1.25 shortname: 019.06_1.25_methanol--methanethiol geometry: NCIA_Rep739x5:019.06_125 reference_value: 0.476 group: PS tags: "S-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 019.07 thioacetone ... acetone 1.00 curve: 019.07 curve_name: thioacetone ... acetone curve_x: 1.00 shortname: 019.07_1.00_thioacetone--acetone geometry: NCIA_Rep739x5:019.07_100 reference_value: 1.844 group: PS tags: "S-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 019.07 thioacetone ... acetone 1.05 curve: 019.07 curve_name: thioacetone ... acetone curve_x: 1.05 shortname: 019.07_1.05_thioacetone--acetone geometry: NCIA_Rep739x5:019.07_105 reference_value: 0.947 group: PS tags: "S-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 019.07 thioacetone ... acetone 1.10 curve: 019.07 curve_name: thioacetone ... acetone curve_x: 1.10 shortname: 019.07_1.10_thioacetone--acetone geometry: NCIA_Rep739x5:019.07_110 reference_value: 0.479 group: PS tags: "S-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 019.07 thioacetone ... acetone 1.15 curve: 019.07 curve_name: thioacetone ... acetone curve_x: 1.15 shortname: 019.07_1.15_thioacetone--acetone geometry: NCIA_Rep739x5:019.07_115 reference_value: 0.264 group: PS tags: "S-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 019.07 thioacetone ... acetone 1.25 curve: 019.07 curve_name: thioacetone ... acetone curve_x: 1.25 shortname: 019.07_1.25_thioacetone--acetone geometry: NCIA_Rep739x5:019.07_125 reference_value: 0.188 group: PS tags: "S-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 019.08 thioacetone ... furan 1.00 curve: 019.08 curve_name: thioacetone ... furan curve_x: 1.00 shortname: 019.08_1.00_thioacetone--furan geometry: NCIA_Rep739x5:019.08_100 reference_value: 2.026 group: PS tags: "S-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 019.08 thioacetone ... furan 1.05 curve: 019.08 curve_name: thioacetone ... furan curve_x: 1.05 shortname: 019.08_1.05_thioacetone--furan geometry: NCIA_Rep739x5:019.08_105 reference_value: 0.641 group: PS tags: "S-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 019.08 thioacetone ... furan 1.10 curve: 019.08 curve_name: thioacetone ... furan curve_x: 1.10 shortname: 019.08_1.10_thioacetone--furan geometry: NCIA_Rep739x5:019.08_110 reference_value: -0.128 group: PS tags: "S-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 019.08 thioacetone ... furan 1.15 curve: 019.08 curve_name: thioacetone ... furan curve_x: 1.15 shortname: 019.08_1.15_thioacetone--furan geometry: NCIA_Rep739x5:019.08_115 reference_value: -0.513 group: PS tags: "S-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 019.08 thioacetone ... furan 1.25 curve: 019.08 curve_name: thioacetone ... furan curve_x: 1.25 shortname: 019.08_1.25_thioacetone--furan geometry: NCIA_Rep739x5:019.08_125 reference_value: -0.697 group: PS tags: "S-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 019.09 thioacetone ... methanol 1.00 curve: 019.09 curve_name: thioacetone ... methanol curve_x: 1.00 shortname: 019.09_1.00_thioacetone--methanol geometry: NCIA_Rep739x5:019.09_100 reference_value: 1.934 group: PS tags: "S-O,scaling1.00,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 019.09 thioacetone ... methanol 1.05 curve: 019.09 curve_name: thioacetone ... methanol curve_x: 1.05 shortname: 019.09_1.05_thioacetone--methanol geometry: NCIA_Rep739x5:019.09_105 reference_value: 0.945 group: PS tags: "S-O,scaling1.05,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 019.09 thioacetone ... methanol 1.10 curve: 019.09 curve_name: thioacetone ... methanol curve_x: 1.10 shortname: 019.09_1.10_thioacetone--methanol geometry: NCIA_Rep739x5:019.09_110 reference_value: 0.412 group: PS tags: "S-O,scaling1.10,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 019.09 thioacetone ... methanol 1.15 curve: 019.09 curve_name: thioacetone ... methanol curve_x: 1.15 shortname: 019.09_1.15_thioacetone--methanol geometry: NCIA_Rep739x5:019.09_115 reference_value: 0.153 group: PS tags: "S-O,scaling1.15,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 019.09 thioacetone ... methanol 1.25 curve: 019.09 curve_name: thioacetone ... methanol curve_x: 1.25 shortname: 019.09_1.25_thioacetone--methanol geometry: NCIA_Rep739x5:019.09_125 reference_value: 0.032 group: PS tags: "S-O,scaling1.25,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 019.10 thiophene ... acetone 1.00 curve: 019.10 curve_name: thiophene ... acetone curve_x: 1.00 shortname: 019.10_1.00_thiophene--acetone geometry: NCIA_Rep739x5:019.10_100 reference_value: 2.066 group: PS tags: "S-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 019.10 thiophene ... acetone 1.05 curve: 019.10 curve_name: thiophene ... acetone curve_x: 1.05 shortname: 019.10_1.05_thiophene--acetone geometry: NCIA_Rep739x5:019.10_105 reference_value: 0.903 group: PS tags: "S-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 019.10 thiophene ... acetone 1.10 curve: 019.10 curve_name: thiophene ... acetone curve_x: 1.10 shortname: 019.10_1.10_thiophene--acetone geometry: NCIA_Rep739x5:019.10_110 reference_value: 0.259 group: PS tags: "S-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 019.10 thiophene ... acetone 1.15 curve: 019.10 curve_name: thiophene ... acetone curve_x: 1.15 shortname: 019.10_1.15_thiophene--acetone geometry: NCIA_Rep739x5:019.10_115 reference_value: -0.073 group: PS tags: "S-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 019.10 thiophene ... acetone 1.25 curve: 019.10 curve_name: thiophene ... acetone curve_x: 1.25 shortname: 019.10_1.25_thiophene--acetone geometry: NCIA_Rep739x5:019.10_125 reference_value: -0.272 group: PS tags: "S-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 019.11 thiophene ... furan 1.00 curve: 019.11 curve_name: thiophene ... furan curve_x: 1.00 shortname: 019.11_1.00_thiophene--furan geometry: NCIA_Rep739x5:019.11_100 reference_value: 2.205 group: PS tags: "S-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 019.11 thiophene ... furan 1.05 curve: 019.11 curve_name: thiophene ... furan curve_x: 1.05 shortname: 019.11_1.05_thiophene--furan geometry: NCIA_Rep739x5:019.11_105 reference_value: 0.838 group: PS tags: "S-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 019.11 thiophene ... furan 1.10 curve: 019.11 curve_name: thiophene ... furan curve_x: 1.10 shortname: 019.11_1.10_thiophene--furan geometry: NCIA_Rep739x5:019.11_110 reference_value: 0.069 group: PS tags: "S-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 019.11 thiophene ... furan 1.15 curve: 019.11 curve_name: thiophene ... furan curve_x: 1.15 shortname: 019.11_1.15_thiophene--furan geometry: NCIA_Rep739x5:019.11_115 reference_value: -0.336 group: PS tags: "S-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 019.11 thiophene ... furan 1.25 curve: 019.11 curve_name: thiophene ... furan curve_x: 1.25 shortname: 019.11_1.25_thiophene--furan geometry: NCIA_Rep739x5:019.11_125 reference_value: -0.584 group: PS tags: "S-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 019.12 thiophene ... methanol 1.00 curve: 019.12 curve_name: thiophene ... methanol curve_x: 1.00 shortname: 019.12_1.00_thiophene--methanol geometry: NCIA_Rep739x5:019.12_100 reference_value: 2.315 group: PS tags: "S-O,scaling1.00,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 019.12 thiophene ... methanol 1.05 curve: 019.12 curve_name: thiophene ... methanol curve_x: 1.05 shortname: 019.12_1.05_thiophene--methanol geometry: NCIA_Rep739x5:019.12_105 reference_value: 1.078 group: PS tags: "S-O,scaling1.05,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 019.12 thiophene ... methanol 1.10 curve: 019.12 curve_name: thiophene ... methanol curve_x: 1.10 shortname: 019.12_1.10_thiophene--methanol geometry: NCIA_Rep739x5:019.12_110 reference_value: 0.374 group: PS tags: "S-O,scaling1.10,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 019.12 thiophene ... methanol 1.15 curve: 019.12 curve_name: thiophene ... methanol curve_x: 1.15 shortname: 019.12_1.15_thiophene--methanol geometry: NCIA_Rep739x5:019.12_115 reference_value: -0.002 group: PS tags: "S-O,scaling1.15,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 019.12 thiophene ... methanol 1.25 curve: 019.12 curve_name: thiophene ... methanol curve_x: 1.25 shortname: 019.12_1.25_thiophene--methanol geometry: NCIA_Rep739x5:019.12_125 reference_value: -0.255 group: PS tags: "S-O,scaling1.25,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 019.13 water ... hydrogen sulfide 1.00 curve: 019.13 curve_name: water ... hydrogen sulfide curve_x: 1.00 shortname: 019.13_1.00_water--hydrogen_sulfide geometry: NCIA_Rep739x5:019.13_100 reference_value: 2.109 group: PS tags: "S-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 019.13 water ... hydrogen sulfide 1.05 curve: 019.13 curve_name: water ... hydrogen sulfide curve_x: 1.05 shortname: 019.13_1.05_water--hydrogen_sulfide geometry: NCIA_Rep739x5:019.13_105 reference_value: 1.226 group: PS tags: "S-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 019.13 water ... hydrogen sulfide 1.10 curve: 019.13 curve_name: water ... hydrogen sulfide curve_x: 1.10 shortname: 019.13_1.10_water--hydrogen_sulfide geometry: NCIA_Rep739x5:019.13_110 reference_value: 0.727 group: PS tags: "S-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 019.13 water ... hydrogen sulfide 1.15 curve: 019.13 curve_name: water ... hydrogen sulfide curve_x: 1.15 shortname: 019.13_1.15_water--hydrogen_sulfide geometry: NCIA_Rep739x5:019.13_115 reference_value: 0.455 group: PS tags: "S-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 019.13 water ... hydrogen sulfide 1.25 curve: 019.13 curve_name: water ... hydrogen sulfide curve_x: 1.25 shortname: 019.13_1.25_water--hydrogen_sulfide geometry: NCIA_Rep739x5:019.13_125 reference_value: 0.245 group: PS tags: "S-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 019.14 water ... methanethiol 1.00 curve: 019.14 curve_name: water ... methanethiol curve_x: 1.00 shortname: 019.14_1.00_water--methanethiol geometry: NCIA_Rep739x5:019.14_100 reference_value: 2.168 group: PS tags: "S-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 019.14 water ... methanethiol 1.05 curve: 019.14 curve_name: water ... methanethiol curve_x: 1.05 shortname: 019.14_1.05_water--methanethiol geometry: NCIA_Rep739x5:019.14_105 reference_value: 1.450 group: PS tags: "S-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 019.14 water ... methanethiol 1.10 curve: 019.14 curve_name: water ... methanethiol curve_x: 1.10 shortname: 019.14_1.10_water--methanethiol geometry: NCIA_Rep739x5:019.14_110 reference_value: 1.037 group: PS tags: "S-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 019.14 water ... methanethiol 1.15 curve: 019.14 curve_name: water ... methanethiol curve_x: 1.15 shortname: 019.14_1.15_water--methanethiol geometry: NCIA_Rep739x5:019.14_115 reference_value: 0.800 group: PS tags: "S-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 019.14 water ... methanethiol 1.25 curve: 019.14 curve_name: water ... methanethiol curve_x: 1.25 shortname: 019.14_1.25_water--methanethiol geometry: NCIA_Rep739x5:019.14_125 reference_value: 0.585 group: PS tags: "S-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 019.15 water ... thioacetone 1.00 curve: 019.15 curve_name: water ... thioacetone curve_x: 1.00 shortname: 019.15_1.00_water--thioacetone geometry: NCIA_Rep739x5:019.15_100 reference_value: 1.985 group: PS tags: "S-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 019.15 water ... thioacetone 1.05 curve: 019.15 curve_name: water ... thioacetone curve_x: 1.05 shortname: 019.15_1.05_water--thioacetone geometry: NCIA_Rep739x5:019.15_105 reference_value: 1.107 group: PS tags: "S-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 019.15 water ... thioacetone 1.10 curve: 019.15 curve_name: water ... thioacetone curve_x: 1.10 shortname: 019.15_1.10_water--thioacetone geometry: NCIA_Rep739x5:019.15_110 reference_value: 0.632 group: PS tags: "S-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 019.15 water ... thioacetone 1.15 curve: 019.15 curve_name: water ... thioacetone curve_x: 1.15 shortname: 019.15_1.15_water--thioacetone geometry: NCIA_Rep739x5:019.15_115 reference_value: 0.396 group: PS tags: "S-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 019.15 water ... thioacetone 1.25 curve: 019.15 curve_name: water ... thioacetone curve_x: 1.25 shortname: 019.15_1.25_water--thioacetone geometry: NCIA_Rep739x5:019.15_125 reference_value: 0.263 group: PS tags: "S-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 019.16 water ... thiophene 1.00 curve: 019.16 curve_name: water ... thiophene curve_x: 1.00 shortname: 019.16_1.00_water--thiophene geometry: NCIA_Rep739x5:019.16_100 reference_value: 2.190 group: PS tags: "S-O,scaling1.00,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 019.16 water ... thiophene 1.05 curve: 019.16 curve_name: water ... thiophene curve_x: 1.05 shortname: 019.16_1.05_water--thiophene geometry: NCIA_Rep739x5:019.16_105 reference_value: 1.099 group: PS tags: "S-O,scaling1.05,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 019.16 water ... thiophene 1.10 curve: 019.16 curve_name: water ... thiophene curve_x: 1.10 shortname: 019.16_1.10_water--thiophene geometry: NCIA_Rep739x5:019.16_110 reference_value: 0.482 group: PS tags: "S-O,scaling1.10,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 019.16 water ... thiophene 1.15 curve: 019.16 curve_name: water ... thiophene curve_x: 1.15 shortname: 019.16_1.15_water--thiophene geometry: NCIA_Rep739x5:019.16_115 reference_value: 0.150 group: PS tags: "S-O,scaling1.15,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 019.16 water ... thiophene 1.25 curve: 019.16 curve_name: water ... thiophene curve_x: 1.25 shortname: 019.16_1.25_water--thiophene geometry: NCIA_Rep739x5:019.16_125 reference_value: -0.084 group: PS tags: "S-O,scaling1.25,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 020.01 hydrogen sulfide ... CH3PCH2 1.00 curve: 020.01 curve_name: hydrogen sulfide ... CH3PCH2 curve_x: 1.00 shortname: 020.01_1.00_hydrogen_sulfide--CH3PCH2 geometry: NCIA_Rep739x5:020.01_100 reference_value: 2.693 group: PS tags: "S-P,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.01 hydrogen sulfide ... CH3PCH2 1.05 curve: 020.01 curve_name: hydrogen sulfide ... CH3PCH2 curve_x: 1.05 shortname: 020.01_1.05_hydrogen_sulfide--CH3PCH2 geometry: NCIA_Rep739x5:020.01_105 reference_value: 1.368 group: PS tags: "S-P,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.01 hydrogen sulfide ... CH3PCH2 1.10 curve: 020.01 curve_name: hydrogen sulfide ... CH3PCH2 curve_x: 1.10 shortname: 020.01_1.10_hydrogen_sulfide--CH3PCH2 geometry: NCIA_Rep739x5:020.01_110 reference_value: 0.609 group: PS tags: "S-P,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.01 hydrogen sulfide ... CH3PCH2 1.15 curve: 020.01 curve_name: hydrogen sulfide ... CH3PCH2 curve_x: 1.15 shortname: 020.01_1.15_hydrogen_sulfide--CH3PCH2 geometry: NCIA_Rep739x5:020.01_115 reference_value: 0.195 group: PS tags: "S-P,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.01 hydrogen sulfide ... CH3PCH2 1.25 curve: 020.01 curve_name: hydrogen sulfide ... CH3PCH2 curve_x: 1.25 shortname: 020.01_1.25_hydrogen_sulfide--CH3PCH2 geometry: NCIA_Rep739x5:020.01_125 reference_value: -0.102 group: PS tags: "S-P,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.02 methanethiol ... CH3PCH2 1.00 curve: 020.02 curve_name: methanethiol ... CH3PCH2 curve_x: 1.00 shortname: 020.02_1.00_methanethiol--CH3PCH2 geometry: NCIA_Rep739x5:020.02_100 reference_value: 2.727 group: PS tags: "S-P,scaling1.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 020.02 methanethiol ... CH3PCH2 1.05 curve: 020.02 curve_name: methanethiol ... CH3PCH2 curve_x: 1.05 shortname: 020.02_1.05_methanethiol--CH3PCH2 geometry: NCIA_Rep739x5:020.02_105 reference_value: 1.460 group: PS tags: "S-P,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 020.02 methanethiol ... CH3PCH2 1.10 curve: 020.02 curve_name: methanethiol ... CH3PCH2 curve_x: 1.10 shortname: 020.02_1.10_methanethiol--CH3PCH2 geometry: NCIA_Rep739x5:020.02_110 reference_value: 0.731 group: PS tags: "S-P,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 020.02 methanethiol ... CH3PCH2 1.15 curve: 020.02 curve_name: methanethiol ... CH3PCH2 curve_x: 1.15 shortname: 020.02_1.15_methanethiol--CH3PCH2 geometry: NCIA_Rep739x5:020.02_115 reference_value: 0.332 group: PS tags: "S-P,scaling1.15,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 020.02 methanethiol ... CH3PCH2 1.25 curve: 020.02 curve_name: methanethiol ... CH3PCH2 curve_x: 1.25 shortname: 020.02_1.25_methanethiol--CH3PCH2 geometry: NCIA_Rep739x5:020.02_125 reference_value: 0.034 group: PS tags: "S-P,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 020.03 phosphine ... hydrogen sulfide 1.00 curve: 020.03 curve_name: phosphine ... hydrogen sulfide curve_x: 1.00 shortname: 020.03_1.00_phosphine--hydrogen_sulfide geometry: NCIA_Rep739x5:020.03_100 reference_value: 2.488 group: PS tags: "S-P,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.03 phosphine ... hydrogen sulfide 1.05 curve: 020.03 curve_name: phosphine ... hydrogen sulfide curve_x: 1.05 shortname: 020.03_1.05_phosphine--hydrogen_sulfide geometry: NCIA_Rep739x5:020.03_105 reference_value: 1.230 group: PS tags: "S-P,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.03 phosphine ... hydrogen sulfide 1.10 curve: 020.03 curve_name: phosphine ... hydrogen sulfide curve_x: 1.10 shortname: 020.03_1.10_phosphine--hydrogen_sulfide geometry: NCIA_Rep739x5:020.03_110 reference_value: 0.516 group: PS tags: "S-P,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.03 phosphine ... hydrogen sulfide 1.15 curve: 020.03 curve_name: phosphine ... hydrogen sulfide curve_x: 1.15 shortname: 020.03_1.15_phosphine--hydrogen_sulfide geometry: NCIA_Rep739x5:020.03_115 reference_value: 0.132 group: PS tags: "S-P,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.03 phosphine ... hydrogen sulfide 1.25 curve: 020.03 curve_name: phosphine ... hydrogen sulfide curve_x: 1.25 shortname: 020.03_1.25_phosphine--hydrogen_sulfide geometry: NCIA_Rep739x5:020.03_125 reference_value: -0.136 group: PS tags: "S-P,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.04 phosphine ... methanethiol 1.00 curve: 020.04 curve_name: phosphine ... methanethiol curve_x: 1.00 shortname: 020.04_1.00_phosphine--methanethiol geometry: NCIA_Rep739x5:020.04_100 reference_value: 2.508 group: PS tags: "S-P,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 020.04 phosphine ... methanethiol 1.05 curve: 020.04 curve_name: phosphine ... methanethiol curve_x: 1.05 shortname: 020.04_1.05_phosphine--methanethiol geometry: NCIA_Rep739x5:020.04_105 reference_value: 1.310 group: PS tags: "S-P,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 020.04 phosphine ... methanethiol 1.10 curve: 020.04 curve_name: phosphine ... methanethiol curve_x: 1.10 shortname: 020.04_1.10_phosphine--methanethiol geometry: NCIA_Rep739x5:020.04_110 reference_value: 0.627 group: PS tags: "S-P,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 020.04 phosphine ... methanethiol 1.15 curve: 020.04 curve_name: phosphine ... methanethiol curve_x: 1.15 shortname: 020.04_1.15_phosphine--methanethiol geometry: NCIA_Rep739x5:020.04_115 reference_value: 0.257 group: PS tags: "S-P,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 020.04 phosphine ... methanethiol 1.25 curve: 020.04 curve_name: phosphine ... methanethiol curve_x: 1.25 shortname: 020.04_1.25_phosphine--methanethiol geometry: NCIA_Rep739x5:020.04_125 reference_value: -0.010 group: PS tags: "S-P,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 020.05 thioacetone ... CH3PCH2 1.00 curve: 020.05 curve_name: thioacetone ... CH3PCH2 curve_x: 1.00 shortname: 020.05_1.00_thioacetone--CH3PCH2 geometry: NCIA_Rep739x5:020.05_100 reference_value: 2.685 group: PS tags: "S-P,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.05 thioacetone ... CH3PCH2 1.05 curve: 020.05 curve_name: thioacetone ... CH3PCH2 curve_x: 1.05 shortname: 020.05_1.05_thioacetone--CH3PCH2 geometry: NCIA_Rep739x5:020.05_105 reference_value: 1.241 group: PS tags: "S-P,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.05 thioacetone ... CH3PCH2 1.10 curve: 020.05 curve_name: thioacetone ... CH3PCH2 curve_x: 1.10 shortname: 020.05_1.10_thioacetone--CH3PCH2 geometry: NCIA_Rep739x5:020.05_110 reference_value: 0.417 group: PS tags: "S-P,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.05 thioacetone ... CH3PCH2 1.15 curve: 020.05 curve_name: thioacetone ... CH3PCH2 curve_x: 1.15 shortname: 020.05_1.15_thioacetone--CH3PCH2 geometry: NCIA_Rep739x5:020.05_115 reference_value: -0.019 group: PS tags: "S-P,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.05 thioacetone ... CH3PCH2 1.25 curve: 020.05 curve_name: thioacetone ... CH3PCH2 curve_x: 1.25 shortname: 020.05_1.25_thioacetone--CH3PCH2 geometry: NCIA_Rep739x5:020.05_125 reference_value: -0.290 group: PS tags: "S-P,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.06 thioacetone ... phosphine 1.00 curve: 020.06 curve_name: thioacetone ... phosphine curve_x: 1.00 shortname: 020.06_1.00_thioacetone--phosphine geometry: NCIA_Rep739x5:020.06_100 reference_value: 2.411 group: PS tags: "S-P,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.06 thioacetone ... phosphine 1.05 curve: 020.06 curve_name: thioacetone ... phosphine curve_x: 1.05 shortname: 020.06_1.05_thioacetone--phosphine geometry: NCIA_Rep739x5:020.06_105 reference_value: 1.068 group: PS tags: "S-P,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.06 thioacetone ... phosphine 1.10 curve: 020.06 curve_name: thioacetone ... phosphine curve_x: 1.10 shortname: 020.06_1.10_thioacetone--phosphine geometry: NCIA_Rep739x5:020.06_110 reference_value: 0.313 group: PS tags: "S-P,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.06 thioacetone ... phosphine 1.15 curve: 020.06 curve_name: thioacetone ... phosphine curve_x: 1.15 shortname: 020.06_1.15_thioacetone--phosphine geometry: NCIA_Rep739x5:020.06_115 reference_value: -0.080 group: PS tags: "S-P,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.06 thioacetone ... phosphine 1.25 curve: 020.06 curve_name: thioacetone ... phosphine curve_x: 1.25 shortname: 020.06_1.25_thioacetone--phosphine geometry: NCIA_Rep739x5:020.06_125 reference_value: -0.312 group: PS tags: "S-P,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.07 thiophene ... CH3PCH2 1.00 curve: 020.07 curve_name: thiophene ... CH3PCH2 curve_x: 1.00 shortname: 020.07_1.00_thiophene--CH3PCH2 geometry: NCIA_Rep739x5:020.07_100 reference_value: 2.601 group: PS tags: "S-P,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.07 thiophene ... CH3PCH2 1.05 curve: 020.07 curve_name: thiophene ... CH3PCH2 curve_x: 1.05 shortname: 020.07_1.05_thiophene--CH3PCH2 geometry: NCIA_Rep739x5:020.07_105 reference_value: 1.174 group: PS tags: "S-P,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.07 thiophene ... CH3PCH2 1.10 curve: 020.07 curve_name: thiophene ... CH3PCH2 curve_x: 1.10 shortname: 020.07_1.10_thiophene--CH3PCH2 geometry: NCIA_Rep739x5:020.07_110 reference_value: 0.359 group: PS tags: "S-P,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.07 thiophene ... CH3PCH2 1.15 curve: 020.07 curve_name: thiophene ... CH3PCH2 curve_x: 1.15 shortname: 020.07_1.15_thiophene--CH3PCH2 geometry: NCIA_Rep739x5:020.07_115 reference_value: -0.077 group: PS tags: "S-P,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.07 thiophene ... CH3PCH2 1.25 curve: 020.07 curve_name: thiophene ... CH3PCH2 curve_x: 1.25 shortname: 020.07_1.25_thiophene--CH3PCH2 geometry: NCIA_Rep739x5:020.07_125 reference_value: -0.367 group: PS tags: "S-P,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.08 thiophene ... phosphine 1.00 curve: 020.08 curve_name: thiophene ... phosphine curve_x: 1.00 shortname: 020.08_1.00_thiophene--phosphine geometry: NCIA_Rep739x5:020.08_100 reference_value: 2.411 group: PS tags: "S-P,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 020.08 thiophene ... phosphine 1.05 curve: 020.08 curve_name: thiophene ... phosphine curve_x: 1.05 shortname: 020.08_1.05_thiophene--phosphine geometry: NCIA_Rep739x5:020.08_105 reference_value: 1.104 group: PS tags: "S-P,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 020.08 thiophene ... phosphine 1.10 curve: 020.08 curve_name: thiophene ... phosphine curve_x: 1.10 shortname: 020.08_1.10_thiophene--phosphine geometry: NCIA_Rep739x5:020.08_110 reference_value: 0.365 group: PS tags: "S-P,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 020.08 thiophene ... phosphine 1.15 curve: 020.08 curve_name: thiophene ... phosphine curve_x: 1.15 shortname: 020.08_1.15_thiophene--phosphine geometry: NCIA_Rep739x5:020.08_115 reference_value: -0.028 group: PS tags: "S-P,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 020.08 thiophene ... phosphine 1.25 curve: 020.08 curve_name: thiophene ... phosphine curve_x: 1.25 shortname: 020.08_1.25_thiophene--phosphine geometry: NCIA_Rep739x5:020.08_125 reference_value: -0.289 group: PS tags: "S-P,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 020.09 trimethylphosphine ... hydrogen sulfide 1.00 curve: 020.09 curve_name: trimethylphosphine ... hydrogen sulfide curve_x: 1.00 shortname: 020.09_1.00_trimethylphosphine--hydrogen_sulfide geometry: NCIA_Rep739x5:020.09_100 reference_value: 2.831 group: PS tags: "S-P,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.09 trimethylphosphine ... hydrogen sulfide 1.05 curve: 020.09 curve_name: trimethylphosphine ... hydrogen sulfide curve_x: 1.05 shortname: 020.09_1.05_trimethylphosphine--hydrogen_sulfide geometry: NCIA_Rep739x5:020.09_105 reference_value: 1.476 group: PS tags: "S-P,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.09 trimethylphosphine ... hydrogen sulfide 1.10 curve: 020.09 curve_name: trimethylphosphine ... hydrogen sulfide curve_x: 1.10 shortname: 020.09_1.10_trimethylphosphine--hydrogen_sulfide geometry: NCIA_Rep739x5:020.09_110 reference_value: 0.689 group: PS tags: "S-P,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.09 trimethylphosphine ... hydrogen sulfide 1.15 curve: 020.09 curve_name: trimethylphosphine ... hydrogen sulfide curve_x: 1.15 shortname: 020.09_1.15_trimethylphosphine--hydrogen_sulfide geometry: NCIA_Rep739x5:020.09_115 reference_value: 0.256 group: PS tags: "S-P,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.09 trimethylphosphine ... hydrogen sulfide 1.25 curve: 020.09 curve_name: trimethylphosphine ... hydrogen sulfide curve_x: 1.25 shortname: 020.09_1.25_trimethylphosphine--hydrogen_sulfide geometry: NCIA_Rep739x5:020.09_125 reference_value: -0.063 group: PS tags: "S-P,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 020.10 trimethylphosphine ... methanethiol 1.00 curve: 020.10 curve_name: trimethylphosphine ... methanethiol curve_x: 1.00 shortname: 020.10_1.00_trimethylphosphine--methanethiol geometry: NCIA_Rep739x5:020.10_100 reference_value: 2.839 group: PS tags: "S-P,scaling1.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 020.10 trimethylphosphine ... methanethiol 1.05 curve: 020.10 curve_name: trimethylphosphine ... methanethiol curve_x: 1.05 shortname: 020.10_1.05_trimethylphosphine--methanethiol geometry: NCIA_Rep739x5:020.10_105 reference_value: 1.615 group: PS tags: "S-P,scaling1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 020.10 trimethylphosphine ... methanethiol 1.10 curve: 020.10 curve_name: trimethylphosphine ... methanethiol curve_x: 1.10 shortname: 020.10_1.10_trimethylphosphine--methanethiol geometry: NCIA_Rep739x5:020.10_110 reference_value: 0.902 group: PS tags: "S-P,scaling1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 020.10 trimethylphosphine ... methanethiol 1.15 curve: 020.10 curve_name: trimethylphosphine ... methanethiol curve_x: 1.15 shortname: 020.10_1.15_trimethylphosphine--methanethiol geometry: NCIA_Rep739x5:020.10_115 reference_value: 0.504 group: PS tags: "S-P,scaling1.15,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 020.10 trimethylphosphine ... methanethiol 1.25 curve: 020.10 curve_name: trimethylphosphine ... methanethiol curve_x: 1.25 shortname: 020.10_1.25_trimethylphosphine--methanethiol geometry: NCIA_Rep739x5:020.10_125 reference_value: 0.194 group: PS tags: "S-P,scaling1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 020.11 trimethylphosphine ... thioacetone 1.00 curve: 020.11 curve_name: trimethylphosphine ... thioacetone curve_x: 1.00 shortname: 020.11_1.00_trimethylphosphine--thioacetone geometry: NCIA_Rep739x5:020.11_100 reference_value: 2.700 group: PS tags: "S-P,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 020.11 trimethylphosphine ... thioacetone 1.05 curve: 020.11 curve_name: trimethylphosphine ... thioacetone curve_x: 1.05 shortname: 020.11_1.05_trimethylphosphine--thioacetone geometry: NCIA_Rep739x5:020.11_105 reference_value: 1.268 group: PS tags: "S-P,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 020.11 trimethylphosphine ... thioacetone 1.10 curve: 020.11 curve_name: trimethylphosphine ... thioacetone curve_x: 1.10 shortname: 020.11_1.10_trimethylphosphine--thioacetone geometry: NCIA_Rep739x5:020.11_110 reference_value: 0.449 group: PS tags: "S-P,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 020.11 trimethylphosphine ... thioacetone 1.15 curve: 020.11 curve_name: trimethylphosphine ... thioacetone curve_x: 1.15 shortname: 020.11_1.15_trimethylphosphine--thioacetone geometry: NCIA_Rep739x5:020.11_115 reference_value: 0.018 group: PS tags: "S-P,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 020.11 trimethylphosphine ... thioacetone 1.25 curve: 020.11 curve_name: trimethylphosphine ... thioacetone curve_x: 1.25 shortname: 020.11_1.25_trimethylphosphine--thioacetone geometry: NCIA_Rep739x5:020.11_125 reference_value: -0.244 group: PS tags: "S-P,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 020.12 trimethylphosphine ... thiophene 1.00 curve: 020.12 curve_name: trimethylphosphine ... thiophene curve_x: 1.00 shortname: 020.12_1.00_trimethylphosphine--thiophene geometry: NCIA_Rep739x5:020.12_100 reference_value: 2.681 group: PS tags: "S-P,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 020.12 trimethylphosphine ... thiophene 1.05 curve: 020.12 curve_name: trimethylphosphine ... thiophene curve_x: 1.05 shortname: 020.12_1.05_trimethylphosphine--thiophene geometry: NCIA_Rep739x5:020.12_105 reference_value: 1.242 group: PS tags: "S-P,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 020.12 trimethylphosphine ... thiophene 1.10 curve: 020.12 curve_name: trimethylphosphine ... thiophene curve_x: 1.10 shortname: 020.12_1.10_trimethylphosphine--thiophene geometry: NCIA_Rep739x5:020.12_110 reference_value: 0.415 group: PS tags: "S-P,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 020.12 trimethylphosphine ... thiophene 1.15 curve: 020.12 curve_name: trimethylphosphine ... thiophene curve_x: 1.15 shortname: 020.12_1.15_trimethylphosphine--thiophene geometry: NCIA_Rep739x5:020.12_115 reference_value: -0.033 group: PS tags: "S-P,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 020.12 trimethylphosphine ... thiophene 1.25 curve: 020.12 curve_name: trimethylphosphine ... thiophene curve_x: 1.25 shortname: 020.12_1.25_trimethylphosphine--thiophene geometry: NCIA_Rep739x5:020.12_125 reference_value: -0.341 group: PS tags: "S-P,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 021.01 hydrogen sulfide ... hydrogen sulfide 1.00 curve: 021.01 curve_name: hydrogen sulfide ... hydrogen sulfide curve_x: 1.00 shortname: 021.01_1.00_hydrogen_sulfide--hydrogen_sulfide geometry: NCIA_Rep739x5:021.01_100 reference_value: 2.256 group: PS tags: "S-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 021.01 hydrogen sulfide ... hydrogen sulfide 1.05 curve: 021.01 curve_name: hydrogen sulfide ... hydrogen sulfide curve_x: 1.05 shortname: 021.01_1.05_hydrogen_sulfide--hydrogen_sulfide geometry: NCIA_Rep739x5:021.01_105 reference_value: 1.046 group: PS tags: "S-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 021.01 hydrogen sulfide ... hydrogen sulfide 1.10 curve: 021.01 curve_name: hydrogen sulfide ... hydrogen sulfide curve_x: 1.10 shortname: 021.01_1.10_hydrogen_sulfide--hydrogen_sulfide geometry: NCIA_Rep739x5:021.01_110 reference_value: 0.383 group: PS tags: "S-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 021.01 hydrogen sulfide ... hydrogen sulfide 1.15 curve: 021.01 curve_name: hydrogen sulfide ... hydrogen sulfide curve_x: 1.15 shortname: 021.01_1.15_hydrogen_sulfide--hydrogen_sulfide geometry: NCIA_Rep739x5:021.01_115 reference_value: 0.042 group: PS tags: "S-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 021.01 hydrogen sulfide ... hydrogen sulfide 1.25 curve: 021.01 curve_name: hydrogen sulfide ... hydrogen sulfide curve_x: 1.25 shortname: 021.01_1.25_hydrogen_sulfide--hydrogen_sulfide geometry: NCIA_Rep739x5:021.01_125 reference_value: -0.169 group: PS tags: "S-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 021.02 methanethiol ... hydrogen sulfide 1.00 curve: 021.02 curve_name: methanethiol ... hydrogen sulfide curve_x: 1.00 shortname: 021.02_1.00_methanethiol--hydrogen_sulfide geometry: NCIA_Rep739x5:021.02_100 reference_value: 2.309 group: PS tags: "S-S,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 021.02 methanethiol ... hydrogen sulfide 1.05 curve: 021.02 curve_name: methanethiol ... hydrogen sulfide curve_x: 1.05 shortname: 021.02_1.05_methanethiol--hydrogen_sulfide geometry: NCIA_Rep739x5:021.02_105 reference_value: 1.107 group: PS tags: "S-S,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 021.02 methanethiol ... hydrogen sulfide 1.10 curve: 021.02 curve_name: methanethiol ... hydrogen sulfide curve_x: 1.10 shortname: 021.02_1.10_methanethiol--hydrogen_sulfide geometry: NCIA_Rep739x5:021.02_110 reference_value: 0.446 group: PS tags: "S-S,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 021.02 methanethiol ... hydrogen sulfide 1.15 curve: 021.02 curve_name: methanethiol ... hydrogen sulfide curve_x: 1.15 shortname: 021.02_1.15_methanethiol--hydrogen_sulfide geometry: NCIA_Rep739x5:021.02_115 reference_value: 0.105 group: PS tags: "S-S,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 021.02 methanethiol ... hydrogen sulfide 1.25 curve: 021.02 curve_name: methanethiol ... hydrogen sulfide curve_x: 1.25 shortname: 021.02_1.25_methanethiol--hydrogen_sulfide geometry: NCIA_Rep739x5:021.02_125 reference_value: -0.110 group: PS tags: "S-S,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 021.03 methanethiol ... methanethiol 1.00 curve: 021.03 curve_name: methanethiol ... methanethiol curve_x: 1.00 shortname: 021.03_1.00_methanethiol--methanethiol geometry: NCIA_Rep739x5:021.03_100 reference_value: 2.346 group: PS tags: "S-S,scaling1.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 021.03 methanethiol ... methanethiol 1.05 curve: 021.03 curve_name: methanethiol ... methanethiol curve_x: 1.05 shortname: 021.03_1.05_methanethiol--methanethiol geometry: NCIA_Rep739x5:021.03_105 reference_value: 1.185 group: PS tags: "S-S,scaling1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 021.03 methanethiol ... methanethiol 1.10 curve: 021.03 curve_name: methanethiol ... methanethiol curve_x: 1.10 shortname: 021.03_1.10_methanethiol--methanethiol geometry: NCIA_Rep739x5:021.03_110 reference_value: 0.546 group: PS tags: "S-S,scaling1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 021.03 methanethiol ... methanethiol 1.15 curve: 021.03 curve_name: methanethiol ... methanethiol curve_x: 1.15 shortname: 021.03_1.15_methanethiol--methanethiol geometry: NCIA_Rep739x5:021.03_115 reference_value: 0.215 group: PS tags: "S-S,scaling1.15,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 021.03 methanethiol ... methanethiol 1.25 curve: 021.03 curve_name: methanethiol ... methanethiol curve_x: 1.25 shortname: 021.03_1.25_methanethiol--methanethiol geometry: NCIA_Rep739x5:021.03_125 reference_value: -0.001 group: PS tags: "S-S,scaling1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 021.04 thioacetone ... hydrogen sulfide 1.00 curve: 021.04 curve_name: thioacetone ... hydrogen sulfide curve_x: 1.00 shortname: 021.04_1.00_thioacetone--hydrogen_sulfide geometry: NCIA_Rep739x5:021.04_100 reference_value: 2.101 group: PS tags: "S-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 021.04 thioacetone ... hydrogen sulfide 1.05 curve: 021.04 curve_name: thioacetone ... hydrogen sulfide curve_x: 1.05 shortname: 021.04_1.05_thioacetone--hydrogen_sulfide geometry: NCIA_Rep739x5:021.04_105 reference_value: 0.873 group: PS tags: "S-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 021.04 thioacetone ... hydrogen sulfide 1.10 curve: 021.04 curve_name: thioacetone ... hydrogen sulfide curve_x: 1.10 shortname: 021.04_1.10_thioacetone--hydrogen_sulfide geometry: NCIA_Rep739x5:021.04_110 reference_value: 0.207 group: PS tags: "S-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 021.04 thioacetone ... hydrogen sulfide 1.15 curve: 021.04 curve_name: thioacetone ... hydrogen sulfide curve_x: 1.15 shortname: 021.04_1.15_thioacetone--hydrogen_sulfide geometry: NCIA_Rep739x5:021.04_115 reference_value: -0.122 group: PS tags: "S-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 021.04 thioacetone ... hydrogen sulfide 1.25 curve: 021.04 curve_name: thioacetone ... hydrogen sulfide curve_x: 1.25 shortname: 021.04_1.25_thioacetone--hydrogen_sulfide geometry: NCIA_Rep739x5:021.04_125 reference_value: -0.292 group: PS tags: "S-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 021.05 thioacetone ... methanethiol 1.00 curve: 021.05 curve_name: thioacetone ... methanethiol curve_x: 1.00 shortname: 021.05_1.00_thioacetone--methanethiol geometry: NCIA_Rep739x5:021.05_100 reference_value: 2.100 group: PS tags: "S-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 021.05 thioacetone ... methanethiol 1.05 curve: 021.05 curve_name: thioacetone ... methanethiol curve_x: 1.05 shortname: 021.05_1.05_thioacetone--methanethiol geometry: NCIA_Rep739x5:021.05_105 reference_value: 0.905 group: PS tags: "S-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 021.05 thioacetone ... methanethiol 1.10 curve: 021.05 curve_name: thioacetone ... methanethiol curve_x: 1.10 shortname: 021.05_1.10_thioacetone--methanethiol geometry: NCIA_Rep739x5:021.05_110 reference_value: 0.262 group: PS tags: "S-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 021.05 thioacetone ... methanethiol 1.15 curve: 021.05 curve_name: thioacetone ... methanethiol curve_x: 1.15 shortname: 021.05_1.15_thioacetone--methanethiol geometry: NCIA_Rep739x5:021.05_115 reference_value: -0.052 group: PS tags: "S-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 021.05 thioacetone ... methanethiol 1.25 curve: 021.05 curve_name: thioacetone ... methanethiol curve_x: 1.25 shortname: 021.05_1.25_thioacetone--methanethiol geometry: NCIA_Rep739x5:021.05_125 reference_value: -0.207 group: PS tags: "S-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 021.06 thioacetone ... thioacetone 1.00 curve: 021.06 curve_name: thioacetone ... thioacetone curve_x: 1.00 shortname: 021.06_1.00_thioacetone--thioacetone geometry: NCIA_Rep739x5:021.06_100 reference_value: 2.230 group: PS tags: "S-S,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 021.06 thioacetone ... thioacetone 1.05 curve: 021.06 curve_name: thioacetone ... thioacetone curve_x: 1.05 shortname: 021.06_1.05_thioacetone--thioacetone geometry: NCIA_Rep739x5:021.06_105 reference_value: 0.945 group: PS tags: "S-S,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 021.06 thioacetone ... thioacetone 1.10 curve: 021.06 curve_name: thioacetone ... thioacetone curve_x: 1.10 shortname: 021.06_1.10_thioacetone--thioacetone geometry: NCIA_Rep739x5:021.06_110 reference_value: 0.244 group: PS tags: "S-S,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 021.06 thioacetone ... thioacetone 1.15 curve: 021.06 curve_name: thioacetone ... thioacetone curve_x: 1.15 shortname: 021.06_1.15_thioacetone--thioacetone geometry: NCIA_Rep739x5:021.06_115 reference_value: -0.102 group: PS tags: "S-S,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 021.06 thioacetone ... thioacetone 1.25 curve: 021.06 curve_name: thioacetone ... thioacetone curve_x: 1.25 shortname: 021.06_1.25_thioacetone--thioacetone geometry: NCIA_Rep739x5:021.06_125 reference_value: -0.267 group: PS tags: "S-S,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 021.07 thiophene ... hydrogen sulfide 1.00 curve: 021.07 curve_name: thiophene ... hydrogen sulfide curve_x: 1.00 shortname: 021.07_1.00_thiophene--hydrogen_sulfide geometry: NCIA_Rep739x5:021.07_100 reference_value: 2.330 group: PS tags: "S-S,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 021.07 thiophene ... hydrogen sulfide 1.05 curve: 021.07 curve_name: thiophene ... hydrogen sulfide curve_x: 1.05 shortname: 021.07_1.05_thiophene--hydrogen_sulfide geometry: NCIA_Rep739x5:021.07_105 reference_value: 0.926 group: PS tags: "S-S,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 021.07 thiophene ... hydrogen sulfide 1.10 curve: 021.07 curve_name: thiophene ... hydrogen sulfide curve_x: 1.10 shortname: 021.07_1.10_thiophene--hydrogen_sulfide geometry: NCIA_Rep739x5:021.07_110 reference_value: 0.152 group: PS tags: "S-S,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 021.07 thiophene ... hydrogen sulfide 1.15 curve: 021.07 curve_name: thiophene ... hydrogen sulfide curve_x: 1.15 shortname: 021.07_1.15_thiophene--hydrogen_sulfide geometry: NCIA_Rep739x5:021.07_115 reference_value: -0.243 group: PS tags: "S-S,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 021.07 thiophene ... hydrogen sulfide 1.25 curve: 021.07 curve_name: thiophene ... hydrogen sulfide curve_x: 1.25 shortname: 021.07_1.25_thiophene--hydrogen_sulfide geometry: NCIA_Rep739x5:021.07_125 reference_value: -0.467 group: PS tags: "S-S,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 021.08 thiophene ... methanethiol 1.00 curve: 021.08 curve_name: thiophene ... methanethiol curve_x: 1.00 shortname: 021.08_1.00_thiophene--methanethiol geometry: NCIA_Rep739x5:021.08_100 reference_value: 2.360 group: PS tags: "S-S,scaling1.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 021.08 thiophene ... methanethiol 1.05 curve: 021.08 curve_name: thiophene ... methanethiol curve_x: 1.05 shortname: 021.08_1.05_thiophene--methanethiol geometry: NCIA_Rep739x5:021.08_105 reference_value: 0.926 group: PS tags: "S-S,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 021.08 thiophene ... methanethiol 1.10 curve: 021.08 curve_name: thiophene ... methanethiol curve_x: 1.10 shortname: 021.08_1.10_thiophene--methanethiol geometry: NCIA_Rep739x5:021.08_110 reference_value: 0.134 group: PS tags: "S-S,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 021.08 thiophene ... methanethiol 1.15 curve: 021.08 curve_name: thiophene ... methanethiol curve_x: 1.15 shortname: 021.08_1.15_thiophene--methanethiol geometry: NCIA_Rep739x5:021.08_115 reference_value: -0.269 group: PS tags: "S-S,scaling1.15,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 021.08 thiophene ... methanethiol 1.25 curve: 021.08 curve_name: thiophene ... methanethiol curve_x: 1.25 shortname: 021.08_1.25_thiophene--methanethiol geometry: NCIA_Rep739x5:021.08_125 reference_value: -0.496 group: PS tags: "S-S,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 021.09 thiophene ... thioacetone 1.00 curve: 021.09 curve_name: thiophene ... thioacetone curve_x: 1.00 shortname: 021.09_1.00_thiophene--thioacetone geometry: NCIA_Rep739x5:021.09_100 reference_value: 2.345 group: PS tags: "S-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 021.09 thiophene ... thioacetone 1.05 curve: 021.09 curve_name: thiophene ... thioacetone curve_x: 1.05 shortname: 021.09_1.05_thiophene--thioacetone geometry: NCIA_Rep739x5:021.09_105 reference_value: 0.832 group: PS tags: "S-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 021.09 thiophene ... thioacetone 1.10 curve: 021.09 curve_name: thiophene ... thioacetone curve_x: 1.10 shortname: 021.09_1.10_thiophene--thioacetone geometry: NCIA_Rep739x5:021.09_110 reference_value: -0.002 group: PS tags: "S-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 021.09 thiophene ... thioacetone 1.15 curve: 021.09 curve_name: thiophene ... thioacetone curve_x: 1.15 shortname: 021.09_1.15_thiophene--thioacetone geometry: NCIA_Rep739x5:021.09_115 reference_value: -0.423 group: PS tags: "S-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 021.09 thiophene ... thioacetone 1.25 curve: 021.09 curve_name: thiophene ... thioacetone curve_x: 1.25 shortname: 021.09_1.25_thiophene--thioacetone geometry: NCIA_Rep739x5:021.09_125 reference_value: -0.641 group: PS tags: "S-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 021.10 thiophene ... thiophene 1.00 curve: 021.10 curve_name: thiophene ... thiophene curve_x: 1.00 shortname: 021.10_1.00_thiophene--thiophene geometry: NCIA_Rep739x5:021.10_100 reference_value: 2.282 group: PS tags: "S-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 021.10 thiophene ... thiophene 1.05 curve: 021.10 curve_name: thiophene ... thiophene curve_x: 1.05 shortname: 021.10_1.05_thiophene--thiophene geometry: NCIA_Rep739x5:021.10_105 reference_value: 0.727 group: PS tags: "S-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 021.10 thiophene ... thiophene 1.10 curve: 021.10 curve_name: thiophene ... thiophene curve_x: 1.10 shortname: 021.10_1.10_thiophene--thiophene geometry: NCIA_Rep739x5:021.10_110 reference_value: -0.134 group: PS tags: "S-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 021.10 thiophene ... thiophene 1.15 curve: 021.10 curve_name: thiophene ... thiophene curve_x: 1.15 shortname: 021.10_1.15_thiophene--thiophene geometry: NCIA_Rep739x5:021.10_115 reference_value: -0.567 group: PS tags: "S-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 021.10 thiophene ... thiophene 1.25 curve: 021.10 curve_name: thiophene ... thiophene curve_x: 1.25 shortname: 021.10_1.25_thiophene--thiophene geometry: NCIA_Rep739x5:021.10_125 reference_value: -0.792 group: PS tags: "S-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 022.01 cyanogen fluoride ... borane(H) 1.00 curve: 022.01 curve_name: cyanogen fluoride ... borane(H) curve_x: 1.00 shortname: 022.01_1.00_cyanogen_fluoride--borane_H geometry: NCIA_Rep739x5:022.01_100 reference_value: 2.117 group: Halogens tags: "F-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.01 cyanogen fluoride ... borane(H) 1.05 curve: 022.01 curve_name: cyanogen fluoride ... borane(H) curve_x: 1.05 shortname: 022.01_1.05_cyanogen_fluoride--borane_H geometry: NCIA_Rep739x5:022.01_105 reference_value: 1.077 group: Halogens tags: "F-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.01 cyanogen fluoride ... borane(H) 1.10 curve: 022.01 curve_name: cyanogen fluoride ... borane(H) curve_x: 1.10 shortname: 022.01_1.10_cyanogen_fluoride--borane_H geometry: NCIA_Rep739x5:022.01_110 reference_value: 0.397 group: Halogens tags: "F-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.01 cyanogen fluoride ... borane(H) 1.15 curve: 022.01 curve_name: cyanogen fluoride ... borane(H) curve_x: 1.15 shortname: 022.01_1.15_cyanogen_fluoride--borane_H geometry: NCIA_Rep739x5:022.01_115 reference_value: -0.035 group: Halogens tags: "F-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.01 cyanogen fluoride ... borane(H) 1.25 curve: 022.01 curve_name: cyanogen fluoride ... borane(H) curve_x: 1.25 shortname: 022.01_1.25_cyanogen_fluoride--borane_H geometry: NCIA_Rep739x5:022.01_125 reference_value: -0.442 group: Halogens tags: "F-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.02 dihydrogen ... cyanogen fluoride 1.00 curve: 022.02 curve_name: dihydrogen ... cyanogen fluoride curve_x: 1.00 shortname: 022.02_1.00_dihydrogen--cyanogen_fluoride geometry: NCIA_Rep739x5:022.02_100 reference_value: 2.067 group: Halogens tags: "F-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.02 dihydrogen ... cyanogen fluoride 1.05 curve: 022.02 curve_name: dihydrogen ... cyanogen fluoride curve_x: 1.05 shortname: 022.02_1.05_dihydrogen--cyanogen_fluoride geometry: NCIA_Rep739x5:022.02_105 reference_value: 1.272 group: Halogens tags: "F-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.02 dihydrogen ... cyanogen fluoride 1.10 curve: 022.02 curve_name: dihydrogen ... cyanogen fluoride curve_x: 1.10 shortname: 022.02_1.10_dihydrogen--cyanogen_fluoride geometry: NCIA_Rep739x5:022.02_110 reference_value: 0.749 group: Halogens tags: "F-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.02 dihydrogen ... cyanogen fluoride 1.15 curve: 022.02 curve_name: dihydrogen ... cyanogen fluoride curve_x: 1.15 shortname: 022.02_1.15_dihydrogen--cyanogen_fluoride geometry: NCIA_Rep739x5:022.02_115 reference_value: 0.412 group: Halogens tags: "F-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.02 dihydrogen ... cyanogen fluoride 1.25 curve: 022.02 curve_name: dihydrogen ... cyanogen fluoride curve_x: 1.25 shortname: 022.02_1.25_dihydrogen--cyanogen_fluoride geometry: NCIA_Rep739x5:022.02_125 reference_value: 0.073 group: Halogens tags: "F-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.03 ethyne(H) ... cyanogen fluoride 1.00 curve: 022.03 curve_name: ethyne(H) ... cyanogen fluoride curve_x: 1.00 shortname: 022.03_1.00_ethyne_H--cyanogen_fluoride geometry: NCIA_Rep739x5:022.03_100 reference_value: 2.289 group: Halogens tags: "F-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.03 ethyne(H) ... cyanogen fluoride 1.05 curve: 022.03 curve_name: ethyne(H) ... cyanogen fluoride curve_x: 1.05 shortname: 022.03_1.05_ethyne_H--cyanogen_fluoride geometry: NCIA_Rep739x5:022.03_105 reference_value: 1.626 group: Halogens tags: "F-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.03 ethyne(H) ... cyanogen fluoride 1.10 curve: 022.03 curve_name: ethyne(H) ... cyanogen fluoride curve_x: 1.10 shortname: 022.03_1.10_ethyne_H--cyanogen_fluoride geometry: NCIA_Rep739x5:022.03_110 reference_value: 1.189 group: Halogens tags: "F-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.03 ethyne(H) ... cyanogen fluoride 1.15 curve: 022.03 curve_name: ethyne(H) ... cyanogen fluoride curve_x: 1.15 shortname: 022.03_1.15_ethyne_H--cyanogen_fluoride geometry: NCIA_Rep739x5:022.03_115 reference_value: 0.902 group: Halogens tags: "F-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.03 ethyne(H) ... cyanogen fluoride 1.25 curve: 022.03 curve_name: ethyne(H) ... cyanogen fluoride curve_x: 1.25 shortname: 022.03_1.25_ethyne_H--cyanogen_fluoride geometry: NCIA_Rep739x5:022.03_125 reference_value: 0.591 group: Halogens tags: "F-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.04 hydrogen fluoride ... cyanogen fluoride 1.00 curve: 022.04 curve_name: hydrogen fluoride ... cyanogen fluoride curve_x: 1.00 shortname: 022.04_1.00_hydrogen_fluoride--cyanogen_fluoride geometry: NCIA_Rep739x5:022.04_100 reference_value: 2.624 group: Halogens tags: "F-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.04 hydrogen fluoride ... cyanogen fluoride 1.05 curve: 022.04 curve_name: hydrogen fluoride ... cyanogen fluoride curve_x: 1.05 shortname: 022.04_1.05_hydrogen_fluoride--cyanogen_fluoride geometry: NCIA_Rep739x5:022.04_105 reference_value: 2.259 group: Halogens tags: "F-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.04 hydrogen fluoride ... cyanogen fluoride 1.10 curve: 022.04 curve_name: hydrogen fluoride ... cyanogen fluoride curve_x: 1.10 shortname: 022.04_1.10_hydrogen_fluoride--cyanogen_fluoride geometry: NCIA_Rep739x5:022.04_110 reference_value: 1.995 group: Halogens tags: "F-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.04 hydrogen fluoride ... cyanogen fluoride 1.15 curve: 022.04 curve_name: hydrogen fluoride ... cyanogen fluoride curve_x: 1.15 shortname: 022.04_1.15_hydrogen_fluoride--cyanogen_fluoride geometry: NCIA_Rep739x5:022.04_115 reference_value: 1.796 group: Halogens tags: "F-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.04 hydrogen fluoride ... cyanogen fluoride 1.25 curve: 022.04 curve_name: hydrogen fluoride ... cyanogen fluoride curve_x: 1.25 shortname: 022.04_1.25_hydrogen_fluoride--cyanogen_fluoride geometry: NCIA_Rep739x5:022.04_125 reference_value: 1.508 group: Halogens tags: "F-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.05 methane(H) ... cyanogen fluoride 1.00 curve: 022.05 curve_name: methane(H) ... cyanogen fluoride curve_x: 1.00 shortname: 022.05_1.00_methane_H--cyanogen_fluoride geometry: NCIA_Rep739x5:022.05_100 reference_value: 2.104 group: Halogens tags: "F-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 022.05 methane(H) ... cyanogen fluoride 1.05 curve: 022.05 curve_name: methane(H) ... cyanogen fluoride curve_x: 1.05 shortname: 022.05_1.05_methane_H--cyanogen_fluoride geometry: NCIA_Rep739x5:022.05_105 reference_value: 1.172 group: Halogens tags: "F-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 022.05 methane(H) ... cyanogen fluoride 1.10 curve: 022.05 curve_name: methane(H) ... cyanogen fluoride curve_x: 1.10 shortname: 022.05_1.10_methane_H--cyanogen_fluoride geometry: NCIA_Rep739x5:022.05_110 reference_value: 0.563 group: Halogens tags: "F-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 022.05 methane(H) ... cyanogen fluoride 1.15 curve: 022.05 curve_name: methane(H) ... cyanogen fluoride curve_x: 1.15 shortname: 022.05_1.15_methane_H--cyanogen_fluoride geometry: NCIA_Rep739x5:022.05_115 reference_value: 0.177 group: Halogens tags: "F-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 022.05 methane(H) ... cyanogen fluoride 1.25 curve: 022.05 curve_name: methane(H) ... cyanogen fluoride curve_x: 1.25 shortname: 022.05_1.25_methane_H--cyanogen_fluoride geometry: NCIA_Rep739x5:022.05_125 reference_value: -0.196 group: Halogens tags: "F-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 022.06 methylfluoride ... borane(H) 1.00 curve: 022.06 curve_name: methylfluoride ... borane(H) curve_x: 1.00 shortname: 022.06_1.00_methylfluoride--borane_H geometry: NCIA_Rep739x5:022.06_100 reference_value: 2.039 group: Halogens tags: "F-H,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.06 methylfluoride ... borane(H) 1.05 curve: 022.06 curve_name: methylfluoride ... borane(H) curve_x: 1.05 shortname: 022.06_1.05_methylfluoride--borane_H geometry: NCIA_Rep739x5:022.06_105 reference_value: 1.131 group: Halogens tags: "F-H,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.06 methylfluoride ... borane(H) 1.10 curve: 022.06 curve_name: methylfluoride ... borane(H) curve_x: 1.10 shortname: 022.06_1.10_methylfluoride--borane_H geometry: NCIA_Rep739x5:022.06_110 reference_value: 0.523 group: Halogens tags: "F-H,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.06 methylfluoride ... borane(H) 1.15 curve: 022.06 curve_name: methylfluoride ... borane(H) curve_x: 1.15 shortname: 022.06_1.15_methylfluoride--borane_H geometry: NCIA_Rep739x5:022.06_115 reference_value: 0.128 group: Halogens tags: "F-H,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.06 methylfluoride ... borane(H) 1.25 curve: 022.06 curve_name: methylfluoride ... borane(H) curve_x: 1.25 shortname: 022.06_1.25_methylfluoride--borane_H geometry: NCIA_Rep739x5:022.06_125 reference_value: -0.268 group: Halogens tags: "F-H,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.07 methylfluoride ... dihydrogen 1.00 curve: 022.07 curve_name: methylfluoride ... dihydrogen curve_x: 1.00 shortname: 022.07_1.00_methylfluoride--dihydrogen geometry: NCIA_Rep739x5:022.07_100 reference_value: 1.967 group: Halogens tags: "F-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.07 methylfluoride ... dihydrogen 1.05 curve: 022.07 curve_name: methylfluoride ... dihydrogen curve_x: 1.05 shortname: 022.07_1.05_methylfluoride--dihydrogen geometry: NCIA_Rep739x5:022.07_105 reference_value: 1.050 group: Halogens tags: "F-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.07 methylfluoride ... dihydrogen 1.10 curve: 022.07 curve_name: methylfluoride ... dihydrogen curve_x: 1.10 shortname: 022.07_1.10_methylfluoride--dihydrogen geometry: NCIA_Rep739x5:022.07_110 reference_value: 0.435 group: Halogens tags: "F-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.07 methylfluoride ... dihydrogen 1.15 curve: 022.07 curve_name: methylfluoride ... dihydrogen curve_x: 1.15 shortname: 022.07_1.15_methylfluoride--dihydrogen geometry: NCIA_Rep739x5:022.07_115 reference_value: 0.033 group: Halogens tags: "F-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.07 methylfluoride ... dihydrogen 1.25 curve: 022.07 curve_name: methylfluoride ... dihydrogen curve_x: 1.25 shortname: 022.07_1.25_methylfluoride--dihydrogen geometry: NCIA_Rep739x5:022.07_125 reference_value: -0.367 group: Halogens tags: "F-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.08 methylfluoride ... ethyne(H) 1.00 curve: 022.08 curve_name: methylfluoride ... ethyne(H) curve_x: 1.00 shortname: 022.08_1.00_methylfluoride--ethyne_H geometry: NCIA_Rep739x5:022.08_100 reference_value: 1.839 group: Halogens tags: "F-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.08 methylfluoride ... ethyne(H) 1.05 curve: 022.08 curve_name: methylfluoride ... ethyne(H) curve_x: 1.05 shortname: 022.08_1.05_methylfluoride--ethyne_H geometry: NCIA_Rep739x5:022.08_105 reference_value: 0.514 group: Halogens tags: "F-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.08 methylfluoride ... ethyne(H) 1.10 curve: 022.08 curve_name: methylfluoride ... ethyne(H) curve_x: 1.10 shortname: 022.08_1.10_methylfluoride--ethyne_H geometry: NCIA_Rep739x5:022.08_110 reference_value: -0.370 group: Halogens tags: "F-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.08 methylfluoride ... ethyne(H) 1.15 curve: 022.08 curve_name: methylfluoride ... ethyne(H) curve_x: 1.15 shortname: 022.08_1.15_methylfluoride--ethyne_H geometry: NCIA_Rep739x5:022.08_115 reference_value: -0.936 group: Halogens tags: "F-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.08 methylfluoride ... ethyne(H) 1.25 curve: 022.08 curve_name: methylfluoride ... ethyne(H) curve_x: 1.25 shortname: 022.08_1.25_methylfluoride--ethyne_H geometry: NCIA_Rep739x5:022.08_125 reference_value: -1.457 group: Halogens tags: "F-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.09 methylfluoride ... hydrogen fluoride 1.00 curve: 022.09 curve_name: methylfluoride ... hydrogen fluoride curve_x: 1.00 shortname: 022.09_1.00_methylfluoride--hydrogen_fluoride geometry: NCIA_Rep739x5:022.09_100 reference_value: 1.216 group: Halogens tags: "F-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.09 methylfluoride ... hydrogen fluoride 1.05 curve: 022.09 curve_name: methylfluoride ... hydrogen fluoride curve_x: 1.05 shortname: 022.09_1.05_methylfluoride--hydrogen_fluoride geometry: NCIA_Rep739x5:022.09_105 reference_value: -0.816 group: Halogens tags: "F-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.09 methylfluoride ... hydrogen fluoride 1.10 curve: 022.09 curve_name: methylfluoride ... hydrogen fluoride curve_x: 1.10 shortname: 022.09_1.10_methylfluoride--hydrogen_fluoride geometry: NCIA_Rep739x5:022.09_110 reference_value: -2.169 group: Halogens tags: "F-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.09 methylfluoride ... hydrogen fluoride 1.15 curve: 022.09 curve_name: methylfluoride ... hydrogen fluoride curve_x: 1.15 shortname: 022.09_1.15_methylfluoride--hydrogen_fluoride geometry: NCIA_Rep739x5:022.09_115 reference_value: -3.030 group: Halogens tags: "F-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.09 methylfluoride ... hydrogen fluoride 1.25 curve: 022.09 curve_name: methylfluoride ... hydrogen fluoride curve_x: 1.25 shortname: 022.09_1.25_methylfluoride--hydrogen_fluoride geometry: NCIA_Rep739x5:022.09_125 reference_value: -3.793 group: Halogens tags: "F-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.10 methylfluoride ... methane(H) 1.00 curve: 022.10 curve_name: methylfluoride ... methane(H) curve_x: 1.00 shortname: 022.10_1.00_methylfluoride--methane_H geometry: NCIA_Rep739x5:022.10_100 reference_value: 1.882 group: Halogens tags: "F-H,scaling1.00,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.10 methylfluoride ... methane(H) 1.05 curve: 022.10 curve_name: methylfluoride ... methane(H) curve_x: 1.05 shortname: 022.10_1.05_methylfluoride--methane_H geometry: NCIA_Rep739x5:022.10_105 reference_value: 0.890 group: Halogens tags: "F-H,scaling1.05,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.10 methylfluoride ... methane(H) 1.10 curve: 022.10 curve_name: methylfluoride ... methane(H) curve_x: 1.10 shortname: 022.10_1.10_methylfluoride--methane_H geometry: NCIA_Rep739x5:022.10_110 reference_value: 0.235 group: Halogens tags: "F-H,scaling1.10,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.10 methylfluoride ... methane(H) 1.15 curve: 022.10 curve_name: methylfluoride ... methane(H) curve_x: 1.15 shortname: 022.10_1.15_methylfluoride--methane_H geometry: NCIA_Rep739x5:022.10_115 reference_value: -0.183 group: Halogens tags: "F-H,scaling1.15,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 022.10 methylfluoride ... methane(H) 1.25 curve: 022.10 curve_name: methylfluoride ... methane(H) curve_x: 1.25 shortname: 022.10_1.25_methylfluoride--methane_H geometry: NCIA_Rep739x5:022.10_125 reference_value: -0.581 group: Halogens tags: "F-H,scaling1.25,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 023.01 cyanogen fluoride ... benzene 1.00 curve: 023.01 curve_name: cyanogen fluoride ... benzene curve_x: 1.00 shortname: 023.01_1.00_cyanogen_fluoride--benzene geometry: NCIA_Rep739x5:023.01_100 reference_value: 1.833 group: Halogens tags: "F-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 023.01 cyanogen fluoride ... benzene 1.05 curve: 023.01 curve_name: cyanogen fluoride ... benzene curve_x: 1.05 shortname: 023.01_1.05_cyanogen_fluoride--benzene geometry: NCIA_Rep739x5:023.01_105 reference_value: -0.036 group: Halogens tags: "F-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 023.01 cyanogen fluoride ... benzene 1.10 curve: 023.01 curve_name: cyanogen fluoride ... benzene curve_x: 1.10 shortname: 023.01_1.10_cyanogen_fluoride--benzene geometry: NCIA_Rep739x5:023.01_110 reference_value: -1.123 group: Halogens tags: "F-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 023.01 cyanogen fluoride ... benzene 1.15 curve: 023.01 curve_name: cyanogen fluoride ... benzene curve_x: 1.15 shortname: 023.01_1.15_cyanogen_fluoride--benzene geometry: NCIA_Rep739x5:023.01_115 reference_value: -1.703 group: Halogens tags: "F-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 023.01 cyanogen fluoride ... benzene 1.25 curve: 023.01 curve_name: cyanogen fluoride ... benzene curve_x: 1.25 shortname: 023.01_1.25_cyanogen_fluoride--benzene geometry: NCIA_Rep739x5:023.01_125 reference_value: -2.026 group: Halogens tags: "F-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 023.02 ethene ... cyanogen fluoride 1.00 curve: 023.02 curve_name: ethene ... cyanogen fluoride curve_x: 1.00 shortname: 023.02_1.00_ethene--cyanogen_fluoride geometry: NCIA_Rep739x5:023.02_100 reference_value: 1.990 group: Halogens tags: "F-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 023.02 ethene ... cyanogen fluoride 1.05 curve: 023.02 curve_name: ethene ... cyanogen fluoride curve_x: 1.05 shortname: 023.02_1.05_ethene--cyanogen_fluoride geometry: NCIA_Rep739x5:023.02_105 reference_value: 0.495 group: Halogens tags: "F-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 023.02 ethene ... cyanogen fluoride 1.10 curve: 023.02 curve_name: ethene ... cyanogen fluoride curve_x: 1.10 shortname: 023.02_1.10_ethene--cyanogen_fluoride geometry: NCIA_Rep739x5:023.02_110 reference_value: -0.384 group: Halogens tags: "F-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 023.02 ethene ... cyanogen fluoride 1.15 curve: 023.02 curve_name: ethene ... cyanogen fluoride curve_x: 1.15 shortname: 023.02_1.15_ethene--cyanogen_fluoride geometry: NCIA_Rep739x5:023.02_115 reference_value: -0.869 group: Halogens tags: "F-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 023.02 ethene ... cyanogen fluoride 1.25 curve: 023.02 curve_name: ethene ... cyanogen fluoride curve_x: 1.25 shortname: 023.02_1.25_ethene--cyanogen_fluoride geometry: NCIA_Rep739x5:023.02_125 reference_value: -1.191 group: Halogens tags: "F-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 023.03 ethyne(C) ... cyanogen fluoride 1.00 curve: 023.03 curve_name: ethyne(C) ... cyanogen fluoride curve_x: 1.00 shortname: 023.03_1.00_ethyne_C--cyanogen_fluoride geometry: NCIA_Rep739x5:023.03_100 reference_value: 1.920 group: Halogens tags: "F-C,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 023.03 ethyne(C) ... cyanogen fluoride 1.05 curve: 023.03 curve_name: ethyne(C) ... cyanogen fluoride curve_x: 1.05 shortname: 023.03_1.05_ethyne_C--cyanogen_fluoride geometry: NCIA_Rep739x5:023.03_105 reference_value: 0.343 group: Halogens tags: "F-C,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 023.03 ethyne(C) ... cyanogen fluoride 1.10 curve: 023.03 curve_name: ethyne(C) ... cyanogen fluoride curve_x: 1.10 shortname: 023.03_1.10_ethyne_C--cyanogen_fluoride geometry: NCIA_Rep739x5:023.03_110 reference_value: -0.572 group: Halogens tags: "F-C,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 023.03 ethyne(C) ... cyanogen fluoride 1.15 curve: 023.03 curve_name: ethyne(C) ... cyanogen fluoride curve_x: 1.15 shortname: 023.03_1.15_ethyne_C--cyanogen_fluoride geometry: NCIA_Rep739x5:023.03_115 reference_value: -1.063 group: Halogens tags: "F-C,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 023.03 ethyne(C) ... cyanogen fluoride 1.25 curve: 023.03 curve_name: ethyne(C) ... cyanogen fluoride curve_x: 1.25 shortname: 023.03_1.25_ethyne_C--cyanogen_fluoride geometry: NCIA_Rep739x5:023.03_125 reference_value: -1.362 group: Halogens tags: "F-C,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 023.04 methane(C) ... cyanogen fluoride 1.00 curve: 023.04 curve_name: methane(C) ... cyanogen fluoride curve_x: 1.00 shortname: 023.04_1.00_methane_C--cyanogen_fluoride geometry: NCIA_Rep739x5:023.04_100 reference_value: 1.512 group: Halogens tags: "F-C,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 023.04 methane(C) ... cyanogen fluoride 1.05 curve: 023.04 curve_name: methane(C) ... cyanogen fluoride curve_x: 1.05 shortname: 023.04_1.05_methane_C--cyanogen_fluoride geometry: NCIA_Rep739x5:023.04_105 reference_value: 0.338 group: Halogens tags: "F-C,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 023.04 methane(C) ... cyanogen fluoride 1.10 curve: 023.04 curve_name: methane(C) ... cyanogen fluoride curve_x: 1.10 shortname: 023.04_1.10_methane_C--cyanogen_fluoride geometry: NCIA_Rep739x5:023.04_110 reference_value: -0.329 group: Halogens tags: "F-C,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 023.04 methane(C) ... cyanogen fluoride 1.15 curve: 023.04 curve_name: methane(C) ... cyanogen fluoride curve_x: 1.15 shortname: 023.04_1.15_methane_C--cyanogen_fluoride geometry: NCIA_Rep739x5:023.04_115 reference_value: -0.678 group: Halogens tags: "F-C,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 023.04 methane(C) ... cyanogen fluoride 1.25 curve: 023.04 curve_name: methane(C) ... cyanogen fluoride curve_x: 1.25 shortname: 023.04_1.25_methane_C--cyanogen_fluoride geometry: NCIA_Rep739x5:023.04_125 reference_value: -0.869 group: Halogens tags: "F-C,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 023.05 methylfluoride ... benzene 1.00 curve: 023.05 curve_name: methylfluoride ... benzene curve_x: 1.00 shortname: 023.05_1.00_methylfluoride--benzene geometry: NCIA_Rep739x5:023.05_100 reference_value: 2.316 group: Halogens tags: "F-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 023.05 methylfluoride ... benzene 1.05 curve: 023.05 curve_name: methylfluoride ... benzene curve_x: 1.05 shortname: 023.05_1.05_methylfluoride--benzene geometry: NCIA_Rep739x5:023.05_105 reference_value: 1.102 group: Halogens tags: "F-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 023.05 methylfluoride ... benzene 1.10 curve: 023.05 curve_name: methylfluoride ... benzene curve_x: 1.10 shortname: 023.05_1.10_methylfluoride--benzene geometry: NCIA_Rep739x5:023.05_110 reference_value: 0.403 group: Halogens tags: "F-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 023.05 methylfluoride ... benzene 1.15 curve: 023.05 curve_name: methylfluoride ... benzene curve_x: 1.15 shortname: 023.05_1.15_methylfluoride--benzene geometry: NCIA_Rep739x5:023.05_115 reference_value: 0.025 group: Halogens tags: "F-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 023.05 methylfluoride ... benzene 1.25 curve: 023.05 curve_name: methylfluoride ... benzene curve_x: 1.25 shortname: 023.05_1.25_methylfluoride--benzene geometry: NCIA_Rep739x5:023.05_125 reference_value: -0.234 group: Halogens tags: "F-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 023.06 methylfluoride ... ethene 1.00 curve: 023.06 curve_name: methylfluoride ... ethene curve_x: 1.00 shortname: 023.06_1.00_methylfluoride--ethene geometry: NCIA_Rep739x5:023.06_100 reference_value: 2.075 group: Halogens tags: "F-C,scaling1.00,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 023.06 methylfluoride ... ethene 1.05 curve: 023.06 curve_name: methylfluoride ... ethene curve_x: 1.05 shortname: 023.06_1.05_methylfluoride--ethene geometry: NCIA_Rep739x5:023.06_105 reference_value: 1.099 group: Halogens tags: "F-C,scaling1.05,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 023.06 methylfluoride ... ethene 1.10 curve: 023.06 curve_name: methylfluoride ... ethene curve_x: 1.10 shortname: 023.06_1.10_methylfluoride--ethene geometry: NCIA_Rep739x5:023.06_110 reference_value: 0.520 group: Halogens tags: "F-C,scaling1.10,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 023.06 methylfluoride ... ethene 1.15 curve: 023.06 curve_name: methylfluoride ... ethene curve_x: 1.15 shortname: 023.06_1.15_methylfluoride--ethene geometry: NCIA_Rep739x5:023.06_115 reference_value: 0.188 group: Halogens tags: "F-C,scaling1.15,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 023.06 methylfluoride ... ethene 1.25 curve: 023.06 curve_name: methylfluoride ... ethene curve_x: 1.25 shortname: 023.06_1.25_methylfluoride--ethene geometry: NCIA_Rep739x5:023.06_125 reference_value: -0.079 group: Halogens tags: "F-C,scaling1.25,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 023.07 methylfluoride ... ethyne(C) 1.00 curve: 023.07 curve_name: methylfluoride ... ethyne(C) curve_x: 1.00 shortname: 023.07_1.00_methylfluoride--ethyne_C geometry: NCIA_Rep739x5:023.07_100 reference_value: 2.173 group: Halogens tags: "F-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 023.07 methylfluoride ... ethyne(C) 1.05 curve: 023.07 curve_name: methylfluoride ... ethyne(C) curve_x: 1.05 shortname: 023.07_1.05_methylfluoride--ethyne_C geometry: NCIA_Rep739x5:023.07_105 reference_value: 1.267 group: Halogens tags: "F-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 023.07 methylfluoride ... ethyne(C) 1.10 curve: 023.07 curve_name: methylfluoride ... ethyne(C) curve_x: 1.10 shortname: 023.07_1.10_methylfluoride--ethyne_C geometry: NCIA_Rep739x5:023.07_110 reference_value: 0.733 group: Halogens tags: "F-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 023.07 methylfluoride ... ethyne(C) 1.15 curve: 023.07 curve_name: methylfluoride ... ethyne(C) curve_x: 1.15 shortname: 023.07_1.15_methylfluoride--ethyne_C geometry: NCIA_Rep739x5:023.07_115 reference_value: 0.425 group: Halogens tags: "F-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 023.07 methylfluoride ... ethyne(C) 1.25 curve: 023.07 curve_name: methylfluoride ... ethyne(C) curve_x: 1.25 shortname: 023.07_1.25_methylfluoride--ethyne_C geometry: NCIA_Rep739x5:023.07_125 reference_value: 0.158 group: Halogens tags: "F-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 023.08 methylfluoride ... methane(C) 1.00 curve: 023.08 curve_name: methylfluoride ... methane(C) curve_x: 1.00 shortname: 023.08_1.00_methylfluoride--methane_C geometry: NCIA_Rep739x5:023.08_100 reference_value: 1.521 group: Halogens tags: "F-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 023.08 methylfluoride ... methane(C) 1.05 curve: 023.08 curve_name: methylfluoride ... methane(C) curve_x: 1.05 shortname: 023.08_1.05_methylfluoride--methane_C geometry: NCIA_Rep739x5:023.08_105 reference_value: 0.514 group: Halogens tags: "F-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 023.08 methylfluoride ... methane(C) 1.10 curve: 023.08 curve_name: methylfluoride ... methane(C) curve_x: 1.10 shortname: 023.08_1.10_methylfluoride--methane_C geometry: NCIA_Rep739x5:023.08_110 reference_value: -0.073 group: Halogens tags: "F-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 023.08 methylfluoride ... methane(C) 1.15 curve: 023.08 curve_name: methylfluoride ... methane(C) curve_x: 1.15 shortname: 023.08_1.15_methylfluoride--methane_C geometry: NCIA_Rep739x5:023.08_115 reference_value: -0.390 group: Halogens tags: "F-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 023.08 methylfluoride ... methane(C) 1.25 curve: 023.08 curve_name: methylfluoride ... methane(C) curve_x: 1.25 shortname: 023.08_1.25_methylfluoride--methane_C geometry: NCIA_Rep739x5:023.08_125 reference_value: -0.589 group: Halogens tags: "F-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 024.01 cyanogen fluoride ... ammonia 1.00 curve: 024.01 curve_name: cyanogen fluoride ... ammonia curve_x: 1.00 shortname: 024.01_1.00_cyanogen_fluoride--ammonia geometry: NCIA_Rep739x5:024.01_100 reference_value: 1.881 group: Halogens tags: "F-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.01 cyanogen fluoride ... ammonia 1.05 curve: 024.01 curve_name: cyanogen fluoride ... ammonia curve_x: 1.05 shortname: 024.01_1.05_cyanogen_fluoride--ammonia geometry: NCIA_Rep739x5:024.01_105 reference_value: -0.321 group: Halogens tags: "F-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.01 cyanogen fluoride ... ammonia 1.10 curve: 024.01 curve_name: cyanogen fluoride ... ammonia curve_x: 1.10 shortname: 024.01_1.10_cyanogen_fluoride--ammonia geometry: NCIA_Rep739x5:024.01_110 reference_value: -1.594 group: Halogens tags: "F-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.01 cyanogen fluoride ... ammonia 1.15 curve: 024.01 curve_name: cyanogen fluoride ... ammonia curve_x: 1.15 shortname: 024.01_1.15_cyanogen_fluoride--ammonia geometry: NCIA_Rep739x5:024.01_115 reference_value: -2.268 group: Halogens tags: "F-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.01 cyanogen fluoride ... ammonia 1.25 curve: 024.01 curve_name: cyanogen fluoride ... ammonia curve_x: 1.25 shortname: 024.01_1.25_cyanogen_fluoride--ammonia geometry: NCIA_Rep739x5:024.01_125 reference_value: -2.636 group: Halogens tags: "F-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.02 hydrogen cyanide ... cyanogen fluoride 1.00 curve: 024.02 curve_name: hydrogen cyanide ... cyanogen fluoride curve_x: 1.00 shortname: 024.02_1.00_hydrogen_cyanide--cyanogen_fluoride geometry: NCIA_Rep739x5:024.02_100 reference_value: 1.716 group: Halogens tags: "F-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.02 hydrogen cyanide ... cyanogen fluoride 1.05 curve: 024.02 curve_name: hydrogen cyanide ... cyanogen fluoride curve_x: 1.05 shortname: 024.02_1.05_hydrogen_cyanide--cyanogen_fluoride geometry: NCIA_Rep739x5:024.02_105 reference_value: -0.256 group: Halogens tags: "F-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.02 hydrogen cyanide ... cyanogen fluoride 1.10 curve: 024.02 curve_name: hydrogen cyanide ... cyanogen fluoride curve_x: 1.10 shortname: 024.02_1.10_hydrogen_cyanide--cyanogen_fluoride geometry: NCIA_Rep739x5:024.02_110 reference_value: -1.369 group: Halogens tags: "F-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.02 hydrogen cyanide ... cyanogen fluoride 1.15 curve: 024.02 curve_name: hydrogen cyanide ... cyanogen fluoride curve_x: 1.15 shortname: 024.02_1.15_hydrogen_cyanide--cyanogen_fluoride geometry: NCIA_Rep739x5:024.02_115 reference_value: -1.939 group: Halogens tags: "F-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.02 hydrogen cyanide ... cyanogen fluoride 1.25 curve: 024.02 curve_name: hydrogen cyanide ... cyanogen fluoride curve_x: 1.25 shortname: 024.02_1.25_hydrogen_cyanide--cyanogen_fluoride geometry: NCIA_Rep739x5:024.02_125 reference_value: -2.221 group: Halogens tags: "F-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.03 methylamine ... cyanogen fluoride 1.00 curve: 024.03 curve_name: methylamine ... cyanogen fluoride curve_x: 1.00 shortname: 024.03_1.00_methylamine--cyanogen_fluoride geometry: NCIA_Rep739x5:024.03_100 reference_value: 2.058 group: Halogens tags: "F-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 024.03 methylamine ... cyanogen fluoride 1.05 curve: 024.03 curve_name: methylamine ... cyanogen fluoride curve_x: 1.05 shortname: 024.03_1.05_methylamine--cyanogen_fluoride geometry: NCIA_Rep739x5:024.03_105 reference_value: -0.306 group: Halogens tags: "F-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 024.03 methylamine ... cyanogen fluoride 1.10 curve: 024.03 curve_name: methylamine ... cyanogen fluoride curve_x: 1.10 shortname: 024.03_1.10_methylamine--cyanogen_fluoride geometry: NCIA_Rep739x5:024.03_110 reference_value: -1.675 group: Halogens tags: "F-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 024.03 methylamine ... cyanogen fluoride 1.15 curve: 024.03 curve_name: methylamine ... cyanogen fluoride curve_x: 1.15 shortname: 024.03_1.15_methylamine--cyanogen_fluoride geometry: NCIA_Rep739x5:024.03_115 reference_value: -2.407 group: Halogens tags: "F-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 024.03 methylamine ... cyanogen fluoride 1.25 curve: 024.03 curve_name: methylamine ... cyanogen fluoride curve_x: 1.25 shortname: 024.03_1.25_methylamine--cyanogen_fluoride geometry: NCIA_Rep739x5:024.03_125 reference_value: -2.811 group: Halogens tags: "F-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 024.04 methylfluoride ... ammonia 1.00 curve: 024.04 curve_name: methylfluoride ... ammonia curve_x: 1.00 shortname: 024.04_1.00_methylfluoride--ammonia geometry: NCIA_Rep739x5:024.04_100 reference_value: 2.257 group: Halogens tags: "F-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.04 methylfluoride ... ammonia 1.05 curve: 024.04 curve_name: methylfluoride ... ammonia curve_x: 1.05 shortname: 024.04_1.05_methylfluoride--ammonia geometry: NCIA_Rep739x5:024.04_105 reference_value: 1.386 group: Halogens tags: "F-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.04 methylfluoride ... ammonia 1.10 curve: 024.04 curve_name: methylfluoride ... ammonia curve_x: 1.10 shortname: 024.04_1.10_methylfluoride--ammonia geometry: NCIA_Rep739x5:024.04_110 reference_value: 0.848 group: Halogens tags: "F-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.04 methylfluoride ... ammonia 1.15 curve: 024.04 curve_name: methylfluoride ... ammonia curve_x: 1.15 shortname: 024.04_1.15_methylfluoride--ammonia geometry: NCIA_Rep739x5:024.04_115 reference_value: 0.520 group: Halogens tags: "F-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.04 methylfluoride ... ammonia 1.25 curve: 024.04 curve_name: methylfluoride ... ammonia curve_x: 1.25 shortname: 024.04_1.25_methylfluoride--ammonia geometry: NCIA_Rep739x5:024.04_125 reference_value: 0.208 group: Halogens tags: "F-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.05 methylfluoride ... hydrogen cyanide 1.00 curve: 024.05 curve_name: methylfluoride ... hydrogen cyanide curve_x: 1.00 shortname: 024.05_1.00_methylfluoride--hydrogen_cyanide geometry: NCIA_Rep739x5:024.05_100 reference_value: 2.016 group: Halogens tags: "F-N,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.05 methylfluoride ... hydrogen cyanide 1.05 curve: 024.05 curve_name: methylfluoride ... hydrogen cyanide curve_x: 1.05 shortname: 024.05_1.05_methylfluoride--hydrogen_cyanide geometry: NCIA_Rep739x5:024.05_105 reference_value: 1.106 group: Halogens tags: "F-N,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.05 methylfluoride ... hydrogen cyanide 1.10 curve: 024.05 curve_name: methylfluoride ... hydrogen cyanide curve_x: 1.10 shortname: 024.05_1.10_methylfluoride--hydrogen_cyanide geometry: NCIA_Rep739x5:024.05_110 reference_value: 0.571 group: Halogens tags: "F-N,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.05 methylfluoride ... hydrogen cyanide 1.15 curve: 024.05 curve_name: methylfluoride ... hydrogen cyanide curve_x: 1.15 shortname: 024.05_1.15_methylfluoride--hydrogen_cyanide geometry: NCIA_Rep739x5:024.05_115 reference_value: 0.267 group: Halogens tags: "F-N,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.05 methylfluoride ... hydrogen cyanide 1.25 curve: 024.05 curve_name: methylfluoride ... hydrogen cyanide curve_x: 1.25 shortname: 024.05_1.25_methylfluoride--hydrogen_cyanide geometry: NCIA_Rep739x5:024.05_125 reference_value: 0.017 group: Halogens tags: "F-N,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.06 methylfluoride ... methylamine 1.00 curve: 024.06 curve_name: methylfluoride ... methylamine curve_x: 1.00 shortname: 024.06_1.00_methylfluoride--methylamine geometry: NCIA_Rep739x5:024.06_100 reference_value: 2.235 group: Halogens tags: "F-N,scaling1.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 024.06 methylfluoride ... methylamine 1.05 curve: 024.06 curve_name: methylfluoride ... methylamine curve_x: 1.05 shortname: 024.06_1.05_methylfluoride--methylamine geometry: NCIA_Rep739x5:024.06_105 reference_value: 1.241 group: Halogens tags: "F-N,scaling1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 024.06 methylfluoride ... methylamine 1.10 curve: 024.06 curve_name: methylfluoride ... methylamine curve_x: 1.10 shortname: 024.06_1.10_methylfluoride--methylamine geometry: NCIA_Rep739x5:024.06_110 reference_value: 0.636 group: Halogens tags: "F-N,scaling1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 024.06 methylfluoride ... methylamine 1.15 curve: 024.06 curve_name: methylfluoride ... methylamine curve_x: 1.15 shortname: 024.06_1.15_methylfluoride--methylamine geometry: NCIA_Rep739x5:024.06_115 reference_value: 0.274 group: Halogens tags: "F-N,scaling1.15,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 024.06 methylfluoride ... methylamine 1.25 curve: 024.06 curve_name: methylfluoride ... methylamine curve_x: 1.25 shortname: 024.06_1.25_methylfluoride--methylamine geometry: NCIA_Rep739x5:024.06_125 reference_value: -0.048 group: Halogens tags: "F-N,scaling1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 024.07 nitromethane ... cyanogen fluoride 1.00 curve: 024.07 curve_name: nitromethane ... cyanogen fluoride curve_x: 1.00 shortname: 024.07_1.00_nitromethane--cyanogen_fluoride geometry: NCIA_Rep739x5:024.07_100 reference_value: 0.825 group: Halogens tags: "F-N,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.07 nitromethane ... cyanogen fluoride 1.05 curve: 024.07 curve_name: nitromethane ... cyanogen fluoride curve_x: 1.05 shortname: 024.07_1.05_nitromethane--cyanogen_fluoride geometry: NCIA_Rep739x5:024.07_105 reference_value: -0.043 group: Halogens tags: "F-N,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.07 nitromethane ... cyanogen fluoride 1.10 curve: 024.07 curve_name: nitromethane ... cyanogen fluoride curve_x: 1.10 shortname: 024.07_1.10_nitromethane--cyanogen_fluoride geometry: NCIA_Rep739x5:024.07_110 reference_value: -0.435 group: Halogens tags: "F-N,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.07 nitromethane ... cyanogen fluoride 1.15 curve: 024.07 curve_name: nitromethane ... cyanogen fluoride curve_x: 1.15 shortname: 024.07_1.15_nitromethane--cyanogen_fluoride geometry: NCIA_Rep739x5:024.07_115 reference_value: -0.559 group: Halogens tags: "F-N,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.07 nitromethane ... cyanogen fluoride 1.25 curve: 024.07 curve_name: nitromethane ... cyanogen fluoride curve_x: 1.25 shortname: 024.07_1.25_nitromethane--cyanogen_fluoride geometry: NCIA_Rep739x5:024.07_125 reference_value: -0.452 group: Halogens tags: "F-N,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.08 pyridine ... cyanogen fluoride 1.00 curve: 024.08 curve_name: pyridine ... cyanogen fluoride curve_x: 1.00 shortname: 024.08_1.00_pyridine--cyanogen_fluoride geometry: NCIA_Rep739x5:024.08_100 reference_value: 2.194 group: Halogens tags: "F-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.08 pyridine ... cyanogen fluoride 1.05 curve: 024.08 curve_name: pyridine ... cyanogen fluoride curve_x: 1.05 shortname: 024.08_1.05_pyridine--cyanogen_fluoride geometry: NCIA_Rep739x5:024.08_105 reference_value: -0.174 group: Halogens tags: "F-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.08 pyridine ... cyanogen fluoride 1.10 curve: 024.08 curve_name: pyridine ... cyanogen fluoride curve_x: 1.10 shortname: 024.08_1.10_pyridine--cyanogen_fluoride geometry: NCIA_Rep739x5:024.08_110 reference_value: -1.548 group: Halogens tags: "F-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.08 pyridine ... cyanogen fluoride 1.15 curve: 024.08 curve_name: pyridine ... cyanogen fluoride curve_x: 1.15 shortname: 024.08_1.15_pyridine--cyanogen_fluoride geometry: NCIA_Rep739x5:024.08_115 reference_value: -2.279 group: Halogens tags: "F-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.08 pyridine ... cyanogen fluoride 1.25 curve: 024.08 curve_name: pyridine ... cyanogen fluoride curve_x: 1.25 shortname: 024.08_1.25_pyridine--cyanogen_fluoride geometry: NCIA_Rep739x5:024.08_125 reference_value: -2.692 group: Halogens tags: "F-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 024.09 pyridine ... methylfluoride 1.00 curve: 024.09 curve_name: pyridine ... methylfluoride curve_x: 1.00 shortname: 024.09_1.00_pyridine--methylfluoride geometry: NCIA_Rep739x5:024.09_100 reference_value: 2.239 group: Halogens tags: "F-N,scaling1.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 024.09 pyridine ... methylfluoride 1.05 curve: 024.09 curve_name: pyridine ... methylfluoride curve_x: 1.05 shortname: 024.09_1.05_pyridine--methylfluoride geometry: NCIA_Rep739x5:024.09_105 reference_value: 1.158 group: Halogens tags: "F-N,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 024.09 pyridine ... methylfluoride 1.10 curve: 024.09 curve_name: pyridine ... methylfluoride curve_x: 1.10 shortname: 024.09_1.10_pyridine--methylfluoride geometry: NCIA_Rep739x5:024.09_110 reference_value: 0.515 group: Halogens tags: "F-N,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 024.09 pyridine ... methylfluoride 1.15 curve: 024.09 curve_name: pyridine ... methylfluoride curve_x: 1.15 shortname: 024.09_1.15_pyridine--methylfluoride geometry: NCIA_Rep739x5:024.09_115 reference_value: 0.144 group: Halogens tags: "F-N,scaling1.15,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 024.09 pyridine ... methylfluoride 1.25 curve: 024.09 curve_name: pyridine ... methylfluoride curve_x: 1.25 shortname: 024.09_1.25_pyridine--methylfluoride geometry: NCIA_Rep739x5:024.09_125 reference_value: -0.159 group: Halogens tags: "F-N,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 025.01 cyanogen fluoride ... acetone 1.00 curve: 025.01 curve_name: cyanogen fluoride ... acetone curve_x: 1.00 shortname: 025.01_1.00_cyanogen_fluoride--acetone geometry: NCIA_Rep739x5:025.01_100 reference_value: 1.084 group: Halogens tags: "F-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 025.01 cyanogen fluoride ... acetone 1.05 curve: 025.01 curve_name: cyanogen fluoride ... acetone curve_x: 1.05 shortname: 025.01_1.05_cyanogen_fluoride--acetone geometry: NCIA_Rep739x5:025.01_105 reference_value: -1.009 group: Halogens tags: "F-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 025.01 cyanogen fluoride ... acetone 1.10 curve: 025.01 curve_name: cyanogen fluoride ... acetone curve_x: 1.10 shortname: 025.01_1.10_cyanogen_fluoride--acetone geometry: NCIA_Rep739x5:025.01_110 reference_value: -2.157 group: Halogens tags: "F-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 025.01 cyanogen fluoride ... acetone 1.15 curve: 025.01 curve_name: cyanogen fluoride ... acetone curve_x: 1.15 shortname: 025.01_1.15_cyanogen_fluoride--acetone geometry: NCIA_Rep739x5:025.01_115 reference_value: -2.715 group: Halogens tags: "F-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 025.01 cyanogen fluoride ... acetone 1.25 curve: 025.01 curve_name: cyanogen fluoride ... acetone curve_x: 1.25 shortname: 025.01_1.25_cyanogen_fluoride--acetone geometry: NCIA_Rep739x5:025.01_125 reference_value: -2.913 group: Halogens tags: "F-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 025.02 furan ... cyanogen fluoride 1.00 curve: 025.02 curve_name: furan ... cyanogen fluoride curve_x: 1.00 shortname: 025.02_1.00_furan--cyanogen_fluoride geometry: NCIA_Rep739x5:025.02_100 reference_value: 1.583 group: Halogens tags: "F-O,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 025.02 furan ... cyanogen fluoride 1.05 curve: 025.02 curve_name: furan ... cyanogen fluoride curve_x: 1.05 shortname: 025.02_1.05_furan--cyanogen_fluoride geometry: NCIA_Rep739x5:025.02_105 reference_value: -0.071 group: Halogens tags: "F-O,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 025.02 furan ... cyanogen fluoride 1.10 curve: 025.02 curve_name: furan ... cyanogen fluoride curve_x: 1.10 shortname: 025.02_1.10_furan--cyanogen_fluoride geometry: NCIA_Rep739x5:025.02_110 reference_value: -0.974 group: Halogens tags: "F-O,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 025.02 furan ... cyanogen fluoride 1.15 curve: 025.02 curve_name: furan ... cyanogen fluoride curve_x: 1.15 shortname: 025.02_1.15_furan--cyanogen_fluoride geometry: NCIA_Rep739x5:025.02_115 reference_value: -1.418 group: Halogens tags: "F-O,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 025.02 furan ... cyanogen fluoride 1.25 curve: 025.02 curve_name: furan ... cyanogen fluoride curve_x: 1.25 shortname: 025.02_1.25_furan--cyanogen_fluoride geometry: NCIA_Rep739x5:025.02_125 reference_value: -1.601 group: Halogens tags: "F-O,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 025.03 methanol ... cyanogen fluoride 1.00 curve: 025.03 curve_name: methanol ... cyanogen fluoride curve_x: 1.00 shortname: 025.03_1.00_methanol--cyanogen_fluoride geometry: NCIA_Rep739x5:025.03_100 reference_value: 1.194 group: Halogens tags: "F-O,scaling1.00,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 025.03 methanol ... cyanogen fluoride 1.05 curve: 025.03 curve_name: methanol ... cyanogen fluoride curve_x: 1.05 shortname: 025.03_1.05_methanol--cyanogen_fluoride geometry: NCIA_Rep739x5:025.03_105 reference_value: -0.857 group: Halogens tags: "F-O,scaling1.05,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 025.03 methanol ... cyanogen fluoride 1.10 curve: 025.03 curve_name: methanol ... cyanogen fluoride curve_x: 1.10 shortname: 025.03_1.10_methanol--cyanogen_fluoride geometry: NCIA_Rep739x5:025.03_110 reference_value: -1.985 group: Halogens tags: "F-O,scaling1.10,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 025.03 methanol ... cyanogen fluoride 1.15 curve: 025.03 curve_name: methanol ... cyanogen fluoride curve_x: 1.15 shortname: 025.03_1.15_methanol--cyanogen_fluoride geometry: NCIA_Rep739x5:025.03_115 reference_value: -2.537 group: Halogens tags: "F-O,scaling1.15,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 025.03 methanol ... cyanogen fluoride 1.25 curve: 025.03 curve_name: methanol ... cyanogen fluoride curve_x: 1.25 shortname: 025.03_1.25_methanol--cyanogen_fluoride geometry: NCIA_Rep739x5:025.03_125 reference_value: -2.737 group: Halogens tags: "F-O,scaling1.25,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 025.04 methylfluoride ... acetone 1.00 curve: 025.04 curve_name: methylfluoride ... acetone curve_x: 1.00 shortname: 025.04_1.00_methylfluoride--acetone geometry: NCIA_Rep739x5:025.04_100 reference_value: 1.718 group: Halogens tags: "F-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 025.04 methylfluoride ... acetone 1.05 curve: 025.04 curve_name: methylfluoride ... acetone curve_x: 1.05 shortname: 025.04_1.05_methylfluoride--acetone geometry: NCIA_Rep739x5:025.04_105 reference_value: 0.830 group: Halogens tags: "F-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 025.04 methylfluoride ... acetone 1.10 curve: 025.04 curve_name: methylfluoride ... acetone curve_x: 1.10 shortname: 025.04_1.10_methylfluoride--acetone geometry: NCIA_Rep739x5:025.04_110 reference_value: 0.327 group: Halogens tags: "F-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 025.04 methylfluoride ... acetone 1.15 curve: 025.04 curve_name: methylfluoride ... acetone curve_x: 1.15 shortname: 025.04_1.15_methylfluoride--acetone geometry: NCIA_Rep739x5:025.04_115 reference_value: 0.056 group: Halogens tags: "F-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 025.04 methylfluoride ... acetone 1.25 curve: 025.04 curve_name: methylfluoride ... acetone curve_x: 1.25 shortname: 025.04_1.25_methylfluoride--acetone geometry: NCIA_Rep739x5:025.04_125 reference_value: -0.134 group: Halogens tags: "F-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 025.05 methylfluoride ... furan 1.00 curve: 025.05 curve_name: methylfluoride ... furan curve_x: 1.00 shortname: 025.05_1.00_methylfluoride--furan geometry: NCIA_Rep739x5:025.05_100 reference_value: 1.776 group: Halogens tags: "F-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 025.05 methylfluoride ... furan 1.05 curve: 025.05 curve_name: methylfluoride ... furan curve_x: 1.05 shortname: 025.05_1.05_methylfluoride--furan geometry: NCIA_Rep739x5:025.05_105 reference_value: 0.697 group: Halogens tags: "F-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 025.05 methylfluoride ... furan 1.10 curve: 025.05 curve_name: methylfluoride ... furan curve_x: 1.10 shortname: 025.05_1.10_methylfluoride--furan geometry: NCIA_Rep739x5:025.05_110 reference_value: 0.086 group: Halogens tags: "F-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 025.05 methylfluoride ... furan 1.15 curve: 025.05 curve_name: methylfluoride ... furan curve_x: 1.15 shortname: 025.05_1.15_methylfluoride--furan geometry: NCIA_Rep739x5:025.05_115 reference_value: -0.241 group: Halogens tags: "F-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 025.05 methylfluoride ... furan 1.25 curve: 025.05 curve_name: methylfluoride ... furan curve_x: 1.25 shortname: 025.05_1.25_methylfluoride--furan geometry: NCIA_Rep739x5:025.05_125 reference_value: -0.455 group: Halogens tags: "F-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 025.06 methylfluoride ... methanol 1.00 curve: 025.06 curve_name: methylfluoride ... methanol curve_x: 1.00 shortname: 025.06_1.00_methylfluoride--methanol geometry: NCIA_Rep739x5:025.06_100 reference_value: 1.944 group: Halogens tags: "F-O,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 025.06 methylfluoride ... methanol 1.05 curve: 025.06 curve_name: methylfluoride ... methanol curve_x: 1.05 shortname: 025.06_1.05_methylfluoride--methanol geometry: NCIA_Rep739x5:025.06_105 reference_value: 1.047 group: Halogens tags: "F-O,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 025.06 methylfluoride ... methanol 1.10 curve: 025.06 curve_name: methylfluoride ... methanol curve_x: 1.10 shortname: 025.06_1.10_methylfluoride--methanol geometry: NCIA_Rep739x5:025.06_110 reference_value: 0.525 group: Halogens tags: "F-O,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 025.06 methylfluoride ... methanol 1.15 curve: 025.06 curve_name: methylfluoride ... methanol curve_x: 1.15 shortname: 025.06_1.15_methylfluoride--methanol geometry: NCIA_Rep739x5:025.06_115 reference_value: 0.228 group: Halogens tags: "F-O,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 025.06 methylfluoride ... methanol 1.25 curve: 025.06 curve_name: methylfluoride ... methanol curve_x: 1.25 shortname: 025.06_1.25_methylfluoride--methanol geometry: NCIA_Rep739x5:025.06_125 reference_value: -0.014 group: Halogens tags: "F-O,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 025.07 water ... cyanogen fluoride 1.00 curve: 025.07 curve_name: water ... cyanogen fluoride curve_x: 1.00 shortname: 025.07_1.00_water--cyanogen_fluoride geometry: NCIA_Rep739x5:025.07_100 reference_value: 1.308 group: Halogens tags: "F-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 025.07 water ... cyanogen fluoride 1.05 curve: 025.07 curve_name: water ... cyanogen fluoride curve_x: 1.05 shortname: 025.07_1.05_water--cyanogen_fluoride geometry: NCIA_Rep739x5:025.07_105 reference_value: -0.677 group: Halogens tags: "F-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 025.07 water ... cyanogen fluoride 1.10 curve: 025.07 curve_name: water ... cyanogen fluoride curve_x: 1.10 shortname: 025.07_1.10_water--cyanogen_fluoride geometry: NCIA_Rep739x5:025.07_110 reference_value: -1.772 group: Halogens tags: "F-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 025.07 water ... cyanogen fluoride 1.15 curve: 025.07 curve_name: water ... cyanogen fluoride curve_x: 1.15 shortname: 025.07_1.15_water--cyanogen_fluoride geometry: NCIA_Rep739x5:025.07_115 reference_value: -2.311 group: Halogens tags: "F-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 025.07 water ... cyanogen fluoride 1.25 curve: 025.07 curve_name: water ... cyanogen fluoride curve_x: 1.25 shortname: 025.07_1.25_water--cyanogen_fluoride geometry: NCIA_Rep739x5:025.07_125 reference_value: -2.524 group: Halogens tags: "F-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 025.08 water ... methylfluoride 1.00 curve: 025.08 curve_name: water ... methylfluoride curve_x: 1.00 shortname: 025.08_1.00_water--methylfluoride geometry: NCIA_Rep739x5:025.08_100 reference_value: 1.939 group: Halogens tags: "F-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 025.08 water ... methylfluoride 1.05 curve: 025.08 curve_name: water ... methylfluoride curve_x: 1.05 shortname: 025.08_1.05_water--methylfluoride geometry: NCIA_Rep739x5:025.08_105 reference_value: 1.144 group: Halogens tags: "F-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 025.08 water ... methylfluoride 1.10 curve: 025.08 curve_name: water ... methylfluoride curve_x: 1.10 shortname: 025.08_1.10_water--methylfluoride geometry: NCIA_Rep739x5:025.08_110 reference_value: 0.677 group: Halogens tags: "F-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 025.08 water ... methylfluoride 1.15 curve: 025.08 curve_name: water ... methylfluoride curve_x: 1.15 shortname: 025.08_1.15_water--methylfluoride geometry: NCIA_Rep739x5:025.08_115 reference_value: 0.408 group: Halogens tags: "F-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 025.08 water ... methylfluoride 1.25 curve: 025.08 curve_name: water ... methylfluoride curve_x: 1.25 shortname: 025.08_1.25_water--methylfluoride geometry: NCIA_Rep739x5:025.08_125 reference_value: 0.172 group: Halogens tags: "F-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 026.01 cyanogen fluoride ... CH3PCH2 1.00 curve: 026.01 curve_name: cyanogen fluoride ... CH3PCH2 curve_x: 1.00 shortname: 026.01_1.00_cyanogen_fluoride--CH3PCH2 geometry: NCIA_Rep739x5:026.01_100 reference_value: 2.510 group: Halogens tags: "F-P,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 026.01 cyanogen fluoride ... CH3PCH2 1.05 curve: 026.01 curve_name: cyanogen fluoride ... CH3PCH2 curve_x: 1.05 shortname: 026.01_1.05_cyanogen_fluoride--CH3PCH2 geometry: NCIA_Rep739x5:026.01_105 reference_value: 0.424 group: Halogens tags: "F-P,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 026.01 cyanogen fluoride ... CH3PCH2 1.10 curve: 026.01 curve_name: cyanogen fluoride ... CH3PCH2 curve_x: 1.10 shortname: 026.01_1.10_cyanogen_fluoride--CH3PCH2 geometry: NCIA_Rep739x5:026.01_110 reference_value: -0.780 group: Halogens tags: "F-P,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 026.01 cyanogen fluoride ... CH3PCH2 1.15 curve: 026.01 curve_name: cyanogen fluoride ... CH3PCH2 curve_x: 1.15 shortname: 026.01_1.15_cyanogen_fluoride--CH3PCH2 geometry: NCIA_Rep739x5:026.01_115 reference_value: -1.418 group: Halogens tags: "F-P,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 026.01 cyanogen fluoride ... CH3PCH2 1.25 curve: 026.01 curve_name: cyanogen fluoride ... CH3PCH2 curve_x: 1.25 shortname: 026.01_1.25_cyanogen_fluoride--CH3PCH2 geometry: NCIA_Rep739x5:026.01_125 reference_value: -1.779 group: Halogens tags: "F-P,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 026.02 methylfluoride ... CH3PCH2 1.00 curve: 026.02 curve_name: methylfluoride ... CH3PCH2 curve_x: 1.00 shortname: 026.02_1.00_methylfluoride--CH3PCH2 geometry: NCIA_Rep739x5:026.02_100 reference_value: 2.431 group: Halogens tags: "F-P,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 026.02 methylfluoride ... CH3PCH2 1.05 curve: 026.02 curve_name: methylfluoride ... CH3PCH2 curve_x: 1.05 shortname: 026.02_1.05_methylfluoride--CH3PCH2 geometry: NCIA_Rep739x5:026.02_105 reference_value: 1.177 group: Halogens tags: "F-P,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 026.02 methylfluoride ... CH3PCH2 1.10 curve: 026.02 curve_name: methylfluoride ... CH3PCH2 curve_x: 1.10 shortname: 026.02_1.10_methylfluoride--CH3PCH2 geometry: NCIA_Rep739x5:026.02_110 reference_value: 0.428 group: Halogens tags: "F-P,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 026.02 methylfluoride ... CH3PCH2 1.15 curve: 026.02 curve_name: methylfluoride ... CH3PCH2 curve_x: 1.15 shortname: 026.02_1.15_methylfluoride--CH3PCH2 geometry: NCIA_Rep739x5:026.02_115 reference_value: 0.001 group: Halogens tags: "F-P,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 026.02 methylfluoride ... CH3PCH2 1.25 curve: 026.02 curve_name: methylfluoride ... CH3PCH2 curve_x: 1.25 shortname: 026.02_1.25_methylfluoride--CH3PCH2 geometry: NCIA_Rep739x5:026.02_125 reference_value: -0.334 group: Halogens tags: "F-P,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 026.03 phosphine ... cyanogen fluoride 1.00 curve: 026.03 curve_name: phosphine ... cyanogen fluoride curve_x: 1.00 shortname: 026.03_1.00_phosphine--cyanogen_fluoride geometry: NCIA_Rep739x5:026.03_100 reference_value: 2.250 group: Halogens tags: "F-P,scaling1.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 026.03 phosphine ... cyanogen fluoride 1.05 curve: 026.03 curve_name: phosphine ... cyanogen fluoride curve_x: 1.05 shortname: 026.03_1.05_phosphine--cyanogen_fluoride geometry: NCIA_Rep739x5:026.03_105 reference_value: 0.445 group: Halogens tags: "F-P,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 026.03 phosphine ... cyanogen fluoride 1.10 curve: 026.03 curve_name: phosphine ... cyanogen fluoride curve_x: 1.10 shortname: 026.03_1.10_phosphine--cyanogen_fluoride geometry: NCIA_Rep739x5:026.03_110 reference_value: -0.582 group: Halogens tags: "F-P,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 026.03 phosphine ... cyanogen fluoride 1.15 curve: 026.03 curve_name: phosphine ... cyanogen fluoride curve_x: 1.15 shortname: 026.03_1.15_phosphine--cyanogen_fluoride geometry: NCIA_Rep739x5:026.03_115 reference_value: -1.119 group: Halogens tags: "F-P,scaling1.15,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 026.03 phosphine ... cyanogen fluoride 1.25 curve: 026.03 curve_name: phosphine ... cyanogen fluoride curve_x: 1.25 shortname: 026.03_1.25_phosphine--cyanogen_fluoride geometry: NCIA_Rep739x5:026.03_125 reference_value: -1.412 group: Halogens tags: "F-P,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 026.04 phosphine ... methylfluoride 1.00 curve: 026.04 curve_name: phosphine ... methylfluoride curve_x: 1.00 shortname: 026.04_1.00_phosphine--methylfluoride geometry: NCIA_Rep739x5:026.04_100 reference_value: 2.345 group: Halogens tags: "F-P,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 026.04 phosphine ... methylfluoride 1.05 curve: 026.04 curve_name: phosphine ... methylfluoride curve_x: 1.05 shortname: 026.04_1.05_phosphine--methylfluoride geometry: NCIA_Rep739x5:026.04_105 reference_value: 1.198 group: Halogens tags: "F-P,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 026.04 phosphine ... methylfluoride 1.10 curve: 026.04 curve_name: phosphine ... methylfluoride curve_x: 1.10 shortname: 026.04_1.10_phosphine--methylfluoride geometry: NCIA_Rep739x5:026.04_110 reference_value: 0.517 group: Halogens tags: "F-P,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 026.04 phosphine ... methylfluoride 1.15 curve: 026.04 curve_name: phosphine ... methylfluoride curve_x: 1.15 shortname: 026.04_1.15_phosphine--methylfluoride geometry: NCIA_Rep739x5:026.04_115 reference_value: 0.128 group: Halogens tags: "F-P,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 026.04 phosphine ... methylfluoride 1.25 curve: 026.04 curve_name: phosphine ... methylfluoride curve_x: 1.25 shortname: 026.04_1.25_phosphine--methylfluoride geometry: NCIA_Rep739x5:026.04_125 reference_value: -0.180 group: Halogens tags: "F-P,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 026.05 trimethylphosphine ... cyanogen fluoride 1.00 curve: 026.05 curve_name: trimethylphosphine ... cyanogen fluoride curve_x: 1.00 shortname: 026.05_1.00_trimethylphosphine--cyanogen_fluoride geometry: NCIA_Rep739x5:026.05_100 reference_value: 2.909 group: Halogens tags: "F-P,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 026.05 trimethylphosphine ... cyanogen fluoride 1.05 curve: 026.05 curve_name: trimethylphosphine ... cyanogen fluoride curve_x: 1.05 shortname: 026.05_1.05_trimethylphosphine--cyanogen_fluoride geometry: NCIA_Rep739x5:026.05_105 reference_value: 0.363 group: Halogens tags: "F-P,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 026.05 trimethylphosphine ... cyanogen fluoride 1.10 curve: 026.05 curve_name: trimethylphosphine ... cyanogen fluoride curve_x: 1.10 shortname: 026.05_1.10_trimethylphosphine--cyanogen_fluoride geometry: NCIA_Rep739x5:026.05_110 reference_value: -1.141 group: Halogens tags: "F-P,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 026.05 trimethylphosphine ... cyanogen fluoride 1.15 curve: 026.05 curve_name: trimethylphosphine ... cyanogen fluoride curve_x: 1.15 shortname: 026.05_1.15_trimethylphosphine--cyanogen_fluoride geometry: NCIA_Rep739x5:026.05_115 reference_value: -1.962 group: Halogens tags: "F-P,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 026.05 trimethylphosphine ... cyanogen fluoride 1.25 curve: 026.05 curve_name: trimethylphosphine ... cyanogen fluoride curve_x: 1.25 shortname: 026.05_1.25_trimethylphosphine--cyanogen_fluoride geometry: NCIA_Rep739x5:026.05_125 reference_value: -2.467 group: Halogens tags: "F-P,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 026.06 trimethylphosphine ... methylfluoride 1.00 curve: 026.06 curve_name: trimethylphosphine ... methylfluoride curve_x: 1.00 shortname: 026.06_1.00_trimethylphosphine--methylfluoride geometry: NCIA_Rep739x5:026.06_100 reference_value: 2.686 group: Halogens tags: "F-P,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 026.06 trimethylphosphine ... methylfluoride 1.05 curve: 026.06 curve_name: trimethylphosphine ... methylfluoride curve_x: 1.05 shortname: 026.06_1.05_trimethylphosphine--methylfluoride geometry: NCIA_Rep739x5:026.06_105 reference_value: 1.447 group: Halogens tags: "F-P,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 026.06 trimethylphosphine ... methylfluoride 1.10 curve: 026.06 curve_name: trimethylphosphine ... methylfluoride curve_x: 1.10 shortname: 026.06_1.10_trimethylphosphine--methylfluoride geometry: NCIA_Rep739x5:026.06_110 reference_value: 0.695 group: Halogens tags: "F-P,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 026.06 trimethylphosphine ... methylfluoride 1.15 curve: 026.06 curve_name: trimethylphosphine ... methylfluoride curve_x: 1.15 shortname: 026.06_1.15_trimethylphosphine--methylfluoride geometry: NCIA_Rep739x5:026.06_115 reference_value: 0.254 group: Halogens tags: "F-P,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 026.06 trimethylphosphine ... methylfluoride 1.25 curve: 026.06 curve_name: trimethylphosphine ... methylfluoride curve_x: 1.25 shortname: 026.06_1.25_trimethylphosphine--methylfluoride geometry: NCIA_Rep739x5:026.06_125 reference_value: -0.121 group: Halogens tags: "F-P,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 027.01 hydrogen sulfide ... cyanogen fluoride 1.00 curve: 027.01 curve_name: hydrogen sulfide ... cyanogen fluoride curve_x: 1.00 shortname: 027.01_1.00_hydrogen_sulfide--cyanogen_fluoride geometry: NCIA_Rep739x5:027.01_100 reference_value: 1.953 group: Halogens tags: "F-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 027.01 hydrogen sulfide ... cyanogen fluoride 1.05 curve: 027.01 curve_name: hydrogen sulfide ... cyanogen fluoride curve_x: 1.05 shortname: 027.01_1.05_hydrogen_sulfide--cyanogen_fluoride geometry: NCIA_Rep739x5:027.01_105 reference_value: 0.322 group: Halogens tags: "F-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 027.01 hydrogen sulfide ... cyanogen fluoride 1.10 curve: 027.01 curve_name: hydrogen sulfide ... cyanogen fluoride curve_x: 1.10 shortname: 027.01_1.10_hydrogen_sulfide--cyanogen_fluoride geometry: NCIA_Rep739x5:027.01_110 reference_value: -0.571 group: Halogens tags: "F-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 027.01 hydrogen sulfide ... cyanogen fluoride 1.15 curve: 027.01 curve_name: hydrogen sulfide ... cyanogen fluoride curve_x: 1.15 shortname: 027.01_1.15_hydrogen_sulfide--cyanogen_fluoride geometry: NCIA_Rep739x5:027.01_115 reference_value: -1.015 group: Halogens tags: "F-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 027.01 hydrogen sulfide ... cyanogen fluoride 1.25 curve: 027.01 curve_name: hydrogen sulfide ... cyanogen fluoride curve_x: 1.25 shortname: 027.01_1.25_hydrogen_sulfide--cyanogen_fluoride geometry: NCIA_Rep739x5:027.01_125 reference_value: -1.220 group: Halogens tags: "F-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 027.02 methanethiol ... cyanogen fluoride 1.00 curve: 027.02 curve_name: methanethiol ... cyanogen fluoride curve_x: 1.00 shortname: 027.02_1.00_methanethiol--cyanogen_fluoride geometry: NCIA_Rep739x5:027.02_100 reference_value: 1.831 group: Halogens tags: "F-S,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 027.02 methanethiol ... cyanogen fluoride 1.05 curve: 027.02 curve_name: methanethiol ... cyanogen fluoride curve_x: 1.05 shortname: 027.02_1.05_methanethiol--cyanogen_fluoride geometry: NCIA_Rep739x5:027.02_105 reference_value: 0.072 group: Halogens tags: "F-S,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 027.02 methanethiol ... cyanogen fluoride 1.10 curve: 027.02 curve_name: methanethiol ... cyanogen fluoride curve_x: 1.10 shortname: 027.02_1.10_methanethiol--cyanogen_fluoride geometry: NCIA_Rep739x5:027.02_110 reference_value: -0.890 group: Halogens tags: "F-S,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 027.02 methanethiol ... cyanogen fluoride 1.15 curve: 027.02 curve_name: methanethiol ... cyanogen fluoride curve_x: 1.15 shortname: 027.02_1.15_methanethiol--cyanogen_fluoride geometry: NCIA_Rep739x5:027.02_115 reference_value: -1.365 group: Halogens tags: "F-S,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 027.02 methanethiol ... cyanogen fluoride 1.25 curve: 027.02 curve_name: methanethiol ... cyanogen fluoride curve_x: 1.25 shortname: 027.02_1.25_methanethiol--cyanogen_fluoride geometry: NCIA_Rep739x5:027.02_125 reference_value: -1.561 group: Halogens tags: "F-S,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 027.03 methylfluoride ... hydrogen sulfide 1.00 curve: 027.03 curve_name: methylfluoride ... hydrogen sulfide curve_x: 1.00 shortname: 027.03_1.00_methylfluoride--hydrogen_sulfide geometry: NCIA_Rep739x5:027.03_100 reference_value: 1.955 group: Halogens tags: "F-S,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 027.03 methylfluoride ... hydrogen sulfide 1.05 curve: 027.03 curve_name: methylfluoride ... hydrogen sulfide curve_x: 1.05 shortname: 027.03_1.05_methylfluoride--hydrogen_sulfide geometry: NCIA_Rep739x5:027.03_105 reference_value: 0.777 group: Halogens tags: "F-S,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 027.03 methylfluoride ... hydrogen sulfide 1.10 curve: 027.03 curve_name: methylfluoride ... hydrogen sulfide curve_x: 1.10 shortname: 027.03_1.10_methylfluoride--hydrogen_sulfide geometry: NCIA_Rep739x5:027.03_110 reference_value: 0.116 group: Halogens tags: "F-S,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 027.03 methylfluoride ... hydrogen sulfide 1.15 curve: 027.03 curve_name: methylfluoride ... hydrogen sulfide curve_x: 1.15 shortname: 027.03_1.15_methylfluoride--hydrogen_sulfide geometry: NCIA_Rep739x5:027.03_115 reference_value: -0.229 group: Halogens tags: "F-S,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 027.03 methylfluoride ... hydrogen sulfide 1.25 curve: 027.03 curve_name: methylfluoride ... hydrogen sulfide curve_x: 1.25 shortname: 027.03_1.25_methylfluoride--hydrogen_sulfide geometry: NCIA_Rep739x5:027.03_125 reference_value: -0.440 group: Halogens tags: "F-S,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 027.04 methylfluoride ... methanethiol 1.00 curve: 027.04 curve_name: methylfluoride ... methanethiol curve_x: 1.00 shortname: 027.04_1.00_methylfluoride--methanethiol geometry: NCIA_Rep739x5:027.04_100 reference_value: 1.943 group: Halogens tags: "F-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 027.04 methylfluoride ... methanethiol 1.05 curve: 027.04 curve_name: methylfluoride ... methanethiol curve_x: 1.05 shortname: 027.04_1.05_methylfluoride--methanethiol geometry: NCIA_Rep739x5:027.04_105 reference_value: 0.730 group: Halogens tags: "F-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 027.04 methylfluoride ... methanethiol 1.10 curve: 027.04 curve_name: methylfluoride ... methanethiol curve_x: 1.10 shortname: 027.04_1.10_methylfluoride--methanethiol geometry: NCIA_Rep739x5:027.04_110 reference_value: 0.044 group: Halogens tags: "F-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 027.04 methylfluoride ... methanethiol 1.15 curve: 027.04 curve_name: methylfluoride ... methanethiol curve_x: 1.15 shortname: 027.04_1.15_methylfluoride--methanethiol geometry: NCIA_Rep739x5:027.04_115 reference_value: -0.319 group: Halogens tags: "F-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 027.04 methylfluoride ... methanethiol 1.25 curve: 027.04 curve_name: methylfluoride ... methanethiol curve_x: 1.25 shortname: 027.04_1.25_methylfluoride--methanethiol geometry: NCIA_Rep739x5:027.04_125 reference_value: -0.543 group: Halogens tags: "F-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 027.05 thioacetone ... cyanogen fluoride 1.00 curve: 027.05 curve_name: thioacetone ... cyanogen fluoride curve_x: 1.00 shortname: 027.05_1.00_thioacetone--cyanogen_fluoride geometry: NCIA_Rep739x5:027.05_100 reference_value: 1.742 group: Halogens tags: "F-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 027.05 thioacetone ... cyanogen fluoride 1.05 curve: 027.05 curve_name: thioacetone ... cyanogen fluoride curve_x: 1.05 shortname: 027.05_1.05_thioacetone--cyanogen_fluoride geometry: NCIA_Rep739x5:027.05_105 reference_value: 0.124 group: Halogens tags: "F-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 027.05 thioacetone ... cyanogen fluoride 1.10 curve: 027.05 curve_name: thioacetone ... cyanogen fluoride curve_x: 1.10 shortname: 027.05_1.10_thioacetone--cyanogen_fluoride geometry: NCIA_Rep739x5:027.05_110 reference_value: -0.768 group: Halogens tags: "F-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 027.05 thioacetone ... cyanogen fluoride 1.15 curve: 027.05 curve_name: thioacetone ... cyanogen fluoride curve_x: 1.15 shortname: 027.05_1.15_thioacetone--cyanogen_fluoride geometry: NCIA_Rep739x5:027.05_115 reference_value: -1.212 group: Halogens tags: "F-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 027.05 thioacetone ... cyanogen fluoride 1.25 curve: 027.05 curve_name: thioacetone ... cyanogen fluoride curve_x: 1.25 shortname: 027.05_1.25_thioacetone--cyanogen_fluoride geometry: NCIA_Rep739x5:027.05_125 reference_value: -1.410 group: Halogens tags: "F-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 027.06 thioacetone ... methylfluoride 1.00 curve: 027.06 curve_name: thioacetone ... methylfluoride curve_x: 1.00 shortname: 027.06_1.00_thioacetone--methylfluoride geometry: NCIA_Rep739x5:027.06_100 reference_value: 1.892 group: Halogens tags: "F-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 027.06 thioacetone ... methylfluoride 1.05 curve: 027.06 curve_name: thioacetone ... methylfluoride curve_x: 1.05 shortname: 027.06_1.05_thioacetone--methylfluoride geometry: NCIA_Rep739x5:027.06_105 reference_value: 0.540 group: Halogens tags: "F-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 027.06 thioacetone ... methylfluoride 1.10 curve: 027.06 curve_name: thioacetone ... methylfluoride curve_x: 1.10 shortname: 027.06_1.10_thioacetone--methylfluoride geometry: NCIA_Rep739x5:027.06_110 reference_value: -0.219 group: Halogens tags: "F-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 027.06 thioacetone ... methylfluoride 1.15 curve: 027.06 curve_name: thioacetone ... methylfluoride curve_x: 1.15 shortname: 027.06_1.15_thioacetone--methylfluoride geometry: NCIA_Rep739x5:027.06_115 reference_value: -0.609 group: Halogens tags: "F-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 027.06 thioacetone ... methylfluoride 1.25 curve: 027.06 curve_name: thioacetone ... methylfluoride curve_x: 1.25 shortname: 027.06_1.25_thioacetone--methylfluoride geometry: NCIA_Rep739x5:027.06_125 reference_value: -0.809 group: Halogens tags: "F-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 027.07 thiophene ... cyanogen fluoride 1.00 curve: 027.07 curve_name: thiophene ... cyanogen fluoride curve_x: 1.00 shortname: 027.07_1.00_thiophene--cyanogen_fluoride geometry: NCIA_Rep739x5:027.07_100 reference_value: 2.050 group: Halogens tags: "F-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 027.07 thiophene ... cyanogen fluoride 1.05 curve: 027.07 curve_name: thiophene ... cyanogen fluoride curve_x: 1.05 shortname: 027.07_1.05_thiophene--cyanogen_fluoride geometry: NCIA_Rep739x5:027.07_105 reference_value: 0.447 group: Halogens tags: "F-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 027.07 thiophene ... cyanogen fluoride 1.10 curve: 027.07 curve_name: thiophene ... cyanogen fluoride curve_x: 1.10 shortname: 027.07_1.10_thiophene--cyanogen_fluoride geometry: NCIA_Rep739x5:027.07_110 reference_value: -0.433 group: Halogens tags: "F-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 027.07 thiophene ... cyanogen fluoride 1.15 curve: 027.07 curve_name: thiophene ... cyanogen fluoride curve_x: 1.15 shortname: 027.07_1.15_thiophene--cyanogen_fluoride geometry: NCIA_Rep739x5:027.07_115 reference_value: -0.873 group: Halogens tags: "F-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 027.07 thiophene ... cyanogen fluoride 1.25 curve: 027.07 curve_name: thiophene ... cyanogen fluoride curve_x: 1.25 shortname: 027.07_1.25_thiophene--cyanogen_fluoride geometry: NCIA_Rep739x5:027.07_125 reference_value: -1.083 group: Halogens tags: "F-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 027.08 thiophene ... methylfluoride 1.00 curve: 027.08 curve_name: thiophene ... methylfluoride curve_x: 1.00 shortname: 027.08_1.00_thiophene--methylfluoride geometry: NCIA_Rep739x5:027.08_100 reference_value: 1.995 group: Halogens tags: "F-S,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 027.08 thiophene ... methylfluoride 1.05 curve: 027.08 curve_name: thiophene ... methylfluoride curve_x: 1.05 shortname: 027.08_1.05_thiophene--methylfluoride geometry: NCIA_Rep739x5:027.08_105 reference_value: 0.718 group: Halogens tags: "F-S,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 027.08 thiophene ... methylfluoride 1.10 curve: 027.08 curve_name: thiophene ... methylfluoride curve_x: 1.10 shortname: 027.08_1.10_thiophene--methylfluoride geometry: NCIA_Rep739x5:027.08_110 reference_value: -0.002 group: Halogens tags: "F-S,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 027.08 thiophene ... methylfluoride 1.15 curve: 027.08 curve_name: thiophene ... methylfluoride curve_x: 1.15 shortname: 027.08_1.15_thiophene--methylfluoride geometry: NCIA_Rep739x5:027.08_115 reference_value: -0.379 group: Halogens tags: "F-S,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 027.08 thiophene ... methylfluoride 1.25 curve: 027.08 curve_name: thiophene ... methylfluoride curve_x: 1.25 shortname: 027.08_1.25_thiophene--methylfluoride geometry: NCIA_Rep739x5:027.08_125 reference_value: -0.604 group: Halogens tags: "F-S,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 028.01 cyanogen fluoride ... cyanogen fluoride 1.00 curve: 028.01 curve_name: cyanogen fluoride ... cyanogen fluoride curve_x: 1.00 shortname: 028.01_1.00_cyanogen_fluoride--cyanogen_fluoride geometry: NCIA_Rep739x5:028.01_100 reference_value: 1.485 group: Halogens tags: "F-F,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 028.01 cyanogen fluoride ... cyanogen fluoride 1.05 curve: 028.01 curve_name: cyanogen fluoride ... cyanogen fluoride curve_x: 1.05 shortname: 028.01_1.05_cyanogen_fluoride--cyanogen_fluoride geometry: NCIA_Rep739x5:028.01_105 reference_value: 0.600 group: Halogens tags: "F-F,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 028.01 cyanogen fluoride ... cyanogen fluoride 1.10 curve: 028.01 curve_name: cyanogen fluoride ... cyanogen fluoride curve_x: 1.10 shortname: 028.01_1.10_cyanogen_fluoride--cyanogen_fluoride geometry: NCIA_Rep739x5:028.01_110 reference_value: 0.138 group: Halogens tags: "F-F,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 028.01 cyanogen fluoride ... cyanogen fluoride 1.15 curve: 028.01 curve_name: cyanogen fluoride ... cyanogen fluoride curve_x: 1.15 shortname: 028.01_1.15_cyanogen_fluoride--cyanogen_fluoride geometry: NCIA_Rep739x5:028.01_115 reference_value: -0.081 group: Halogens tags: "F-F,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 028.01 cyanogen fluoride ... cyanogen fluoride 1.25 curve: 028.01 curve_name: cyanogen fluoride ... cyanogen fluoride curve_x: 1.25 shortname: 028.01_1.25_cyanogen_fluoride--cyanogen_fluoride geometry: NCIA_Rep739x5:028.01_125 reference_value: -0.185 group: Halogens tags: "F-F,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 028.02 methylfluoride ... cyanogen fluoride 1.00 curve: 028.02 curve_name: methylfluoride ... cyanogen fluoride curve_x: 1.00 shortname: 028.02_1.00_methylfluoride--cyanogen_fluoride geometry: NCIA_Rep739x5:028.02_100 reference_value: 1.101 group: Halogens tags: "F-F,scaling1.00,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 028.02 methylfluoride ... cyanogen fluoride 1.05 curve: 028.02 curve_name: methylfluoride ... cyanogen fluoride curve_x: 1.05 shortname: 028.02_1.05_methylfluoride--cyanogen_fluoride geometry: NCIA_Rep739x5:028.02_105 reference_value: -0.196 group: Halogens tags: "F-F,scaling1.05,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 028.02 methylfluoride ... cyanogen fluoride 1.10 curve: 028.02 curve_name: methylfluoride ... cyanogen fluoride curve_x: 1.10 shortname: 028.02_1.10_methylfluoride--cyanogen_fluoride geometry: NCIA_Rep739x5:028.02_110 reference_value: -0.869 group: Halogens tags: "F-F,scaling1.10,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 028.02 methylfluoride ... cyanogen fluoride 1.15 curve: 028.02 curve_name: methylfluoride ... cyanogen fluoride curve_x: 1.15 shortname: 028.02_1.15_methylfluoride--cyanogen_fluoride geometry: NCIA_Rep739x5:028.02_115 reference_value: -1.167 group: Halogens tags: "F-F,scaling1.15,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 028.02 methylfluoride ... cyanogen fluoride 1.25 curve: 028.02 curve_name: methylfluoride ... cyanogen fluoride curve_x: 1.25 shortname: 028.02_1.25_methylfluoride--cyanogen_fluoride geometry: NCIA_Rep739x5:028.02_125 reference_value: -1.206 group: Halogens tags: "F-F,scaling1.25,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 028.03 methylfluoride ... methylfluoride 1.00 curve: 028.03 curve_name: methylfluoride ... methylfluoride curve_x: 1.00 shortname: 028.03_1.00_methylfluoride--methylfluoride geometry: NCIA_Rep739x5:028.03_100 reference_value: 0.978 group: Halogens tags: "F-F,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 028.03 methylfluoride ... methylfluoride 1.05 curve: 028.03 curve_name: methylfluoride ... methylfluoride curve_x: 1.05 shortname: 028.03_1.05_methylfluoride--methylfluoride geometry: NCIA_Rep739x5:028.03_105 reference_value: -0.419 group: Halogens tags: "F-F,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 028.03 methylfluoride ... methylfluoride 1.10 curve: 028.03 curve_name: methylfluoride ... methylfluoride curve_x: 1.10 shortname: 028.03_1.10_methylfluoride--methylfluoride geometry: NCIA_Rep739x5:028.03_110 reference_value: -1.197 group: Halogens tags: "F-F,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 028.03 methylfluoride ... methylfluoride 1.15 curve: 028.03 curve_name: methylfluoride ... methylfluoride curve_x: 1.15 shortname: 028.03_1.15_methylfluoride--methylfluoride geometry: NCIA_Rep739x5:028.03_115 reference_value: -1.592 group: Halogens tags: "F-F,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 028.03 methylfluoride ... methylfluoride 1.25 curve: 028.03 curve_name: methylfluoride ... methylfluoride curve_x: 1.25 shortname: 028.03_1.25_methylfluoride--methylfluoride geometry: NCIA_Rep739x5:028.03_125 reference_value: -1.774 group: Halogens tags: "F-F,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 029.01 cyanogen chloride ... borane(H) 1.00 curve: 029.01 curve_name: cyanogen chloride ... borane(H) curve_x: 1.00 shortname: 029.01_1.00_cyanogen_chloride--borane_H geometry: NCIA_Rep739x5:029.01_100 reference_value: 2.291 group: Halogens tags: "Cl-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 029.01 cyanogen chloride ... borane(H) 1.05 curve: 029.01 curve_name: cyanogen chloride ... borane(H) curve_x: 1.05 shortname: 029.01_1.05_cyanogen_chloride--borane_H geometry: NCIA_Rep739x5:029.01_105 reference_value: 1.161 group: Halogens tags: "Cl-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 029.01 cyanogen chloride ... borane(H) 1.10 curve: 029.01 curve_name: cyanogen chloride ... borane(H) curve_x: 1.10 shortname: 029.01_1.10_cyanogen_chloride--borane_H geometry: NCIA_Rep739x5:029.01_110 reference_value: 0.441 group: Halogens tags: "Cl-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 029.01 cyanogen chloride ... borane(H) 1.15 curve: 029.01 curve_name: cyanogen chloride ... borane(H) curve_x: 1.15 shortname: 029.01_1.15_cyanogen_chloride--borane_H geometry: NCIA_Rep739x5:029.01_115 reference_value: 0.001 group: Halogens tags: "Cl-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 029.01 cyanogen chloride ... borane(H) 1.25 curve: 029.01 curve_name: cyanogen chloride ... borane(H) curve_x: 1.25 shortname: 029.01_1.25_cyanogen_chloride--borane_H geometry: NCIA_Rep739x5:029.01_125 reference_value: -0.392 group: Halogens tags: "Cl-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 029.02 dihydrogen ... cyanogen chloride 1.00 curve: 029.02 curve_name: dihydrogen ... cyanogen chloride curve_x: 1.00 shortname: 029.02_1.00_dihydrogen--cyanogen_chloride geometry: NCIA_Rep739x5:029.02_100 reference_value: 2.305 group: Halogens tags: "Cl-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 029.02 dihydrogen ... cyanogen chloride 1.05 curve: 029.02 curve_name: dihydrogen ... cyanogen chloride curve_x: 1.05 shortname: 029.02_1.05_dihydrogen--cyanogen_chloride geometry: NCIA_Rep739x5:029.02_105 reference_value: 1.323 group: Halogens tags: "Cl-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 029.02 dihydrogen ... cyanogen chloride 1.10 curve: 029.02 curve_name: dihydrogen ... cyanogen chloride curve_x: 1.10 shortname: 029.02_1.10_dihydrogen--cyanogen_chloride geometry: NCIA_Rep739x5:029.02_110 reference_value: 0.694 group: Halogens tags: "Cl-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 029.02 dihydrogen ... cyanogen chloride 1.15 curve: 029.02 curve_name: dihydrogen ... cyanogen chloride curve_x: 1.15 shortname: 029.02_1.15_dihydrogen--cyanogen_chloride geometry: NCIA_Rep739x5:029.02_115 reference_value: 0.303 group: Halogens tags: "Cl-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 029.02 dihydrogen ... cyanogen chloride 1.25 curve: 029.02 curve_name: dihydrogen ... cyanogen chloride curve_x: 1.25 shortname: 029.02_1.25_dihydrogen--cyanogen_chloride geometry: NCIA_Rep739x5:029.02_125 reference_value: -0.064 group: Halogens tags: "Cl-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 029.03 ethyne(H) ... cyanogen chloride 1.00 curve: 029.03 curve_name: ethyne(H) ... cyanogen chloride curve_x: 1.00 shortname: 029.03_1.00_ethyne_H--cyanogen_chloride geometry: NCIA_Rep739x5:029.03_100 reference_value: 2.538 group: Halogens tags: "Cl-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 029.03 ethyne(H) ... cyanogen chloride 1.05 curve: 029.03 curve_name: ethyne(H) ... cyanogen chloride curve_x: 1.05 shortname: 029.03_1.05_ethyne_H--cyanogen_chloride geometry: NCIA_Rep739x5:029.03_105 reference_value: 1.492 group: Halogens tags: "Cl-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 029.03 ethyne(H) ... cyanogen chloride 1.10 curve: 029.03 curve_name: ethyne(H) ... cyanogen chloride curve_x: 1.10 shortname: 029.03_1.10_ethyne_H--cyanogen_chloride geometry: NCIA_Rep739x5:029.03_110 reference_value: 0.830 group: Halogens tags: "Cl-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 029.03 ethyne(H) ... cyanogen chloride 1.15 curve: 029.03 curve_name: ethyne(H) ... cyanogen chloride curve_x: 1.15 shortname: 029.03_1.15_ethyne_H--cyanogen_chloride geometry: NCIA_Rep739x5:029.03_115 reference_value: 0.427 group: Halogens tags: "Cl-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 029.03 ethyne(H) ... cyanogen chloride 1.25 curve: 029.03 curve_name: ethyne(H) ... cyanogen chloride curve_x: 1.25 shortname: 029.03_1.25_ethyne_H--cyanogen_chloride geometry: NCIA_Rep739x5:029.03_125 reference_value: 0.061 group: Halogens tags: "Cl-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 029.04 hydrogen fluoride ... cyanogen chloride 1.00 curve: 029.04 curve_name: hydrogen fluoride ... cyanogen chloride curve_x: 1.00 shortname: 029.04_1.00_hydrogen_fluoride--cyanogen_chloride geometry: NCIA_Rep739x5:029.04_100 reference_value: 2.937 group: Halogens tags: "Cl-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 029.04 hydrogen fluoride ... cyanogen chloride 1.05 curve: 029.04 curve_name: hydrogen fluoride ... cyanogen chloride curve_x: 1.05 shortname: 029.04_1.05_hydrogen_fluoride--cyanogen_chloride geometry: NCIA_Rep739x5:029.04_105 reference_value: 1.856 group: Halogens tags: "Cl-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 029.04 hydrogen fluoride ... cyanogen chloride 1.10 curve: 029.04 curve_name: hydrogen fluoride ... cyanogen chloride curve_x: 1.10 shortname: 029.04_1.10_hydrogen_fluoride--cyanogen_chloride geometry: NCIA_Rep739x5:029.04_110 reference_value: 1.186 group: Halogens tags: "Cl-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 029.04 hydrogen fluoride ... cyanogen chloride 1.15 curve: 029.04 curve_name: hydrogen fluoride ... cyanogen chloride curve_x: 1.15 shortname: 029.04_1.15_hydrogen_fluoride--cyanogen_chloride geometry: NCIA_Rep739x5:029.04_115 reference_value: 0.785 group: Halogens tags: "Cl-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 029.04 hydrogen fluoride ... cyanogen chloride 1.25 curve: 029.04 curve_name: hydrogen fluoride ... cyanogen chloride curve_x: 1.25 shortname: 029.04_1.25_hydrogen_fluoride--cyanogen_chloride geometry: NCIA_Rep739x5:029.04_125 reference_value: 0.441 group: Halogens tags: "Cl-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 029.05 methane(H) ... cyanogen chloride 1.00 curve: 029.05 curve_name: methane(H) ... cyanogen chloride curve_x: 1.00 shortname: 029.05_1.00_methane_H--cyanogen_chloride geometry: NCIA_Rep739x5:029.05_100 reference_value: 2.410 group: Halogens tags: "Cl-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 029.05 methane(H) ... cyanogen chloride 1.05 curve: 029.05 curve_name: methane(H) ... cyanogen chloride curve_x: 1.05 shortname: 029.05_1.05_methane_H--cyanogen_chloride geometry: NCIA_Rep739x5:029.05_105 reference_value: 1.265 group: Halogens tags: "Cl-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 029.05 methane(H) ... cyanogen chloride 1.10 curve: 029.05 curve_name: methane(H) ... cyanogen chloride curve_x: 1.10 shortname: 029.05_1.10_methane_H--cyanogen_chloride geometry: NCIA_Rep739x5:029.05_110 reference_value: 0.535 group: Halogens tags: "Cl-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 029.05 methane(H) ... cyanogen chloride 1.15 curve: 029.05 curve_name: methane(H) ... cyanogen chloride curve_x: 1.15 shortname: 029.05_1.15_methane_H--cyanogen_chloride geometry: NCIA_Rep739x5:029.05_115 reference_value: 0.087 group: Halogens tags: "Cl-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 029.05 methane(H) ... cyanogen chloride 1.25 curve: 029.05 curve_name: methane(H) ... cyanogen chloride curve_x: 1.25 shortname: 029.05_1.25_methane_H--cyanogen_chloride geometry: NCIA_Rep739x5:029.05_125 reference_value: -0.316 group: Halogens tags: "Cl-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 029.06 methylchloride ... borane(H) 1.00 curve: 029.06 curve_name: methylchloride ... borane(H) curve_x: 1.00 shortname: 029.06_1.00_methylchloride--borane_H geometry: NCIA_Rep739x5:029.06_100 reference_value: 2.275 group: Halogens tags: "Cl-H,scaling1.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 029.06 methylchloride ... borane(H) 1.05 curve: 029.06 curve_name: methylchloride ... borane(H) curve_x: 1.05 shortname: 029.06_1.05_methylchloride--borane_H geometry: NCIA_Rep739x5:029.06_105 reference_value: 1.210 group: Halogens tags: "Cl-H,scaling1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 029.06 methylchloride ... borane(H) 1.10 curve: 029.06 curve_name: methylchloride ... borane(H) curve_x: 1.10 shortname: 029.06_1.10_methylchloride--borane_H geometry: NCIA_Rep739x5:029.06_110 reference_value: 0.526 group: Halogens tags: "Cl-H,scaling1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 029.06 methylchloride ... borane(H) 1.15 curve: 029.06 curve_name: methylchloride ... borane(H) curve_x: 1.15 shortname: 029.06_1.15_methylchloride--borane_H geometry: NCIA_Rep739x5:029.06_115 reference_value: 0.101 group: Halogens tags: "Cl-H,scaling1.15,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 029.06 methylchloride ... borane(H) 1.25 curve: 029.06 curve_name: methylchloride ... borane(H) curve_x: 1.25 shortname: 029.06_1.25_methylchloride--borane_H geometry: NCIA_Rep739x5:029.06_125 reference_value: -0.288 group: Halogens tags: "Cl-H,scaling1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 029.07 methylchloride ... dihydrogen 1.00 curve: 029.07 curve_name: methylchloride ... dihydrogen curve_x: 1.00 shortname: 029.07_1.00_methylchloride--dihydrogen geometry: NCIA_Rep739x5:029.07_100 reference_value: 2.392 group: Halogens tags: "Cl-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 029.07 methylchloride ... dihydrogen 1.05 curve: 029.07 curve_name: methylchloride ... dihydrogen curve_x: 1.05 shortname: 029.07_1.05_methylchloride--dihydrogen geometry: NCIA_Rep739x5:029.07_105 reference_value: 1.245 group: Halogens tags: "Cl-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 029.07 methylchloride ... dihydrogen 1.10 curve: 029.07 curve_name: methylchloride ... dihydrogen curve_x: 1.10 shortname: 029.07_1.10_methylchloride--dihydrogen geometry: NCIA_Rep739x5:029.07_110 reference_value: 0.502 group: Halogens tags: "Cl-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 029.07 methylchloride ... dihydrogen 1.15 curve: 029.07 curve_name: methylchloride ... dihydrogen curve_x: 1.15 shortname: 029.07_1.15_methylchloride--dihydrogen geometry: NCIA_Rep739x5:029.07_115 reference_value: 0.036 group: Halogens tags: "Cl-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 029.07 methylchloride ... dihydrogen 1.25 curve: 029.07 curve_name: methylchloride ... dihydrogen curve_x: 1.25 shortname: 029.07_1.25_methylchloride--dihydrogen geometry: NCIA_Rep739x5:029.07_125 reference_value: -0.397 group: Halogens tags: "Cl-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 029.08 methylchloride ... ethyne(H) 1.00 curve: 029.08 curve_name: methylchloride ... ethyne(H) curve_x: 1.00 shortname: 029.08_1.00_methylchloride--ethyne_H geometry: NCIA_Rep739x5:029.08_100 reference_value: 2.570 group: Halogens tags: "Cl-H,scaling1.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 029.08 methylchloride ... ethyne(H) 1.05 curve: 029.08 curve_name: methylchloride ... ethyne(H) curve_x: 1.05 shortname: 029.08_1.05_methylchloride--ethyne_H geometry: NCIA_Rep739x5:029.08_105 reference_value: 0.817 group: Halogens tags: "Cl-H,scaling1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 029.08 methylchloride ... ethyne(H) 1.10 curve: 029.08 curve_name: methylchloride ... ethyne(H) curve_x: 1.10 shortname: 029.08_1.10_methylchloride--ethyne_H geometry: NCIA_Rep739x5:029.08_110 reference_value: -0.312 group: Halogens tags: "Cl-H,scaling1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 029.08 methylchloride ... ethyne(H) 1.15 curve: 029.08 curve_name: methylchloride ... ethyne(H) curve_x: 1.15 shortname: 029.08_1.15_methylchloride--ethyne_H geometry: NCIA_Rep739x5:029.08_115 reference_value: -1.009 group: Halogens tags: "Cl-H,scaling1.15,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 029.08 methylchloride ... ethyne(H) 1.25 curve: 029.08 curve_name: methylchloride ... ethyne(H) curve_x: 1.25 shortname: 029.08_1.25_methylchloride--ethyne_H geometry: NCIA_Rep739x5:029.08_125 reference_value: -1.600 group: Halogens tags: "Cl-H,scaling1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 029.09 methylchloride ... hydrogen fluoride 1.00 curve: 029.09 curve_name: methylchloride ... hydrogen fluoride curve_x: 1.00 shortname: 029.09_1.00_methylchloride--hydrogen_fluoride geometry: NCIA_Rep739x5:029.09_100 reference_value: 2.782 group: Halogens tags: "Cl-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 029.09 methylchloride ... hydrogen fluoride 1.05 curve: 029.09 curve_name: methylchloride ... hydrogen fluoride curve_x: 1.05 shortname: 029.09_1.05_methylchloride--hydrogen_fluoride geometry: NCIA_Rep739x5:029.09_105 reference_value: -0.157 group: Halogens tags: "Cl-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 029.09 methylchloride ... hydrogen fluoride 1.10 curve: 029.09 curve_name: methylchloride ... hydrogen fluoride curve_x: 1.10 shortname: 029.09_1.10_methylchloride--hydrogen_fluoride geometry: NCIA_Rep739x5:029.09_110 reference_value: -2.070 group: Halogens tags: "Cl-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 029.09 methylchloride ... hydrogen fluoride 1.15 curve: 029.09 curve_name: methylchloride ... hydrogen fluoride curve_x: 1.15 shortname: 029.09_1.15_methylchloride--hydrogen_fluoride geometry: NCIA_Rep739x5:029.09_115 reference_value: -3.255 group: Halogens tags: "Cl-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 029.09 methylchloride ... hydrogen fluoride 1.25 curve: 029.09 curve_name: methylchloride ... hydrogen fluoride curve_x: 1.25 shortname: 029.09_1.25_methylchloride--hydrogen_fluoride geometry: NCIA_Rep739x5:029.09_125 reference_value: -4.246 group: Halogens tags: "Cl-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 029.10 methylchloride ... methane(H) 1.00 curve: 029.10 curve_name: methylchloride ... methane(H) curve_x: 1.00 shortname: 029.10_1.00_methylchloride--methane_H geometry: NCIA_Rep739x5:029.10_100 reference_value: 2.308 group: Halogens tags: "Cl-H,scaling1.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 029.10 methylchloride ... methane(H) 1.05 curve: 029.10 curve_name: methylchloride ... methane(H) curve_x: 1.05 shortname: 029.10_1.05_methylchloride--methane_H geometry: NCIA_Rep739x5:029.10_105 reference_value: 1.076 group: Halogens tags: "Cl-H,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 029.10 methylchloride ... methane(H) 1.10 curve: 029.10 curve_name: methylchloride ... methane(H) curve_x: 1.10 shortname: 029.10_1.10_methylchloride--methane_H geometry: NCIA_Rep739x5:029.10_110 reference_value: 0.290 group: Halogens tags: "Cl-H,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 029.10 methylchloride ... methane(H) 1.15 curve: 029.10 curve_name: methylchloride ... methane(H) curve_x: 1.15 shortname: 029.10_1.15_methylchloride--methane_H geometry: NCIA_Rep739x5:029.10_115 reference_value: -0.193 group: Halogens tags: "Cl-H,scaling1.15,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 029.10 methylchloride ... methane(H) 1.25 curve: 029.10 curve_name: methylchloride ... methane(H) curve_x: 1.25 shortname: 029.10_1.25_methylchloride--methane_H geometry: NCIA_Rep739x5:029.10_125 reference_value: -0.616 group: Halogens tags: "Cl-H,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 030.01 cyanogen chloride ... benzene 1.00 curve: 030.01 curve_name: cyanogen chloride ... benzene curve_x: 1.00 shortname: 030.01_1.00_cyanogen_chloride--benzene geometry: NCIA_Rep739x5:030.01_100 reference_value: 2.156 group: Halogens tags: "Cl-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 030.01 cyanogen chloride ... benzene 1.05 curve: 030.01 curve_name: cyanogen chloride ... benzene curve_x: 1.05 shortname: 030.01_1.05_cyanogen_chloride--benzene geometry: NCIA_Rep739x5:030.01_105 reference_value: -0.016 group: Halogens tags: "Cl-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 030.01 cyanogen chloride ... benzene 1.10 curve: 030.01 curve_name: cyanogen chloride ... benzene curve_x: 1.10 shortname: 030.01_1.10_cyanogen_chloride--benzene geometry: NCIA_Rep739x5:030.01_110 reference_value: -1.242 group: Halogens tags: "Cl-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 030.01 cyanogen chloride ... benzene 1.15 curve: 030.01 curve_name: cyanogen chloride ... benzene curve_x: 1.15 shortname: 030.01_1.15_cyanogen_chloride--benzene geometry: NCIA_Rep739x5:030.01_115 reference_value: -1.868 group: Halogens tags: "Cl-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 030.01 cyanogen chloride ... benzene 1.25 curve: 030.01 curve_name: cyanogen chloride ... benzene curve_x: 1.25 shortname: 030.01_1.25_cyanogen_chloride--benzene geometry: NCIA_Rep739x5:030.01_125 reference_value: -2.158 group: Halogens tags: "Cl-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 030.02 ethene ... cyanogen chloride 1.00 curve: 030.02 curve_name: ethene ... cyanogen chloride curve_x: 1.00 shortname: 030.02_1.00_ethene--cyanogen_chloride geometry: NCIA_Rep739x5:030.02_100 reference_value: 2.288 group: Halogens tags: "Cl-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 030.02 ethene ... cyanogen chloride 1.05 curve: 030.02 curve_name: ethene ... cyanogen chloride curve_x: 1.05 shortname: 030.02_1.05_ethene--cyanogen_chloride geometry: NCIA_Rep739x5:030.02_105 reference_value: 0.697 group: Halogens tags: "Cl-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 030.02 ethene ... cyanogen chloride 1.10 curve: 030.02 curve_name: ethene ... cyanogen chloride curve_x: 1.10 shortname: 030.02_1.10_ethene--cyanogen_chloride geometry: NCIA_Rep739x5:030.02_110 reference_value: -0.219 group: Halogens tags: "Cl-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 030.02 ethene ... cyanogen chloride 1.15 curve: 030.02 curve_name: ethene ... cyanogen chloride curve_x: 1.15 shortname: 030.02_1.15_ethene--cyanogen_chloride geometry: NCIA_Rep739x5:030.02_115 reference_value: -0.710 group: Halogens tags: "Cl-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 030.02 ethene ... cyanogen chloride 1.25 curve: 030.02 curve_name: ethene ... cyanogen chloride curve_x: 1.25 shortname: 030.02_1.25_ethene--cyanogen_chloride geometry: NCIA_Rep739x5:030.02_125 reference_value: -1.014 group: Halogens tags: "Cl-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 030.03 ethyne(C) ... cyanogen chloride 1.00 curve: 030.03 curve_name: ethyne(C) ... cyanogen chloride curve_x: 1.00 shortname: 030.03_1.00_ethyne_C--cyanogen_chloride geometry: NCIA_Rep739x5:030.03_100 reference_value: 2.223 group: Halogens tags: "Cl-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 030.03 ethyne(C) ... cyanogen chloride 1.05 curve: 030.03 curve_name: ethyne(C) ... cyanogen chloride curve_x: 1.05 shortname: 030.03_1.05_ethyne_C--cyanogen_chloride geometry: NCIA_Rep739x5:030.03_105 reference_value: 0.601 group: Halogens tags: "Cl-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 030.03 ethyne(C) ... cyanogen chloride 1.10 curve: 030.03 curve_name: ethyne(C) ... cyanogen chloride curve_x: 1.10 shortname: 030.03_1.10_ethyne_C--cyanogen_chloride geometry: NCIA_Rep739x5:030.03_110 reference_value: -0.318 group: Halogens tags: "Cl-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 030.03 ethyne(C) ... cyanogen chloride 1.15 curve: 030.03 curve_name: ethyne(C) ... cyanogen chloride curve_x: 1.15 shortname: 030.03_1.15_ethyne_C--cyanogen_chloride geometry: NCIA_Rep739x5:030.03_115 reference_value: -0.800 group: Halogens tags: "Cl-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 030.03 ethyne(C) ... cyanogen chloride 1.25 curve: 030.03 curve_name: ethyne(C) ... cyanogen chloride curve_x: 1.25 shortname: 030.03_1.25_ethyne_C--cyanogen_chloride geometry: NCIA_Rep739x5:030.03_125 reference_value: -1.080 group: Halogens tags: "Cl-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 030.04 methane(C) ... cyanogen chloride 1.00 curve: 030.04 curve_name: methane(C) ... cyanogen chloride curve_x: 1.00 shortname: 030.04_1.00_methane_C--cyanogen_chloride geometry: NCIA_Rep739x5:030.04_100 reference_value: 1.757 group: Halogens tags: "Cl-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 030.04 methane(C) ... cyanogen chloride 1.05 curve: 030.04 curve_name: methane(C) ... cyanogen chloride curve_x: 1.05 shortname: 030.04_1.05_methane_C--cyanogen_chloride geometry: NCIA_Rep739x5:030.04_105 reference_value: 0.468 group: Halogens tags: "Cl-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 030.04 methane(C) ... cyanogen chloride 1.10 curve: 030.04 curve_name: methane(C) ... cyanogen chloride curve_x: 1.10 shortname: 030.04_1.10_methane_C--cyanogen_chloride geometry: NCIA_Rep739x5:030.04_110 reference_value: -0.244 group: Halogens tags: "Cl-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 030.04 methane(C) ... cyanogen chloride 1.15 curve: 030.04 curve_name: methane(C) ... cyanogen chloride curve_x: 1.15 shortname: 030.04_1.15_methane_C--cyanogen_chloride geometry: NCIA_Rep739x5:030.04_115 reference_value: -0.602 group: Halogens tags: "Cl-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 030.04 methane(C) ... cyanogen chloride 1.25 curve: 030.04 curve_name: methane(C) ... cyanogen chloride curve_x: 1.25 shortname: 030.04_1.25_methane_C--cyanogen_chloride geometry: NCIA_Rep739x5:030.04_125 reference_value: -0.778 group: Halogens tags: "Cl-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 030.05 methylchloride ... benzene 1.00 curve: 030.05 curve_name: methylchloride ... benzene curve_x: 1.00 shortname: 030.05_1.00_methylchloride--benzene geometry: NCIA_Rep739x5:030.05_100 reference_value: 2.331 group: Halogens tags: "Cl-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 030.05 methylchloride ... benzene 1.05 curve: 030.05 curve_name: methylchloride ... benzene curve_x: 1.05 shortname: 030.05_1.05_methylchloride--benzene geometry: NCIA_Rep739x5:030.05_105 reference_value: 0.847 group: Halogens tags: "Cl-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 030.05 methylchloride ... benzene 1.10 curve: 030.05 curve_name: methylchloride ... benzene curve_x: 1.10 shortname: 030.05_1.10_methylchloride--benzene geometry: NCIA_Rep739x5:030.05_110 reference_value: 0.025 group: Halogens tags: "Cl-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 030.05 methylchloride ... benzene 1.15 curve: 030.05 curve_name: methylchloride ... benzene curve_x: 1.15 shortname: 030.05_1.15_methylchloride--benzene geometry: NCIA_Rep739x5:030.05_115 reference_value: -0.388 group: Halogens tags: "Cl-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 030.05 methylchloride ... benzene 1.25 curve: 030.05 curve_name: methylchloride ... benzene curve_x: 1.25 shortname: 030.05_1.25_methylchloride--benzene geometry: NCIA_Rep739x5:030.05_125 reference_value: -0.596 group: Halogens tags: "Cl-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 030.06 methylchloride ... ethene 1.00 curve: 030.06 curve_name: methylchloride ... ethene curve_x: 1.00 shortname: 030.06_1.00_methylchloride--ethene geometry: NCIA_Rep739x5:030.06_100 reference_value: 2.258 group: Halogens tags: "Cl-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 030.06 methylchloride ... ethene 1.05 curve: 030.06 curve_name: methylchloride ... ethene curve_x: 1.05 shortname: 030.06_1.05_methylchloride--ethene geometry: NCIA_Rep739x5:030.06_105 reference_value: 1.133 group: Halogens tags: "Cl-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 030.06 methylchloride ... ethene 1.10 curve: 030.06 curve_name: methylchloride ... ethene curve_x: 1.10 shortname: 030.06_1.10_methylchloride--ethene geometry: NCIA_Rep739x5:030.06_110 reference_value: 0.482 group: Halogens tags: "Cl-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 030.06 methylchloride ... ethene 1.15 curve: 030.06 curve_name: methylchloride ... ethene curve_x: 1.15 shortname: 030.06_1.15_methylchloride--ethene geometry: NCIA_Rep739x5:030.06_115 reference_value: 0.122 group: Halogens tags: "Cl-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 030.06 methylchloride ... ethene 1.25 curve: 030.06 curve_name: methylchloride ... ethene curve_x: 1.25 shortname: 030.06_1.25_methylchloride--ethene geometry: NCIA_Rep739x5:030.06_125 reference_value: -0.143 group: Halogens tags: "Cl-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 030.07 methylchloride ... ethyne(C) 1.00 curve: 030.07 curve_name: methylchloride ... ethyne(C) curve_x: 1.00 shortname: 030.07_1.00_methylchloride--ethyne_C geometry: NCIA_Rep739x5:030.07_100 reference_value: 2.223 group: Halogens tags: "Cl-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 030.07 methylchloride ... ethyne(C) 1.05 curve: 030.07 curve_name: methylchloride ... ethyne(C) curve_x: 1.05 shortname: 030.07_1.05_methylchloride--ethyne_C geometry: NCIA_Rep739x5:030.07_105 reference_value: 1.237 group: Halogens tags: "Cl-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 030.07 methylchloride ... ethyne(C) 1.10 curve: 030.07 curve_name: methylchloride ... ethyne(C) curve_x: 1.10 shortname: 030.07_1.10_methylchloride--ethyne_C geometry: NCIA_Rep739x5:030.07_110 reference_value: 0.672 group: Halogens tags: "Cl-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 030.07 methylchloride ... ethyne(C) 1.15 curve: 030.07 curve_name: methylchloride ... ethyne(C) curve_x: 1.15 shortname: 030.07_1.15_methylchloride--ethyne_C geometry: NCIA_Rep739x5:030.07_115 reference_value: 0.358 group: Halogens tags: "Cl-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 030.07 methylchloride ... ethyne(C) 1.25 curve: 030.07 curve_name: methylchloride ... ethyne(C) curve_x: 1.25 shortname: 030.07_1.25_methylchloride--ethyne_C geometry: NCIA_Rep739x5:030.07_125 reference_value: 0.108 group: Halogens tags: "Cl-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 030.08 methylchloride ... methane(C) 1.00 curve: 030.08 curve_name: methylchloride ... methane(C) curve_x: 1.00 shortname: 030.08_1.00_methylchloride--methane_C geometry: NCIA_Rep739x5:030.08_100 reference_value: 1.650 group: Halogens tags: "Cl-C,scaling1.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 030.08 methylchloride ... methane(C) 1.05 curve: 030.08 curve_name: methylchloride ... methane(C) curve_x: 1.05 shortname: 030.08_1.05_methylchloride--methane_C geometry: NCIA_Rep739x5:030.08_105 reference_value: 0.485 group: Halogens tags: "Cl-C,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 030.08 methylchloride ... methane(C) 1.10 curve: 030.08 curve_name: methylchloride ... methane(C) curve_x: 1.10 shortname: 030.08_1.10_methylchloride--methane_C geometry: NCIA_Rep739x5:030.08_110 reference_value: -0.161 group: Halogens tags: "Cl-C,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 030.08 methylchloride ... methane(C) 1.15 curve: 030.08 curve_name: methylchloride ... methane(C) curve_x: 1.15 shortname: 030.08_1.15_methylchloride--methane_C geometry: NCIA_Rep739x5:030.08_115 reference_value: -0.487 group: Halogens tags: "Cl-C,scaling1.15,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 030.08 methylchloride ... methane(C) 1.25 curve: 030.08 curve_name: methylchloride ... methane(C) curve_x: 1.25 shortname: 030.08_1.25_methylchloride--methane_C geometry: NCIA_Rep739x5:030.08_125 reference_value: -0.652 group: Halogens tags: "Cl-C,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 031.01 cyanogen chloride ... ammonia 1.00 curve: 031.01 curve_name: cyanogen chloride ... ammonia curve_x: 1.00 shortname: 031.01_1.00_cyanogen_chloride--ammonia geometry: NCIA_Rep739x5:031.01_100 reference_value: 2.067 group: Halogens tags: "Cl-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.01 cyanogen chloride ... ammonia 1.05 curve: 031.01 curve_name: cyanogen chloride ... ammonia curve_x: 1.05 shortname: 031.01_1.05_cyanogen_chloride--ammonia geometry: NCIA_Rep739x5:031.01_105 reference_value: 0.255 group: Halogens tags: "Cl-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.01 cyanogen chloride ... ammonia 1.10 curve: 031.01 curve_name: cyanogen chloride ... ammonia curve_x: 1.10 shortname: 031.01_1.10_cyanogen_chloride--ammonia geometry: NCIA_Rep739x5:031.01_110 reference_value: -0.778 group: Halogens tags: "Cl-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.01 cyanogen chloride ... ammonia 1.15 curve: 031.01 curve_name: cyanogen chloride ... ammonia curve_x: 1.15 shortname: 031.01_1.15_cyanogen_chloride--ammonia geometry: NCIA_Rep739x5:031.01_115 reference_value: -1.317 group: Halogens tags: "Cl-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.01 cyanogen chloride ... ammonia 1.25 curve: 031.01 curve_name: cyanogen chloride ... ammonia curve_x: 1.25 shortname: 031.01_1.25_cyanogen_chloride--ammonia geometry: NCIA_Rep739x5:031.01_125 reference_value: -1.612 group: Halogens tags: "Cl-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.02 hydrogen cyanide ... cyanogen chloride 1.00 curve: 031.02 curve_name: hydrogen cyanide ... cyanogen chloride curve_x: 1.00 shortname: 031.02_1.00_hydrogen_cyanide--cyanogen_chloride geometry: NCIA_Rep739x5:031.02_100 reference_value: 1.822 group: Halogens tags: "Cl-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.02 hydrogen cyanide ... cyanogen chloride 1.05 curve: 031.02 curve_name: hydrogen cyanide ... cyanogen chloride curve_x: 1.05 shortname: 031.02_1.05_hydrogen_cyanide--cyanogen_chloride geometry: NCIA_Rep739x5:031.02_105 reference_value: 0.128 group: Halogens tags: "Cl-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.02 hydrogen cyanide ... cyanogen chloride 1.10 curve: 031.02 curve_name: hydrogen cyanide ... cyanogen chloride curve_x: 1.10 shortname: 031.02_1.10_hydrogen_cyanide--cyanogen_chloride geometry: NCIA_Rep739x5:031.02_110 reference_value: -0.803 group: Halogens tags: "Cl-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.02 hydrogen cyanide ... cyanogen chloride 1.15 curve: 031.02 curve_name: hydrogen cyanide ... cyanogen chloride curve_x: 1.15 shortname: 031.02_1.15_hydrogen_cyanide--cyanogen_chloride geometry: NCIA_Rep739x5:031.02_115 reference_value: -1.267 group: Halogens tags: "Cl-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.02 hydrogen cyanide ... cyanogen chloride 1.25 curve: 031.02 curve_name: hydrogen cyanide ... cyanogen chloride curve_x: 1.25 shortname: 031.02_1.25_hydrogen_cyanide--cyanogen_chloride geometry: NCIA_Rep739x5:031.02_125 reference_value: -1.483 group: Halogens tags: "Cl-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.03 methylamine ... cyanogen chloride 1.00 curve: 031.03 curve_name: methylamine ... cyanogen chloride curve_x: 1.00 shortname: 031.03_1.00_methylamine--cyanogen_chloride geometry: NCIA_Rep739x5:031.03_100 reference_value: 2.140 group: Halogens tags: "Cl-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 031.03 methylamine ... cyanogen chloride 1.05 curve: 031.03 curve_name: methylamine ... cyanogen chloride curve_x: 1.05 shortname: 031.03_1.05_methylamine--cyanogen_chloride geometry: NCIA_Rep739x5:031.03_105 reference_value: 0.223 group: Halogens tags: "Cl-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 031.03 methylamine ... cyanogen chloride 1.10 curve: 031.03 curve_name: methylamine ... cyanogen chloride curve_x: 1.10 shortname: 031.03_1.10_methylamine--cyanogen_chloride geometry: NCIA_Rep739x5:031.03_110 reference_value: -0.873 group: Halogens tags: "Cl-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 031.03 methylamine ... cyanogen chloride 1.15 curve: 031.03 curve_name: methylamine ... cyanogen chloride curve_x: 1.15 shortname: 031.03_1.15_methylamine--cyanogen_chloride geometry: NCIA_Rep739x5:031.03_115 reference_value: -1.446 group: Halogens tags: "Cl-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 031.03 methylamine ... cyanogen chloride 1.25 curve: 031.03 curve_name: methylamine ... cyanogen chloride curve_x: 1.25 shortname: 031.03_1.25_methylamine--cyanogen_chloride geometry: NCIA_Rep739x5:031.03_125 reference_value: -1.755 group: Halogens tags: "Cl-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 031.04 methylchloride ... ammonia 1.00 curve: 031.04 curve_name: methylchloride ... ammonia curve_x: 1.00 shortname: 031.04_1.00_methylchloride--ammonia geometry: NCIA_Rep739x5:031.04_100 reference_value: 2.256 group: Halogens tags: "Cl-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.04 methylchloride ... ammonia 1.05 curve: 031.04 curve_name: methylchloride ... ammonia curve_x: 1.05 shortname: 031.04_1.05_methylchloride--ammonia geometry: NCIA_Rep739x5:031.04_105 reference_value: 1.418 group: Halogens tags: "Cl-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.04 methylchloride ... ammonia 1.10 curve: 031.04 curve_name: methylchloride ... ammonia curve_x: 1.10 shortname: 031.04_1.10_methylchloride--ammonia geometry: NCIA_Rep739x5:031.04_110 reference_value: 0.918 group: Halogens tags: "Cl-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.04 methylchloride ... ammonia 1.15 curve: 031.04 curve_name: methylchloride ... ammonia curve_x: 1.15 shortname: 031.04_1.15_methylchloride--ammonia geometry: NCIA_Rep739x5:031.04_115 reference_value: 0.621 group: Halogens tags: "Cl-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.04 methylchloride ... ammonia 1.25 curve: 031.04 curve_name: methylchloride ... ammonia curve_x: 1.25 shortname: 031.04_1.25_methylchloride--ammonia geometry: NCIA_Rep739x5:031.04_125 reference_value: 0.343 group: Halogens tags: "Cl-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.05 methylchloride ... hydrogen cyanide 1.00 curve: 031.05 curve_name: methylchloride ... hydrogen cyanide curve_x: 1.00 shortname: 031.05_1.00_methylchloride--hydrogen_cyanide geometry: NCIA_Rep739x5:031.05_100 reference_value: 2.087 group: Halogens tags: "Cl-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.05 methylchloride ... hydrogen cyanide 1.05 curve: 031.05 curve_name: methylchloride ... hydrogen cyanide curve_x: 1.05 shortname: 031.05_1.05_methylchloride--hydrogen_cyanide geometry: NCIA_Rep739x5:031.05_105 reference_value: 1.195 group: Halogens tags: "Cl-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.05 methylchloride ... hydrogen cyanide 1.10 curve: 031.05 curve_name: methylchloride ... hydrogen cyanide curve_x: 1.10 shortname: 031.05_1.10_methylchloride--hydrogen_cyanide geometry: NCIA_Rep739x5:031.05_110 reference_value: 0.687 group: Halogens tags: "Cl-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.05 methylchloride ... hydrogen cyanide 1.15 curve: 031.05 curve_name: methylchloride ... hydrogen cyanide curve_x: 1.15 shortname: 031.05_1.15_methylchloride--hydrogen_cyanide geometry: NCIA_Rep739x5:031.05_115 reference_value: 0.406 group: Halogens tags: "Cl-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.05 methylchloride ... hydrogen cyanide 1.25 curve: 031.05 curve_name: methylchloride ... hydrogen cyanide curve_x: 1.25 shortname: 031.05_1.25_methylchloride--hydrogen_cyanide geometry: NCIA_Rep739x5:031.05_125 reference_value: 0.180 group: Halogens tags: "Cl-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.06 methylchloride ... methylamine 1.00 curve: 031.06 curve_name: methylchloride ... methylamine curve_x: 1.00 shortname: 031.06_1.00_methylchloride--methylamine geometry: NCIA_Rep739x5:031.06_100 reference_value: 2.346 group: Halogens tags: "Cl-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 031.06 methylchloride ... methylamine 1.05 curve: 031.06 curve_name: methylchloride ... methylamine curve_x: 1.05 shortname: 031.06_1.05_methylchloride--methylamine geometry: NCIA_Rep739x5:031.06_105 reference_value: 1.336 group: Halogens tags: "Cl-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 031.06 methylchloride ... methylamine 1.10 curve: 031.06 curve_name: methylchloride ... methylamine curve_x: 1.10 shortname: 031.06_1.10_methylchloride--methylamine geometry: NCIA_Rep739x5:031.06_110 reference_value: 0.741 group: Halogens tags: "Cl-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 031.06 methylchloride ... methylamine 1.15 curve: 031.06 curve_name: methylchloride ... methylamine curve_x: 1.15 shortname: 031.06_1.15_methylchloride--methylamine geometry: NCIA_Rep739x5:031.06_115 reference_value: 0.400 group: Halogens tags: "Cl-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 031.06 methylchloride ... methylamine 1.25 curve: 031.06 curve_name: methylchloride ... methylamine curve_x: 1.25 shortname: 031.06_1.25_methylchloride--methylamine geometry: NCIA_Rep739x5:031.06_125 reference_value: 0.110 group: Halogens tags: "Cl-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 031.07 nitromethane ... cyanogen chloride 1.00 curve: 031.07 curve_name: nitromethane ... cyanogen chloride curve_x: 1.00 shortname: 031.07_1.00_nitromethane--cyanogen_chloride geometry: NCIA_Rep739x5:031.07_100 reference_value: 1.332 group: Halogens tags: "Cl-N,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.07 nitromethane ... cyanogen chloride 1.05 curve: 031.07 curve_name: nitromethane ... cyanogen chloride curve_x: 1.05 shortname: 031.07_1.05_nitromethane--cyanogen_chloride geometry: NCIA_Rep739x5:031.07_105 reference_value: 0.144 group: Halogens tags: "Cl-N,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.07 nitromethane ... cyanogen chloride 1.10 curve: 031.07 curve_name: nitromethane ... cyanogen chloride curve_x: 1.10 shortname: 031.07_1.10_nitromethane--cyanogen_chloride geometry: NCIA_Rep739x5:031.07_110 reference_value: -0.403 group: Halogens tags: "Cl-N,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.07 nitromethane ... cyanogen chloride 1.15 curve: 031.07 curve_name: nitromethane ... cyanogen chloride curve_x: 1.15 shortname: 031.07_1.15_nitromethane--cyanogen_chloride geometry: NCIA_Rep739x5:031.07_115 reference_value: -0.589 group: Halogens tags: "Cl-N,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.07 nitromethane ... cyanogen chloride 1.25 curve: 031.07 curve_name: nitromethane ... cyanogen chloride curve_x: 1.25 shortname: 031.07_1.25_nitromethane--cyanogen_chloride geometry: NCIA_Rep739x5:031.07_125 reference_value: -0.487 group: Halogens tags: "Cl-N,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.08 nitromethane ... methylchloride 1.00 curve: 031.08 curve_name: nitromethane ... methylchloride curve_x: 1.00 shortname: 031.08_1.00_nitromethane--methylchloride geometry: NCIA_Rep739x5:031.08_100 reference_value: 0.217 group: Halogens tags: "Cl-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.08 nitromethane ... methylchloride 1.05 curve: 031.08 curve_name: nitromethane ... methylchloride curve_x: 1.05 shortname: 031.08_1.05_nitromethane--methylchloride geometry: NCIA_Rep739x5:031.08_105 reference_value: -2.112 group: Halogens tags: "Cl-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.08 nitromethane ... methylchloride 1.10 curve: 031.08 curve_name: nitromethane ... methylchloride curve_x: 1.10 shortname: 031.08_1.10_nitromethane--methylchloride geometry: NCIA_Rep739x5:031.08_110 reference_value: -3.302 group: Halogens tags: "Cl-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.08 nitromethane ... methylchloride 1.15 curve: 031.08 curve_name: nitromethane ... methylchloride curve_x: 1.15 shortname: 031.08_1.15_nitromethane--methylchloride geometry: NCIA_Rep739x5:031.08_115 reference_value: -3.793 group: Halogens tags: "Cl-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.08 nitromethane ... methylchloride 1.25 curve: 031.08 curve_name: nitromethane ... methylchloride curve_x: 1.25 shortname: 031.08_1.25_nitromethane--methylchloride geometry: NCIA_Rep739x5:031.08_125 reference_value: -3.716 group: Halogens tags: "Cl-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.09 pyridine ... cyanogen chloride 1.00 curve: 031.09 curve_name: pyridine ... cyanogen chloride curve_x: 1.00 shortname: 031.09_1.00_pyridine--cyanogen_chloride geometry: NCIA_Rep739x5:031.09_100 reference_value: 2.404 group: Halogens tags: "Cl-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.09 pyridine ... cyanogen chloride 1.05 curve: 031.09 curve_name: pyridine ... cyanogen chloride curve_x: 1.05 shortname: 031.09_1.05_pyridine--cyanogen_chloride geometry: NCIA_Rep739x5:031.09_105 reference_value: 0.283 group: Halogens tags: "Cl-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.09 pyridine ... cyanogen chloride 1.10 curve: 031.09 curve_name: pyridine ... cyanogen chloride curve_x: 1.10 shortname: 031.09_1.10_pyridine--cyanogen_chloride geometry: NCIA_Rep739x5:031.09_110 reference_value: -0.932 group: Halogens tags: "Cl-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.09 pyridine ... cyanogen chloride 1.15 curve: 031.09 curve_name: pyridine ... cyanogen chloride curve_x: 1.15 shortname: 031.09_1.15_pyridine--cyanogen_chloride geometry: NCIA_Rep739x5:031.09_115 reference_value: -1.570 group: Halogens tags: "Cl-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.09 pyridine ... cyanogen chloride 1.25 curve: 031.09 curve_name: pyridine ... cyanogen chloride curve_x: 1.25 shortname: 031.09_1.25_pyridine--cyanogen_chloride geometry: NCIA_Rep739x5:031.09_125 reference_value: -1.921 group: Halogens tags: "Cl-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 031.10 pyridine ... methylchloride 1.00 curve: 031.10 curve_name: pyridine ... methylchloride curve_x: 1.00 shortname: 031.10_1.00_pyridine--methylchloride geometry: NCIA_Rep739x5:031.10_100 reference_value: 2.330 group: Halogens tags: "Cl-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 031.10 pyridine ... methylchloride 1.05 curve: 031.10 curve_name: pyridine ... methylchloride curve_x: 1.05 shortname: 031.10_1.05_pyridine--methylchloride geometry: NCIA_Rep739x5:031.10_105 reference_value: 1.197 group: Halogens tags: "Cl-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 031.10 pyridine ... methylchloride 1.10 curve: 031.10 curve_name: pyridine ... methylchloride curve_x: 1.10 shortname: 031.10_1.10_pyridine--methylchloride geometry: NCIA_Rep739x5:031.10_110 reference_value: 0.546 group: Halogens tags: "Cl-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 031.10 pyridine ... methylchloride 1.15 curve: 031.10 curve_name: pyridine ... methylchloride curve_x: 1.15 shortname: 031.10_1.15_pyridine--methylchloride geometry: NCIA_Rep739x5:031.10_115 reference_value: 0.190 group: Halogens tags: "Cl-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 031.10 pyridine ... methylchloride 1.25 curve: 031.10 curve_name: pyridine ... methylchloride curve_x: 1.25 shortname: 031.10_1.25_pyridine--methylchloride geometry: NCIA_Rep739x5:031.10_125 reference_value: -0.077 group: Halogens tags: "Cl-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 032.01 cyanogen chloride ... acetone 1.00 curve: 032.01 curve_name: cyanogen chloride ... acetone curve_x: 1.00 shortname: 032.01_1.00_cyanogen_chloride--acetone geometry: NCIA_Rep739x5:032.01_100 reference_value: 1.611 group: Halogens tags: "Cl-O,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.01 cyanogen chloride ... acetone 1.05 curve: 032.01 curve_name: cyanogen chloride ... acetone curve_x: 1.05 shortname: 032.01_1.05_cyanogen_chloride--acetone geometry: NCIA_Rep739x5:032.01_105 reference_value: -0.319 group: Halogens tags: "Cl-O,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.01 cyanogen chloride ... acetone 1.10 curve: 032.01 curve_name: cyanogen chloride ... acetone curve_x: 1.10 shortname: 032.01_1.10_cyanogen_chloride--acetone geometry: NCIA_Rep739x5:032.01_110 reference_value: -1.367 group: Halogens tags: "Cl-O,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.01 cyanogen chloride ... acetone 1.15 curve: 032.01 curve_name: cyanogen chloride ... acetone curve_x: 1.15 shortname: 032.01_1.15_cyanogen_chloride--acetone geometry: NCIA_Rep739x5:032.01_115 reference_value: -1.876 group: Halogens tags: "Cl-O,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.01 cyanogen chloride ... acetone 1.25 curve: 032.01 curve_name: cyanogen chloride ... acetone curve_x: 1.25 shortname: 032.01_1.25_cyanogen_chloride--acetone geometry: NCIA_Rep739x5:032.01_125 reference_value: -2.069 group: Halogens tags: "Cl-O,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.02 furan ... cyanogen chloride 1.00 curve: 032.02 curve_name: furan ... cyanogen chloride curve_x: 1.00 shortname: 032.02_1.00_furan--cyanogen_chloride geometry: NCIA_Rep739x5:032.02_100 reference_value: 1.929 group: Halogens tags: "Cl-O,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.02 furan ... cyanogen chloride 1.05 curve: 032.02 curve_name: furan ... cyanogen chloride curve_x: 1.05 shortname: 032.02_1.05_furan--cyanogen_chloride geometry: NCIA_Rep739x5:032.02_105 reference_value: 0.303 group: Halogens tags: "Cl-O,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.02 furan ... cyanogen chloride 1.10 curve: 032.02 curve_name: furan ... cyanogen chloride curve_x: 1.10 shortname: 032.02_1.10_furan--cyanogen_chloride geometry: NCIA_Rep739x5:032.02_110 reference_value: -0.584 group: Halogens tags: "Cl-O,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.02 furan ... cyanogen chloride 1.15 curve: 032.02 curve_name: furan ... cyanogen chloride curve_x: 1.15 shortname: 032.02_1.15_furan--cyanogen_chloride geometry: NCIA_Rep739x5:032.02_115 reference_value: -1.022 group: Halogens tags: "Cl-O,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.02 furan ... cyanogen chloride 1.25 curve: 032.02 curve_name: furan ... cyanogen chloride curve_x: 1.25 shortname: 032.02_1.25_furan--cyanogen_chloride geometry: NCIA_Rep739x5:032.02_125 reference_value: -1.218 group: Halogens tags: "Cl-O,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.03 methanol ... cyanogen chloride 1.00 curve: 032.03 curve_name: methanol ... cyanogen chloride curve_x: 1.00 shortname: 032.03_1.00_methanol--cyanogen_chloride geometry: NCIA_Rep739x5:032.03_100 reference_value: 1.937 group: Halogens tags: "Cl-O,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.03 methanol ... cyanogen chloride 1.05 curve: 032.03 curve_name: methanol ... cyanogen chloride curve_x: 1.05 shortname: 032.03_1.05_methanol--cyanogen_chloride geometry: NCIA_Rep739x5:032.03_105 reference_value: 0.072 group: Halogens tags: "Cl-O,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.03 methanol ... cyanogen chloride 1.10 curve: 032.03 curve_name: methanol ... cyanogen chloride curve_x: 1.10 shortname: 032.03_1.10_methanol--cyanogen_chloride geometry: NCIA_Rep739x5:032.03_110 reference_value: -0.960 group: Halogens tags: "Cl-O,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.03 methanol ... cyanogen chloride 1.15 curve: 032.03 curve_name: methanol ... cyanogen chloride curve_x: 1.15 shortname: 032.03_1.15_methanol--cyanogen_chloride geometry: NCIA_Rep739x5:032.03_115 reference_value: -1.481 group: Halogens tags: "Cl-O,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.03 methanol ... cyanogen chloride 1.25 curve: 032.03 curve_name: methanol ... cyanogen chloride curve_x: 1.25 shortname: 032.03_1.25_methanol--cyanogen_chloride geometry: NCIA_Rep739x5:032.03_125 reference_value: -1.726 group: Halogens tags: "Cl-O,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.04 methylchloride ... acetone 1.00 curve: 032.04 curve_name: methylchloride ... acetone curve_x: 1.00 shortname: 032.04_1.00_methylchloride--acetone geometry: NCIA_Rep739x5:032.04_100 reference_value: 1.834 group: Halogens tags: "Cl-O,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.04 methylchloride ... acetone 1.05 curve: 032.04 curve_name: methylchloride ... acetone curve_x: 1.05 shortname: 032.04_1.05_methylchloride--acetone geometry: NCIA_Rep739x5:032.04_105 reference_value: 0.970 group: Halogens tags: "Cl-O,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.04 methylchloride ... acetone 1.10 curve: 032.04 curve_name: methylchloride ... acetone curve_x: 1.10 shortname: 032.04_1.10_methylchloride--acetone geometry: NCIA_Rep739x5:032.04_110 reference_value: 0.496 group: Halogens tags: "Cl-O,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.04 methylchloride ... acetone 1.15 curve: 032.04 curve_name: methylchloride ... acetone curve_x: 1.15 shortname: 032.04_1.15_methylchloride--acetone geometry: NCIA_Rep739x5:032.04_115 reference_value: 0.249 group: Halogens tags: "Cl-O,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.04 methylchloride ... acetone 1.25 curve: 032.04 curve_name: methylchloride ... acetone curve_x: 1.25 shortname: 032.04_1.25_methylchloride--acetone geometry: NCIA_Rep739x5:032.04_125 reference_value: 0.081 group: Halogens tags: "Cl-O,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.05 methylchloride ... furan 1.00 curve: 032.05 curve_name: methylchloride ... furan curve_x: 1.00 shortname: 032.05_1.00_methylchloride--furan geometry: NCIA_Rep739x5:032.05_100 reference_value: 2.051 group: Halogens tags: "Cl-O,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.05 methylchloride ... furan 1.05 curve: 032.05 curve_name: methylchloride ... furan curve_x: 1.05 shortname: 032.05_1.05_methylchloride--furan geometry: NCIA_Rep739x5:032.05_105 reference_value: 0.822 group: Halogens tags: "Cl-O,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.05 methylchloride ... furan 1.10 curve: 032.05 curve_name: methylchloride ... furan curve_x: 1.10 shortname: 032.05_1.10_methylchloride--furan geometry: NCIA_Rep739x5:032.05_110 reference_value: 0.142 group: Halogens tags: "Cl-O,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.05 methylchloride ... furan 1.15 curve: 032.05 curve_name: methylchloride ... furan curve_x: 1.15 shortname: 032.05_1.15_methylchloride--furan geometry: NCIA_Rep739x5:032.05_115 reference_value: -0.211 group: Halogens tags: "Cl-O,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.05 methylchloride ... furan 1.25 curve: 032.05 curve_name: methylchloride ... furan curve_x: 1.25 shortname: 032.05_1.25_methylchloride--furan geometry: NCIA_Rep739x5:032.05_125 reference_value: -0.426 group: Halogens tags: "Cl-O,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.06 methylchloride ... methanol 1.00 curve: 032.06 curve_name: methylchloride ... methanol curve_x: 1.00 shortname: 032.06_1.00_methylchloride--methanol geometry: NCIA_Rep739x5:032.06_100 reference_value: 2.116 group: Halogens tags: "Cl-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 032.06 methylchloride ... methanol 1.05 curve: 032.06 curve_name: methylchloride ... methanol curve_x: 1.05 shortname: 032.06_1.05_methylchloride--methanol geometry: NCIA_Rep739x5:032.06_105 reference_value: 1.234 group: Halogens tags: "Cl-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 032.06 methylchloride ... methanol 1.10 curve: 032.06 curve_name: methylchloride ... methanol curve_x: 1.10 shortname: 032.06_1.10_methylchloride--methanol geometry: NCIA_Rep739x5:032.06_110 reference_value: 0.727 group: Halogens tags: "Cl-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 032.06 methylchloride ... methanol 1.15 curve: 032.06 curve_name: methylchloride ... methanol curve_x: 1.15 shortname: 032.06_1.15_methylchloride--methanol geometry: NCIA_Rep739x5:032.06_115 reference_value: 0.444 group: Halogens tags: "Cl-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 032.06 methylchloride ... methanol 1.25 curve: 032.06 curve_name: methylchloride ... methanol curve_x: 1.25 shortname: 032.06_1.25_methylchloride--methanol geometry: NCIA_Rep739x5:032.06_125 reference_value: 0.206 group: Halogens tags: "Cl-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 032.07 water ... cyanogen chloride 1.00 curve: 032.07 curve_name: water ... cyanogen chloride curve_x: 1.00 shortname: 032.07_1.00_water--cyanogen_chloride geometry: NCIA_Rep739x5:032.07_100 reference_value: 1.804 group: Halogens tags: "Cl-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 032.07 water ... cyanogen chloride 1.05 curve: 032.07 curve_name: water ... cyanogen chloride curve_x: 1.05 shortname: 032.07_1.05_water--cyanogen_chloride geometry: NCIA_Rep739x5:032.07_105 reference_value: 0.082 group: Halogens tags: "Cl-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 032.07 water ... cyanogen chloride 1.10 curve: 032.07 curve_name: water ... cyanogen chloride curve_x: 1.10 shortname: 032.07_1.10_water--cyanogen_chloride geometry: NCIA_Rep739x5:032.07_110 reference_value: -0.865 group: Halogens tags: "Cl-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 032.07 water ... cyanogen chloride 1.15 curve: 032.07 curve_name: water ... cyanogen chloride curve_x: 1.15 shortname: 032.07_1.15_water--cyanogen_chloride geometry: NCIA_Rep739x5:032.07_115 reference_value: -1.339 group: Halogens tags: "Cl-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 032.07 water ... cyanogen chloride 1.25 curve: 032.07 curve_name: water ... cyanogen chloride curve_x: 1.25 shortname: 032.07_1.25_water--cyanogen_chloride geometry: NCIA_Rep739x5:032.07_125 reference_value: -1.558 group: Halogens tags: "Cl-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 032.08 water ... methylchloride 1.00 curve: 032.08 curve_name: water ... methylchloride curve_x: 1.00 shortname: 032.08_1.00_water--methylchloride geometry: NCIA_Rep739x5:032.08_100 reference_value: 2.068 group: Halogens tags: "Cl-O,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.08 water ... methylchloride 1.05 curve: 032.08 curve_name: water ... methylchloride curve_x: 1.05 shortname: 032.08_1.05_water--methylchloride geometry: NCIA_Rep739x5:032.08_105 reference_value: 1.299 group: Halogens tags: "Cl-O,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.08 water ... methylchloride 1.10 curve: 032.08 curve_name: water ... methylchloride curve_x: 1.10 shortname: 032.08_1.10_water--methylchloride geometry: NCIA_Rep739x5:032.08_110 reference_value: 0.854 group: Halogens tags: "Cl-O,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.08 water ... methylchloride 1.15 curve: 032.08 curve_name: water ... methylchloride curve_x: 1.15 shortname: 032.08_1.15_water--methylchloride geometry: NCIA_Rep739x5:032.08_115 reference_value: 0.597 group: Halogens tags: "Cl-O,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 032.08 water ... methylchloride 1.25 curve: 032.08 curve_name: water ... methylchloride curve_x: 1.25 shortname: 032.08_1.25_water--methylchloride geometry: NCIA_Rep739x5:032.08_125 reference_value: 0.362 group: Halogens tags: "Cl-O,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 033.01 cyanogen chloride ... CH3PCH2 1.00 curve: 033.01 curve_name: cyanogen chloride ... CH3PCH2 curve_x: 1.00 shortname: 033.01_1.00_cyanogen_chloride--CH3PCH2 geometry: NCIA_Rep739x5:033.01_100 reference_value: 2.400 group: Halogens tags: "Cl-P,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 033.01 cyanogen chloride ... CH3PCH2 1.05 curve: 033.01 curve_name: cyanogen chloride ... CH3PCH2 curve_x: 1.05 shortname: 033.01_1.05_cyanogen_chloride--CH3PCH2 geometry: NCIA_Rep739x5:033.01_105 reference_value: 0.568 group: Halogens tags: "Cl-P,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 033.01 cyanogen chloride ... CH3PCH2 1.10 curve: 033.01 curve_name: cyanogen chloride ... CH3PCH2 curve_x: 1.10 shortname: 033.01_1.10_cyanogen_chloride--CH3PCH2 geometry: NCIA_Rep739x5:033.01_110 reference_value: -0.450 group: Halogens tags: "Cl-P,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 033.01 cyanogen chloride ... CH3PCH2 1.15 curve: 033.01 curve_name: cyanogen chloride ... CH3PCH2 curve_x: 1.15 shortname: 033.01_1.15_cyanogen_chloride--CH3PCH2 geometry: NCIA_Rep739x5:033.01_115 reference_value: -0.966 group: Halogens tags: "Cl-P,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 033.01 cyanogen chloride ... CH3PCH2 1.25 curve: 033.01 curve_name: cyanogen chloride ... CH3PCH2 curve_x: 1.25 shortname: 033.01_1.25_cyanogen_chloride--CH3PCH2 geometry: NCIA_Rep739x5:033.01_125 reference_value: -1.223 group: Halogens tags: "Cl-P,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 033.02 methylchloride ... CH3PCH2 1.00 curve: 033.02 curve_name: methylchloride ... CH3PCH2 curve_x: 1.00 shortname: 033.02_1.00_methylchloride--CH3PCH2 geometry: NCIA_Rep739x5:033.02_100 reference_value: 2.541 group: Halogens tags: "Cl-P,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 033.02 methylchloride ... CH3PCH2 1.05 curve: 033.02 curve_name: methylchloride ... CH3PCH2 curve_x: 1.05 shortname: 033.02_1.05_methylchloride--CH3PCH2 geometry: NCIA_Rep739x5:033.02_105 reference_value: 1.199 group: Halogens tags: "Cl-P,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 033.02 methylchloride ... CH3PCH2 1.10 curve: 033.02 curve_name: methylchloride ... CH3PCH2 curve_x: 1.10 shortname: 033.02_1.10_methylchloride--CH3PCH2 geometry: NCIA_Rep739x5:033.02_110 reference_value: 0.434 group: Halogens tags: "Cl-P,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 033.02 methylchloride ... CH3PCH2 1.15 curve: 033.02 curve_name: methylchloride ... CH3PCH2 curve_x: 1.15 shortname: 033.02_1.15_methylchloride--CH3PCH2 geometry: NCIA_Rep739x5:033.02_115 reference_value: 0.021 group: Halogens tags: "Cl-P,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 033.02 methylchloride ... CH3PCH2 1.25 curve: 033.02 curve_name: methylchloride ... CH3PCH2 curve_x: 1.25 shortname: 033.02_1.25_methylchloride--CH3PCH2 geometry: NCIA_Rep739x5:033.02_125 reference_value: -0.266 group: Halogens tags: "Cl-P,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 033.03 phosphine ... cyanogen chloride 1.00 curve: 033.03 curve_name: phosphine ... cyanogen chloride curve_x: 1.00 shortname: 033.03_1.00_phosphine--cyanogen_chloride geometry: NCIA_Rep739x5:033.03_100 reference_value: 2.345 group: Halogens tags: "Cl-P,scaling1.00,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 033.03 phosphine ... cyanogen chloride 1.05 curve: 033.03 curve_name: phosphine ... cyanogen chloride curve_x: 1.05 shortname: 033.03_1.05_phosphine--cyanogen_chloride geometry: NCIA_Rep739x5:033.03_105 reference_value: 0.651 group: Halogens tags: "Cl-P,scaling1.05,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 033.03 phosphine ... cyanogen chloride 1.10 curve: 033.03 curve_name: phosphine ... cyanogen chloride curve_x: 1.10 shortname: 033.03_1.10_phosphine--cyanogen_chloride geometry: NCIA_Rep739x5:033.03_110 reference_value: -0.285 group: Halogens tags: "Cl-P,scaling1.10,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 033.03 phosphine ... cyanogen chloride 1.15 curve: 033.03 curve_name: phosphine ... cyanogen chloride curve_x: 1.15 shortname: 033.03_1.15_phosphine--cyanogen_chloride geometry: NCIA_Rep739x5:033.03_115 reference_value: -0.759 group: Halogens tags: "Cl-P,scaling1.15,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 033.03 phosphine ... cyanogen chloride 1.25 curve: 033.03 curve_name: phosphine ... cyanogen chloride curve_x: 1.25 shortname: 033.03_1.25_phosphine--cyanogen_chloride geometry: NCIA_Rep739x5:033.03_125 reference_value: -1.002 group: Halogens tags: "Cl-P,scaling1.25,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 033.04 phosphine ... methylchloride 1.00 curve: 033.04 curve_name: phosphine ... methylchloride curve_x: 1.00 shortname: 033.04_1.00_phosphine--methylchloride geometry: NCIA_Rep739x5:033.04_100 reference_value: 2.342 group: Halogens tags: "Cl-P,scaling1.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 033.04 phosphine ... methylchloride 1.05 curve: 033.04 curve_name: phosphine ... methylchloride curve_x: 1.05 shortname: 033.04_1.05_phosphine--methylchloride geometry: NCIA_Rep739x5:033.04_105 reference_value: 1.133 group: Halogens tags: "Cl-P,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 033.04 phosphine ... methylchloride 1.10 curve: 033.04 curve_name: phosphine ... methylchloride curve_x: 1.10 shortname: 033.04_1.10_phosphine--methylchloride geometry: NCIA_Rep739x5:033.04_110 reference_value: 0.450 group: Halogens tags: "Cl-P,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 033.04 phosphine ... methylchloride 1.15 curve: 033.04 curve_name: phosphine ... methylchloride curve_x: 1.15 shortname: 033.04_1.15_phosphine--methylchloride geometry: NCIA_Rep739x5:033.04_115 reference_value: 0.085 group: Halogens tags: "Cl-P,scaling1.15,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 033.04 phosphine ... methylchloride 1.25 curve: 033.04 curve_name: phosphine ... methylchloride curve_x: 1.25 shortname: 033.04_1.25_phosphine--methylchloride geometry: NCIA_Rep739x5:033.04_125 reference_value: -0.167 group: Halogens tags: "Cl-P,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 033.05 trimethylphosphine ... cyanogen chloride 1.00 curve: 033.05 curve_name: trimethylphosphine ... cyanogen chloride curve_x: 1.00 shortname: 033.05_1.00_trimethylphosphine--cyanogen_chloride geometry: NCIA_Rep739x5:033.05_100 reference_value: 2.542 group: Halogens tags: "Cl-P,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 033.05 trimethylphosphine ... cyanogen chloride 1.05 curve: 033.05 curve_name: trimethylphosphine ... cyanogen chloride curve_x: 1.05 shortname: 033.05_1.05_trimethylphosphine--cyanogen_chloride geometry: NCIA_Rep739x5:033.05_105 reference_value: 0.438 group: Halogens tags: "Cl-P,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 033.05 trimethylphosphine ... cyanogen chloride 1.10 curve: 033.05 curve_name: trimethylphosphine ... cyanogen chloride curve_x: 1.10 shortname: 033.05_1.10_trimethylphosphine--cyanogen_chloride geometry: NCIA_Rep739x5:033.05_110 reference_value: -0.754 group: Halogens tags: "Cl-P,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 033.05 trimethylphosphine ... cyanogen chloride 1.15 curve: 033.05 curve_name: trimethylphosphine ... cyanogen chloride curve_x: 1.15 shortname: 033.05_1.15_trimethylphosphine--cyanogen_chloride geometry: NCIA_Rep739x5:033.05_115 reference_value: -1.369 group: Halogens tags: "Cl-P,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 033.05 trimethylphosphine ... cyanogen chloride 1.25 curve: 033.05 curve_name: trimethylphosphine ... cyanogen chloride curve_x: 1.25 shortname: 033.05_1.25_trimethylphosphine--cyanogen_chloride geometry: NCIA_Rep739x5:033.05_125 reference_value: -1.686 group: Halogens tags: "Cl-P,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 033.06 trimethylphosphine ... methylchloride 1.00 curve: 033.06 curve_name: trimethylphosphine ... methylchloride curve_x: 1.00 shortname: 033.06_1.00_trimethylphosphine--methylchloride geometry: NCIA_Rep739x5:033.06_100 reference_value: 2.639 group: Halogens tags: "Cl-P,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 033.06 trimethylphosphine ... methylchloride 1.05 curve: 033.06 curve_name: trimethylphosphine ... methylchloride curve_x: 1.05 shortname: 033.06_1.05_trimethylphosphine--methylchloride geometry: NCIA_Rep739x5:033.06_105 reference_value: 1.368 group: Halogens tags: "Cl-P,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 033.06 trimethylphosphine ... methylchloride 1.10 curve: 033.06 curve_name: trimethylphosphine ... methylchloride curve_x: 1.10 shortname: 033.06_1.10_trimethylphosphine--methylchloride geometry: NCIA_Rep739x5:033.06_110 reference_value: 0.635 group: Halogens tags: "Cl-P,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 033.06 trimethylphosphine ... methylchloride 1.15 curve: 033.06 curve_name: trimethylphosphine ... methylchloride curve_x: 1.15 shortname: 033.06_1.15_trimethylphosphine--methylchloride geometry: NCIA_Rep739x5:033.06_115 reference_value: 0.232 group: Halogens tags: "Cl-P,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 033.06 trimethylphosphine ... methylchloride 1.25 curve: 033.06 curve_name: trimethylphosphine ... methylchloride curve_x: 1.25 shortname: 033.06_1.25_trimethylphosphine--methylchloride geometry: NCIA_Rep739x5:033.06_125 reference_value: -0.072 group: Halogens tags: "Cl-P,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 034.01 hydrogen sulfide ... cyanogen chloride 1.00 curve: 034.01 curve_name: hydrogen sulfide ... cyanogen chloride curve_x: 1.00 shortname: 034.01_1.00_hydrogen_sulfide--cyanogen_chloride geometry: NCIA_Rep739x5:034.01_100 reference_value: 2.206 group: Halogens tags: "Cl-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 034.01 hydrogen sulfide ... cyanogen chloride 1.05 curve: 034.01 curve_name: hydrogen sulfide ... cyanogen chloride curve_x: 1.05 shortname: 034.01_1.05_hydrogen_sulfide--cyanogen_chloride geometry: NCIA_Rep739x5:034.01_105 reference_value: 0.556 group: Halogens tags: "Cl-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 034.01 hydrogen sulfide ... cyanogen chloride 1.10 curve: 034.01 curve_name: hydrogen sulfide ... cyanogen chloride curve_x: 1.10 shortname: 034.01_1.10_hydrogen_sulfide--cyanogen_chloride geometry: NCIA_Rep739x5:034.01_110 reference_value: -0.330 group: Halogens tags: "Cl-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 034.01 hydrogen sulfide ... cyanogen chloride 1.15 curve: 034.01 curve_name: hydrogen sulfide ... cyanogen chloride curve_x: 1.15 shortname: 034.01_1.15_hydrogen_sulfide--cyanogen_chloride geometry: NCIA_Rep739x5:034.01_115 reference_value: -0.761 group: Halogens tags: "Cl-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 034.01 hydrogen sulfide ... cyanogen chloride 1.25 curve: 034.01 curve_name: hydrogen sulfide ... cyanogen chloride curve_x: 1.25 shortname: 034.01_1.25_hydrogen_sulfide--cyanogen_chloride geometry: NCIA_Rep739x5:034.01_125 reference_value: -0.954 group: Halogens tags: "Cl-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 034.02 methanethiol ... cyanogen chloride 1.00 curve: 034.02 curve_name: methanethiol ... cyanogen chloride curve_x: 1.00 shortname: 034.02_1.00_methanethiol--cyanogen_chloride geometry: NCIA_Rep739x5:034.02_100 reference_value: 2.248 group: Halogens tags: "Cl-S,scaling1.00,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 034.02 methanethiol ... cyanogen chloride 1.05 curve: 034.02 curve_name: methanethiol ... cyanogen chloride curve_x: 1.05 shortname: 034.02_1.05_methanethiol--cyanogen_chloride geometry: NCIA_Rep739x5:034.02_105 reference_value: 0.477 group: Halogens tags: "Cl-S,scaling1.05,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 034.02 methanethiol ... cyanogen chloride 1.10 curve: 034.02 curve_name: methanethiol ... cyanogen chloride curve_x: 1.10 shortname: 034.02_1.10_methanethiol--cyanogen_chloride geometry: NCIA_Rep739x5:034.02_110 reference_value: -0.480 group: Halogens tags: "Cl-S,scaling1.10,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 034.02 methanethiol ... cyanogen chloride 1.15 curve: 034.02 curve_name: methanethiol ... cyanogen chloride curve_x: 1.15 shortname: 034.02_1.15_methanethiol--cyanogen_chloride geometry: NCIA_Rep739x5:034.02_115 reference_value: -0.944 group: Halogens tags: "Cl-S,scaling1.15,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 034.02 methanethiol ... cyanogen chloride 1.25 curve: 034.02 curve_name: methanethiol ... cyanogen chloride curve_x: 1.25 shortname: 034.02_1.25_methanethiol--cyanogen_chloride geometry: NCIA_Rep739x5:034.02_125 reference_value: -1.144 group: Halogens tags: "Cl-S,scaling1.25,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 034.03 methylchloride ... hydrogen sulfide 1.00 curve: 034.03 curve_name: methylchloride ... hydrogen sulfide curve_x: 1.00 shortname: 034.03_1.00_methylchloride--hydrogen_sulfide geometry: NCIA_Rep739x5:034.03_100 reference_value: 2.151 group: Halogens tags: "Cl-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 034.03 methylchloride ... hydrogen sulfide 1.05 curve: 034.03 curve_name: methylchloride ... hydrogen sulfide curve_x: 1.05 shortname: 034.03_1.05_methylchloride--hydrogen_sulfide geometry: NCIA_Rep739x5:034.03_105 reference_value: 0.864 group: Halogens tags: "Cl-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 034.03 methylchloride ... hydrogen sulfide 1.10 curve: 034.03 curve_name: methylchloride ... hydrogen sulfide curve_x: 1.10 shortname: 034.03_1.10_methylchloride--hydrogen_sulfide geometry: NCIA_Rep739x5:034.03_110 reference_value: 0.168 group: Halogens tags: "Cl-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 034.03 methylchloride ... hydrogen sulfide 1.15 curve: 034.03 curve_name: methylchloride ... hydrogen sulfide curve_x: 1.15 shortname: 034.03_1.15_methylchloride--hydrogen_sulfide geometry: NCIA_Rep739x5:034.03_115 reference_value: -0.178 group: Halogens tags: "Cl-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 034.03 methylchloride ... hydrogen sulfide 1.25 curve: 034.03 curve_name: methylchloride ... hydrogen sulfide curve_x: 1.25 shortname: 034.03_1.25_methylchloride--hydrogen_sulfide geometry: NCIA_Rep739x5:034.03_125 reference_value: -0.364 group: Halogens tags: "Cl-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 034.04 methylchloride ... methanethiol 1.00 curve: 034.04 curve_name: methylchloride ... methanethiol curve_x: 1.00 shortname: 034.04_1.00_methylchloride--methanethiol geometry: NCIA_Rep739x5:034.04_100 reference_value: 2.139 group: Halogens tags: "Cl-S,scaling1.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 034.04 methylchloride ... methanethiol 1.05 curve: 034.04 curve_name: methylchloride ... methanethiol curve_x: 1.05 shortname: 034.04_1.05_methylchloride--methanethiol geometry: NCIA_Rep739x5:034.04_105 reference_value: 0.842 group: Halogens tags: "Cl-S,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 034.04 methylchloride ... methanethiol 1.10 curve: 034.04 curve_name: methylchloride ... methanethiol curve_x: 1.10 shortname: 034.04_1.10_methylchloride--methanethiol geometry: NCIA_Rep739x5:034.04_110 reference_value: 0.137 group: Halogens tags: "Cl-S,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 034.04 methylchloride ... methanethiol 1.15 curve: 034.04 curve_name: methylchloride ... methanethiol curve_x: 1.15 shortname: 034.04_1.15_methylchloride--methanethiol geometry: NCIA_Rep739x5:034.04_115 reference_value: -0.215 group: Halogens tags: "Cl-S,scaling1.15,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 034.04 methylchloride ... methanethiol 1.25 curve: 034.04 curve_name: methylchloride ... methanethiol curve_x: 1.25 shortname: 034.04_1.25_methylchloride--methanethiol geometry: NCIA_Rep739x5:034.04_125 reference_value: -0.408 group: Halogens tags: "Cl-S,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 034.05 thioacetone ... cyanogen chloride 1.00 curve: 034.05 curve_name: thioacetone ... cyanogen chloride curve_x: 1.00 shortname: 034.05_1.00_thioacetone--cyanogen_chloride geometry: NCIA_Rep739x5:034.05_100 reference_value: 1.916 group: Halogens tags: "Cl-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 034.05 thioacetone ... cyanogen chloride 1.05 curve: 034.05 curve_name: thioacetone ... cyanogen chloride curve_x: 1.05 shortname: 034.05_1.05_thioacetone--cyanogen_chloride geometry: NCIA_Rep739x5:034.05_105 reference_value: 0.169 group: Halogens tags: "Cl-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 034.05 thioacetone ... cyanogen chloride 1.10 curve: 034.05 curve_name: thioacetone ... cyanogen chloride curve_x: 1.10 shortname: 034.05_1.10_thioacetone--cyanogen_chloride geometry: NCIA_Rep739x5:034.05_110 reference_value: -0.767 group: Halogens tags: "Cl-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 034.05 thioacetone ... cyanogen chloride 1.15 curve: 034.05 curve_name: thioacetone ... cyanogen chloride curve_x: 1.15 shortname: 034.05_1.15_thioacetone--cyanogen_chloride geometry: NCIA_Rep739x5:034.05_115 reference_value: -1.211 group: Halogens tags: "Cl-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 034.05 thioacetone ... cyanogen chloride 1.25 curve: 034.05 curve_name: thioacetone ... cyanogen chloride curve_x: 1.25 shortname: 034.05_1.25_thioacetone--cyanogen_chloride geometry: NCIA_Rep739x5:034.05_125 reference_value: -1.368 group: Halogens tags: "Cl-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 034.06 thioacetone ... methylchloride 1.00 curve: 034.06 curve_name: thioacetone ... methylchloride curve_x: 1.00 shortname: 034.06_1.00_thioacetone--methylchloride geometry: NCIA_Rep739x5:034.06_100 reference_value: 1.922 group: Halogens tags: "Cl-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 034.06 thioacetone ... methylchloride 1.05 curve: 034.06 curve_name: thioacetone ... methylchloride curve_x: 1.05 shortname: 034.06_1.05_thioacetone--methylchloride geometry: NCIA_Rep739x5:034.06_105 reference_value: 0.458 group: Halogens tags: "Cl-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 034.06 thioacetone ... methylchloride 1.10 curve: 034.06 curve_name: thioacetone ... methylchloride curve_x: 1.10 shortname: 034.06_1.10_thioacetone--methylchloride geometry: NCIA_Rep739x5:034.06_110 reference_value: -0.320 group: Halogens tags: "Cl-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 034.06 thioacetone ... methylchloride 1.15 curve: 034.06 curve_name: thioacetone ... methylchloride curve_x: 1.15 shortname: 034.06_1.15_thioacetone--methylchloride geometry: NCIA_Rep739x5:034.06_115 reference_value: -0.685 group: Halogens tags: "Cl-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 034.06 thioacetone ... methylchloride 1.25 curve: 034.06 curve_name: thioacetone ... methylchloride curve_x: 1.25 shortname: 034.06_1.25_thioacetone--methylchloride geometry: NCIA_Rep739x5:034.06_125 reference_value: -0.810 group: Halogens tags: "Cl-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 034.07 thiophene ... cyanogen chloride 1.00 curve: 034.07 curve_name: thiophene ... cyanogen chloride curve_x: 1.00 shortname: 034.07_1.00_thiophene--cyanogen_chloride geometry: NCIA_Rep739x5:034.07_100 reference_value: 2.213 group: Halogens tags: "Cl-S,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 034.07 thiophene ... cyanogen chloride 1.05 curve: 034.07 curve_name: thiophene ... cyanogen chloride curve_x: 1.05 shortname: 034.07_1.05_thiophene--cyanogen_chloride geometry: NCIA_Rep739x5:034.07_105 reference_value: 0.549 group: Halogens tags: "Cl-S,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 034.07 thiophene ... cyanogen chloride 1.10 curve: 034.07 curve_name: thiophene ... cyanogen chloride curve_x: 1.10 shortname: 034.07_1.10_thiophene--cyanogen_chloride geometry: NCIA_Rep739x5:034.07_110 reference_value: -0.343 group: Halogens tags: "Cl-S,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 034.07 thiophene ... cyanogen chloride 1.15 curve: 034.07 curve_name: thiophene ... cyanogen chloride curve_x: 1.15 shortname: 034.07_1.15_thiophene--cyanogen_chloride geometry: NCIA_Rep739x5:034.07_115 reference_value: -0.776 group: Halogens tags: "Cl-S,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 034.07 thiophene ... cyanogen chloride 1.25 curve: 034.07 curve_name: thiophene ... cyanogen chloride curve_x: 1.25 shortname: 034.07_1.25_thiophene--cyanogen_chloride geometry: NCIA_Rep739x5:034.07_125 reference_value: -0.961 group: Halogens tags: "Cl-S,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 034.08 thiophene ... methylchloride 1.00 curve: 034.08 curve_name: thiophene ... methylchloride curve_x: 1.00 shortname: 034.08_1.00_thiophene--methylchloride geometry: NCIA_Rep739x5:034.08_100 reference_value: 2.156 group: Halogens tags: "Cl-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 034.08 thiophene ... methylchloride 1.05 curve: 034.08 curve_name: thiophene ... methylchloride curve_x: 1.05 shortname: 034.08_1.05_thiophene--methylchloride geometry: NCIA_Rep739x5:034.08_105 reference_value: 0.705 group: Halogens tags: "Cl-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 034.08 thiophene ... methylchloride 1.10 curve: 034.08 curve_name: thiophene ... methylchloride curve_x: 1.10 shortname: 034.08_1.10_thiophene--methylchloride geometry: NCIA_Rep739x5:034.08_110 reference_value: -0.081 group: Halogens tags: "Cl-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 034.08 thiophene ... methylchloride 1.15 curve: 034.08 curve_name: thiophene ... methylchloride curve_x: 1.15 shortname: 034.08_1.15_thiophene--methylchloride geometry: NCIA_Rep739x5:034.08_115 reference_value: -0.467 group: Halogens tags: "Cl-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 034.08 thiophene ... methylchloride 1.25 curve: 034.08 curve_name: thiophene ... methylchloride curve_x: 1.25 shortname: 034.08_1.25_thiophene--methylchloride geometry: NCIA_Rep739x5:034.08_125 reference_value: -0.654 group: Halogens tags: "Cl-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 035.01 cyanogen fluoride ... cyanogen chloride 1.00 curve: 035.01 curve_name: cyanogen fluoride ... cyanogen chloride curve_x: 1.00 shortname: 035.01_1.00_cyanogen_fluoride--cyanogen_chloride geometry: NCIA_Rep739x5:035.01_100 reference_value: 1.847 group: Halogens tags: "Cl-F,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 035.01 cyanogen fluoride ... cyanogen chloride 1.05 curve: 035.01 curve_name: cyanogen fluoride ... cyanogen chloride curve_x: 1.05 shortname: 035.01_1.05_cyanogen_fluoride--cyanogen_chloride geometry: NCIA_Rep739x5:035.01_105 reference_value: 0.536 group: Halogens tags: "Cl-F,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 035.01 cyanogen fluoride ... cyanogen chloride 1.10 curve: 035.01 curve_name: cyanogen fluoride ... cyanogen chloride curve_x: 1.10 shortname: 035.01_1.10_cyanogen_fluoride--cyanogen_chloride geometry: NCIA_Rep739x5:035.01_110 reference_value: -0.161 group: Halogens tags: "Cl-F,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 035.01 cyanogen fluoride ... cyanogen chloride 1.15 curve: 035.01 curve_name: cyanogen fluoride ... cyanogen chloride curve_x: 1.15 shortname: 035.01_1.15_cyanogen_fluoride--cyanogen_chloride geometry: NCIA_Rep739x5:035.01_115 reference_value: -0.498 group: Halogens tags: "Cl-F,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 035.01 cyanogen fluoride ... cyanogen chloride 1.25 curve: 035.01 curve_name: cyanogen fluoride ... cyanogen chloride curve_x: 1.25 shortname: 035.01_1.25_cyanogen_fluoride--cyanogen_chloride geometry: NCIA_Rep739x5:035.01_125 reference_value: -0.654 group: Halogens tags: "Cl-F,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 035.02 methylchloride ... cyanogen fluoride 1.00 curve: 035.02 curve_name: methylchloride ... cyanogen fluoride curve_x: 1.00 shortname: 035.02_1.00_methylchloride--cyanogen_fluoride geometry: NCIA_Rep739x5:035.02_100 reference_value: 1.644 group: Halogens tags: "Cl-F,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 035.02 methylchloride ... cyanogen fluoride 1.05 curve: 035.02 curve_name: methylchloride ... cyanogen fluoride curve_x: 1.05 shortname: 035.02_1.05_methylchloride--cyanogen_fluoride geometry: NCIA_Rep739x5:035.02_105 reference_value: 0.017 group: Halogens tags: "Cl-F,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 035.02 methylchloride ... cyanogen fluoride 1.10 curve: 035.02 curve_name: methylchloride ... cyanogen fluoride curve_x: 1.10 shortname: 035.02_1.10_methylchloride--cyanogen_fluoride geometry: NCIA_Rep739x5:035.02_110 reference_value: -0.841 group: Halogens tags: "Cl-F,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 035.02 methylchloride ... cyanogen fluoride 1.15 curve: 035.02 curve_name: methylchloride ... cyanogen fluoride curve_x: 1.15 shortname: 035.02_1.15_methylchloride--cyanogen_fluoride geometry: NCIA_Rep739x5:035.02_115 reference_value: -1.234 group: Halogens tags: "Cl-F,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 035.02 methylchloride ... cyanogen fluoride 1.25 curve: 035.02 curve_name: methylchloride ... cyanogen fluoride curve_x: 1.25 shortname: 035.02_1.25_methylchloride--cyanogen_fluoride geometry: NCIA_Rep739x5:035.02_125 reference_value: -1.331 group: Halogens tags: "Cl-F,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 035.03 methylfluoride ... cyanogen chloride 1.00 curve: 035.03 curve_name: methylfluoride ... cyanogen chloride curve_x: 1.00 shortname: 035.03_1.00_methylfluoride--cyanogen_chloride geometry: NCIA_Rep739x5:035.03_100 reference_value: 1.684 group: Halogens tags: "Cl-F,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 035.03 methylfluoride ... cyanogen chloride 1.05 curve: 035.03 curve_name: methylfluoride ... cyanogen chloride curve_x: 1.05 shortname: 035.03_1.05_methylfluoride--cyanogen_chloride geometry: NCIA_Rep739x5:035.03_105 reference_value: 0.497 group: Halogens tags: "Cl-F,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 035.03 methylfluoride ... cyanogen chloride 1.10 curve: 035.03 curve_name: methylfluoride ... cyanogen chloride curve_x: 1.10 shortname: 035.03_1.10_methylfluoride--cyanogen_chloride geometry: NCIA_Rep739x5:035.03_110 reference_value: -0.134 group: Halogens tags: "Cl-F,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 035.03 methylfluoride ... cyanogen chloride 1.15 curve: 035.03 curve_name: methylfluoride ... cyanogen chloride curve_x: 1.15 shortname: 035.03_1.15_methylfluoride--cyanogen_chloride geometry: NCIA_Rep739x5:035.03_115 reference_value: -0.434 group: Halogens tags: "Cl-F,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 035.03 methylfluoride ... cyanogen chloride 1.25 curve: 035.03 curve_name: methylfluoride ... cyanogen chloride curve_x: 1.25 shortname: 035.03_1.25_methylfluoride--cyanogen_chloride geometry: NCIA_Rep739x5:035.03_125 reference_value: -0.545 group: Halogens tags: "Cl-F,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 035.04 methylfluoride ... methylchloride 1.00 curve: 035.04 curve_name: methylfluoride ... methylchloride curve_x: 1.00 shortname: 035.04_1.00_methylfluoride--methylchloride geometry: NCIA_Rep739x5:035.04_100 reference_value: 1.497 group: Halogens tags: "Cl-F,scaling1.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 035.04 methylfluoride ... methylchloride 1.05 curve: 035.04 curve_name: methylfluoride ... methylchloride curve_x: 1.05 shortname: 035.04_1.05_methylfluoride--methylchloride geometry: NCIA_Rep739x5:035.04_105 reference_value: 0.117 group: Halogens tags: "Cl-F,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 035.04 methylfluoride ... methylchloride 1.10 curve: 035.04 curve_name: methylfluoride ... methylchloride curve_x: 1.10 shortname: 035.04_1.10_methylfluoride--methylchloride geometry: NCIA_Rep739x5:035.04_110 reference_value: -0.651 group: Halogens tags: "Cl-F,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 035.04 methylfluoride ... methylchloride 1.15 curve: 035.04 curve_name: methylfluoride ... methylchloride curve_x: 1.15 shortname: 035.04_1.15_methylfluoride--methylchloride geometry: NCIA_Rep739x5:035.04_115 reference_value: -1.043 group: Halogens tags: "Cl-F,scaling1.15,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 035.04 methylfluoride ... methylchloride 1.25 curve: 035.04 curve_name: methylfluoride ... methylchloride curve_x: 1.25 shortname: 035.04_1.25_methylfluoride--methylchloride geometry: NCIA_Rep739x5:035.04_125 reference_value: -1.245 group: Halogens tags: "Cl-F,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 036.01 cyanogen chloride ... cyanogen chloride 1.00 curve: 036.01 curve_name: cyanogen chloride ... cyanogen chloride curve_x: 1.00 shortname: 036.01_1.00_cyanogen_chloride--cyanogen_chloride geometry: NCIA_Rep739x5:036.01_100 reference_value: 2.224 group: Halogens tags: "Cl-Cl,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 036.01 cyanogen chloride ... cyanogen chloride 1.05 curve: 036.01 curve_name: cyanogen chloride ... cyanogen chloride curve_x: 1.05 shortname: 036.01_1.05_cyanogen_chloride--cyanogen_chloride geometry: NCIA_Rep739x5:036.01_105 reference_value: 0.572 group: Halogens tags: "Cl-Cl,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 036.01 cyanogen chloride ... cyanogen chloride 1.10 curve: 036.01 curve_name: cyanogen chloride ... cyanogen chloride curve_x: 1.10 shortname: 036.01_1.10_cyanogen_chloride--cyanogen_chloride geometry: NCIA_Rep739x5:036.01_110 reference_value: -0.304 group: Halogens tags: "Cl-Cl,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 036.01 cyanogen chloride ... cyanogen chloride 1.15 curve: 036.01 curve_name: cyanogen chloride ... cyanogen chloride curve_x: 1.15 shortname: 036.01_1.15_cyanogen_chloride--cyanogen_chloride geometry: NCIA_Rep739x5:036.01_115 reference_value: -0.725 group: Halogens tags: "Cl-Cl,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 036.01 cyanogen chloride ... cyanogen chloride 1.25 curve: 036.01 curve_name: cyanogen chloride ... cyanogen chloride curve_x: 1.25 shortname: 036.01_1.25_cyanogen_chloride--cyanogen_chloride geometry: NCIA_Rep739x5:036.01_125 reference_value: -0.913 group: Halogens tags: "Cl-Cl,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 036.02 methylchloride ... cyanogen chloride 1.00 curve: 036.02 curve_name: methylchloride ... cyanogen chloride curve_x: 1.00 shortname: 036.02_1.00_methylchloride--cyanogen_chloride geometry: NCIA_Rep739x5:036.02_100 reference_value: 2.022 group: Halogens tags: "Cl-Cl,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 036.02 methylchloride ... cyanogen chloride 1.05 curve: 036.02 curve_name: methylchloride ... cyanogen chloride curve_x: 1.05 shortname: 036.02_1.05_methylchloride--cyanogen_chloride geometry: NCIA_Rep739x5:036.02_105 reference_value: 0.481 group: Halogens tags: "Cl-Cl,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 036.02 methylchloride ... cyanogen chloride 1.10 curve: 036.02 curve_name: methylchloride ... cyanogen chloride curve_x: 1.10 shortname: 036.02_1.10_methylchloride--cyanogen_chloride geometry: NCIA_Rep739x5:036.02_110 reference_value: -0.320 group: Halogens tags: "Cl-Cl,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 036.02 methylchloride ... cyanogen chloride 1.15 curve: 036.02 curve_name: methylchloride ... cyanogen chloride curve_x: 1.15 shortname: 036.02_1.15_methylchloride--cyanogen_chloride geometry: NCIA_Rep739x5:036.02_115 reference_value: -0.686 group: Halogens tags: "Cl-Cl,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 036.02 methylchloride ... cyanogen chloride 1.25 curve: 036.02 curve_name: methylchloride ... cyanogen chloride curve_x: 1.25 shortname: 036.02_1.25_methylchloride--cyanogen_chloride geometry: NCIA_Rep739x5:036.02_125 reference_value: -0.795 group: Halogens tags: "Cl-Cl,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 036.03 methylchloride ... methylchloride 1.00 curve: 036.03 curve_name: methylchloride ... methylchloride curve_x: 1.00 shortname: 036.03_1.00_methylchloride--methylchloride geometry: NCIA_Rep739x5:036.03_100 reference_value: 1.821 group: Halogens tags: "Cl-Cl,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 036.03 methylchloride ... methylchloride 1.05 curve: 036.03 curve_name: methylchloride ... methylchloride curve_x: 1.05 shortname: 036.03_1.05_methylchloride--methylchloride geometry: NCIA_Rep739x5:036.03_105 reference_value: 0.325 group: Halogens tags: "Cl-Cl,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 036.03 methylchloride ... methylchloride 1.10 curve: 036.03 curve_name: methylchloride ... methylchloride curve_x: 1.10 shortname: 036.03_1.10_methylchloride--methylchloride geometry: NCIA_Rep739x5:036.03_110 reference_value: -0.477 group: Halogens tags: "Cl-Cl,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 036.03 methylchloride ... methylchloride 1.15 curve: 036.03 curve_name: methylchloride ... methylchloride curve_x: 1.15 shortname: 036.03_1.15_methylchloride--methylchloride geometry: NCIA_Rep739x5:036.03_115 reference_value: -0.867 group: Halogens tags: "Cl-Cl,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 036.03 methylchloride ... methylchloride 1.25 curve: 036.03 curve_name: methylchloride ... methylchloride curve_x: 1.25 shortname: 036.03_1.25_methylchloride--methylchloride geometry: NCIA_Rep739x5:036.03_125 reference_value: -1.040 group: Halogens tags: "Cl-Cl,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 037.01 cyanogen bromide ... borane(H) 1.00 curve: 037.01 curve_name: cyanogen bromide ... borane(H) curve_x: 1.00 shortname: 037.01_1.00_cyanogen_bromide--borane_H geometry: NCIA_Rep739x5:037.01_100 reference_value: 2.282 group: Halogens tags: "Br-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 037.01 cyanogen bromide ... borane(H) 1.05 curve: 037.01 curve_name: cyanogen bromide ... borane(H) curve_x: 1.05 shortname: 037.01_1.05_cyanogen_bromide--borane_H geometry: NCIA_Rep739x5:037.01_105 reference_value: 1.145 group: Halogens tags: "Br-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 037.01 cyanogen bromide ... borane(H) 1.10 curve: 037.01 curve_name: cyanogen bromide ... borane(H) curve_x: 1.10 shortname: 037.01_1.10_cyanogen_bromide--borane_H geometry: NCIA_Rep739x5:037.01_110 reference_value: 0.429 group: Halogens tags: "Br-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 037.01 cyanogen bromide ... borane(H) 1.15 curve: 037.01 curve_name: cyanogen bromide ... borane(H) curve_x: 1.15 shortname: 037.01_1.15_cyanogen_bromide--borane_H geometry: NCIA_Rep739x5:037.01_115 reference_value: -0.005 group: Halogens tags: "Br-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 037.01 cyanogen bromide ... borane(H) 1.25 curve: 037.01 curve_name: cyanogen bromide ... borane(H) curve_x: 1.25 shortname: 037.01_1.25_cyanogen_bromide--borane_H geometry: NCIA_Rep739x5:037.01_125 reference_value: -0.384 group: Halogens tags: "Br-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 037.02 dihydrogen ... cyanogen bromide 1.00 curve: 037.02 curve_name: dihydrogen ... cyanogen bromide curve_x: 1.00 shortname: 037.02_1.00_dihydrogen--cyanogen_bromide geometry: NCIA_Rep739x5:037.02_100 reference_value: 2.306 group: Halogens tags: "Br-H,scaling1.00,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 037.02 dihydrogen ... cyanogen bromide 1.05 curve: 037.02 curve_name: dihydrogen ... cyanogen bromide curve_x: 1.05 shortname: 037.02_1.05_dihydrogen--cyanogen_bromide geometry: NCIA_Rep739x5:037.02_105 reference_value: 1.300 group: Halogens tags: "Br-H,scaling1.05,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 037.02 dihydrogen ... cyanogen bromide 1.10 curve: 037.02 curve_name: dihydrogen ... cyanogen bromide curve_x: 1.10 shortname: 037.02_1.10_dihydrogen--cyanogen_bromide geometry: NCIA_Rep739x5:037.02_110 reference_value: 0.662 group: Halogens tags: "Br-H,scaling1.10,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 037.02 dihydrogen ... cyanogen bromide 1.15 curve: 037.02 curve_name: dihydrogen ... cyanogen bromide curve_x: 1.15 shortname: 037.02_1.15_dihydrogen--cyanogen_bromide geometry: NCIA_Rep739x5:037.02_115 reference_value: 0.269 group: Halogens tags: "Br-H,scaling1.15,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 037.02 dihydrogen ... cyanogen bromide 1.25 curve: 037.02 curve_name: dihydrogen ... cyanogen bromide curve_x: 1.25 shortname: 037.02_1.25_dihydrogen--cyanogen_bromide geometry: NCIA_Rep739x5:037.02_125 reference_value: -0.093 group: Halogens tags: "Br-H,scaling1.25,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 037.03 ethyne(H) ... cyanogen bromide 1.00 curve: 037.03 curve_name: ethyne(H) ... cyanogen bromide curve_x: 1.00 shortname: 037.03_1.00_ethyne_H--cyanogen_bromide geometry: NCIA_Rep739x5:037.03_100 reference_value: 2.545 group: Halogens tags: "Br-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 037.03 ethyne(H) ... cyanogen bromide 1.05 curve: 037.03 curve_name: ethyne(H) ... cyanogen bromide curve_x: 1.05 shortname: 037.03_1.05_ethyne_H--cyanogen_bromide geometry: NCIA_Rep739x5:037.03_105 reference_value: 1.421 group: Halogens tags: "Br-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 037.03 ethyne(H) ... cyanogen bromide 1.10 curve: 037.03 curve_name: ethyne(H) ... cyanogen bromide curve_x: 1.10 shortname: 037.03_1.10_ethyne_H--cyanogen_bromide geometry: NCIA_Rep739x5:037.03_110 reference_value: 0.720 group: Halogens tags: "Br-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 037.03 ethyne(H) ... cyanogen bromide 1.15 curve: 037.03 curve_name: ethyne(H) ... cyanogen bromide curve_x: 1.15 shortname: 037.03_1.15_ethyne_H--cyanogen_bromide geometry: NCIA_Rep739x5:037.03_115 reference_value: 0.298 group: Halogens tags: "Br-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 037.03 ethyne(H) ... cyanogen bromide 1.25 curve: 037.03 curve_name: ethyne(H) ... cyanogen bromide curve_x: 1.25 shortname: 037.03_1.25_ethyne_H--cyanogen_bromide geometry: NCIA_Rep739x5:037.03_125 reference_value: -0.070 group: Halogens tags: "Br-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 037.04 hydrogen fluoride ... cyanogen bromide 1.00 curve: 037.04 curve_name: hydrogen fluoride ... cyanogen bromide curve_x: 1.00 shortname: 037.04_1.00_hydrogen_fluoride--cyanogen_bromide geometry: NCIA_Rep739x5:037.04_100 reference_value: 3.002 group: Halogens tags: "Br-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 037.04 hydrogen fluoride ... cyanogen bromide 1.05 curve: 037.04 curve_name: hydrogen fluoride ... cyanogen bromide curve_x: 1.05 shortname: 037.04_1.05_hydrogen_fluoride--cyanogen_bromide geometry: NCIA_Rep739x5:037.04_105 reference_value: 1.712 group: Halogens tags: "Br-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 037.04 hydrogen fluoride ... cyanogen bromide 1.10 curve: 037.04 curve_name: hydrogen fluoride ... cyanogen bromide curve_x: 1.10 shortname: 037.04_1.10_hydrogen_fluoride--cyanogen_bromide geometry: NCIA_Rep739x5:037.04_110 reference_value: 0.921 group: Halogens tags: "Br-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 037.04 hydrogen fluoride ... cyanogen bromide 1.15 curve: 037.04 curve_name: hydrogen fluoride ... cyanogen bromide curve_x: 1.15 shortname: 037.04_1.15_hydrogen_fluoride--cyanogen_bromide geometry: NCIA_Rep739x5:037.04_115 reference_value: 0.457 group: Halogens tags: "Br-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 037.04 hydrogen fluoride ... cyanogen bromide 1.25 curve: 037.04 curve_name: hydrogen fluoride ... cyanogen bromide curve_x: 1.25 shortname: 037.04_1.25_hydrogen_fluoride--cyanogen_bromide geometry: NCIA_Rep739x5:037.04_125 reference_value: 0.086 group: Halogens tags: "Br-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 037.05 methane(H) ... cyanogen bromide 1.00 curve: 037.05 curve_name: methane(H) ... cyanogen bromide curve_x: 1.00 shortname: 037.05_1.00_methane_H--cyanogen_bromide geometry: NCIA_Rep739x5:037.05_100 reference_value: 2.434 group: Halogens tags: "Br-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 037.05 methane(H) ... cyanogen bromide 1.05 curve: 037.05 curve_name: methane(H) ... cyanogen bromide curve_x: 1.05 shortname: 037.05_1.05_methane_H--cyanogen_bromide geometry: NCIA_Rep739x5:037.05_105 reference_value: 1.253 group: Halogens tags: "Br-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 037.05 methane(H) ... cyanogen bromide 1.10 curve: 037.05 curve_name: methane(H) ... cyanogen bromide curve_x: 1.10 shortname: 037.05_1.10_methane_H--cyanogen_bromide geometry: NCIA_Rep739x5:037.05_110 reference_value: 0.507 group: Halogens tags: "Br-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 037.05 methane(H) ... cyanogen bromide 1.15 curve: 037.05 curve_name: methane(H) ... cyanogen bromide curve_x: 1.15 shortname: 037.05_1.15_methane_H--cyanogen_bromide geometry: NCIA_Rep739x5:037.05_115 reference_value: 0.053 group: Halogens tags: "Br-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 037.05 methane(H) ... cyanogen bromide 1.25 curve: 037.05 curve_name: methane(H) ... cyanogen bromide curve_x: 1.25 shortname: 037.05_1.25_methane_H--cyanogen_bromide geometry: NCIA_Rep739x5:037.05_125 reference_value: -0.347 group: Halogens tags: "Br-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 037.06 methylbromide ... borane(H) 1.00 curve: 037.06 curve_name: methylbromide ... borane(H) curve_x: 1.00 shortname: 037.06_1.00_methylbromide--borane_H geometry: NCIA_Rep739x5:037.06_100 reference_value: 2.272 group: Halogens tags: "Br-H,scaling1.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 037.06 methylbromide ... borane(H) 1.05 curve: 037.06 curve_name: methylbromide ... borane(H) curve_x: 1.05 shortname: 037.06_1.05_methylbromide--borane_H geometry: NCIA_Rep739x5:037.06_105 reference_value: 1.201 group: Halogens tags: "Br-H,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 037.06 methylbromide ... borane(H) 1.10 curve: 037.06 curve_name: methylbromide ... borane(H) curve_x: 1.10 shortname: 037.06_1.10_methylbromide--borane_H geometry: NCIA_Rep739x5:037.06_110 reference_value: 0.519 group: Halogens tags: "Br-H,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 037.06 methylbromide ... borane(H) 1.15 curve: 037.06 curve_name: methylbromide ... borane(H) curve_x: 1.15 shortname: 037.06_1.15_methylbromide--borane_H geometry: NCIA_Rep739x5:037.06_115 reference_value: 0.101 group: Halogens tags: "Br-H,scaling1.15,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 037.06 methylbromide ... borane(H) 1.25 curve: 037.06 curve_name: methylbromide ... borane(H) curve_x: 1.25 shortname: 037.06_1.25_methylbromide--borane_H geometry: NCIA_Rep739x5:037.06_125 reference_value: -0.276 group: Halogens tags: "Br-H,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 037.07 methylbromide ... dihydrogen 1.00 curve: 037.07 curve_name: methylbromide ... dihydrogen curve_x: 1.00 shortname: 037.07_1.00_methylbromide--dihydrogen geometry: NCIA_Rep739x5:037.07_100 reference_value: 2.403 group: Halogens tags: "Br-H,scaling1.00,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 037.07 methylbromide ... dihydrogen 1.05 curve: 037.07 curve_name: methylbromide ... dihydrogen curve_x: 1.05 shortname: 037.07_1.05_methylbromide--dihydrogen geometry: NCIA_Rep739x5:037.07_105 reference_value: 1.250 group: Halogens tags: "Br-H,scaling1.05,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 037.07 methylbromide ... dihydrogen 1.10 curve: 037.07 curve_name: methylbromide ... dihydrogen curve_x: 1.10 shortname: 037.07_1.10_methylbromide--dihydrogen geometry: NCIA_Rep739x5:037.07_110 reference_value: 0.510 group: Halogens tags: "Br-H,scaling1.10,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 037.07 methylbromide ... dihydrogen 1.15 curve: 037.07 curve_name: methylbromide ... dihydrogen curve_x: 1.15 shortname: 037.07_1.15_methylbromide--dihydrogen geometry: NCIA_Rep739x5:037.07_115 reference_value: 0.050 group: Halogens tags: "Br-H,scaling1.15,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 037.07 methylbromide ... dihydrogen 1.25 curve: 037.07 curve_name: methylbromide ... dihydrogen curve_x: 1.25 shortname: 037.07_1.25_methylbromide--dihydrogen geometry: NCIA_Rep739x5:037.07_125 reference_value: -0.370 group: Halogens tags: "Br-H,scaling1.25,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 037.08 methylbromide ... ethyne(H) 1.00 curve: 037.08 curve_name: methylbromide ... ethyne(H) curve_x: 1.00 shortname: 037.08_1.00_methylbromide--ethyne_H geometry: NCIA_Rep739x5:037.08_100 reference_value: 2.484 group: Halogens tags: "Br-H,scaling1.00,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 037.08 methylbromide ... ethyne(H) 1.05 curve: 037.08 curve_name: methylbromide ... ethyne(H) curve_x: 1.05 shortname: 037.08_1.05_methylbromide--ethyne_H geometry: NCIA_Rep739x5:037.08_105 reference_value: 0.755 group: Halogens tags: "Br-H,scaling1.05,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 037.08 methylbromide ... ethyne(H) 1.10 curve: 037.08 curve_name: methylbromide ... ethyne(H) curve_x: 1.10 shortname: 037.08_1.10_methylbromide--ethyne_H geometry: NCIA_Rep739x5:037.08_110 reference_value: -0.342 group: Halogens tags: "Br-H,scaling1.10,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 037.08 methylbromide ... ethyne(H) 1.15 curve: 037.08 curve_name: methylbromide ... ethyne(H) curve_x: 1.15 shortname: 037.08_1.15_methylbromide--ethyne_H geometry: NCIA_Rep739x5:037.08_115 reference_value: -1.006 group: Halogens tags: "Br-H,scaling1.15,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 037.08 methylbromide ... ethyne(H) 1.25 curve: 037.08 curve_name: methylbromide ... ethyne(H) curve_x: 1.25 shortname: 037.08_1.25_methylbromide--ethyne_H geometry: NCIA_Rep739x5:037.08_125 reference_value: -1.550 group: Halogens tags: "Br-H,scaling1.25,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 037.09 methylbromide ... hydrogen fluoride 1.00 curve: 037.09 curve_name: methylbromide ... hydrogen fluoride curve_x: 1.00 shortname: 037.09_1.00_methylbromide--hydrogen_fluoride geometry: NCIA_Rep739x5:037.09_100 reference_value: 2.681 group: Halogens tags: "Br-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 037.09 methylbromide ... hydrogen fluoride 1.05 curve: 037.09 curve_name: methylbromide ... hydrogen fluoride curve_x: 1.05 shortname: 037.09_1.05_methylbromide--hydrogen_fluoride geometry: NCIA_Rep739x5:037.09_105 reference_value: -0.230 group: Halogens tags: "Br-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 037.09 methylbromide ... hydrogen fluoride 1.10 curve: 037.09 curve_name: methylbromide ... hydrogen fluoride curve_x: 1.10 shortname: 037.09_1.10_methylbromide--hydrogen_fluoride geometry: NCIA_Rep739x5:037.09_110 reference_value: -2.095 group: Halogens tags: "Br-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 037.09 methylbromide ... hydrogen fluoride 1.15 curve: 037.09 curve_name: methylbromide ... hydrogen fluoride curve_x: 1.15 shortname: 037.09_1.15_methylbromide--hydrogen_fluoride geometry: NCIA_Rep739x5:037.09_115 reference_value: -3.228 group: Halogens tags: "Br-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 037.09 methylbromide ... hydrogen fluoride 1.25 curve: 037.09 curve_name: methylbromide ... hydrogen fluoride curve_x: 1.25 shortname: 037.09_1.25_methylbromide--hydrogen_fluoride geometry: NCIA_Rep739x5:037.09_125 reference_value: -4.122 group: Halogens tags: "Br-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 037.10 methylbromide ... methane(H) 1.00 curve: 037.10 curve_name: methylbromide ... methane(H) curve_x: 1.00 shortname: 037.10_1.00_methylbromide--methane_H geometry: NCIA_Rep739x5:037.10_100 reference_value: 2.320 group: Halogens tags: "Br-H,scaling1.00,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 037.10 methylbromide ... methane(H) 1.05 curve: 037.10 curve_name: methylbromide ... methane(H) curve_x: 1.05 shortname: 037.10_1.05_methylbromide--methane_H geometry: NCIA_Rep739x5:037.10_105 reference_value: 1.076 group: Halogens tags: "Br-H,scaling1.05,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 037.10 methylbromide ... methane(H) 1.10 curve: 037.10 curve_name: methylbromide ... methane(H) curve_x: 1.10 shortname: 037.10_1.10_methylbromide--methane_H geometry: NCIA_Rep739x5:037.10_110 reference_value: 0.290 group: Halogens tags: "Br-H,scaling1.10,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 037.10 methylbromide ... methane(H) 1.15 curve: 037.10 curve_name: methylbromide ... methane(H) curve_x: 1.15 shortname: 037.10_1.15_methylbromide--methane_H geometry: NCIA_Rep739x5:037.10_115 reference_value: -0.187 group: Halogens tags: "Br-H,scaling1.15,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 037.10 methylbromide ... methane(H) 1.25 curve: 037.10 curve_name: methylbromide ... methane(H) curve_x: 1.25 shortname: 037.10_1.25_methylbromide--methane_H geometry: NCIA_Rep739x5:037.10_125 reference_value: -0.596 group: Halogens tags: "Br-H,scaling1.25,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 038.01 cyanogen bromide ... benzene 1.00 curve: 038.01 curve_name: cyanogen bromide ... benzene curve_x: 1.00 shortname: 038.01_1.00_cyanogen_bromide--benzene geometry: NCIA_Rep739x5:038.01_100 reference_value: 2.097 group: Halogens tags: "Br-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 038.01 cyanogen bromide ... benzene 1.05 curve: 038.01 curve_name: cyanogen bromide ... benzene curve_x: 1.05 shortname: 038.01_1.05_cyanogen_bromide--benzene geometry: NCIA_Rep739x5:038.01_105 reference_value: -0.126 group: Halogens tags: "Br-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 038.01 cyanogen bromide ... benzene 1.10 curve: 038.01 curve_name: cyanogen bromide ... benzene curve_x: 1.10 shortname: 038.01_1.10_cyanogen_bromide--benzene geometry: NCIA_Rep739x5:038.01_110 reference_value: -1.367 group: Halogens tags: "Br-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 038.01 cyanogen bromide ... benzene 1.15 curve: 038.01 curve_name: cyanogen bromide ... benzene curve_x: 1.15 shortname: 038.01_1.15_cyanogen_bromide--benzene geometry: NCIA_Rep739x5:038.01_115 reference_value: -1.987 group: Halogens tags: "Br-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 038.01 cyanogen bromide ... benzene 1.25 curve: 038.01 curve_name: cyanogen bromide ... benzene curve_x: 1.25 shortname: 038.01_1.25_cyanogen_bromide--benzene geometry: NCIA_Rep739x5:038.01_125 reference_value: -2.239 group: Halogens tags: "Br-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 038.02 ethene ... cyanogen bromide 1.00 curve: 038.02 curve_name: ethene ... cyanogen bromide curve_x: 1.00 shortname: 038.02_1.00_ethene--cyanogen_bromide geometry: NCIA_Rep739x5:038.02_100 reference_value: 2.166 group: Halogens tags: "Br-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 038.02 ethene ... cyanogen bromide 1.05 curve: 038.02 curve_name: ethene ... cyanogen bromide curve_x: 1.05 shortname: 038.02_1.05_ethene--cyanogen_bromide geometry: NCIA_Rep739x5:038.02_105 reference_value: 0.615 group: Halogens tags: "Br-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 038.02 ethene ... cyanogen bromide 1.10 curve: 038.02 curve_name: ethene ... cyanogen bromide curve_x: 1.10 shortname: 038.02_1.10_ethene--cyanogen_bromide geometry: NCIA_Rep739x5:038.02_110 reference_value: -0.265 group: Halogens tags: "Br-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 038.02 ethene ... cyanogen bromide 1.15 curve: 038.02 curve_name: ethene ... cyanogen bromide curve_x: 1.15 shortname: 038.02_1.15_ethene--cyanogen_bromide geometry: NCIA_Rep739x5:038.02_115 reference_value: -0.727 group: Halogens tags: "Br-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 038.02 ethene ... cyanogen bromide 1.25 curve: 038.02 curve_name: ethene ... cyanogen bromide curve_x: 1.25 shortname: 038.02_1.25_ethene--cyanogen_bromide geometry: NCIA_Rep739x5:038.02_125 reference_value: -0.993 group: Halogens tags: "Br-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 038.03 ethyne(C) ... cyanogen bromide 1.00 curve: 038.03 curve_name: ethyne(C) ... cyanogen bromide curve_x: 1.00 shortname: 038.03_1.00_ethyne_C--cyanogen_bromide geometry: NCIA_Rep739x5:038.03_100 reference_value: 2.078 group: Halogens tags: "Br-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 038.03 ethyne(C) ... cyanogen bromide 1.05 curve: 038.03 curve_name: ethyne(C) ... cyanogen bromide curve_x: 1.05 shortname: 038.03_1.05_ethyne_C--cyanogen_bromide geometry: NCIA_Rep739x5:038.03_105 reference_value: 0.530 group: Halogens tags: "Br-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 038.03 ethyne(C) ... cyanogen bromide 1.10 curve: 038.03 curve_name: ethyne(C) ... cyanogen bromide curve_x: 1.10 shortname: 038.03_1.10_ethyne_C--cyanogen_bromide geometry: NCIA_Rep739x5:038.03_110 reference_value: -0.337 group: Halogens tags: "Br-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 038.03 ethyne(C) ... cyanogen bromide 1.15 curve: 038.03 curve_name: ethyne(C) ... cyanogen bromide curve_x: 1.15 shortname: 038.03_1.15_ethyne_C--cyanogen_bromide geometry: NCIA_Rep739x5:038.03_115 reference_value: -0.783 group: Halogens tags: "Br-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 038.03 ethyne(C) ... cyanogen bromide 1.25 curve: 038.03 curve_name: ethyne(C) ... cyanogen bromide curve_x: 1.25 shortname: 038.03_1.25_ethyne_C--cyanogen_bromide geometry: NCIA_Rep739x5:038.03_125 reference_value: -1.024 group: Halogens tags: "Br-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 038.04 methane(C) ... cyanogen bromide 1.00 curve: 038.04 curve_name: methane(C) ... cyanogen bromide curve_x: 1.00 shortname: 038.04_1.00_methane_C--cyanogen_bromide geometry: NCIA_Rep739x5:038.04_100 reference_value: 1.814 group: Halogens tags: "Br-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 038.04 methane(C) ... cyanogen bromide 1.05 curve: 038.04 curve_name: methane(C) ... cyanogen bromide curve_x: 1.05 shortname: 038.04_1.05_methane_C--cyanogen_bromide geometry: NCIA_Rep739x5:038.04_105 reference_value: 0.508 group: Halogens tags: "Br-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 038.04 methane(C) ... cyanogen bromide 1.10 curve: 038.04 curve_name: methane(C) ... cyanogen bromide curve_x: 1.10 shortname: 038.04_1.10_methane_C--cyanogen_bromide geometry: NCIA_Rep739x5:038.04_110 reference_value: -0.211 group: Halogens tags: "Br-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 038.04 methane(C) ... cyanogen bromide 1.15 curve: 038.04 curve_name: methane(C) ... cyanogen bromide curve_x: 1.15 shortname: 038.04_1.15_methane_C--cyanogen_bromide geometry: NCIA_Rep739x5:038.04_115 reference_value: -0.571 group: Halogens tags: "Br-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 038.04 methane(C) ... cyanogen bromide 1.25 curve: 038.04 curve_name: methane(C) ... cyanogen bromide curve_x: 1.25 shortname: 038.04_1.25_methane_C--cyanogen_bromide geometry: NCIA_Rep739x5:038.04_125 reference_value: -0.748 group: Halogens tags: "Br-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 038.05 methylbromide ... benzene 1.00 curve: 038.05 curve_name: methylbromide ... benzene curve_x: 1.00 shortname: 038.05_1.00_methylbromide--benzene geometry: NCIA_Rep739x5:038.05_100 reference_value: 2.310 group: Halogens tags: "Br-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 038.05 methylbromide ... benzene 1.05 curve: 038.05 curve_name: methylbromide ... benzene curve_x: 1.05 shortname: 038.05_1.05_methylbromide--benzene geometry: NCIA_Rep739x5:038.05_105 reference_value: 0.743 group: Halogens tags: "Br-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 038.05 methylbromide ... benzene 1.10 curve: 038.05 curve_name: methylbromide ... benzene curve_x: 1.10 shortname: 038.05_1.10_methylbromide--benzene geometry: NCIA_Rep739x5:038.05_110 reference_value: -0.117 group: Halogens tags: "Br-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 038.05 methylbromide ... benzene 1.15 curve: 038.05 curve_name: methylbromide ... benzene curve_x: 1.15 shortname: 038.05_1.15_methylbromide--benzene geometry: NCIA_Rep739x5:038.05_115 reference_value: -0.543 group: Halogens tags: "Br-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 038.05 methylbromide ... benzene 1.25 curve: 038.05 curve_name: methylbromide ... benzene curve_x: 1.25 shortname: 038.05_1.25_methylbromide--benzene geometry: NCIA_Rep739x5:038.05_125 reference_value: -0.736 group: Halogens tags: "Br-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 038.06 methylbromide ... ethene 1.00 curve: 038.06 curve_name: methylbromide ... ethene curve_x: 1.00 shortname: 038.06_1.00_methylbromide--ethene geometry: NCIA_Rep739x5:038.06_100 reference_value: 2.259 group: Halogens tags: "Br-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 038.06 methylbromide ... ethene 1.05 curve: 038.06 curve_name: methylbromide ... ethene curve_x: 1.05 shortname: 038.06_1.05_methylbromide--ethene geometry: NCIA_Rep739x5:038.06_105 reference_value: 1.102 group: Halogens tags: "Br-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 038.06 methylbromide ... ethene 1.10 curve: 038.06 curve_name: methylbromide ... ethene curve_x: 1.10 shortname: 038.06_1.10_methylbromide--ethene geometry: NCIA_Rep739x5:038.06_110 reference_value: 0.438 group: Halogens tags: "Br-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 038.06 methylbromide ... ethene 1.15 curve: 038.06 curve_name: methylbromide ... ethene curve_x: 1.15 shortname: 038.06_1.15_methylbromide--ethene geometry: NCIA_Rep739x5:038.06_115 reference_value: 0.076 group: Halogens tags: "Br-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 038.06 methylbromide ... ethene 1.25 curve: 038.06 curve_name: methylbromide ... ethene curve_x: 1.25 shortname: 038.06_1.25_methylbromide--ethene geometry: NCIA_Rep739x5:038.06_125 reference_value: -0.183 group: Halogens tags: "Br-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 038.07 methylbromide ... ethyne(C) 1.00 curve: 038.07 curve_name: methylbromide ... ethyne(C) curve_x: 1.00 shortname: 038.07_1.00_methylbromide--ethyne_C geometry: NCIA_Rep739x5:038.07_100 reference_value: 2.162 group: Halogens tags: "Br-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 038.07 methylbromide ... ethyne(C) 1.05 curve: 038.07 curve_name: methylbromide ... ethyne(C) curve_x: 1.05 shortname: 038.07_1.05_methylbromide--ethyne_C geometry: NCIA_Rep739x5:038.07_105 reference_value: 1.173 group: Halogens tags: "Br-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 038.07 methylbromide ... ethyne(C) 1.10 curve: 038.07 curve_name: methylbromide ... ethyne(C) curve_x: 1.10 shortname: 038.07_1.10_methylbromide--ethyne_C geometry: NCIA_Rep739x5:038.07_110 reference_value: 0.609 group: Halogens tags: "Br-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 038.07 methylbromide ... ethyne(C) 1.15 curve: 038.07 curve_name: methylbromide ... ethyne(C) curve_x: 1.15 shortname: 038.07_1.15_methylbromide--ethyne_C geometry: NCIA_Rep739x5:038.07_115 reference_value: 0.301 group: Halogens tags: "Br-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 038.07 methylbromide ... ethyne(C) 1.25 curve: 038.07 curve_name: methylbromide ... ethyne(C) curve_x: 1.25 shortname: 038.07_1.25_methylbromide--ethyne_C geometry: NCIA_Rep739x5:038.07_125 reference_value: 0.065 group: Halogens tags: "Br-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 038.08 methylbromide ... methane(C) 1.00 curve: 038.08 curve_name: methylbromide ... methane(C) curve_x: 1.00 shortname: 038.08_1.00_methylbromide--methane_C geometry: NCIA_Rep739x5:038.08_100 reference_value: 1.646 group: Halogens tags: "Br-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 038.08 methylbromide ... methane(C) 1.05 curve: 038.08 curve_name: methylbromide ... methane(C) curve_x: 1.05 shortname: 038.08_1.05_methylbromide--methane_C geometry: NCIA_Rep739x5:038.08_105 reference_value: 0.488 group: Halogens tags: "Br-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 038.08 methylbromide ... methane(C) 1.10 curve: 038.08 curve_name: methylbromide ... methane(C) curve_x: 1.10 shortname: 038.08_1.10_methylbromide--methane_C geometry: NCIA_Rep739x5:038.08_110 reference_value: -0.149 group: Halogens tags: "Br-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 038.08 methylbromide ... methane(C) 1.15 curve: 038.08 curve_name: methylbromide ... methane(C) curve_x: 1.15 shortname: 038.08_1.15_methylbromide--methane_C geometry: NCIA_Rep739x5:038.08_115 reference_value: -0.469 group: Halogens tags: "Br-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 038.08 methylbromide ... methane(C) 1.25 curve: 038.08 curve_name: methylbromide ... methane(C) curve_x: 1.25 shortname: 038.08_1.25_methylbromide--methane_C geometry: NCIA_Rep739x5:038.08_125 reference_value: -0.628 group: Halogens tags: "Br-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 039.01 cyanogen bromide ... ammonia 1.00 curve: 039.01 curve_name: cyanogen bromide ... ammonia curve_x: 1.00 shortname: 039.01_1.00_cyanogen_bromide--ammonia geometry: NCIA_Rep739x5:039.01_100 reference_value: 2.110 group: Halogens tags: "Br-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 039.01 cyanogen bromide ... ammonia 1.05 curve: 039.01 curve_name: cyanogen bromide ... ammonia curve_x: 1.05 shortname: 039.01_1.05_cyanogen_bromide--ammonia geometry: NCIA_Rep739x5:039.01_105 reference_value: 0.363 group: Halogens tags: "Br-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 039.01 cyanogen bromide ... ammonia 1.10 curve: 039.01 curve_name: cyanogen bromide ... ammonia curve_x: 1.10 shortname: 039.01_1.10_cyanogen_bromide--ammonia geometry: NCIA_Rep739x5:039.01_110 reference_value: -0.629 group: Halogens tags: "Br-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 039.01 cyanogen bromide ... ammonia 1.15 curve: 039.01 curve_name: cyanogen bromide ... ammonia curve_x: 1.15 shortname: 039.01_1.15_cyanogen_bromide--ammonia geometry: NCIA_Rep739x5:039.01_115 reference_value: -1.146 group: Halogens tags: "Br-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 039.01 cyanogen bromide ... ammonia 1.25 curve: 039.01 curve_name: cyanogen bromide ... ammonia curve_x: 1.25 shortname: 039.01_1.25_cyanogen_bromide--ammonia geometry: NCIA_Rep739x5:039.01_125 reference_value: -1.432 group: Halogens tags: "Br-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 039.02 hydrogen cyanide ... cyanogen bromide 1.00 curve: 039.02 curve_name: hydrogen cyanide ... cyanogen bromide curve_x: 1.00 shortname: 039.02_1.00_hydrogen_cyanide--cyanogen_bromide geometry: NCIA_Rep739x5:039.02_100 reference_value: 1.803 group: Halogens tags: "Br-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 039.02 hydrogen cyanide ... cyanogen bromide 1.05 curve: 039.02 curve_name: hydrogen cyanide ... cyanogen bromide curve_x: 1.05 shortname: 039.02_1.05_hydrogen_cyanide--cyanogen_bromide geometry: NCIA_Rep739x5:039.02_105 reference_value: 0.187 group: Halogens tags: "Br-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 039.02 hydrogen cyanide ... cyanogen bromide 1.10 curve: 039.02 curve_name: hydrogen cyanide ... cyanogen bromide curve_x: 1.10 shortname: 039.02_1.10_hydrogen_cyanide--cyanogen_bromide geometry: NCIA_Rep739x5:039.02_110 reference_value: -0.696 group: Halogens tags: "Br-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 039.02 hydrogen cyanide ... cyanogen bromide 1.15 curve: 039.02 curve_name: hydrogen cyanide ... cyanogen bromide curve_x: 1.15 shortname: 039.02_1.15_hydrogen_cyanide--cyanogen_bromide geometry: NCIA_Rep739x5:039.02_115 reference_value: -1.133 group: Halogens tags: "Br-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 039.02 hydrogen cyanide ... cyanogen bromide 1.25 curve: 039.02 curve_name: hydrogen cyanide ... cyanogen bromide curve_x: 1.25 shortname: 039.02_1.25_hydrogen_cyanide--cyanogen_bromide geometry: NCIA_Rep739x5:039.02_125 reference_value: -1.336 group: Halogens tags: "Br-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 039.03 methylamine ... cyanogen bromide 1.00 curve: 039.03 curve_name: methylamine ... cyanogen bromide curve_x: 1.00 shortname: 039.03_1.00_methylamine--cyanogen_bromide geometry: NCIA_Rep739x5:039.03_100 reference_value: 2.215 group: Halogens tags: "Br-N,scaling1.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 039.03 methylamine ... cyanogen bromide 1.05 curve: 039.03 curve_name: methylamine ... cyanogen bromide curve_x: 1.05 shortname: 039.03_1.05_methylamine--cyanogen_bromide geometry: NCIA_Rep739x5:039.03_105 reference_value: 0.344 group: Halogens tags: "Br-N,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 039.03 methylamine ... cyanogen bromide 1.10 curve: 039.03 curve_name: methylamine ... cyanogen bromide curve_x: 1.10 shortname: 039.03_1.10_methylamine--cyanogen_bromide geometry: NCIA_Rep739x5:039.03_110 reference_value: -0.722 group: Halogens tags: "Br-N,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 039.03 methylamine ... cyanogen bromide 1.15 curve: 039.03 curve_name: methylamine ... cyanogen bromide curve_x: 1.15 shortname: 039.03_1.15_methylamine--cyanogen_bromide geometry: NCIA_Rep739x5:039.03_115 reference_value: -1.280 group: Halogens tags: "Br-N,scaling1.15,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 039.03 methylamine ... cyanogen bromide 1.25 curve: 039.03 curve_name: methylamine ... cyanogen bromide curve_x: 1.25 shortname: 039.03_1.25_methylamine--cyanogen_bromide geometry: NCIA_Rep739x5:039.03_125 reference_value: -1.584 group: Halogens tags: "Br-N,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 039.04 methylbromide ... ammonia 1.00 curve: 039.04 curve_name: methylbromide ... ammonia curve_x: 1.00 shortname: 039.04_1.00_methylbromide--ammonia geometry: NCIA_Rep739x5:039.04_100 reference_value: 2.256 group: Halogens tags: "Br-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 039.04 methylbromide ... ammonia 1.05 curve: 039.04 curve_name: methylbromide ... ammonia curve_x: 1.05 shortname: 039.04_1.05_methylbromide--ammonia geometry: NCIA_Rep739x5:039.04_105 reference_value: 1.420 group: Halogens tags: "Br-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 039.04 methylbromide ... ammonia 1.10 curve: 039.04 curve_name: methylbromide ... ammonia curve_x: 1.10 shortname: 039.04_1.10_methylbromide--ammonia geometry: NCIA_Rep739x5:039.04_110 reference_value: 0.924 group: Halogens tags: "Br-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 039.04 methylbromide ... ammonia 1.15 curve: 039.04 curve_name: methylbromide ... ammonia curve_x: 1.15 shortname: 039.04_1.15_methylbromide--ammonia geometry: NCIA_Rep739x5:039.04_115 reference_value: 0.631 group: Halogens tags: "Br-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 039.04 methylbromide ... ammonia 1.25 curve: 039.04 curve_name: methylbromide ... ammonia curve_x: 1.25 shortname: 039.04_1.25_methylbromide--ammonia geometry: NCIA_Rep739x5:039.04_125 reference_value: 0.359 group: Halogens tags: "Br-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 039.05 methylbromide ... hydrogen cyanide 1.00 curve: 039.05 curve_name: methylbromide ... hydrogen cyanide curve_x: 1.00 shortname: 039.05_1.00_methylbromide--hydrogen_cyanide geometry: NCIA_Rep739x5:039.05_100 reference_value: 2.053 group: Halogens tags: "Br-N,scaling1.00,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 039.05 methylbromide ... hydrogen cyanide 1.05 curve: 039.05 curve_name: methylbromide ... hydrogen cyanide curve_x: 1.05 shortname: 039.05_1.05_methylbromide--hydrogen_cyanide geometry: NCIA_Rep739x5:039.05_105 reference_value: 1.187 group: Halogens tags: "Br-N,scaling1.05,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 039.05 methylbromide ... hydrogen cyanide 1.10 curve: 039.05 curve_name: methylbromide ... hydrogen cyanide curve_x: 1.10 shortname: 039.05_1.10_methylbromide--hydrogen_cyanide geometry: NCIA_Rep739x5:039.05_110 reference_value: 0.697 group: Halogens tags: "Br-N,scaling1.10,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 039.05 methylbromide ... hydrogen cyanide 1.15 curve: 039.05 curve_name: methylbromide ... hydrogen cyanide curve_x: 1.15 shortname: 039.05_1.15_methylbromide--hydrogen_cyanide geometry: NCIA_Rep739x5:039.05_115 reference_value: 0.426 group: Halogens tags: "Br-N,scaling1.15,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 039.05 methylbromide ... hydrogen cyanide 1.25 curve: 039.05 curve_name: methylbromide ... hydrogen cyanide curve_x: 1.25 shortname: 039.05_1.25_methylbromide--hydrogen_cyanide geometry: NCIA_Rep739x5:039.05_125 reference_value: 0.207 group: Halogens tags: "Br-N,scaling1.25,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 039.06 methylbromide ... methylamine 1.00 curve: 039.06 curve_name: methylbromide ... methylamine curve_x: 1.00 shortname: 039.06_1.00_methylbromide--methylamine geometry: NCIA_Rep739x5:039.06_100 reference_value: 2.404 group: Halogens tags: "Br-N,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 039.06 methylbromide ... methylamine 1.05 curve: 039.06 curve_name: methylbromide ... methylamine curve_x: 1.05 shortname: 039.06_1.05_methylbromide--methylamine geometry: NCIA_Rep739x5:039.06_105 reference_value: 1.374 group: Halogens tags: "Br-N,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 039.06 methylbromide ... methylamine 1.10 curve: 039.06 curve_name: methylbromide ... methylamine curve_x: 1.10 shortname: 039.06_1.10_methylbromide--methylamine geometry: NCIA_Rep739x5:039.06_110 reference_value: 0.770 group: Halogens tags: "Br-N,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 039.06 methylbromide ... methylamine 1.15 curve: 039.06 curve_name: methylbromide ... methylamine curve_x: 1.15 shortname: 039.06_1.15_methylbromide--methylamine geometry: NCIA_Rep739x5:039.06_115 reference_value: 0.425 group: Halogens tags: "Br-N,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 039.06 methylbromide ... methylamine 1.25 curve: 039.06 curve_name: methylbromide ... methylamine curve_x: 1.25 shortname: 039.06_1.25_methylbromide--methylamine geometry: NCIA_Rep739x5:039.06_125 reference_value: 0.135 group: Halogens tags: "Br-N,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 039.07 nitromethane ... cyanogen bromide 1.00 curve: 039.07 curve_name: nitromethane ... cyanogen bromide curve_x: 1.00 shortname: 039.07_1.00_nitromethane--cyanogen_bromide geometry: NCIA_Rep739x5:039.07_100 reference_value: 1.338 group: Halogens tags: "Br-N,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 039.07 nitromethane ... cyanogen bromide 1.05 curve: 039.07 curve_name: nitromethane ... cyanogen bromide curve_x: 1.05 shortname: 039.07_1.05_nitromethane--cyanogen_bromide geometry: NCIA_Rep739x5:039.07_105 reference_value: 0.178 group: Halogens tags: "Br-N,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 039.07 nitromethane ... cyanogen bromide 1.10 curve: 039.07 curve_name: nitromethane ... cyanogen bromide curve_x: 1.10 shortname: 039.07_1.10_nitromethane--cyanogen_bromide geometry: NCIA_Rep739x5:039.07_110 reference_value: -0.349 group: Halogens tags: "Br-N,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 039.07 nitromethane ... cyanogen bromide 1.15 curve: 039.07 curve_name: nitromethane ... cyanogen bromide curve_x: 1.15 shortname: 039.07_1.15_nitromethane--cyanogen_bromide geometry: NCIA_Rep739x5:039.07_115 reference_value: -0.522 group: Halogens tags: "Br-N,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 039.07 nitromethane ... cyanogen bromide 1.25 curve: 039.07 curve_name: nitromethane ... cyanogen bromide curve_x: 1.25 shortname: 039.07_1.25_nitromethane--cyanogen_bromide geometry: NCIA_Rep739x5:039.07_125 reference_value: -0.412 group: Halogens tags: "Br-N,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 039.08 nitromethane ... methylbromide 1.00 curve: 039.08 curve_name: nitromethane ... methylbromide curve_x: 1.00 shortname: 039.08_1.00_nitromethane--methylbromide geometry: NCIA_Rep739x5:039.08_100 reference_value: 0.169 group: Halogens tags: "Br-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 039.08 nitromethane ... methylbromide 1.05 curve: 039.08 curve_name: nitromethane ... methylbromide curve_x: 1.05 shortname: 039.08_1.05_nitromethane--methylbromide geometry: NCIA_Rep739x5:039.08_105 reference_value: -1.955 group: Halogens tags: "Br-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 039.08 nitromethane ... methylbromide 1.10 curve: 039.08 curve_name: nitromethane ... methylbromide curve_x: 1.10 shortname: 039.08_1.10_nitromethane--methylbromide geometry: NCIA_Rep739x5:039.08_110 reference_value: -3.013 group: Halogens tags: "Br-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 039.08 nitromethane ... methylbromide 1.15 curve: 039.08 curve_name: nitromethane ... methylbromide curve_x: 1.15 shortname: 039.08_1.15_nitromethane--methylbromide geometry: NCIA_Rep739x5:039.08_115 reference_value: -3.427 group: Halogens tags: "Br-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 039.08 nitromethane ... methylbromide 1.25 curve: 039.08 curve_name: nitromethane ... methylbromide curve_x: 1.25 shortname: 039.08_1.25_nitromethane--methylbromide geometry: NCIA_Rep739x5:039.08_125 reference_value: -3.306 group: Halogens tags: "Br-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 039.09 pyridine ... cyanogen bromide 1.00 curve: 039.09 curve_name: pyridine ... cyanogen bromide curve_x: 1.00 shortname: 039.09_1.00_pyridine--cyanogen_bromide geometry: NCIA_Rep739x5:039.09_100 reference_value: 2.373 group: Halogens tags: "Br-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 039.09 pyridine ... cyanogen bromide 1.05 curve: 039.09 curve_name: pyridine ... cyanogen bromide curve_x: 1.05 shortname: 039.09_1.05_pyridine--cyanogen_bromide geometry: NCIA_Rep739x5:039.09_105 reference_value: 0.303 group: Halogens tags: "Br-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 039.09 pyridine ... cyanogen bromide 1.10 curve: 039.09 curve_name: pyridine ... cyanogen bromide curve_x: 1.10 shortname: 039.09_1.10_pyridine--cyanogen_bromide geometry: NCIA_Rep739x5:039.09_110 reference_value: -0.873 group: Halogens tags: "Br-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 039.09 pyridine ... cyanogen bromide 1.15 curve: 039.09 curve_name: pyridine ... cyanogen bromide curve_x: 1.15 shortname: 039.09_1.15_pyridine--cyanogen_bromide geometry: NCIA_Rep739x5:039.09_115 reference_value: -1.486 group: Halogens tags: "Br-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 039.09 pyridine ... cyanogen bromide 1.25 curve: 039.09 curve_name: pyridine ... cyanogen bromide curve_x: 1.25 shortname: 039.09_1.25_pyridine--cyanogen_bromide geometry: NCIA_Rep739x5:039.09_125 reference_value: -1.814 group: Halogens tags: "Br-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 039.10 pyridine ... methylbromide 1.00 curve: 039.10 curve_name: pyridine ... methylbromide curve_x: 1.00 shortname: 039.10_1.00_pyridine--methylbromide geometry: NCIA_Rep739x5:039.10_100 reference_value: 2.342 group: Halogens tags: "Br-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 039.10 pyridine ... methylbromide 1.05 curve: 039.10 curve_name: pyridine ... methylbromide curve_x: 1.05 shortname: 039.10_1.05_pyridine--methylbromide geometry: NCIA_Rep739x5:039.10_105 reference_value: 1.187 group: Halogens tags: "Br-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 039.10 pyridine ... methylbromide 1.10 curve: 039.10 curve_name: pyridine ... methylbromide curve_x: 1.10 shortname: 039.10_1.10_pyridine--methylbromide geometry: NCIA_Rep739x5:039.10_110 reference_value: 0.529 group: Halogens tags: "Br-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 039.10 pyridine ... methylbromide 1.15 curve: 039.10 curve_name: pyridine ... methylbromide curve_x: 1.15 shortname: 039.10_1.15_pyridine--methylbromide geometry: NCIA_Rep739x5:039.10_115 reference_value: 0.172 group: Halogens tags: "Br-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 039.10 pyridine ... methylbromide 1.25 curve: 039.10 curve_name: pyridine ... methylbromide curve_x: 1.25 shortname: 039.10_1.25_pyridine--methylbromide geometry: NCIA_Rep739x5:039.10_125 reference_value: -0.088 group: Halogens tags: "Br-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 040.01 cyanogen bromide ... acetone 1.00 curve: 040.01 curve_name: cyanogen bromide ... acetone curve_x: 1.00 shortname: 040.01_1.00_cyanogen_bromide--acetone geometry: NCIA_Rep739x5:040.01_100 reference_value: 1.672 group: Halogens tags: "Br-O,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 040.01 cyanogen bromide ... acetone 1.05 curve: 040.01 curve_name: cyanogen bromide ... acetone curve_x: 1.05 shortname: 040.01_1.05_cyanogen_bromide--acetone geometry: NCIA_Rep739x5:040.01_105 reference_value: -0.203 group: Halogens tags: "Br-O,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 040.01 cyanogen bromide ... acetone 1.10 curve: 040.01 curve_name: cyanogen bromide ... acetone curve_x: 1.10 shortname: 040.01_1.10_cyanogen_bromide--acetone geometry: NCIA_Rep739x5:040.01_110 reference_value: -1.222 group: Halogens tags: "Br-O,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 040.01 cyanogen bromide ... acetone 1.15 curve: 040.01 curve_name: cyanogen bromide ... acetone curve_x: 1.15 shortname: 040.01_1.15_cyanogen_bromide--acetone geometry: NCIA_Rep739x5:040.01_115 reference_value: -1.716 group: Halogens tags: "Br-O,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 040.01 cyanogen bromide ... acetone 1.25 curve: 040.01 curve_name: cyanogen bromide ... acetone curve_x: 1.25 shortname: 040.01_1.25_cyanogen_bromide--acetone geometry: NCIA_Rep739x5:040.01_125 reference_value: -1.905 group: Halogens tags: "Br-O,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 040.02 furan ... cyanogen bromide 1.00 curve: 040.02 curve_name: furan ... cyanogen bromide curve_x: 1.00 shortname: 040.02_1.00_furan--cyanogen_bromide geometry: NCIA_Rep739x5:040.02_100 reference_value: 1.926 group: Halogens tags: "Br-O,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 040.02 furan ... cyanogen bromide 1.05 curve: 040.02 curve_name: furan ... cyanogen bromide curve_x: 1.05 shortname: 040.02_1.05_furan--cyanogen_bromide geometry: NCIA_Rep739x5:040.02_105 reference_value: 0.325 group: Halogens tags: "Br-O,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 040.02 furan ... cyanogen bromide 1.10 curve: 040.02 curve_name: furan ... cyanogen bromide curve_x: 1.10 shortname: 040.02_1.10_furan--cyanogen_bromide geometry: NCIA_Rep739x5:040.02_110 reference_value: -0.545 group: Halogens tags: "Br-O,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 040.02 furan ... cyanogen bromide 1.15 curve: 040.02 curve_name: furan ... cyanogen bromide curve_x: 1.15 shortname: 040.02_1.15_furan--cyanogen_bromide geometry: NCIA_Rep739x5:040.02_115 reference_value: -0.973 group: Halogens tags: "Br-O,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 040.02 furan ... cyanogen bromide 1.25 curve: 040.02 curve_name: furan ... cyanogen bromide curve_x: 1.25 shortname: 040.02_1.25_furan--cyanogen_bromide geometry: NCIA_Rep739x5:040.02_125 reference_value: -1.162 group: Halogens tags: "Br-O,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 040.03 methanol ... cyanogen bromide 1.00 curve: 040.03 curve_name: methanol ... cyanogen bromide curve_x: 1.00 shortname: 040.03_1.00_methanol--cyanogen_bromide geometry: NCIA_Rep739x5:040.03_100 reference_value: 1.889 group: Halogens tags: "Br-O,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 040.03 methanol ... cyanogen bromide 1.05 curve: 040.03 curve_name: methanol ... cyanogen bromide curve_x: 1.05 shortname: 040.03_1.05_methanol--cyanogen_bromide geometry: NCIA_Rep739x5:040.03_105 reference_value: 0.137 group: Halogens tags: "Br-O,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 040.03 methanol ... cyanogen bromide 1.10 curve: 040.03 curve_name: methanol ... cyanogen bromide curve_x: 1.10 shortname: 040.03_1.10_methanol--cyanogen_bromide geometry: NCIA_Rep739x5:040.03_110 reference_value: -0.831 group: Halogens tags: "Br-O,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 040.03 methanol ... cyanogen bromide 1.15 curve: 040.03 curve_name: methanol ... cyanogen bromide curve_x: 1.15 shortname: 040.03_1.15_methanol--cyanogen_bromide geometry: NCIA_Rep739x5:040.03_115 reference_value: -1.314 group: Halogens tags: "Br-O,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 040.03 methanol ... cyanogen bromide 1.25 curve: 040.03 curve_name: methanol ... cyanogen bromide curve_x: 1.25 shortname: 040.03_1.25_methanol--cyanogen_bromide geometry: NCIA_Rep739x5:040.03_125 reference_value: -1.537 group: Halogens tags: "Br-O,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 040.04 methylbromide ... acetone 1.00 curve: 040.04 curve_name: methylbromide ... acetone curve_x: 1.00 shortname: 040.04_1.00_methylbromide--acetone geometry: NCIA_Rep739x5:040.04_100 reference_value: 1.852 group: Halogens tags: "Br-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 040.04 methylbromide ... acetone 1.05 curve: 040.04 curve_name: methylbromide ... acetone curve_x: 1.05 shortname: 040.04_1.05_methylbromide--acetone geometry: NCIA_Rep739x5:040.04_105 reference_value: 0.996 group: Halogens tags: "Br-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 040.04 methylbromide ... acetone 1.10 curve: 040.04 curve_name: methylbromide ... acetone curve_x: 1.10 shortname: 040.04_1.10_methylbromide--acetone geometry: NCIA_Rep739x5:040.04_110 reference_value: 0.528 group: Halogens tags: "Br-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 040.04 methylbromide ... acetone 1.15 curve: 040.04 curve_name: methylbromide ... acetone curve_x: 1.15 shortname: 040.04_1.15_methylbromide--acetone geometry: NCIA_Rep739x5:040.04_115 reference_value: 0.284 group: Halogens tags: "Br-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 040.04 methylbromide ... acetone 1.25 curve: 040.04 curve_name: methylbromide ... acetone curve_x: 1.25 shortname: 040.04_1.25_methylbromide--acetone geometry: NCIA_Rep739x5:040.04_125 reference_value: 0.116 group: Halogens tags: "Br-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 040.05 methylbromide ... furan 1.00 curve: 040.05 curve_name: methylbromide ... furan curve_x: 1.00 shortname: 040.05_1.00_methylbromide--furan geometry: NCIA_Rep739x5:040.05_100 reference_value: 2.060 group: Halogens tags: "Br-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 040.05 methylbromide ... furan 1.05 curve: 040.05 curve_name: methylbromide ... furan curve_x: 1.05 shortname: 040.05_1.05_methylbromide--furan geometry: NCIA_Rep739x5:040.05_105 reference_value: 0.819 group: Halogens tags: "Br-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 040.05 methylbromide ... furan 1.10 curve: 040.05 curve_name: methylbromide ... furan curve_x: 1.10 shortname: 040.05_1.10_methylbromide--furan geometry: NCIA_Rep739x5:040.05_110 reference_value: 0.133 group: Halogens tags: "Br-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 040.05 methylbromide ... furan 1.15 curve: 040.05 curve_name: methylbromide ... furan curve_x: 1.15 shortname: 040.05_1.15_methylbromide--furan geometry: NCIA_Rep739x5:040.05_115 reference_value: -0.222 group: Halogens tags: "Br-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 040.05 methylbromide ... furan 1.25 curve: 040.05 curve_name: methylbromide ... furan curve_x: 1.25 shortname: 040.05_1.25_methylbromide--furan geometry: NCIA_Rep739x5:040.05_125 reference_value: -0.434 group: Halogens tags: "Br-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 040.06 methylbromide ... methanol 1.00 curve: 040.06 curve_name: methylbromide ... methanol curve_x: 1.00 shortname: 040.06_1.00_methylbromide--methanol geometry: NCIA_Rep739x5:040.06_100 reference_value: 2.155 group: Halogens tags: "Br-O,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 040.06 methylbromide ... methanol 1.05 curve: 040.06 curve_name: methylbromide ... methanol curve_x: 1.05 shortname: 040.06_1.05_methylbromide--methanol geometry: NCIA_Rep739x5:040.06_105 reference_value: 1.269 group: Halogens tags: "Br-O,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 040.06 methylbromide ... methanol 1.10 curve: 040.06 curve_name: methylbromide ... methanol curve_x: 1.10 shortname: 040.06_1.10_methylbromide--methanol geometry: NCIA_Rep739x5:040.06_110 reference_value: 0.762 group: Halogens tags: "Br-O,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 040.06 methylbromide ... methanol 1.15 curve: 040.06 curve_name: methylbromide ... methanol curve_x: 1.15 shortname: 040.06_1.15_methylbromide--methanol geometry: NCIA_Rep739x5:040.06_115 reference_value: 0.478 group: Halogens tags: "Br-O,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 040.06 methylbromide ... methanol 1.25 curve: 040.06 curve_name: methylbromide ... methanol curve_x: 1.25 shortname: 040.06_1.25_methylbromide--methanol geometry: NCIA_Rep739x5:040.06_125 reference_value: 0.239 group: Halogens tags: "Br-O,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 040.07 water ... cyanogen bromide 1.00 curve: 040.07 curve_name: water ... cyanogen bromide curve_x: 1.00 shortname: 040.07_1.00_water--cyanogen_bromide geometry: NCIA_Rep739x5:040.07_100 reference_value: 1.756 group: Halogens tags: "Br-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 040.07 water ... cyanogen bromide 1.05 curve: 040.07 curve_name: water ... cyanogen bromide curve_x: 1.05 shortname: 040.07_1.05_water--cyanogen_bromide geometry: NCIA_Rep739x5:040.07_105 reference_value: 0.147 group: Halogens tags: "Br-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 040.07 water ... cyanogen bromide 1.10 curve: 040.07 curve_name: water ... cyanogen bromide curve_x: 1.10 shortname: 040.07_1.10_water--cyanogen_bromide geometry: NCIA_Rep739x5:040.07_110 reference_value: -0.733 group: Halogens tags: "Br-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 040.07 water ... cyanogen bromide 1.15 curve: 040.07 curve_name: water ... cyanogen bromide curve_x: 1.15 shortname: 040.07_1.15_water--cyanogen_bromide geometry: NCIA_Rep739x5:040.07_115 reference_value: -1.171 group: Halogens tags: "Br-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 040.07 water ... cyanogen bromide 1.25 curve: 040.07 curve_name: water ... cyanogen bromide curve_x: 1.25 shortname: 040.07_1.25_water--cyanogen_bromide geometry: NCIA_Rep739x5:040.07_125 reference_value: -1.372 group: Halogens tags: "Br-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 040.08 water ... methylbromide 1.00 curve: 040.08 curve_name: water ... methylbromide curve_x: 1.00 shortname: 040.08_1.00_water--methylbromide geometry: NCIA_Rep739x5:040.08_100 reference_value: 2.075 group: Halogens tags: "Br-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 040.08 water ... methylbromide 1.05 curve: 040.08 curve_name: water ... methylbromide curve_x: 1.05 shortname: 040.08_1.05_water--methylbromide geometry: NCIA_Rep739x5:040.08_105 reference_value: 1.314 group: Halogens tags: "Br-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 040.08 water ... methylbromide 1.10 curve: 040.08 curve_name: water ... methylbromide curve_x: 1.10 shortname: 040.08_1.10_water--methylbromide geometry: NCIA_Rep739x5:040.08_110 reference_value: 0.874 group: Halogens tags: "Br-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 040.08 water ... methylbromide 1.15 curve: 040.08 curve_name: water ... methylbromide curve_x: 1.15 shortname: 040.08_1.15_water--methylbromide geometry: NCIA_Rep739x5:040.08_115 reference_value: 0.620 group: Halogens tags: "Br-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 040.08 water ... methylbromide 1.25 curve: 040.08 curve_name: water ... methylbromide curve_x: 1.25 shortname: 040.08_1.25_water--methylbromide geometry: NCIA_Rep739x5:040.08_125 reference_value: 0.386 group: Halogens tags: "Br-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 041.01 cyanogen bromide ... CH3PCH2 1.00 curve: 041.01 curve_name: cyanogen bromide ... CH3PCH2 curve_x: 1.00 shortname: 041.01_1.00_cyanogen_bromide--CH3PCH2 geometry: NCIA_Rep739x5:041.01_100 reference_value: 2.364 group: Halogens tags: "Br-P,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 041.01 cyanogen bromide ... CH3PCH2 1.05 curve: 041.01 curve_name: cyanogen bromide ... CH3PCH2 curve_x: 1.05 shortname: 041.01_1.05_cyanogen_bromide--CH3PCH2 geometry: NCIA_Rep739x5:041.01_105 reference_value: 0.583 group: Halogens tags: "Br-P,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 041.01 cyanogen bromide ... CH3PCH2 1.10 curve: 041.01 curve_name: cyanogen bromide ... CH3PCH2 curve_x: 1.10 shortname: 041.01_1.10_cyanogen_bromide--CH3PCH2 geometry: NCIA_Rep739x5:041.01_110 reference_value: -0.398 group: Halogens tags: "Br-P,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 041.01 cyanogen bromide ... CH3PCH2 1.15 curve: 041.01 curve_name: cyanogen bromide ... CH3PCH2 curve_x: 1.15 shortname: 041.01_1.15_cyanogen_bromide--CH3PCH2 geometry: NCIA_Rep739x5:041.01_115 reference_value: -0.889 group: Halogens tags: "Br-P,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 041.01 cyanogen bromide ... CH3PCH2 1.25 curve: 041.01 curve_name: cyanogen bromide ... CH3PCH2 curve_x: 1.25 shortname: 041.01_1.25_cyanogen_bromide--CH3PCH2 geometry: NCIA_Rep739x5:041.01_125 reference_value: -1.126 group: Halogens tags: "Br-P,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 041.02 methylbromide ... CH3PCH2 1.00 curve: 041.02 curve_name: methylbromide ... CH3PCH2 curve_x: 1.00 shortname: 041.02_1.00_methylbromide--CH3PCH2 geometry: NCIA_Rep739x5:041.02_100 reference_value: 2.450 group: Halogens tags: "Br-P,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 041.02 methylbromide ... CH3PCH2 1.05 curve: 041.02 curve_name: methylbromide ... CH3PCH2 curve_x: 1.05 shortname: 041.02_1.05_methylbromide--CH3PCH2 geometry: NCIA_Rep739x5:041.02_105 reference_value: 1.143 group: Halogens tags: "Br-P,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 041.02 methylbromide ... CH3PCH2 1.10 curve: 041.02 curve_name: methylbromide ... CH3PCH2 curve_x: 1.10 shortname: 041.02_1.10_methylbromide--CH3PCH2 geometry: NCIA_Rep739x5:041.02_110 reference_value: 0.406 group: Halogens tags: "Br-P,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 041.02 methylbromide ... CH3PCH2 1.15 curve: 041.02 curve_name: methylbromide ... CH3PCH2 curve_x: 1.15 shortname: 041.02_1.15_methylbromide--CH3PCH2 geometry: NCIA_Rep739x5:041.02_115 reference_value: 0.015 group: Halogens tags: "Br-P,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 041.02 methylbromide ... CH3PCH2 1.25 curve: 041.02 curve_name: methylbromide ... CH3PCH2 curve_x: 1.25 shortname: 041.02_1.25_methylbromide--CH3PCH2 geometry: NCIA_Rep739x5:041.02_125 reference_value: -0.248 group: Halogens tags: "Br-P,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 041.03 phosphine ... cyanogen bromide 1.00 curve: 041.03 curve_name: phosphine ... cyanogen bromide curve_x: 1.00 shortname: 041.03_1.00_phosphine--cyanogen_bromide geometry: NCIA_Rep739x5:041.03_100 reference_value: 2.346 group: Halogens tags: "Br-P,scaling1.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 041.03 phosphine ... cyanogen bromide 1.05 curve: 041.03 curve_name: phosphine ... cyanogen bromide curve_x: 1.05 shortname: 041.03_1.05_phosphine--cyanogen_bromide geometry: NCIA_Rep739x5:041.03_105 reference_value: 0.681 group: Halogens tags: "Br-P,scaling1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 041.03 phosphine ... cyanogen bromide 1.10 curve: 041.03 curve_name: phosphine ... cyanogen bromide curve_x: 1.10 shortname: 041.03_1.10_phosphine--cyanogen_bromide geometry: NCIA_Rep739x5:041.03_110 reference_value: -0.236 group: Halogens tags: "Br-P,scaling1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 041.03 phosphine ... cyanogen bromide 1.15 curve: 041.03 curve_name: phosphine ... cyanogen bromide curve_x: 1.15 shortname: 041.03_1.15_phosphine--cyanogen_bromide geometry: NCIA_Rep739x5:041.03_115 reference_value: -0.697 group: Halogens tags: "Br-P,scaling1.15,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 041.03 phosphine ... cyanogen bromide 1.25 curve: 041.03 curve_name: phosphine ... cyanogen bromide curve_x: 1.25 shortname: 041.03_1.25_phosphine--cyanogen_bromide geometry: NCIA_Rep739x5:041.03_125 reference_value: -0.929 group: Halogens tags: "Br-P,scaling1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 041.04 phosphine ... methylbromide 1.00 curve: 041.04 curve_name: phosphine ... methylbromide curve_x: 1.00 shortname: 041.04_1.00_phosphine--methylbromide geometry: NCIA_Rep739x5:041.04_100 reference_value: 2.291 group: Halogens tags: "Br-P,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 041.04 phosphine ... methylbromide 1.05 curve: 041.04 curve_name: phosphine ... methylbromide curve_x: 1.05 shortname: 041.04_1.05_phosphine--methylbromide geometry: NCIA_Rep739x5:041.04_105 reference_value: 1.097 group: Halogens tags: "Br-P,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 041.04 phosphine ... methylbromide 1.10 curve: 041.04 curve_name: phosphine ... methylbromide curve_x: 1.10 shortname: 041.04_1.10_phosphine--methylbromide geometry: NCIA_Rep739x5:041.04_110 reference_value: 0.429 group: Halogens tags: "Br-P,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 041.04 phosphine ... methylbromide 1.15 curve: 041.04 curve_name: phosphine ... methylbromide curve_x: 1.15 shortname: 041.04_1.15_phosphine--methylbromide geometry: NCIA_Rep739x5:041.04_115 reference_value: 0.075 group: Halogens tags: "Br-P,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 041.04 phosphine ... methylbromide 1.25 curve: 041.04 curve_name: phosphine ... methylbromide curve_x: 1.25 shortname: 041.04_1.25_phosphine--methylbromide geometry: NCIA_Rep739x5:041.04_125 reference_value: -0.162 group: Halogens tags: "Br-P,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 041.05 trimethylphosphine ... cyanogen bromide 1.00 curve: 041.05 curve_name: trimethylphosphine ... cyanogen bromide curve_x: 1.00 shortname: 041.05_1.00_trimethylphosphine--cyanogen_bromide geometry: NCIA_Rep739x5:041.05_100 reference_value: 2.524 group: Halogens tags: "Br-P,scaling1.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 041.05 trimethylphosphine ... cyanogen bromide 1.05 curve: 041.05 curve_name: trimethylphosphine ... cyanogen bromide curve_x: 1.05 shortname: 041.05_1.05_trimethylphosphine--cyanogen_bromide geometry: NCIA_Rep739x5:041.05_105 reference_value: 0.470 group: Halogens tags: "Br-P,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 041.05 trimethylphosphine ... cyanogen bromide 1.10 curve: 041.05 curve_name: trimethylphosphine ... cyanogen bromide curve_x: 1.10 shortname: 041.05_1.10_trimethylphosphine--cyanogen_bromide geometry: NCIA_Rep739x5:041.05_110 reference_value: -0.684 group: Halogens tags: "Br-P,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 041.05 trimethylphosphine ... cyanogen bromide 1.15 curve: 041.05 curve_name: trimethylphosphine ... cyanogen bromide curve_x: 1.15 shortname: 041.05_1.15_trimethylphosphine--cyanogen_bromide geometry: NCIA_Rep739x5:041.05_115 reference_value: -1.273 group: Halogens tags: "Br-P,scaling1.15,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 041.05 trimethylphosphine ... cyanogen bromide 1.25 curve: 041.05 curve_name: trimethylphosphine ... cyanogen bromide curve_x: 1.25 shortname: 041.05_1.25_trimethylphosphine--cyanogen_bromide geometry: NCIA_Rep739x5:041.05_125 reference_value: -1.567 group: Halogens tags: "Br-P,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 041.06 trimethylphosphine ... methylbromide 1.00 curve: 041.06 curve_name: trimethylphosphine ... methylbromide curve_x: 1.00 shortname: 041.06_1.00_trimethylphosphine--methylbromide geometry: NCIA_Rep739x5:041.06_100 reference_value: 2.617 group: Halogens tags: "Br-P,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 041.06 trimethylphosphine ... methylbromide 1.05 curve: 041.06 curve_name: trimethylphosphine ... methylbromide curve_x: 1.05 shortname: 041.06_1.05_trimethylphosphine--methylbromide geometry: NCIA_Rep739x5:041.06_105 reference_value: 1.343 group: Halogens tags: "Br-P,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 041.06 trimethylphosphine ... methylbromide 1.10 curve: 041.06 curve_name: trimethylphosphine ... methylbromide curve_x: 1.10 shortname: 041.06_1.10_trimethylphosphine--methylbromide geometry: NCIA_Rep739x5:041.06_110 reference_value: 0.615 group: Halogens tags: "Br-P,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 041.06 trimethylphosphine ... methylbromide 1.15 curve: 041.06 curve_name: trimethylphosphine ... methylbromide curve_x: 1.15 shortname: 041.06_1.15_trimethylphosphine--methylbromide geometry: NCIA_Rep739x5:041.06_115 reference_value: 0.219 group: Halogens tags: "Br-P,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 041.06 trimethylphosphine ... methylbromide 1.25 curve: 041.06 curve_name: trimethylphosphine ... methylbromide curve_x: 1.25 shortname: 041.06_1.25_trimethylphosphine--methylbromide geometry: NCIA_Rep739x5:041.06_125 reference_value: -0.070 group: Halogens tags: "Br-P,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 042.01 hydrogen sulfide ... cyanogen bromide 1.00 curve: 042.01 curve_name: hydrogen sulfide ... cyanogen bromide curve_x: 1.00 shortname: 042.01_1.00_hydrogen_sulfide--cyanogen_bromide geometry: NCIA_Rep739x5:042.01_100 reference_value: 2.063 group: Halogens tags: "Br-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 042.01 hydrogen sulfide ... cyanogen bromide 1.05 curve: 042.01 curve_name: hydrogen sulfide ... cyanogen bromide curve_x: 1.05 shortname: 042.01_1.05_hydrogen_sulfide--cyanogen_bromide geometry: NCIA_Rep739x5:042.01_105 reference_value: 0.495 group: Halogens tags: "Br-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 042.01 hydrogen sulfide ... cyanogen bromide 1.10 curve: 042.01 curve_name: hydrogen sulfide ... cyanogen bromide curve_x: 1.10 shortname: 042.01_1.10_hydrogen_sulfide--cyanogen_bromide geometry: NCIA_Rep739x5:042.01_110 reference_value: -0.337 group: Halogens tags: "Br-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 042.01 hydrogen sulfide ... cyanogen bromide 1.15 curve: 042.01 curve_name: hydrogen sulfide ... cyanogen bromide curve_x: 1.15 shortname: 042.01_1.15_hydrogen_sulfide--cyanogen_bromide geometry: NCIA_Rep739x5:042.01_115 reference_value: -0.734 group: Halogens tags: "Br-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 042.01 hydrogen sulfide ... cyanogen bromide 1.25 curve: 042.01 curve_name: hydrogen sulfide ... cyanogen bromide curve_x: 1.25 shortname: 042.01_1.25_hydrogen_sulfide--cyanogen_bromide geometry: NCIA_Rep739x5:042.01_125 reference_value: -0.897 group: Halogens tags: "Br-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 042.02 methanethiol ... cyanogen bromide 1.00 curve: 042.02 curve_name: methanethiol ... cyanogen bromide curve_x: 1.00 shortname: 042.02_1.00_methanethiol--cyanogen_bromide geometry: NCIA_Rep739x5:042.02_100 reference_value: 2.090 group: Halogens tags: "Br-S,scaling1.00,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 042.02 methanethiol ... cyanogen bromide 1.05 curve: 042.02 curve_name: methanethiol ... cyanogen bromide curve_x: 1.05 shortname: 042.02_1.05_methanethiol--cyanogen_bromide geometry: NCIA_Rep739x5:042.02_105 reference_value: 0.421 group: Halogens tags: "Br-S,scaling1.05,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 042.02 methanethiol ... cyanogen bromide 1.10 curve: 042.02 curve_name: methanethiol ... cyanogen bromide curve_x: 1.10 shortname: 042.02_1.10_methanethiol--cyanogen_bromide geometry: NCIA_Rep739x5:042.02_110 reference_value: -0.468 group: Halogens tags: "Br-S,scaling1.10,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 042.02 methanethiol ... cyanogen bromide 1.15 curve: 042.02 curve_name: methanethiol ... cyanogen bromide curve_x: 1.15 shortname: 042.02_1.15_methanethiol--cyanogen_bromide geometry: NCIA_Rep739x5:042.02_115 reference_value: -0.891 group: Halogens tags: "Br-S,scaling1.15,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 042.02 methanethiol ... cyanogen bromide 1.25 curve: 042.02 curve_name: methanethiol ... cyanogen bromide curve_x: 1.25 shortname: 042.02_1.25_methanethiol--cyanogen_bromide geometry: NCIA_Rep739x5:042.02_125 reference_value: -1.055 group: Halogens tags: "Br-S,scaling1.25,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 042.03 methylbromide ... hydrogen sulfide 1.00 curve: 042.03 curve_name: methylbromide ... hydrogen sulfide curve_x: 1.00 shortname: 042.03_1.00_methylbromide--hydrogen_sulfide geometry: NCIA_Rep739x5:042.03_100 reference_value: 2.122 group: Halogens tags: "Br-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 042.03 methylbromide ... hydrogen sulfide 1.05 curve: 042.03 curve_name: methylbromide ... hydrogen sulfide curve_x: 1.05 shortname: 042.03_1.05_methylbromide--hydrogen_sulfide geometry: NCIA_Rep739x5:042.03_105 reference_value: 0.856 group: Halogens tags: "Br-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 042.03 methylbromide ... hydrogen sulfide 1.10 curve: 042.03 curve_name: methylbromide ... hydrogen sulfide curve_x: 1.10 shortname: 042.03_1.10_methylbromide--hydrogen_sulfide geometry: NCIA_Rep739x5:042.03_110 reference_value: 0.176 group: Halogens tags: "Br-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 042.03 methylbromide ... hydrogen sulfide 1.15 curve: 042.03 curve_name: methylbromide ... hydrogen sulfide curve_x: 1.15 shortname: 042.03_1.15_methylbromide--hydrogen_sulfide geometry: NCIA_Rep739x5:042.03_115 reference_value: -0.159 group: Halogens tags: "Br-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 042.03 methylbromide ... hydrogen sulfide 1.25 curve: 042.03 curve_name: methylbromide ... hydrogen sulfide curve_x: 1.25 shortname: 042.03_1.25_methylbromide--hydrogen_sulfide geometry: NCIA_Rep739x5:042.03_125 reference_value: -0.337 group: Halogens tags: "Br-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 042.04 methylbromide ... methanethiol 1.00 curve: 042.04 curve_name: methylbromide ... methanethiol curve_x: 1.00 shortname: 042.04_1.00_methylbromide--methanethiol geometry: NCIA_Rep739x5:042.04_100 reference_value: 2.128 group: Halogens tags: "Br-S,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 042.04 methylbromide ... methanethiol 1.05 curve: 042.04 curve_name: methylbromide ... methanethiol curve_x: 1.05 shortname: 042.04_1.05_methylbromide--methanethiol geometry: NCIA_Rep739x5:042.04_105 reference_value: 0.850 group: Halogens tags: "Br-S,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 042.04 methylbromide ... methanethiol 1.10 curve: 042.04 curve_name: methylbromide ... methanethiol curve_x: 1.10 shortname: 042.04_1.10_methylbromide--methanethiol geometry: NCIA_Rep739x5:042.04_110 reference_value: 0.161 group: Halogens tags: "Br-S,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 042.04 methylbromide ... methanethiol 1.15 curve: 042.04 curve_name: methylbromide ... methanethiol curve_x: 1.15 shortname: 042.04_1.15_methylbromide--methanethiol geometry: NCIA_Rep739x5:042.04_115 reference_value: -0.182 group: Halogens tags: "Br-S,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 042.04 methylbromide ... methanethiol 1.25 curve: 042.04 curve_name: methylbromide ... methanethiol curve_x: 1.25 shortname: 042.04_1.25_methylbromide--methanethiol geometry: NCIA_Rep739x5:042.04_125 reference_value: -0.366 group: Halogens tags: "Br-S,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 042.05 thioacetone ... cyanogen bromide 1.00 curve: 042.05 curve_name: thioacetone ... cyanogen bromide curve_x: 1.00 shortname: 042.05_1.00_thioacetone--cyanogen_bromide geometry: NCIA_Rep739x5:042.05_100 reference_value: 1.821 group: Halogens tags: "Br-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 042.05 thioacetone ... cyanogen bromide 1.05 curve: 042.05 curve_name: thioacetone ... cyanogen bromide curve_x: 1.05 shortname: 042.05_1.05_thioacetone--cyanogen_bromide geometry: NCIA_Rep739x5:042.05_105 reference_value: 0.102 group: Halogens tags: "Br-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 042.05 thioacetone ... cyanogen bromide 1.10 curve: 042.05 curve_name: thioacetone ... cyanogen bromide curve_x: 1.10 shortname: 042.05_1.10_thioacetone--cyanogen_bromide geometry: NCIA_Rep739x5:042.05_110 reference_value: -0.805 group: Halogens tags: "Br-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 042.05 thioacetone ... cyanogen bromide 1.15 curve: 042.05 curve_name: thioacetone ... cyanogen bromide curve_x: 1.15 shortname: 042.05_1.15_thioacetone--cyanogen_bromide geometry: NCIA_Rep739x5:042.05_115 reference_value: -1.225 group: Halogens tags: "Br-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 042.05 thioacetone ... cyanogen bromide 1.25 curve: 042.05 curve_name: thioacetone ... cyanogen bromide curve_x: 1.25 shortname: 042.05_1.25_thioacetone--cyanogen_bromide geometry: NCIA_Rep739x5:042.05_125 reference_value: -1.353 group: Halogens tags: "Br-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 042.06 thioacetone ... methylbromide 1.00 curve: 042.06 curve_name: thioacetone ... methylbromide curve_x: 1.00 shortname: 042.06_1.00_thioacetone--methylbromide geometry: NCIA_Rep739x5:042.06_100 reference_value: 1.904 group: Halogens tags: "Br-S,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 042.06 thioacetone ... methylbromide 1.05 curve: 042.06 curve_name: thioacetone ... methylbromide curve_x: 1.05 shortname: 042.06_1.05_thioacetone--methylbromide geometry: NCIA_Rep739x5:042.06_105 reference_value: 0.460 group: Halogens tags: "Br-S,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 042.06 thioacetone ... methylbromide 1.10 curve: 042.06 curve_name: thioacetone ... methylbromide curve_x: 1.10 shortname: 042.06_1.10_thioacetone--methylbromide geometry: NCIA_Rep739x5:042.06_110 reference_value: -0.300 group: Halogens tags: "Br-S,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 042.06 thioacetone ... methylbromide 1.15 curve: 042.06 curve_name: thioacetone ... methylbromide curve_x: 1.15 shortname: 042.06_1.15_thioacetone--methylbromide geometry: NCIA_Rep739x5:042.06_115 reference_value: -0.652 group: Halogens tags: "Br-S,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 042.06 thioacetone ... methylbromide 1.25 curve: 042.06 curve_name: thioacetone ... methylbromide curve_x: 1.25 shortname: 042.06_1.25_thioacetone--methylbromide geometry: NCIA_Rep739x5:042.06_125 reference_value: -0.765 group: Halogens tags: "Br-S,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 042.07 thiophene ... cyanogen bromide 1.00 curve: 042.07 curve_name: thiophene ... cyanogen bromide curve_x: 1.00 shortname: 042.07_1.00_thiophene--cyanogen_bromide geometry: NCIA_Rep739x5:042.07_100 reference_value: 2.117 group: Halogens tags: "Br-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 042.07 thiophene ... cyanogen bromide 1.05 curve: 042.07 curve_name: thiophene ... cyanogen bromide curve_x: 1.05 shortname: 042.07_1.05_thiophene--cyanogen_bromide geometry: NCIA_Rep739x5:042.07_105 reference_value: 0.492 group: Halogens tags: "Br-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 042.07 thiophene ... cyanogen bromide 1.10 curve: 042.07 curve_name: thiophene ... cyanogen bromide curve_x: 1.10 shortname: 042.07_1.10_thiophene--cyanogen_bromide geometry: NCIA_Rep739x5:042.07_110 reference_value: -0.371 group: Halogens tags: "Br-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 042.07 thiophene ... cyanogen bromide 1.15 curve: 042.07 curve_name: thiophene ... cyanogen bromide curve_x: 1.15 shortname: 042.07_1.15_thiophene--cyanogen_bromide geometry: NCIA_Rep739x5:042.07_115 reference_value: -0.781 group: Halogens tags: "Br-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 042.07 thiophene ... cyanogen bromide 1.25 curve: 042.07 curve_name: thiophene ... cyanogen bromide curve_x: 1.25 shortname: 042.07_1.25_thiophene--cyanogen_bromide geometry: NCIA_Rep739x5:042.07_125 reference_value: -0.943 group: Halogens tags: "Br-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 042.08 thiophene ... methylbromide 1.00 curve: 042.08 curve_name: thiophene ... methylbromide curve_x: 1.00 shortname: 042.08_1.00_thiophene--methylbromide geometry: NCIA_Rep739x5:042.08_100 reference_value: 2.104 group: Halogens tags: "Br-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 042.08 thiophene ... methylbromide 1.05 curve: 042.08 curve_name: thiophene ... methylbromide curve_x: 1.05 shortname: 042.08_1.05_thiophene--methylbromide geometry: NCIA_Rep739x5:042.08_105 reference_value: 0.666 group: Halogens tags: "Br-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 042.08 thiophene ... methylbromide 1.10 curve: 042.08 curve_name: thiophene ... methylbromide curve_x: 1.10 shortname: 042.08_1.10_thiophene--methylbromide geometry: NCIA_Rep739x5:042.08_110 reference_value: -0.105 group: Halogens tags: "Br-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 042.08 thiophene ... methylbromide 1.15 curve: 042.08 curve_name: thiophene ... methylbromide curve_x: 1.15 shortname: 042.08_1.15_thiophene--methylbromide geometry: NCIA_Rep739x5:042.08_115 reference_value: -0.480 group: Halogens tags: "Br-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 042.08 thiophene ... methylbromide 1.25 curve: 042.08 curve_name: thiophene ... methylbromide curve_x: 1.25 shortname: 042.08_1.25_thiophene--methylbromide geometry: NCIA_Rep739x5:042.08_125 reference_value: -0.652 group: Halogens tags: "Br-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 043.01 cyanogen fluoride ... cyanogen bromide 1.00 curve: 043.01 curve_name: cyanogen fluoride ... cyanogen bromide curve_x: 1.00 shortname: 043.01_1.00_cyanogen_fluoride--cyanogen_bromide geometry: NCIA_Rep739x5:043.01_100 reference_value: 1.851 group: Halogens tags: "Br-F,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 043.01 cyanogen fluoride ... cyanogen bromide 1.05 curve: 043.01 curve_name: cyanogen fluoride ... cyanogen bromide curve_x: 1.05 shortname: 043.01_1.05_cyanogen_fluoride--cyanogen_bromide geometry: NCIA_Rep739x5:043.01_105 reference_value: 0.449 group: Halogens tags: "Br-F,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 043.01 cyanogen fluoride ... cyanogen bromide 1.10 curve: 043.01 curve_name: cyanogen fluoride ... cyanogen bromide curve_x: 1.10 shortname: 043.01_1.10_cyanogen_fluoride--cyanogen_bromide geometry: NCIA_Rep739x5:043.01_110 reference_value: -0.298 group: Halogens tags: "Br-F,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 043.01 cyanogen fluoride ... cyanogen bromide 1.15 curve: 043.01 curve_name: cyanogen fluoride ... cyanogen bromide curve_x: 1.15 shortname: 043.01_1.15_cyanogen_fluoride--cyanogen_bromide geometry: NCIA_Rep739x5:043.01_115 reference_value: -0.658 group: Halogens tags: "Br-F,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 043.01 cyanogen fluoride ... cyanogen bromide 1.25 curve: 043.01 curve_name: cyanogen fluoride ... cyanogen bromide curve_x: 1.25 shortname: 043.01_1.25_cyanogen_fluoride--cyanogen_bromide geometry: NCIA_Rep739x5:043.01_125 reference_value: -0.817 group: Halogens tags: "Br-F,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 043.02 methylbromide ... cyanogen fluoride 1.00 curve: 043.02 curve_name: methylbromide ... cyanogen fluoride curve_x: 1.00 shortname: 043.02_1.00_methylbromide--cyanogen_fluoride geometry: NCIA_Rep739x5:043.02_100 reference_value: 1.723 group: Halogens tags: "Br-F,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 043.02 methylbromide ... cyanogen fluoride 1.05 curve: 043.02 curve_name: methylbromide ... cyanogen fluoride curve_x: 1.05 shortname: 043.02_1.05_methylbromide--cyanogen_fluoride geometry: NCIA_Rep739x5:043.02_105 reference_value: 0.039 group: Halogens tags: "Br-F,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 043.02 methylbromide ... cyanogen fluoride 1.10 curve: 043.02 curve_name: methylbromide ... cyanogen fluoride curve_x: 1.10 shortname: 043.02_1.10_methylbromide--cyanogen_fluoride geometry: NCIA_Rep739x5:043.02_110 reference_value: -0.851 group: Halogens tags: "Br-F,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 043.02 methylbromide ... cyanogen fluoride 1.15 curve: 043.02 curve_name: methylbromide ... cyanogen fluoride curve_x: 1.15 shortname: 043.02_1.15_methylbromide--cyanogen_fluoride geometry: NCIA_Rep739x5:043.02_115 reference_value: -1.265 group: Halogens tags: "Br-F,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 043.02 methylbromide ... cyanogen fluoride 1.25 curve: 043.02 curve_name: methylbromide ... cyanogen fluoride curve_x: 1.25 shortname: 043.02_1.25_methylbromide--cyanogen_fluoride geometry: NCIA_Rep739x5:043.02_125 reference_value: -1.379 group: Halogens tags: "Br-F,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 043.03 methylfluoride ... cyanogen bromide 1.00 curve: 043.03 curve_name: methylfluoride ... cyanogen bromide curve_x: 1.00 shortname: 043.03_1.00_methylfluoride--cyanogen_bromide geometry: NCIA_Rep739x5:043.03_100 reference_value: 1.780 group: Halogens tags: "Br-F,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 043.03 methylfluoride ... cyanogen bromide 1.05 curve: 043.03 curve_name: methylfluoride ... cyanogen bromide curve_x: 1.05 shortname: 043.03_1.05_methylfluoride--cyanogen_bromide geometry: NCIA_Rep739x5:043.03_105 reference_value: 0.621 group: Halogens tags: "Br-F,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 043.03 methylfluoride ... cyanogen bromide 1.10 curve: 043.03 curve_name: methylfluoride ... cyanogen bromide curve_x: 1.10 shortname: 043.03_1.10_methylfluoride--cyanogen_bromide geometry: NCIA_Rep739x5:043.03_110 reference_value: 0.003 group: Halogens tags: "Br-F,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 043.03 methylfluoride ... cyanogen bromide 1.15 curve: 043.03 curve_name: methylfluoride ... cyanogen bromide curve_x: 1.15 shortname: 043.03_1.15_methylfluoride--cyanogen_bromide geometry: NCIA_Rep739x5:043.03_115 reference_value: -0.294 group: Halogens tags: "Br-F,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 043.03 methylfluoride ... cyanogen bromide 1.25 curve: 043.03 curve_name: methylfluoride ... cyanogen bromide curve_x: 1.25 shortname: 043.03_1.25_methylfluoride--cyanogen_bromide geometry: NCIA_Rep739x5:043.03_125 reference_value: -0.416 group: Halogens tags: "Br-F,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 043.04 methylfluoride ... methylbromide 1.00 curve: 043.04 curve_name: methylfluoride ... methylbromide curve_x: 1.00 shortname: 043.04_1.00_methylfluoride--methylbromide geometry: NCIA_Rep739x5:043.04_100 reference_value: 1.602 group: Halogens tags: "Br-F,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 043.04 methylfluoride ... methylbromide 1.05 curve: 043.04 curve_name: methylfluoride ... methylbromide curve_x: 1.05 shortname: 043.04_1.05_methylfluoride--methylbromide geometry: NCIA_Rep739x5:043.04_105 reference_value: 0.256 group: Halogens tags: "Br-F,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 043.04 methylfluoride ... methylbromide 1.10 curve: 043.04 curve_name: methylfluoride ... methylbromide curve_x: 1.10 shortname: 043.04_1.10_methylfluoride--methylbromide geometry: NCIA_Rep739x5:043.04_110 reference_value: -0.495 group: Halogens tags: "Br-F,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 043.04 methylfluoride ... methylbromide 1.15 curve: 043.04 curve_name: methylfluoride ... methylbromide curve_x: 1.15 shortname: 043.04_1.15_methylfluoride--methylbromide geometry: NCIA_Rep739x5:043.04_115 reference_value: -0.881 group: Halogens tags: "Br-F,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 043.04 methylfluoride ... methylbromide 1.25 curve: 043.04 curve_name: methylfluoride ... methylbromide curve_x: 1.25 shortname: 043.04_1.25_methylfluoride--methylbromide geometry: NCIA_Rep739x5:043.04_125 reference_value: -1.087 group: Halogens tags: "Br-F,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 044.01 cyanogen chloride ... cyanogen bromide 1.00 curve: 044.01 curve_name: cyanogen chloride ... cyanogen bromide curve_x: 1.00 shortname: 044.01_1.00_cyanogen_chloride--cyanogen_bromide geometry: NCIA_Rep739x5:044.01_100 reference_value: 2.135 group: Halogens tags: "Br-Cl,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 044.01 cyanogen chloride ... cyanogen bromide 1.05 curve: 044.01 curve_name: cyanogen chloride ... cyanogen bromide curve_x: 1.05 shortname: 044.01_1.05_cyanogen_chloride--cyanogen_bromide geometry: NCIA_Rep739x5:044.01_105 reference_value: 0.456 group: Halogens tags: "Br-Cl,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 044.01 cyanogen chloride ... cyanogen bromide 1.10 curve: 044.01 curve_name: cyanogen chloride ... cyanogen bromide curve_x: 1.10 shortname: 044.01_1.10_cyanogen_chloride--cyanogen_bromide geometry: NCIA_Rep739x5:044.01_110 reference_value: -0.428 group: Halogens tags: "Br-Cl,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 044.01 cyanogen chloride ... cyanogen bromide 1.15 curve: 044.01 curve_name: cyanogen chloride ... cyanogen bromide curve_x: 1.15 shortname: 044.01_1.15_cyanogen_chloride--cyanogen_bromide geometry: NCIA_Rep739x5:044.01_115 reference_value: -0.848 group: Halogens tags: "Br-Cl,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 044.01 cyanogen chloride ... cyanogen bromide 1.25 curve: 044.01 curve_name: cyanogen chloride ... cyanogen bromide curve_x: 1.25 shortname: 044.01_1.25_cyanogen_chloride--cyanogen_bromide geometry: NCIA_Rep739x5:044.01_125 reference_value: -1.019 group: Halogens tags: "Br-Cl,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 044.02 methylbromide ... cyanogen chloride 1.00 curve: 044.02 curve_name: methylbromide ... cyanogen chloride curve_x: 1.00 shortname: 044.02_1.00_methylbromide--cyanogen_chloride geometry: NCIA_Rep739x5:044.02_100 reference_value: 1.913 group: Halogens tags: "Br-Cl,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 044.02 methylbromide ... cyanogen chloride 1.05 curve: 044.02 curve_name: methylbromide ... cyanogen chloride curve_x: 1.05 shortname: 044.02_1.05_methylbromide--cyanogen_chloride geometry: NCIA_Rep739x5:044.02_105 reference_value: 0.374 group: Halogens tags: "Br-Cl,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 044.02 methylbromide ... cyanogen chloride 1.10 curve: 044.02 curve_name: methylbromide ... cyanogen chloride curve_x: 1.10 shortname: 044.02_1.10_methylbromide--cyanogen_chloride geometry: NCIA_Rep739x5:044.02_110 reference_value: -0.418 group: Halogens tags: "Br-Cl,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 044.02 methylbromide ... cyanogen chloride 1.15 curve: 044.02 curve_name: methylbromide ... cyanogen chloride curve_x: 1.15 shortname: 044.02_1.15_methylbromide--cyanogen_chloride geometry: NCIA_Rep739x5:044.02_115 reference_value: -0.774 group: Halogens tags: "Br-Cl,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 044.02 methylbromide ... cyanogen chloride 1.25 curve: 044.02 curve_name: methylbromide ... cyanogen chloride curve_x: 1.25 shortname: 044.02_1.25_methylbromide--cyanogen_chloride geometry: NCIA_Rep739x5:044.02_125 reference_value: -0.865 group: Halogens tags: "Br-Cl,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 044.03 methylchloride ... cyanogen bromide 1.00 curve: 044.03 curve_name: methylchloride ... cyanogen bromide curve_x: 1.00 shortname: 044.03_1.00_methylchloride--cyanogen_bromide geometry: NCIA_Rep739x5:044.03_100 reference_value: 2.005 group: Halogens tags: "Br-Cl,scaling1.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 044.03 methylchloride ... cyanogen bromide 1.05 curve: 044.03 curve_name: methylchloride ... cyanogen bromide curve_x: 1.05 shortname: 044.03_1.05_methylchloride--cyanogen_bromide geometry: NCIA_Rep739x5:044.03_105 reference_value: 0.529 group: Halogens tags: "Br-Cl,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 044.03 methylchloride ... cyanogen bromide 1.10 curve: 044.03 curve_name: methylchloride ... cyanogen bromide curve_x: 1.10 shortname: 044.03_1.10_methylchloride--cyanogen_bromide geometry: NCIA_Rep739x5:044.03_110 reference_value: -0.234 group: Halogens tags: "Br-Cl,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 044.03 methylchloride ... cyanogen bromide 1.15 curve: 044.03 curve_name: methylchloride ... cyanogen bromide curve_x: 1.15 shortname: 044.03_1.15_methylchloride--cyanogen_bromide geometry: NCIA_Rep739x5:044.03_115 reference_value: -0.579 group: Halogens tags: "Br-Cl,scaling1.15,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 044.03 methylchloride ... cyanogen bromide 1.25 curve: 044.03 curve_name: methylchloride ... cyanogen bromide curve_x: 1.25 shortname: 044.03_1.25_methylchloride--cyanogen_bromide geometry: NCIA_Rep739x5:044.03_125 reference_value: -0.676 group: Halogens tags: "Br-Cl,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 044.04 methylchloride ... methylbromide 1.00 curve: 044.04 curve_name: methylchloride ... methylbromide curve_x: 1.00 shortname: 044.04_1.00_methylchloride--methylbromide geometry: NCIA_Rep739x5:044.04_100 reference_value: 1.821 group: Halogens tags: "Br-Cl,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 044.04 methylchloride ... methylbromide 1.05 curve: 044.04 curve_name: methylchloride ... methylbromide curve_x: 1.05 shortname: 044.04_1.05_methylchloride--methylbromide geometry: NCIA_Rep739x5:044.04_105 reference_value: 0.364 group: Halogens tags: "Br-Cl,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 044.04 methylchloride ... methylbromide 1.10 curve: 044.04 curve_name: methylchloride ... methylbromide curve_x: 1.10 shortname: 044.04_1.10_methylchloride--methylbromide geometry: NCIA_Rep739x5:044.04_110 reference_value: -0.411 group: Halogens tags: "Br-Cl,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 044.04 methylchloride ... methylbromide 1.15 curve: 044.04 curve_name: methylchloride ... methylbromide curve_x: 1.15 shortname: 044.04_1.15_methylchloride--methylbromide geometry: NCIA_Rep739x5:044.04_115 reference_value: -0.783 group: Halogens tags: "Br-Cl,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 044.04 methylchloride ... methylbromide 1.25 curve: 044.04 curve_name: methylchloride ... methylbromide curve_x: 1.25 shortname: 044.04_1.25_methylchloride--methylbromide geometry: NCIA_Rep739x5:044.04_125 reference_value: -0.942 group: Halogens tags: "Br-Cl,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 045.01 cyanogen bromide ... cyanogen bromide 1.00 curve: 045.01 curve_name: cyanogen bromide ... cyanogen bromide curve_x: 1.00 shortname: 045.01_1.00_cyanogen_bromide--cyanogen_bromide geometry: NCIA_Rep739x5:045.01_100 reference_value: 1.995 group: Halogens tags: "Br-Br,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 045.01 cyanogen bromide ... cyanogen bromide 1.05 curve: 045.01 curve_name: cyanogen bromide ... cyanogen bromide curve_x: 1.05 shortname: 045.01_1.05_cyanogen_bromide--cyanogen_bromide geometry: NCIA_Rep739x5:045.01_105 reference_value: 0.315 group: Halogens tags: "Br-Br,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 045.01 cyanogen bromide ... cyanogen bromide 1.10 curve: 045.01 curve_name: cyanogen bromide ... cyanogen bromide curve_x: 1.10 shortname: 045.01_1.10_cyanogen_bromide--cyanogen_bromide geometry: NCIA_Rep739x5:045.01_110 reference_value: -0.560 group: Halogens tags: "Br-Br,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 045.01 cyanogen bromide ... cyanogen bromide 1.15 curve: 045.01 curve_name: cyanogen bromide ... cyanogen bromide curve_x: 1.15 shortname: 045.01_1.15_cyanogen_bromide--cyanogen_bromide geometry: NCIA_Rep739x5:045.01_115 reference_value: -0.967 group: Halogens tags: "Br-Br,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 045.01 cyanogen bromide ... cyanogen bromide 1.25 curve: 045.01 curve_name: cyanogen bromide ... cyanogen bromide curve_x: 1.25 shortname: 045.01_1.25_cyanogen_bromide--cyanogen_bromide geometry: NCIA_Rep739x5:045.01_125 reference_value: -1.112 group: Halogens tags: "Br-Br,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 045.02 methylbromide ... cyanogen bromide 1.00 curve: 045.02 curve_name: methylbromide ... cyanogen bromide curve_x: 1.00 shortname: 045.02_1.00_methylbromide--cyanogen_bromide geometry: NCIA_Rep739x5:045.02_100 reference_value: 1.866 group: Halogens tags: "Br-Br,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 045.02 methylbromide ... cyanogen bromide 1.05 curve: 045.02 curve_name: methylbromide ... cyanogen bromide curve_x: 1.05 shortname: 045.02_1.05_methylbromide--cyanogen_bromide geometry: NCIA_Rep739x5:045.02_105 reference_value: 0.399 group: Halogens tags: "Br-Br,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 045.02 methylbromide ... cyanogen bromide 1.10 curve: 045.02 curve_name: methylbromide ... cyanogen bromide curve_x: 1.10 shortname: 045.02_1.10_methylbromide--cyanogen_bromide geometry: NCIA_Rep739x5:045.02_110 reference_value: -0.351 group: Halogens tags: "Br-Br,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 045.02 methylbromide ... cyanogen bromide 1.15 curve: 045.02 curve_name: methylbromide ... cyanogen bromide curve_x: 1.15 shortname: 045.02_1.15_methylbromide--cyanogen_bromide geometry: NCIA_Rep739x5:045.02_115 reference_value: -0.681 group: Halogens tags: "Br-Br,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 045.02 methylbromide ... cyanogen bromide 1.25 curve: 045.02 curve_name: methylbromide ... cyanogen bromide curve_x: 1.25 shortname: 045.02_1.25_methylbromide--cyanogen_bromide geometry: NCIA_Rep739x5:045.02_125 reference_value: -0.755 group: Halogens tags: "Br-Br,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 045.03 methylbromide ... methylbromide 1.00 curve: 045.03 curve_name: methylbromide ... methylbromide curve_x: 1.00 shortname: 045.03_1.00_methylbromide--methylbromide geometry: NCIA_Rep739x5:045.03_100 reference_value: 1.790 group: Halogens tags: "Br-Br,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 045.03 methylbromide ... methylbromide 1.05 curve: 045.03 curve_name: methylbromide ... methylbromide curve_x: 1.05 shortname: 045.03_1.05_methylbromide--methylbromide geometry: NCIA_Rep739x5:045.03_105 reference_value: 0.373 group: Halogens tags: "Br-Br,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 045.03 methylbromide ... methylbromide 1.10 curve: 045.03 curve_name: methylbromide ... methylbromide curve_x: 1.10 shortname: 045.03_1.10_methylbromide--methylbromide geometry: NCIA_Rep739x5:045.03_110 reference_value: -0.372 group: Halogens tags: "Br-Br,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 045.03 methylbromide ... methylbromide 1.15 curve: 045.03 curve_name: methylbromide ... methylbromide curve_x: 1.15 shortname: 045.03_1.15_methylbromide--methylbromide geometry: NCIA_Rep739x5:045.03_115 reference_value: -0.724 group: Halogens tags: "Br-Br,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 045.03 methylbromide ... methylbromide 1.25 curve: 045.03 curve_name: methylbromide ... methylbromide curve_x: 1.25 shortname: 045.03_1.25_methylbromide--methylbromide geometry: NCIA_Rep739x5:045.03_125 reference_value: -0.865 group: Halogens tags: "Br-Br,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 046.01 cyanogen iodide ... borane(H) 1.00 curve: 046.01 curve_name: cyanogen iodide ... borane(H) curve_x: 1.00 shortname: 046.01_1.00_cyanogen_iodide--borane_H geometry: NCIA_Rep739x5:046.01_100 reference_value: 2.526 group: Halogens tags: "I-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 046.01 cyanogen iodide ... borane(H) 1.05 curve: 046.01 curve_name: cyanogen iodide ... borane(H) curve_x: 1.05 shortname: 046.01_1.05_cyanogen_iodide--borane_H geometry: NCIA_Rep739x5:046.01_105 reference_value: 1.294 group: Halogens tags: "I-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 046.01 cyanogen iodide ... borane(H) 1.10 curve: 046.01 curve_name: cyanogen iodide ... borane(H) curve_x: 1.10 shortname: 046.01_1.10_cyanogen_iodide--borane_H geometry: NCIA_Rep739x5:046.01_110 reference_value: 0.519 group: Halogens tags: "I-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 046.01 cyanogen iodide ... borane(H) 1.15 curve: 046.01 curve_name: cyanogen iodide ... borane(H) curve_x: 1.15 shortname: 046.01_1.15_cyanogen_iodide--borane_H geometry: NCIA_Rep739x5:046.01_115 reference_value: 0.049 group: Halogens tags: "I-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 046.01 cyanogen iodide ... borane(H) 1.25 curve: 046.01 curve_name: cyanogen iodide ... borane(H) curve_x: 1.25 shortname: 046.01_1.25_cyanogen_iodide--borane_H geometry: NCIA_Rep739x5:046.01_125 reference_value: -0.361 group: Halogens tags: "I-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 046.02 dihydrogen ... cyanogen iodide 1.00 curve: 046.02 curve_name: dihydrogen ... cyanogen iodide curve_x: 1.00 shortname: 046.02_1.00_dihydrogen--cyanogen_iodide geometry: NCIA_Rep739x5:046.02_100 reference_value: 2.589 group: Halogens tags: "I-H,scaling1.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 046.02 dihydrogen ... cyanogen iodide 1.05 curve: 046.02 curve_name: dihydrogen ... cyanogen iodide curve_x: 1.05 shortname: 046.02_1.05_dihydrogen--cyanogen_iodide geometry: NCIA_Rep739x5:046.02_105 reference_value: 1.470 group: Halogens tags: "I-H,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 046.02 dihydrogen ... cyanogen iodide 1.10 curve: 046.02 curve_name: dihydrogen ... cyanogen iodide curve_x: 1.10 shortname: 046.02_1.10_dihydrogen--cyanogen_iodide geometry: NCIA_Rep739x5:046.02_110 reference_value: 0.757 group: Halogens tags: "I-H,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 046.02 dihydrogen ... cyanogen iodide 1.15 curve: 046.02 curve_name: dihydrogen ... cyanogen iodide curve_x: 1.15 shortname: 046.02_1.15_dihydrogen--cyanogen_iodide geometry: NCIA_Rep739x5:046.02_115 reference_value: 0.318 group: Halogens tags: "I-H,scaling1.15,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 046.02 dihydrogen ... cyanogen iodide 1.25 curve: 046.02 curve_name: dihydrogen ... cyanogen iodide curve_x: 1.25 shortname: 046.02_1.25_dihydrogen--cyanogen_iodide geometry: NCIA_Rep739x5:046.02_125 reference_value: -0.088 group: Halogens tags: "I-H,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 046.03 ethyne(H) ... cyanogen iodide 1.00 curve: 046.03 curve_name: ethyne(H) ... cyanogen iodide curve_x: 1.00 shortname: 046.03_1.00_ethyne_H--cyanogen_iodide geometry: NCIA_Rep739x5:046.03_100 reference_value: 2.835 group: Halogens tags: "I-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 046.03 ethyne(H) ... cyanogen iodide 1.05 curve: 046.03 curve_name: ethyne(H) ... cyanogen iodide curve_x: 1.05 shortname: 046.03_1.05_ethyne_H--cyanogen_iodide geometry: NCIA_Rep739x5:046.03_105 reference_value: 1.545 group: Halogens tags: "I-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 046.03 ethyne(H) ... cyanogen iodide 1.10 curve: 046.03 curve_name: ethyne(H) ... cyanogen iodide curve_x: 1.10 shortname: 046.03_1.10_ethyne_H--cyanogen_iodide geometry: NCIA_Rep739x5:046.03_110 reference_value: 0.741 group: Halogens tags: "I-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 046.03 ethyne(H) ... cyanogen iodide 1.15 curve: 046.03 curve_name: ethyne(H) ... cyanogen iodide curve_x: 1.15 shortname: 046.03_1.15_ethyne_H--cyanogen_iodide geometry: NCIA_Rep739x5:046.03_115 reference_value: 0.257 group: Halogens tags: "I-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 046.03 ethyne(H) ... cyanogen iodide 1.25 curve: 046.03 curve_name: ethyne(H) ... cyanogen iodide curve_x: 1.25 shortname: 046.03_1.25_ethyne_H--cyanogen_iodide geometry: NCIA_Rep739x5:046.03_125 reference_value: -0.161 group: Halogens tags: "I-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 046.04 hydrogen fluoride ... cyanogen iodide 1.00 curve: 046.04 curve_name: hydrogen fluoride ... cyanogen iodide curve_x: 1.00 shortname: 046.04_1.00_hydrogen_fluoride--cyanogen_iodide geometry: NCIA_Rep739x5:046.04_100 reference_value: 3.566 group: Halogens tags: "I-H,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 046.04 hydrogen fluoride ... cyanogen iodide 1.05 curve: 046.04 curve_name: hydrogen fluoride ... cyanogen iodide curve_x: 1.05 shortname: 046.04_1.05_hydrogen_fluoride--cyanogen_iodide geometry: NCIA_Rep739x5:046.04_105 reference_value: 1.916 group: Halogens tags: "I-H,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 046.04 hydrogen fluoride ... cyanogen iodide 1.10 curve: 046.04 curve_name: hydrogen fluoride ... cyanogen iodide curve_x: 1.10 shortname: 046.04_1.10_hydrogen_fluoride--cyanogen_iodide geometry: NCIA_Rep739x5:046.04_110 reference_value: 0.898 group: Halogens tags: "I-H,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 046.04 hydrogen fluoride ... cyanogen iodide 1.15 curve: 046.04 curve_name: hydrogen fluoride ... cyanogen iodide curve_x: 1.15 shortname: 046.04_1.15_hydrogen_fluoride--cyanogen_iodide geometry: NCIA_Rep739x5:046.04_115 reference_value: 0.298 group: Halogens tags: "I-H,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 046.04 hydrogen fluoride ... cyanogen iodide 1.25 curve: 046.04 curve_name: hydrogen fluoride ... cyanogen iodide curve_x: 1.25 shortname: 046.04_1.25_hydrogen_fluoride--cyanogen_iodide geometry: NCIA_Rep739x5:046.04_125 reference_value: -0.186 group: Halogens tags: "I-H,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 046.05 methane(H) ... cyanogen iodide 1.00 curve: 046.05 curve_name: methane(H) ... cyanogen iodide curve_x: 1.00 shortname: 046.05_1.00_methane_H--cyanogen_iodide geometry: NCIA_Rep739x5:046.05_100 reference_value: 2.673 group: Halogens tags: "I-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 046.05 methane(H) ... cyanogen iodide 1.05 curve: 046.05 curve_name: methane(H) ... cyanogen iodide curve_x: 1.05 shortname: 046.05_1.05_methane_H--cyanogen_iodide geometry: NCIA_Rep739x5:046.05_105 reference_value: 1.382 group: Halogens tags: "I-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 046.05 methane(H) ... cyanogen iodide 1.10 curve: 046.05 curve_name: methane(H) ... cyanogen iodide curve_x: 1.10 shortname: 046.05_1.10_methane_H--cyanogen_iodide geometry: NCIA_Rep739x5:046.05_110 reference_value: 0.569 group: Halogens tags: "I-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 046.05 methane(H) ... cyanogen iodide 1.15 curve: 046.05 curve_name: methane(H) ... cyanogen iodide curve_x: 1.15 shortname: 046.05_1.15_methane_H--cyanogen_iodide geometry: NCIA_Rep739x5:046.05_115 reference_value: 0.076 group: Halogens tags: "I-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 046.05 methane(H) ... cyanogen iodide 1.25 curve: 046.05 curve_name: methane(H) ... cyanogen iodide curve_x: 1.25 shortname: 046.05_1.25_methane_H--cyanogen_iodide geometry: NCIA_Rep739x5:046.05_125 reference_value: -0.356 group: Halogens tags: "I-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 046.06 methyliodide ... borane(H) 1.00 curve: 046.06 curve_name: methyliodide ... borane(H) curve_x: 1.00 shortname: 046.06_1.00_methyliodide--borane_H geometry: NCIA_Rep739x5:046.06_100 reference_value: 2.492 group: Halogens tags: "I-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 046.06 methyliodide ... borane(H) 1.05 curve: 046.06 curve_name: methyliodide ... borane(H) curve_x: 1.05 shortname: 046.06_1.05_methyliodide--borane_H geometry: NCIA_Rep739x5:046.06_105 reference_value: 1.337 group: Halogens tags: "I-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 046.06 methyliodide ... borane(H) 1.10 curve: 046.06 curve_name: methyliodide ... borane(H) curve_x: 1.10 shortname: 046.06_1.10_methyliodide--borane_H geometry: NCIA_Rep739x5:046.06_110 reference_value: 0.605 group: Halogens tags: "I-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 046.06 methyliodide ... borane(H) 1.15 curve: 046.06 curve_name: methyliodide ... borane(H) curve_x: 1.15 shortname: 046.06_1.15_methyliodide--borane_H geometry: NCIA_Rep739x5:046.06_115 reference_value: 0.156 group: Halogens tags: "I-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 046.06 methyliodide ... borane(H) 1.25 curve: 046.06 curve_name: methyliodide ... borane(H) curve_x: 1.25 shortname: 046.06_1.25_methyliodide--borane_H geometry: NCIA_Rep739x5:046.06_125 reference_value: -0.248 group: Halogens tags: "I-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 046.07 methyliodide ... dihydrogen 1.00 curve: 046.07 curve_name: methyliodide ... dihydrogen curve_x: 1.00 shortname: 046.07_1.00_methyliodide--dihydrogen geometry: NCIA_Rep739x5:046.07_100 reference_value: 2.679 group: Halogens tags: "I-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 046.07 methyliodide ... dihydrogen 1.05 curve: 046.07 curve_name: methyliodide ... dihydrogen curve_x: 1.05 shortname: 046.07_1.05_methyliodide--dihydrogen geometry: NCIA_Rep739x5:046.07_105 reference_value: 1.446 group: Halogens tags: "I-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 046.07 methyliodide ... dihydrogen 1.10 curve: 046.07 curve_name: methyliodide ... dihydrogen curve_x: 1.10 shortname: 046.07_1.10_methyliodide--dihydrogen geometry: NCIA_Rep739x5:046.07_110 reference_value: 0.653 group: Halogens tags: "I-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 046.07 methyliodide ... dihydrogen 1.15 curve: 046.07 curve_name: methyliodide ... dihydrogen curve_x: 1.15 shortname: 046.07_1.15_methyliodide--dihydrogen geometry: NCIA_Rep739x5:046.07_115 reference_value: 0.162 group: Halogens tags: "I-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 046.07 methyliodide ... dihydrogen 1.25 curve: 046.07 curve_name: methyliodide ... dihydrogen curve_x: 1.25 shortname: 046.07_1.25_methyliodide--dihydrogen geometry: NCIA_Rep739x5:046.07_125 reference_value: -0.294 group: Halogens tags: "I-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 046.08 methyliodide ... ethyne(H) 1.00 curve: 046.08 curve_name: methyliodide ... ethyne(H) curve_x: 1.00 shortname: 046.08_1.00_methyliodide--ethyne_H geometry: NCIA_Rep739x5:046.08_100 reference_value: 2.796 group: Halogens tags: "I-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 046.08 methyliodide ... ethyne(H) 1.05 curve: 046.08 curve_name: methyliodide ... ethyne(H) curve_x: 1.05 shortname: 046.08_1.05_methyliodide--ethyne_H geometry: NCIA_Rep739x5:046.08_105 reference_value: 1.007 group: Halogens tags: "I-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 046.08 methyliodide ... ethyne(H) 1.10 curve: 046.08 curve_name: methyliodide ... ethyne(H) curve_x: 1.10 shortname: 046.08_1.10_methyliodide--ethyne_H geometry: NCIA_Rep739x5:046.08_110 reference_value: -0.123 group: Halogens tags: "I-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 046.08 methyliodide ... ethyne(H) 1.15 curve: 046.08 curve_name: methyliodide ... ethyne(H) curve_x: 1.15 shortname: 046.08_1.15_methyliodide--ethyne_H geometry: NCIA_Rep739x5:046.08_115 reference_value: -0.805 group: Halogens tags: "I-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 046.08 methyliodide ... ethyne(H) 1.25 curve: 046.08 curve_name: methyliodide ... ethyne(H) curve_x: 1.25 shortname: 046.08_1.25_methyliodide--ethyne_H geometry: NCIA_Rep739x5:046.08_125 reference_value: -1.364 group: Halogens tags: "I-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 046.09 methyliodide ... hydrogen fluoride 1.00 curve: 046.09 curve_name: methyliodide ... hydrogen fluoride curve_x: 1.00 shortname: 046.09_1.00_methyliodide--hydrogen_fluoride geometry: NCIA_Rep739x5:046.09_100 reference_value: 3.743 group: Halogens tags: "I-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 046.09 methyliodide ... hydrogen fluoride 1.05 curve: 046.09 curve_name: methyliodide ... hydrogen fluoride curve_x: 1.05 shortname: 046.09_1.05_methyliodide--hydrogen_fluoride geometry: NCIA_Rep739x5:046.09_105 reference_value: 0.605 group: Halogens tags: "I-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 046.09 methyliodide ... hydrogen fluoride 1.10 curve: 046.09 curve_name: methyliodide ... hydrogen fluoride curve_x: 1.10 shortname: 046.09_1.10_methyliodide--hydrogen_fluoride geometry: NCIA_Rep739x5:046.09_110 reference_value: -1.409 group: Halogens tags: "I-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 046.09 methyliodide ... hydrogen fluoride 1.15 curve: 046.09 curve_name: methyliodide ... hydrogen fluoride curve_x: 1.15 shortname: 046.09_1.15_methyliodide--hydrogen_fluoride geometry: NCIA_Rep739x5:046.09_115 reference_value: -2.631 group: Halogens tags: "I-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 046.09 methyliodide ... hydrogen fluoride 1.25 curve: 046.09 curve_name: methyliodide ... hydrogen fluoride curve_x: 1.25 shortname: 046.09_1.25_methyliodide--hydrogen_fluoride geometry: NCIA_Rep739x5:046.09_125 reference_value: -3.632 group: Halogens tags: "I-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 046.10 methyliodide ... methane(H) 1.00 curve: 046.10 curve_name: methyliodide ... methane(H) curve_x: 1.00 shortname: 046.10_1.00_methyliodide--methane_H geometry: NCIA_Rep739x5:046.10_100 reference_value: 2.611 group: Halogens tags: "I-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 046.10 methyliodide ... methane(H) 1.05 curve: 046.10 curve_name: methyliodide ... methane(H) curve_x: 1.05 shortname: 046.10_1.05_methyliodide--methane_H geometry: NCIA_Rep739x5:046.10_105 reference_value: 1.271 group: Halogens tags: "I-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 046.10 methyliodide ... methane(H) 1.10 curve: 046.10 curve_name: methyliodide ... methane(H) curve_x: 1.10 shortname: 046.10_1.10_methyliodide--methane_H geometry: NCIA_Rep739x5:046.10_110 reference_value: 0.426 group: Halogens tags: "I-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 046.10 methyliodide ... methane(H) 1.15 curve: 046.10 curve_name: methyliodide ... methane(H) curve_x: 1.15 shortname: 046.10_1.15_methyliodide--methane_H geometry: NCIA_Rep739x5:046.10_115 reference_value: -0.088 group: Halogens tags: "I-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 046.10 methyliodide ... methane(H) 1.25 curve: 046.10 curve_name: methyliodide ... methane(H) curve_x: 1.25 shortname: 046.10_1.25_methyliodide--methane_H geometry: NCIA_Rep739x5:046.10_125 reference_value: -0.534 group: Halogens tags: "I-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 047.01 cyanogen iodide ... benzene 1.00 curve: 047.01 curve_name: cyanogen iodide ... benzene curve_x: 1.00 shortname: 047.01_1.00_cyanogen_iodide--benzene geometry: NCIA_Rep739x5:047.01_100 reference_value: 2.567 group: Halogens tags: "I-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 047.01 cyanogen iodide ... benzene 1.05 curve: 047.01 curve_name: cyanogen iodide ... benzene curve_x: 1.05 shortname: 047.01_1.05_cyanogen_iodide--benzene geometry: NCIA_Rep739x5:047.01_105 reference_value: 0.043 group: Halogens tags: "I-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 047.01 cyanogen iodide ... benzene 1.10 curve: 047.01 curve_name: cyanogen iodide ... benzene curve_x: 1.10 shortname: 047.01_1.10_cyanogen_iodide--benzene geometry: NCIA_Rep739x5:047.01_110 reference_value: -1.373 group: Halogens tags: "I-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 047.01 cyanogen iodide ... benzene 1.15 curve: 047.01 curve_name: cyanogen iodide ... benzene curve_x: 1.15 shortname: 047.01_1.15_cyanogen_iodide--benzene geometry: NCIA_Rep739x5:047.01_115 reference_value: -2.080 group: Halogens tags: "I-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 047.01 cyanogen iodide ... benzene 1.25 curve: 047.01 curve_name: cyanogen iodide ... benzene curve_x: 1.25 shortname: 047.01_1.25_cyanogen_iodide--benzene geometry: NCIA_Rep739x5:047.01_125 reference_value: -2.377 group: Halogens tags: "I-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 047.02 ethene ... cyanogen iodide 1.00 curve: 047.02 curve_name: ethene ... cyanogen iodide curve_x: 1.00 shortname: 047.02_1.00_ethene--cyanogen_iodide geometry: NCIA_Rep739x5:047.02_100 reference_value: 2.519 group: Halogens tags: "I-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 047.02 ethene ... cyanogen iodide 1.05 curve: 047.02 curve_name: ethene ... cyanogen iodide curve_x: 1.05 shortname: 047.02_1.05_ethene--cyanogen_iodide geometry: NCIA_Rep739x5:047.02_105 reference_value: 0.825 group: Halogens tags: "I-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 047.02 ethene ... cyanogen iodide 1.10 curve: 047.02 curve_name: ethene ... cyanogen iodide curve_x: 1.10 shortname: 047.02_1.10_ethene--cyanogen_iodide geometry: NCIA_Rep739x5:047.02_110 reference_value: -0.141 group: Halogens tags: "I-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 047.02 ethene ... cyanogen iodide 1.15 curve: 047.02 curve_name: ethene ... cyanogen iodide curve_x: 1.15 shortname: 047.02_1.15_ethene--cyanogen_iodide geometry: NCIA_Rep739x5:047.02_115 reference_value: -0.651 group: Halogens tags: "I-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 047.02 ethene ... cyanogen iodide 1.25 curve: 047.02 curve_name: ethene ... cyanogen iodide curve_x: 1.25 shortname: 047.02_1.25_ethene--cyanogen_iodide geometry: NCIA_Rep739x5:047.02_125 reference_value: -0.955 group: Halogens tags: "I-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 047.03 ethyne(C) ... cyanogen iodide 1.00 curve: 047.03 curve_name: ethyne(C) ... cyanogen iodide curve_x: 1.00 shortname: 047.03_1.00_ethyne_C--cyanogen_iodide geometry: NCIA_Rep739x5:047.03_100 reference_value: 2.374 group: Halogens tags: "I-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 047.03 ethyne(C) ... cyanogen iodide 1.05 curve: 047.03 curve_name: ethyne(C) ... cyanogen iodide curve_x: 1.05 shortname: 047.03_1.05_ethyne_C--cyanogen_iodide geometry: NCIA_Rep739x5:047.03_105 reference_value: 0.719 group: Halogens tags: "I-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 047.03 ethyne(C) ... cyanogen iodide 1.10 curve: 047.03 curve_name: ethyne(C) ... cyanogen iodide curve_x: 1.10 shortname: 047.03_1.10_ethyne_C--cyanogen_iodide geometry: NCIA_Rep739x5:047.03_110 reference_value: -0.208 group: Halogens tags: "I-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 047.03 ethyne(C) ... cyanogen iodide 1.15 curve: 047.03 curve_name: ethyne(C) ... cyanogen iodide curve_x: 1.15 shortname: 047.03_1.15_ethyne_C--cyanogen_iodide geometry: NCIA_Rep739x5:047.03_115 reference_value: -0.687 group: Halogens tags: "I-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 047.03 ethyne(C) ... cyanogen iodide 1.25 curve: 047.03 curve_name: ethyne(C) ... cyanogen iodide curve_x: 1.25 shortname: 047.03_1.25_ethyne_C--cyanogen_iodide geometry: NCIA_Rep739x5:047.03_125 reference_value: -0.957 group: Halogens tags: "I-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 047.04 methane(C) ... cyanogen iodide 1.00 curve: 047.04 curve_name: methane(C) ... cyanogen iodide curve_x: 1.00 shortname: 047.04_1.00_methane_C--cyanogen_iodide geometry: NCIA_Rep739x5:047.04_100 reference_value: 2.070 group: Halogens tags: "I-C,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 047.04 methane(C) ... cyanogen iodide 1.05 curve: 047.04 curve_name: methane(C) ... cyanogen iodide curve_x: 1.05 shortname: 047.04_1.05_methane_C--cyanogen_iodide geometry: NCIA_Rep739x5:047.04_105 reference_value: 0.660 group: Halogens tags: "I-C,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 047.04 methane(C) ... cyanogen iodide 1.10 curve: 047.04 curve_name: methane(C) ... cyanogen iodide curve_x: 1.10 shortname: 047.04_1.10_methane_C--cyanogen_iodide geometry: NCIA_Rep739x5:047.04_110 reference_value: -0.119 group: Halogens tags: "I-C,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 047.04 methane(C) ... cyanogen iodide 1.15 curve: 047.04 curve_name: methane(C) ... cyanogen iodide curve_x: 1.15 shortname: 047.04_1.15_methane_C--cyanogen_iodide geometry: NCIA_Rep739x5:047.04_115 reference_value: -0.514 group: Halogens tags: "I-C,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 047.04 methane(C) ... cyanogen iodide 1.25 curve: 047.04 curve_name: methane(C) ... cyanogen iodide curve_x: 1.25 shortname: 047.04_1.25_methane_C--cyanogen_iodide geometry: NCIA_Rep739x5:047.04_125 reference_value: -0.722 group: Halogens tags: "I-C,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 047.05 methyliodide ... benzene 1.00 curve: 047.05 curve_name: methyliodide ... benzene curve_x: 1.00 shortname: 047.05_1.00_methyliodide--benzene geometry: NCIA_Rep739x5:047.05_100 reference_value: 2.778 group: Halogens tags: "I-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 047.05 methyliodide ... benzene 1.05 curve: 047.05 curve_name: methyliodide ... benzene curve_x: 1.05 shortname: 047.05_1.05_methyliodide--benzene geometry: NCIA_Rep739x5:047.05_105 reference_value: 0.873 group: Halogens tags: "I-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 047.05 methyliodide ... benzene 1.10 curve: 047.05 curve_name: methyliodide ... benzene curve_x: 1.10 shortname: 047.05_1.10_methyliodide--benzene geometry: NCIA_Rep739x5:047.05_110 reference_value: -0.183 group: Halogens tags: "I-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 047.05 methyliodide ... benzene 1.15 curve: 047.05 curve_name: methyliodide ... benzene curve_x: 1.15 shortname: 047.05_1.15_methyliodide--benzene geometry: NCIA_Rep739x5:047.05_115 reference_value: -0.710 group: Halogens tags: "I-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 047.05 methyliodide ... benzene 1.25 curve: 047.05 curve_name: methyliodide ... benzene curve_x: 1.25 shortname: 047.05_1.25_methyliodide--benzene geometry: NCIA_Rep739x5:047.05_125 reference_value: -0.957 group: Halogens tags: "I-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 047.06 methyliodide ... ethene 1.00 curve: 047.06 curve_name: methyliodide ... ethene curve_x: 1.00 shortname: 047.06_1.00_methyliodide--ethene geometry: NCIA_Rep739x5:047.06_100 reference_value: 2.480 group: Halogens tags: "I-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 047.06 methyliodide ... ethene 1.05 curve: 047.06 curve_name: methyliodide ... ethene curve_x: 1.05 shortname: 047.06_1.05_methyliodide--ethene geometry: NCIA_Rep739x5:047.06_105 reference_value: 1.186 group: Halogens tags: "I-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 047.06 methyliodide ... ethene 1.10 curve: 047.06 curve_name: methyliodide ... ethene curve_x: 1.10 shortname: 047.06_1.10_methyliodide--ethene geometry: NCIA_Rep739x5:047.06_110 reference_value: 0.443 group: Halogens tags: "I-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 047.06 methyliodide ... ethene 1.15 curve: 047.06 curve_name: methyliodide ... ethene curve_x: 1.15 shortname: 047.06_1.15_methyliodide--ethene geometry: NCIA_Rep739x5:047.06_115 reference_value: 0.041 group: Halogens tags: "I-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 047.06 methyliodide ... ethene 1.25 curve: 047.06 curve_name: methyliodide ... ethene curve_x: 1.25 shortname: 047.06_1.25_methyliodide--ethene geometry: NCIA_Rep739x5:047.06_125 reference_value: -0.241 group: Halogens tags: "I-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 047.07 methyliodide ... ethyne(C) 1.00 curve: 047.07 curve_name: methyliodide ... ethyne(C) curve_x: 1.00 shortname: 047.07_1.00_methyliodide--ethyne_C geometry: NCIA_Rep739x5:047.07_100 reference_value: 2.369 group: Halogens tags: "I-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 047.07 methyliodide ... ethyne(C) 1.05 curve: 047.07 curve_name: methyliodide ... ethyne(C) curve_x: 1.05 shortname: 047.07_1.05_methyliodide--ethyne_C geometry: NCIA_Rep739x5:047.07_105 reference_value: 1.242 group: Halogens tags: "I-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 047.07 methyliodide ... ethyne(C) 1.10 curve: 047.07 curve_name: methyliodide ... ethyne(C) curve_x: 1.10 shortname: 047.07_1.10_methyliodide--ethyne_C geometry: NCIA_Rep739x5:047.07_110 reference_value: 0.602 group: Halogens tags: "I-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 047.07 methyliodide ... ethyne(C) 1.15 curve: 047.07 curve_name: methyliodide ... ethyne(C) curve_x: 1.15 shortname: 047.07_1.15_methyliodide--ethyne_C geometry: NCIA_Rep739x5:047.07_115 reference_value: 0.254 group: Halogens tags: "I-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 047.07 methyliodide ... ethyne(C) 1.25 curve: 047.07 curve_name: methyliodide ... ethyne(C) curve_x: 1.25 shortname: 047.07_1.25_methyliodide--ethyne_C geometry: NCIA_Rep739x5:047.07_125 reference_value: -0.005 group: Halogens tags: "I-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 047.08 methyliodide ... methane(C) 1.00 curve: 047.08 curve_name: methyliodide ... methane(C) curve_x: 1.00 shortname: 047.08_1.00_methyliodide--methane_C geometry: NCIA_Rep739x5:047.08_100 reference_value: 1.915 group: Halogens tags: "I-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 047.08 methyliodide ... methane(C) 1.05 curve: 047.08 curve_name: methyliodide ... methane(C) curve_x: 1.05 shortname: 047.08_1.05_methyliodide--methane_C geometry: NCIA_Rep739x5:047.08_105 reference_value: 0.650 group: Halogens tags: "I-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 047.08 methyliodide ... methane(C) 1.10 curve: 047.08 curve_name: methyliodide ... methane(C) curve_x: 1.10 shortname: 047.08_1.10_methyliodide--methane_C geometry: NCIA_Rep739x5:047.08_110 reference_value: -0.050 group: Halogens tags: "I-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 047.08 methyliodide ... methane(C) 1.15 curve: 047.08 curve_name: methyliodide ... methane(C) curve_x: 1.15 shortname: 047.08_1.15_methyliodide--methane_C geometry: NCIA_Rep739x5:047.08_115 reference_value: -0.408 group: Halogens tags: "I-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 047.08 methyliodide ... methane(C) 1.25 curve: 047.08 curve_name: methyliodide ... methane(C) curve_x: 1.25 shortname: 047.08_1.25_methyliodide--methane_C geometry: NCIA_Rep739x5:047.08_125 reference_value: -0.602 group: Halogens tags: "I-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 048.01 cyanogen iodide ... ammonia 1.00 curve: 048.01 curve_name: cyanogen iodide ... ammonia curve_x: 1.00 shortname: 048.01_1.00_cyanogen_iodide--ammonia geometry: NCIA_Rep739x5:048.01_100 reference_value: 2.414 group: Halogens tags: "I-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 048.01 cyanogen iodide ... ammonia 1.05 curve: 048.01 curve_name: cyanogen iodide ... ammonia curve_x: 1.05 shortname: 048.01_1.05_cyanogen_iodide--ammonia geometry: NCIA_Rep739x5:048.01_105 reference_value: 0.607 group: Halogens tags: "I-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 048.01 cyanogen iodide ... ammonia 1.10 curve: 048.01 curve_name: cyanogen iodide ... ammonia curve_x: 1.10 shortname: 048.01_1.10_cyanogen_iodide--ammonia geometry: NCIA_Rep739x5:048.01_110 reference_value: -0.429 group: Halogens tags: "I-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 048.01 cyanogen iodide ... ammonia 1.15 curve: 048.01 curve_name: cyanogen iodide ... ammonia curve_x: 1.15 shortname: 048.01_1.15_cyanogen_iodide--ammonia geometry: NCIA_Rep739x5:048.01_115 reference_value: -0.981 group: Halogens tags: "I-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 048.01 cyanogen iodide ... ammonia 1.25 curve: 048.01 curve_name: cyanogen iodide ... ammonia curve_x: 1.25 shortname: 048.01_1.25_cyanogen_iodide--ammonia geometry: NCIA_Rep739x5:048.01_125 reference_value: -1.309 group: Halogens tags: "I-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 048.02 hydrogen cyanide ... cyanogen iodide 1.00 curve: 048.02 curve_name: hydrogen cyanide ... cyanogen iodide curve_x: 1.00 shortname: 048.02_1.00_hydrogen_cyanide--cyanogen_iodide geometry: NCIA_Rep739x5:048.02_100 reference_value: 2.067 group: Halogens tags: "I-N,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 048.02 hydrogen cyanide ... cyanogen iodide 1.05 curve: 048.02 curve_name: hydrogen cyanide ... cyanogen iodide curve_x: 1.05 shortname: 048.02_1.05_hydrogen_cyanide--cyanogen_iodide geometry: NCIA_Rep739x5:048.02_105 reference_value: 0.396 group: Halogens tags: "I-N,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 048.02 hydrogen cyanide ... cyanogen iodide 1.10 curve: 048.02 curve_name: hydrogen cyanide ... cyanogen iodide curve_x: 1.10 shortname: 048.02_1.10_hydrogen_cyanide--cyanogen_iodide geometry: NCIA_Rep739x5:048.02_110 reference_value: -0.528 group: Halogens tags: "I-N,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 048.02 hydrogen cyanide ... cyanogen iodide 1.15 curve: 048.02 curve_name: hydrogen cyanide ... cyanogen iodide curve_x: 1.15 shortname: 048.02_1.15_hydrogen_cyanide--cyanogen_iodide geometry: NCIA_Rep739x5:048.02_115 reference_value: -0.993 group: Halogens tags: "I-N,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 048.02 hydrogen cyanide ... cyanogen iodide 1.25 curve: 048.02 curve_name: hydrogen cyanide ... cyanogen iodide curve_x: 1.25 shortname: 048.02_1.25_hydrogen_cyanide--cyanogen_iodide geometry: NCIA_Rep739x5:048.02_125 reference_value: -1.230 group: Halogens tags: "I-N,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 048.03 methylamine ... cyanogen iodide 1.00 curve: 048.03 curve_name: methylamine ... cyanogen iodide curve_x: 1.00 shortname: 048.03_1.00_methylamine--cyanogen_iodide geometry: NCIA_Rep739x5:048.03_100 reference_value: 2.721 group: Halogens tags: "I-N,scaling1.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 048.03 methylamine ... cyanogen iodide 1.05 curve: 048.03 curve_name: methylamine ... cyanogen iodide curve_x: 1.05 shortname: 048.03_1.05_methylamine--cyanogen_iodide geometry: NCIA_Rep739x5:048.03_105 reference_value: 0.692 group: Halogens tags: "I-N,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 048.03 methylamine ... cyanogen iodide 1.10 curve: 048.03 curve_name: methylamine ... cyanogen iodide curve_x: 1.10 shortname: 048.03_1.10_methylamine--cyanogen_iodide geometry: NCIA_Rep739x5:048.03_110 reference_value: -0.488 group: Halogens tags: "I-N,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 048.03 methylamine ... cyanogen iodide 1.15 curve: 048.03 curve_name: methylamine ... cyanogen iodide curve_x: 1.15 shortname: 048.03_1.15_methylamine--cyanogen_iodide geometry: NCIA_Rep739x5:048.03_115 reference_value: -1.123 group: Halogens tags: "I-N,scaling1.15,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 048.03 methylamine ... cyanogen iodide 1.25 curve: 048.03 curve_name: methylamine ... cyanogen iodide curve_x: 1.25 shortname: 048.03_1.25_methylamine--cyanogen_iodide geometry: NCIA_Rep739x5:048.03_125 reference_value: -1.510 group: Halogens tags: "I-N,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 048.04 methyliodide ... ammonia 1.00 curve: 048.04 curve_name: methyliodide ... ammonia curve_x: 1.00 shortname: 048.04_1.00_methyliodide--ammonia geometry: NCIA_Rep739x5:048.04_100 reference_value: 2.374 group: Halogens tags: "I-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 048.04 methyliodide ... ammonia 1.05 curve: 048.04 curve_name: methyliodide ... ammonia curve_x: 1.05 shortname: 048.04_1.05_methyliodide--ammonia geometry: NCIA_Rep739x5:048.04_105 reference_value: 1.451 group: Halogens tags: "I-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 048.04 methyliodide ... ammonia 1.10 curve: 048.04 curve_name: methyliodide ... ammonia curve_x: 1.10 shortname: 048.04_1.10_methyliodide--ammonia geometry: NCIA_Rep739x5:048.04_110 reference_value: 0.906 group: Halogens tags: "I-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 048.04 methyliodide ... ammonia 1.15 curve: 048.04 curve_name: methyliodide ... ammonia curve_x: 1.15 shortname: 048.04_1.15_methyliodide--ammonia geometry: NCIA_Rep739x5:048.04_115 reference_value: 0.592 group: Halogens tags: "I-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 048.04 methyliodide ... ammonia 1.25 curve: 048.04 curve_name: methyliodide ... ammonia curve_x: 1.25 shortname: 048.04_1.25_methyliodide--ammonia geometry: NCIA_Rep739x5:048.04_125 reference_value: 0.311 group: Halogens tags: "I-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 048.05 methyliodide ... hydrogen cyanide 1.00 curve: 048.05 curve_name: methyliodide ... hydrogen cyanide curve_x: 1.00 shortname: 048.05_1.00_methyliodide--hydrogen_cyanide geometry: NCIA_Rep739x5:048.05_100 reference_value: 2.237 group: Halogens tags: "I-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 048.05 methyliodide ... hydrogen cyanide 1.05 curve: 048.05 curve_name: methyliodide ... hydrogen cyanide curve_x: 1.05 shortname: 048.05_1.05_methyliodide--hydrogen_cyanide geometry: NCIA_Rep739x5:048.05_105 reference_value: 1.273 group: Halogens tags: "I-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 048.05 methyliodide ... hydrogen cyanide 1.10 curve: 048.05 curve_name: methyliodide ... hydrogen cyanide curve_x: 1.10 shortname: 048.05_1.10_methyliodide--hydrogen_cyanide geometry: NCIA_Rep739x5:048.05_110 reference_value: 0.726 group: Halogens tags: "I-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 048.05 methyliodide ... hydrogen cyanide 1.15 curve: 048.05 curve_name: methyliodide ... hydrogen cyanide curve_x: 1.15 shortname: 048.05_1.15_methyliodide--hydrogen_cyanide geometry: NCIA_Rep739x5:048.05_115 reference_value: 0.425 group: Halogens tags: "I-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 048.05 methyliodide ... hydrogen cyanide 1.25 curve: 048.05 curve_name: methyliodide ... hydrogen cyanide curve_x: 1.25 shortname: 048.05_1.25_methyliodide--hydrogen_cyanide geometry: NCIA_Rep739x5:048.05_125 reference_value: 0.184 group: Halogens tags: "I-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 048.06 methyliodide ... methylamine 1.00 curve: 048.06 curve_name: methyliodide ... methylamine curve_x: 1.00 shortname: 048.06_1.00_methyliodide--methylamine geometry: NCIA_Rep739x5:048.06_100 reference_value: 2.622 group: Halogens tags: "I-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 048.06 methyliodide ... methylamine 1.05 curve: 048.06 curve_name: methyliodide ... methylamine curve_x: 1.05 shortname: 048.06_1.05_methyliodide--methylamine geometry: NCIA_Rep739x5:048.06_105 reference_value: 1.455 group: Halogens tags: "I-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 048.06 methyliodide ... methylamine 1.10 curve: 048.06 curve_name: methyliodide ... methylamine curve_x: 1.10 shortname: 048.06_1.10_methyliodide--methylamine geometry: NCIA_Rep739x5:048.06_110 reference_value: 0.773 group: Halogens tags: "I-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 048.06 methyliodide ... methylamine 1.15 curve: 048.06 curve_name: methyliodide ... methylamine curve_x: 1.15 shortname: 048.06_1.15_methyliodide--methylamine geometry: NCIA_Rep739x5:048.06_115 reference_value: 0.387 group: Halogens tags: "I-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 048.06 methyliodide ... methylamine 1.25 curve: 048.06 curve_name: methyliodide ... methylamine curve_x: 1.25 shortname: 048.06_1.25_methyliodide--methylamine geometry: NCIA_Rep739x5:048.06_125 reference_value: 0.076 group: Halogens tags: "I-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 048.07 nitromethane ... cyanogen iodide 1.00 curve: 048.07 curve_name: nitromethane ... cyanogen iodide curve_x: 1.00 shortname: 048.07_1.00_nitromethane--cyanogen_iodide geometry: NCIA_Rep739x5:048.07_100 reference_value: 1.576 group: Halogens tags: "I-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 048.07 nitromethane ... cyanogen iodide 1.05 curve: 048.07 curve_name: nitromethane ... cyanogen iodide curve_x: 1.05 shortname: 048.07_1.05_nitromethane--cyanogen_iodide geometry: NCIA_Rep739x5:048.07_105 reference_value: 0.285 group: Halogens tags: "I-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 048.07 nitromethane ... cyanogen iodide 1.10 curve: 048.07 curve_name: nitromethane ... cyanogen iodide curve_x: 1.10 shortname: 048.07_1.10_nitromethane--cyanogen_iodide geometry: NCIA_Rep739x5:048.07_110 reference_value: -0.309 group: Halogens tags: "I-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 048.07 nitromethane ... cyanogen iodide 1.15 curve: 048.07 curve_name: nitromethane ... cyanogen iodide curve_x: 1.15 shortname: 048.07_1.15_nitromethane--cyanogen_iodide geometry: NCIA_Rep739x5:048.07_115 reference_value: -0.515 group: Halogens tags: "I-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 048.07 nitromethane ... cyanogen iodide 1.25 curve: 048.07 curve_name: nitromethane ... cyanogen iodide curve_x: 1.25 shortname: 048.07_1.25_nitromethane--cyanogen_iodide geometry: NCIA_Rep739x5:048.07_125 reference_value: -0.422 group: Halogens tags: "I-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 048.08 nitromethane ... methyliodide 1.00 curve: 048.08 curve_name: nitromethane ... methyliodide curve_x: 1.00 shortname: 048.08_1.00_nitromethane--methyliodide geometry: NCIA_Rep739x5:048.08_100 reference_value: 0.618 group: Halogens tags: "I-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 048.08 nitromethane ... methyliodide 1.05 curve: 048.08 curve_name: nitromethane ... methyliodide curve_x: 1.05 shortname: 048.08_1.05_nitromethane--methyliodide geometry: NCIA_Rep739x5:048.08_105 reference_value: -1.493 group: Halogens tags: "I-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 048.08 nitromethane ... methyliodide 1.10 curve: 048.08 curve_name: nitromethane ... methyliodide curve_x: 1.10 shortname: 048.08_1.10_nitromethane--methyliodide geometry: NCIA_Rep739x5:048.08_110 reference_value: -2.548 group: Halogens tags: "I-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 048.08 nitromethane ... methyliodide 1.15 curve: 048.08 curve_name: nitromethane ... methyliodide curve_x: 1.15 shortname: 048.08_1.15_nitromethane--methyliodide geometry: NCIA_Rep739x5:048.08_115 reference_value: -2.965 group: Halogens tags: "I-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 048.08 nitromethane ... methyliodide 1.25 curve: 048.08 curve_name: nitromethane ... methyliodide curve_x: 1.25 shortname: 048.08_1.25_nitromethane--methyliodide geometry: NCIA_Rep739x5:048.08_125 reference_value: -2.873 group: Halogens tags: "I-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 048.09 pyridine ... cyanogen iodide 1.00 curve: 048.09 curve_name: pyridine ... cyanogen iodide curve_x: 1.00 shortname: 048.09_1.00_pyridine--cyanogen_iodide geometry: NCIA_Rep739x5:048.09_100 reference_value: 2.985 group: Halogens tags: "I-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 048.09 pyridine ... cyanogen iodide 1.05 curve: 048.09 curve_name: pyridine ... cyanogen iodide curve_x: 1.05 shortname: 048.09_1.05_pyridine--cyanogen_iodide geometry: NCIA_Rep739x5:048.09_105 reference_value: 0.695 group: Halogens tags: "I-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 048.09 pyridine ... cyanogen iodide 1.10 curve: 048.09 curve_name: pyridine ... cyanogen iodide curve_x: 1.10 shortname: 048.09_1.10_pyridine--cyanogen_iodide geometry: NCIA_Rep739x5:048.09_110 reference_value: -0.639 group: Halogens tags: "I-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 048.09 pyridine ... cyanogen iodide 1.15 curve: 048.09 curve_name: pyridine ... cyanogen iodide curve_x: 1.15 shortname: 048.09_1.15_pyridine--cyanogen_iodide geometry: NCIA_Rep739x5:048.09_115 reference_value: -1.357 group: Halogens tags: "I-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 048.09 pyridine ... cyanogen iodide 1.25 curve: 048.09 curve_name: pyridine ... cyanogen iodide curve_x: 1.25 shortname: 048.09_1.25_pyridine--cyanogen_iodide geometry: NCIA_Rep739x5:048.09_125 reference_value: -1.788 group: Halogens tags: "I-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 048.10 pyridine ... methyliodide 1.00 curve: 048.10 curve_name: pyridine ... methyliodide curve_x: 1.00 shortname: 048.10_1.00_pyridine--methyliodide geometry: NCIA_Rep739x5:048.10_100 reference_value: 2.589 group: Halogens tags: "I-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 048.10 pyridine ... methyliodide 1.05 curve: 048.10 curve_name: pyridine ... methyliodide curve_x: 1.05 shortname: 048.10_1.05_pyridine--methyliodide geometry: NCIA_Rep739x5:048.10_105 reference_value: 1.267 group: Halogens tags: "I-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 048.10 pyridine ... methyliodide 1.10 curve: 048.10 curve_name: pyridine ... methyliodide curve_x: 1.10 shortname: 048.10_1.10_pyridine--methyliodide geometry: NCIA_Rep739x5:048.10_110 reference_value: 0.512 group: Halogens tags: "I-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 048.10 pyridine ... methyliodide 1.15 curve: 048.10 curve_name: pyridine ... methyliodide curve_x: 1.15 shortname: 048.10_1.15_pyridine--methyliodide geometry: NCIA_Rep739x5:048.10_115 reference_value: 0.102 group: Halogens tags: "I-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 048.10 pyridine ... methyliodide 1.25 curve: 048.10 curve_name: pyridine ... methyliodide curve_x: 1.25 shortname: 048.10_1.25_pyridine--methyliodide geometry: NCIA_Rep739x5:048.10_125 reference_value: -0.186 group: Halogens tags: "I-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 049.01 cyanogen iodide ... acetone 1.00 curve: 049.01 curve_name: cyanogen iodide ... acetone curve_x: 1.00 shortname: 049.01_1.00_cyanogen_iodide--acetone geometry: NCIA_Rep739x5:049.01_100 reference_value: 1.950 group: Halogens tags: "I-O,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 049.01 cyanogen iodide ... acetone 1.05 curve: 049.01 curve_name: cyanogen iodide ... acetone curve_x: 1.05 shortname: 049.01_1.05_cyanogen_iodide--acetone geometry: NCIA_Rep739x5:049.01_105 reference_value: 0.013 group: Halogens tags: "I-O,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 049.01 cyanogen iodide ... acetone 1.10 curve: 049.01 curve_name: cyanogen iodide ... acetone curve_x: 1.10 shortname: 049.01_1.10_cyanogen_iodide--acetone geometry: NCIA_Rep739x5:049.01_110 reference_value: -1.053 group: Halogens tags: "I-O,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 049.01 cyanogen iodide ... acetone 1.15 curve: 049.01 curve_name: cyanogen iodide ... acetone curve_x: 1.15 shortname: 049.01_1.15_cyanogen_iodide--acetone geometry: NCIA_Rep739x5:049.01_115 reference_value: -1.579 group: Halogens tags: "I-O,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 049.01 cyanogen iodide ... acetone 1.25 curve: 049.01 curve_name: cyanogen iodide ... acetone curve_x: 1.25 shortname: 049.01_1.25_cyanogen_iodide--acetone geometry: NCIA_Rep739x5:049.01_125 reference_value: -1.806 group: Halogens tags: "I-O,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 049.02 furan ... cyanogen iodide 1.00 curve: 049.02 curve_name: furan ... cyanogen iodide curve_x: 1.00 shortname: 049.02_1.00_furan--cyanogen_iodide geometry: NCIA_Rep739x5:049.02_100 reference_value: 2.275 group: Halogens tags: "I-O,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 049.02 furan ... cyanogen iodide 1.05 curve: 049.02 curve_name: furan ... cyanogen iodide curve_x: 1.05 shortname: 049.02_1.05_furan--cyanogen_iodide geometry: NCIA_Rep739x5:049.02_105 reference_value: 0.543 group: Halogens tags: "I-O,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 049.02 furan ... cyanogen iodide 1.10 curve: 049.02 curve_name: furan ... cyanogen iodide curve_x: 1.10 shortname: 049.02_1.10_furan--cyanogen_iodide geometry: NCIA_Rep739x5:049.02_110 reference_value: -0.416 group: Halogens tags: "I-O,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 049.02 furan ... cyanogen iodide 1.15 curve: 049.02 curve_name: furan ... cyanogen iodide curve_x: 1.15 shortname: 049.02_1.15_furan--cyanogen_iodide geometry: NCIA_Rep739x5:049.02_115 reference_value: -0.901 group: Halogens tags: "I-O,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 049.02 furan ... cyanogen iodide 1.25 curve: 049.02 curve_name: furan ... cyanogen iodide curve_x: 1.25 shortname: 049.02_1.25_furan--cyanogen_iodide geometry: NCIA_Rep739x5:049.02_125 reference_value: -1.144 group: Halogens tags: "I-O,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 049.03 methanol ... cyanogen iodide 1.00 curve: 049.03 curve_name: methanol ... cyanogen iodide curve_x: 1.00 shortname: 049.03_1.00_methanol--cyanogen_iodide geometry: NCIA_Rep739x5:049.03_100 reference_value: 2.367 group: Halogens tags: "I-O,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 049.03 methanol ... cyanogen iodide 1.05 curve: 049.03 curve_name: methanol ... cyanogen iodide curve_x: 1.05 shortname: 049.03_1.05_methanol--cyanogen_iodide geometry: NCIA_Rep739x5:049.03_105 reference_value: 0.476 group: Halogens tags: "I-O,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 049.03 methanol ... cyanogen iodide 1.10 curve: 049.03 curve_name: methanol ... cyanogen iodide curve_x: 1.10 shortname: 049.03_1.10_methanol--cyanogen_iodide geometry: NCIA_Rep739x5:049.03_110 reference_value: -0.590 group: Halogens tags: "I-O,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 049.03 methanol ... cyanogen iodide 1.15 curve: 049.03 curve_name: methanol ... cyanogen iodide curve_x: 1.15 shortname: 049.03_1.15_methanol--cyanogen_iodide geometry: NCIA_Rep739x5:049.03_115 reference_value: -1.140 group: Halogens tags: "I-O,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 049.03 methanol ... cyanogen iodide 1.25 curve: 049.03 curve_name: methanol ... cyanogen iodide curve_x: 1.25 shortname: 049.03_1.25_methanol--cyanogen_iodide geometry: NCIA_Rep739x5:049.03_125 reference_value: -1.436 group: Halogens tags: "I-O,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 049.04 methyliodide ... acetone 1.00 curve: 049.04 curve_name: methyliodide ... acetone curve_x: 1.00 shortname: 049.04_1.00_methyliodide--acetone geometry: NCIA_Rep739x5:049.04_100 reference_value: 1.994 group: Halogens tags: "I-O,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 049.04 methyliodide ... acetone 1.05 curve: 049.04 curve_name: methyliodide ... acetone curve_x: 1.05 shortname: 049.04_1.05_methyliodide--acetone geometry: NCIA_Rep739x5:049.04_105 reference_value: 1.044 group: Halogens tags: "I-O,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 049.04 methyliodide ... acetone 1.10 curve: 049.04 curve_name: methyliodide ... acetone curve_x: 1.10 shortname: 049.04_1.10_methyliodide--acetone geometry: NCIA_Rep739x5:049.04_110 reference_value: 0.523 group: Halogens tags: "I-O,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 049.04 methyliodide ... acetone 1.15 curve: 049.04 curve_name: methyliodide ... acetone curve_x: 1.15 shortname: 049.04_1.15_methyliodide--acetone geometry: NCIA_Rep739x5:049.04_115 reference_value: 0.252 group: Halogens tags: "I-O,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 049.04 methyliodide ... acetone 1.25 curve: 049.04 curve_name: methyliodide ... acetone curve_x: 1.25 shortname: 049.04_1.25_methyliodide--acetone geometry: NCIA_Rep739x5:049.04_125 reference_value: 0.072 group: Halogens tags: "I-O,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 049.05 methyliodide ... furan 1.00 curve: 049.05 curve_name: methyliodide ... furan curve_x: 1.00 shortname: 049.05_1.00_methyliodide--furan geometry: NCIA_Rep739x5:049.05_100 reference_value: 2.322 group: Halogens tags: "I-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 049.05 methyliodide ... furan 1.05 curve: 049.05 curve_name: methyliodide ... furan curve_x: 1.05 shortname: 049.05_1.05_methyliodide--furan geometry: NCIA_Rep739x5:049.05_105 reference_value: 0.940 group: Halogens tags: "I-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 049.05 methyliodide ... furan 1.10 curve: 049.05 curve_name: methyliodide ... furan curve_x: 1.10 shortname: 049.05_1.10_methyliodide--furan geometry: NCIA_Rep739x5:049.05_110 reference_value: 0.166 group: Halogens tags: "I-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 049.05 methyliodide ... furan 1.15 curve: 049.05 curve_name: methyliodide ... furan curve_x: 1.15 shortname: 049.05_1.15_methyliodide--furan geometry: NCIA_Rep739x5:049.05_115 reference_value: -0.238 group: Halogens tags: "I-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 049.05 methyliodide ... furan 1.25 curve: 049.05 curve_name: methyliodide ... furan curve_x: 1.25 shortname: 049.05_1.25_methyliodide--furan geometry: NCIA_Rep739x5:049.05_125 reference_value: -0.487 group: Halogens tags: "I-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 049.06 methyliodide ... methanol 1.00 curve: 049.06 curve_name: methyliodide ... methanol curve_x: 1.00 shortname: 049.06_1.00_methyliodide--methanol geometry: NCIA_Rep739x5:049.06_100 reference_value: 2.261 group: Halogens tags: "I-O,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 049.06 methyliodide ... methanol 1.05 curve: 049.06 curve_name: methyliodide ... methanol curve_x: 1.05 shortname: 049.06_1.05_methyliodide--methanol geometry: NCIA_Rep739x5:049.06_105 reference_value: 1.291 group: Halogens tags: "I-O,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 049.06 methyliodide ... methanol 1.10 curve: 049.06 curve_name: methyliodide ... methanol curve_x: 1.10 shortname: 049.06_1.10_methyliodide--methanol geometry: NCIA_Rep739x5:049.06_110 reference_value: 0.739 group: Halogens tags: "I-O,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 049.06 methyliodide ... methanol 1.15 curve: 049.06 curve_name: methyliodide ... methanol curve_x: 1.15 shortname: 049.06_1.15_methyliodide--methanol geometry: NCIA_Rep739x5:049.06_115 reference_value: 0.433 group: Halogens tags: "I-O,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 049.06 methyliodide ... methanol 1.25 curve: 049.06 curve_name: methyliodide ... methanol curve_x: 1.25 shortname: 049.06_1.25_methyliodide--methanol geometry: NCIA_Rep739x5:049.06_125 reference_value: 0.188 group: Halogens tags: "I-O,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 049.07 water ... cyanogen iodide 1.00 curve: 049.07 curve_name: water ... cyanogen iodide curve_x: 1.00 shortname: 049.07_1.00_water--cyanogen_iodide geometry: NCIA_Rep739x5:049.07_100 reference_value: 2.106 group: Halogens tags: "I-O,scaling1.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 049.07 water ... cyanogen iodide 1.05 curve: 049.07 curve_name: water ... cyanogen iodide curve_x: 1.05 shortname: 049.07_1.05_water--cyanogen_iodide geometry: NCIA_Rep739x5:049.07_105 reference_value: 0.421 group: Halogens tags: "I-O,scaling1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 049.07 water ... cyanogen iodide 1.10 curve: 049.07 curve_name: water ... cyanogen iodide curve_x: 1.10 shortname: 049.07_1.10_water--cyanogen_iodide geometry: NCIA_Rep739x5:049.07_110 reference_value: -0.516 group: Halogens tags: "I-O,scaling1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 049.07 water ... cyanogen iodide 1.15 curve: 049.07 curve_name: water ... cyanogen iodide curve_x: 1.15 shortname: 049.07_1.15_water--cyanogen_iodide geometry: NCIA_Rep739x5:049.07_115 reference_value: -0.995 group: Halogens tags: "I-O,scaling1.15,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 049.07 water ... cyanogen iodide 1.25 curve: 049.07 curve_name: water ... cyanogen iodide curve_x: 1.25 shortname: 049.07_1.25_water--cyanogen_iodide geometry: NCIA_Rep739x5:049.07_125 reference_value: -1.246 group: Halogens tags: "I-O,scaling1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 049.08 water ... methyliodide 1.00 curve: 049.08 curve_name: water ... methyliodide curve_x: 1.00 shortname: 049.08_1.00_water--methyliodide geometry: NCIA_Rep739x5:049.08_100 reference_value: 2.268 group: Halogens tags: "I-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 049.08 water ... methyliodide 1.05 curve: 049.08 curve_name: water ... methyliodide curve_x: 1.05 shortname: 049.08_1.05_water--methyliodide geometry: NCIA_Rep739x5:049.08_105 reference_value: 1.398 group: Halogens tags: "I-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 049.08 water ... methyliodide 1.10 curve: 049.08 curve_name: water ... methyliodide curve_x: 1.10 shortname: 049.08_1.10_water--methyliodide geometry: NCIA_Rep739x5:049.08_110 reference_value: 0.895 group: Halogens tags: "I-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 049.08 water ... methyliodide 1.15 curve: 049.08 curve_name: water ... methyliodide curve_x: 1.15 shortname: 049.08_1.15_water--methyliodide geometry: NCIA_Rep739x5:049.08_115 reference_value: 0.609 group: Halogens tags: "I-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 049.08 water ... methyliodide 1.25 curve: 049.08 curve_name: water ... methyliodide curve_x: 1.25 shortname: 049.08_1.25_water--methyliodide geometry: NCIA_Rep739x5:049.08_125 reference_value: 0.355 group: Halogens tags: "I-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 050.01 cyanogen iodide ... CH3PCH2 1.00 curve: 050.01 curve_name: cyanogen iodide ... CH3PCH2 curve_x: 1.00 shortname: 050.01_1.00_cyanogen_iodide--CH3PCH2 geometry: NCIA_Rep739x5:050.01_100 reference_value: 2.632 group: Halogens tags: "I-P,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 050.01 cyanogen iodide ... CH3PCH2 1.05 curve: 050.01 curve_name: cyanogen iodide ... CH3PCH2 curve_x: 1.05 shortname: 050.01_1.05_cyanogen_iodide--CH3PCH2 geometry: NCIA_Rep739x5:050.01_105 reference_value: 0.762 group: Halogens tags: "I-P,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 050.01 cyanogen iodide ... CH3PCH2 1.10 curve: 050.01 curve_name: cyanogen iodide ... CH3PCH2 curve_x: 1.10 shortname: 050.01_1.10_cyanogen_iodide--CH3PCH2 geometry: NCIA_Rep739x5:050.01_110 reference_value: -0.274 group: Halogens tags: "I-P,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 050.01 cyanogen iodide ... CH3PCH2 1.15 curve: 050.01 curve_name: cyanogen iodide ... CH3PCH2 curve_x: 1.15 shortname: 050.01_1.15_cyanogen_iodide--CH3PCH2 geometry: NCIA_Rep739x5:050.01_115 reference_value: -0.797 group: Halogens tags: "I-P,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 050.01 cyanogen iodide ... CH3PCH2 1.25 curve: 050.01 curve_name: cyanogen iodide ... CH3PCH2 curve_x: 1.25 shortname: 050.01_1.25_cyanogen_iodide--CH3PCH2 geometry: NCIA_Rep739x5:050.01_125 reference_value: -1.060 group: Halogens tags: "I-P,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 050.02 methyliodide ... CH3PCH2 1.00 curve: 050.02 curve_name: methyliodide ... CH3PCH2 curve_x: 1.00 shortname: 050.02_1.00_methyliodide--CH3PCH2 geometry: NCIA_Rep739x5:050.02_100 reference_value: 2.634 group: Halogens tags: "I-P,scaling1.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 050.02 methyliodide ... CH3PCH2 1.05 curve: 050.02 curve_name: methyliodide ... CH3PCH2 curve_x: 1.05 shortname: 050.02_1.05_methyliodide--CH3PCH2 geometry: NCIA_Rep739x5:050.02_105 reference_value: 1.222 group: Halogens tags: "I-P,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 050.02 methyliodide ... CH3PCH2 1.10 curve: 050.02 curve_name: methyliodide ... CH3PCH2 curve_x: 1.10 shortname: 050.02_1.10_methyliodide--CH3PCH2 geometry: NCIA_Rep739x5:050.02_110 reference_value: 0.428 group: Halogens tags: "I-P,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 050.02 methyliodide ... CH3PCH2 1.15 curve: 050.02 curve_name: methyliodide ... CH3PCH2 curve_x: 1.15 shortname: 050.02_1.15_methyliodide--CH3PCH2 geometry: NCIA_Rep739x5:050.02_115 reference_value: 0.009 group: Halogens tags: "I-P,scaling1.15,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 050.02 methyliodide ... CH3PCH2 1.25 curve: 050.02 curve_name: methyliodide ... CH3PCH2 curve_x: 1.25 shortname: 050.02_1.25_methyliodide--CH3PCH2 geometry: NCIA_Rep739x5:050.02_125 reference_value: -0.268 group: Halogens tags: "I-P,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 050.03 phosphine ... cyanogen iodide 1.00 curve: 050.03 curve_name: phosphine ... cyanogen iodide curve_x: 1.00 shortname: 050.03_1.00_phosphine--cyanogen_iodide geometry: NCIA_Rep739x5:050.03_100 reference_value: 2.599 group: Halogens tags: "I-P,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 050.03 phosphine ... cyanogen iodide 1.05 curve: 050.03 curve_name: phosphine ... cyanogen iodide curve_x: 1.05 shortname: 050.03_1.05_phosphine--cyanogen_iodide geometry: NCIA_Rep739x5:050.03_105 reference_value: 0.844 group: Halogens tags: "I-P,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 050.03 phosphine ... cyanogen iodide 1.10 curve: 050.03 curve_name: phosphine ... cyanogen iodide curve_x: 1.10 shortname: 050.03_1.10_phosphine--cyanogen_iodide geometry: NCIA_Rep739x5:050.03_110 reference_value: -0.126 group: Halogens tags: "I-P,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 050.03 phosphine ... cyanogen iodide 1.15 curve: 050.03 curve_name: phosphine ... cyanogen iodide curve_x: 1.15 shortname: 050.03_1.15_phosphine--cyanogen_iodide geometry: NCIA_Rep739x5:050.03_115 reference_value: -0.617 group: Halogens tags: "I-P,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 050.03 phosphine ... cyanogen iodide 1.25 curve: 050.03 curve_name: phosphine ... cyanogen iodide curve_x: 1.25 shortname: 050.03_1.25_phosphine--cyanogen_iodide geometry: NCIA_Rep739x5:050.03_125 reference_value: -0.876 group: Halogens tags: "I-P,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 050.04 phosphine ... methyliodide 1.00 curve: 050.04 curve_name: phosphine ... methyliodide curve_x: 1.00 shortname: 050.04_1.00_phosphine--methyliodide geometry: NCIA_Rep739x5:050.04_100 reference_value: 2.442 group: Halogens tags: "I-P,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 050.04 phosphine ... methyliodide 1.05 curve: 050.04 curve_name: phosphine ... methyliodide curve_x: 1.05 shortname: 050.04_1.05_phosphine--methyliodide geometry: NCIA_Rep739x5:050.04_105 reference_value: 1.155 group: Halogens tags: "I-P,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 050.04 phosphine ... methyliodide 1.10 curve: 050.04 curve_name: phosphine ... methyliodide curve_x: 1.10 shortname: 050.04_1.10_phosphine--methyliodide geometry: NCIA_Rep739x5:050.04_110 reference_value: 0.438 group: Halogens tags: "I-P,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 050.04 phosphine ... methyliodide 1.15 curve: 050.04 curve_name: phosphine ... methyliodide curve_x: 1.15 shortname: 050.04_1.15_phosphine--methyliodide geometry: NCIA_Rep739x5:050.04_115 reference_value: 0.061 group: Halogens tags: "I-P,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 050.04 phosphine ... methyliodide 1.25 curve: 050.04 curve_name: phosphine ... methyliodide curve_x: 1.25 shortname: 050.04_1.25_phosphine--methyliodide geometry: NCIA_Rep739x5:050.04_125 reference_value: -0.187 group: Halogens tags: "I-P,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 050.05 trimethylphosphine ... cyanogen iodide 1.00 curve: 050.05 curve_name: trimethylphosphine ... cyanogen iodide curve_x: 1.00 shortname: 050.05_1.00_trimethylphosphine--cyanogen_iodide geometry: NCIA_Rep739x5:050.05_100 reference_value: 2.906 group: Halogens tags: "I-P,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 050.05 trimethylphosphine ... cyanogen iodide 1.05 curve: 050.05 curve_name: trimethylphosphine ... cyanogen iodide curve_x: 1.05 shortname: 050.05_1.05_trimethylphosphine--cyanogen_iodide geometry: NCIA_Rep739x5:050.05_105 reference_value: 0.722 group: Halogens tags: "I-P,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 050.05 trimethylphosphine ... cyanogen iodide 1.10 curve: 050.05 curve_name: trimethylphosphine ... cyanogen iodide curve_x: 1.10 shortname: 050.05_1.10_trimethylphosphine--cyanogen_iodide geometry: NCIA_Rep739x5:050.05_110 reference_value: -0.514 group: Halogens tags: "I-P,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 050.05 trimethylphosphine ... cyanogen iodide 1.15 curve: 050.05 curve_name: trimethylphosphine ... cyanogen iodide curve_x: 1.15 shortname: 050.05_1.15_trimethylphosphine--cyanogen_iodide geometry: NCIA_Rep739x5:050.05_115 reference_value: -1.153 group: Halogens tags: "I-P,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 050.05 trimethylphosphine ... cyanogen iodide 1.25 curve: 050.05 curve_name: trimethylphosphine ... cyanogen iodide curve_x: 1.25 shortname: 050.05_1.25_trimethylphosphine--cyanogen_iodide geometry: NCIA_Rep739x5:050.05_125 reference_value: -1.492 group: Halogens tags: "I-P,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 050.06 trimethylphosphine ... methyliodide 1.00 curve: 050.06 curve_name: trimethylphosphine ... methyliodide curve_x: 1.00 shortname: 050.06_1.00_trimethylphosphine--methyliodide geometry: NCIA_Rep739x5:050.06_100 reference_value: 2.786 group: Halogens tags: "I-P,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 050.06 trimethylphosphine ... methyliodide 1.05 curve: 050.06 curve_name: trimethylphosphine ... methyliodide curve_x: 1.05 shortname: 050.06_1.05_trimethylphosphine--methyliodide geometry: NCIA_Rep739x5:050.06_105 reference_value: 1.388 group: Halogens tags: "I-P,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 050.06 trimethylphosphine ... methyliodide 1.10 curve: 050.06 curve_name: trimethylphosphine ... methyliodide curve_x: 1.10 shortname: 050.06_1.10_trimethylphosphine--methyliodide geometry: NCIA_Rep739x5:050.06_110 reference_value: 0.595 group: Halogens tags: "I-P,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 050.06 trimethylphosphine ... methyliodide 1.15 curve: 050.06 curve_name: trimethylphosphine ... methyliodide curve_x: 1.15 shortname: 050.06_1.15_trimethylphosphine--methyliodide geometry: NCIA_Rep739x5:050.06_115 reference_value: 0.168 group: Halogens tags: "I-P,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 050.06 trimethylphosphine ... methyliodide 1.25 curve: 050.06 curve_name: trimethylphosphine ... methyliodide curve_x: 1.25 shortname: 050.06_1.25_trimethylphosphine--methyliodide geometry: NCIA_Rep739x5:050.06_125 reference_value: -0.133 group: Halogens tags: "I-P,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 051.01 hydrogen sulfide ... cyanogen iodide 1.00 curve: 051.01 curve_name: hydrogen sulfide ... cyanogen iodide curve_x: 1.00 shortname: 051.01_1.00_hydrogen_sulfide--cyanogen_iodide geometry: NCIA_Rep739x5:051.01_100 reference_value: 2.301 group: Halogens tags: "I-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 051.01 hydrogen sulfide ... cyanogen iodide 1.05 curve: 051.01 curve_name: hydrogen sulfide ... cyanogen iodide curve_x: 1.05 shortname: 051.01_1.05_hydrogen_sulfide--cyanogen_iodide geometry: NCIA_Rep739x5:051.01_105 reference_value: 0.639 group: Halogens tags: "I-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 051.01 hydrogen sulfide ... cyanogen iodide 1.10 curve: 051.01 curve_name: hydrogen sulfide ... cyanogen iodide curve_x: 1.10 shortname: 051.01_1.10_hydrogen_sulfide--cyanogen_iodide geometry: NCIA_Rep739x5:051.01_110 reference_value: -0.248 group: Halogens tags: "I-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 051.01 hydrogen sulfide ... cyanogen iodide 1.15 curve: 051.01 curve_name: hydrogen sulfide ... cyanogen iodide curve_x: 1.15 shortname: 051.01_1.15_hydrogen_sulfide--cyanogen_iodide geometry: NCIA_Rep739x5:051.01_115 reference_value: -0.674 group: Halogens tags: "I-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 051.01 hydrogen sulfide ... cyanogen iodide 1.25 curve: 051.01 curve_name: hydrogen sulfide ... cyanogen iodide curve_x: 1.25 shortname: 051.01_1.25_hydrogen_sulfide--cyanogen_iodide geometry: NCIA_Rep739x5:051.01_125 reference_value: -0.862 group: Halogens tags: "I-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 051.02 methanethiol ... cyanogen iodide 1.00 curve: 051.02 curve_name: methanethiol ... cyanogen iodide curve_x: 1.00 shortname: 051.02_1.00_methanethiol--cyanogen_iodide geometry: NCIA_Rep739x5:051.02_100 reference_value: 2.387 group: Halogens tags: "I-S,scaling1.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 051.02 methanethiol ... cyanogen iodide 1.05 curve: 051.02 curve_name: methanethiol ... cyanogen iodide curve_x: 1.05 shortname: 051.02_1.05_methanethiol--cyanogen_iodide geometry: NCIA_Rep739x5:051.02_105 reference_value: 0.601 group: Halogens tags: "I-S,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 051.02 methanethiol ... cyanogen iodide 1.10 curve: 051.02 curve_name: methanethiol ... cyanogen iodide curve_x: 1.10 shortname: 051.02_1.10_methanethiol--cyanogen_iodide geometry: NCIA_Rep739x5:051.02_110 reference_value: -0.354 group: Halogens tags: "I-S,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 051.02 methanethiol ... cyanogen iodide 1.15 curve: 051.02 curve_name: methanethiol ... cyanogen iodide curve_x: 1.15 shortname: 051.02_1.15_methanethiol--cyanogen_iodide geometry: NCIA_Rep739x5:051.02_115 reference_value: -0.814 group: Halogens tags: "I-S,scaling1.15,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 051.02 methanethiol ... cyanogen iodide 1.25 curve: 051.02 curve_name: methanethiol ... cyanogen iodide curve_x: 1.25 shortname: 051.02_1.25_methanethiol--cyanogen_iodide geometry: NCIA_Rep739x5:051.02_125 reference_value: -1.009 group: Halogens tags: "I-S,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 051.03 methyliodide ... hydrogen sulfide 1.00 curve: 051.03 curve_name: methyliodide ... hydrogen sulfide curve_x: 1.00 shortname: 051.03_1.00_methyliodide--hydrogen_sulfide geometry: NCIA_Rep739x5:051.03_100 reference_value: 2.298 group: Halogens tags: "I-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 051.03 methyliodide ... hydrogen sulfide 1.05 curve: 051.03 curve_name: methyliodide ... hydrogen sulfide curve_x: 1.05 shortname: 051.03_1.05_methyliodide--hydrogen_sulfide geometry: NCIA_Rep739x5:051.03_105 reference_value: 0.946 group: Halogens tags: "I-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 051.03 methyliodide ... hydrogen sulfide 1.10 curve: 051.03 curve_name: methyliodide ... hydrogen sulfide curve_x: 1.10 shortname: 051.03_1.10_methyliodide--hydrogen_sulfide geometry: NCIA_Rep739x5:051.03_110 reference_value: 0.220 group: Halogens tags: "I-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 051.03 methyliodide ... hydrogen sulfide 1.15 curve: 051.03 curve_name: methyliodide ... hydrogen sulfide curve_x: 1.15 shortname: 051.03_1.15_methyliodide--hydrogen_sulfide geometry: NCIA_Rep739x5:051.03_115 reference_value: -0.141 group: Halogens tags: "I-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 051.03 methyliodide ... hydrogen sulfide 1.25 curve: 051.03 curve_name: methyliodide ... hydrogen sulfide curve_x: 1.25 shortname: 051.03_1.25_methyliodide--hydrogen_sulfide geometry: NCIA_Rep739x5:051.03_125 reference_value: -0.337 group: Halogens tags: "I-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 051.04 methyliodide ... methanethiol 1.00 curve: 051.04 curve_name: methyliodide ... methanethiol curve_x: 1.00 shortname: 051.04_1.00_methyliodide--methanethiol geometry: NCIA_Rep739x5:051.04_100 reference_value: 2.300 group: Halogens tags: "I-S,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 051.04 methyliodide ... methanethiol 1.05 curve: 051.04 curve_name: methyliodide ... methanethiol curve_x: 1.05 shortname: 051.04_1.05_methyliodide--methanethiol geometry: NCIA_Rep739x5:051.04_105 reference_value: 0.935 group: Halogens tags: "I-S,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 051.04 methyliodide ... methanethiol 1.10 curve: 051.04 curve_name: methyliodide ... methanethiol curve_x: 1.10 shortname: 051.04_1.10_methyliodide--methanethiol geometry: NCIA_Rep739x5:051.04_110 reference_value: 0.198 group: Halogens tags: "I-S,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 051.04 methyliodide ... methanethiol 1.15 curve: 051.04 curve_name: methyliodide ... methanethiol curve_x: 1.15 shortname: 051.04_1.15_methyliodide--methanethiol geometry: NCIA_Rep739x5:051.04_115 reference_value: -0.168 group: Halogens tags: "I-S,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 051.04 methyliodide ... methanethiol 1.25 curve: 051.04 curve_name: methyliodide ... methanethiol curve_x: 1.25 shortname: 051.04_1.25_methyliodide--methanethiol geometry: NCIA_Rep739x5:051.04_125 reference_value: -0.367 group: Halogens tags: "I-S,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 051.05 thioacetone ... cyanogen iodide 1.00 curve: 051.05 curve_name: thioacetone ... cyanogen iodide curve_x: 1.00 shortname: 051.05_1.00_thioacetone--cyanogen_iodide geometry: NCIA_Rep739x5:051.05_100 reference_value: 2.075 group: Halogens tags: "I-S,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 051.05 thioacetone ... cyanogen iodide 1.05 curve: 051.05 curve_name: thioacetone ... cyanogen iodide curve_x: 1.05 shortname: 051.05_1.05_thioacetone--cyanogen_iodide geometry: NCIA_Rep739x5:051.05_105 reference_value: 0.221 group: Halogens tags: "I-S,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 051.05 thioacetone ... cyanogen iodide 1.10 curve: 051.05 curve_name: thioacetone ... cyanogen iodide curve_x: 1.10 shortname: 051.05_1.10_thioacetone--cyanogen_iodide geometry: NCIA_Rep739x5:051.05_110 reference_value: -0.761 group: Halogens tags: "I-S,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 051.05 thioacetone ... cyanogen iodide 1.15 curve: 051.05 curve_name: thioacetone ... cyanogen iodide curve_x: 1.15 shortname: 051.05_1.15_thioacetone--cyanogen_iodide geometry: NCIA_Rep739x5:051.05_115 reference_value: -1.220 group: Halogens tags: "I-S,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 051.05 thioacetone ... cyanogen iodide 1.25 curve: 051.05 curve_name: thioacetone ... cyanogen iodide curve_x: 1.25 shortname: 051.05_1.25_thioacetone--cyanogen_iodide geometry: NCIA_Rep739x5:051.05_125 reference_value: -1.370 group: Halogens tags: "I-S,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 051.06 thioacetone ... methyliodide 1.00 curve: 051.06 curve_name: thioacetone ... methyliodide curve_x: 1.00 shortname: 051.06_1.00_thioacetone--methyliodide geometry: NCIA_Rep739x5:051.06_100 reference_value: 2.124 group: Halogens tags: "I-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 051.06 thioacetone ... methyliodide 1.05 curve: 051.06 curve_name: thioacetone ... methyliodide curve_x: 1.05 shortname: 051.06_1.05_thioacetone--methyliodide geometry: NCIA_Rep739x5:051.06_105 reference_value: 0.583 group: Halogens tags: "I-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 051.06 thioacetone ... methyliodide 1.10 curve: 051.06 curve_name: thioacetone ... methyliodide curve_x: 1.10 shortname: 051.06_1.10_thioacetone--methyliodide geometry: NCIA_Rep739x5:051.06_110 reference_value: -0.229 group: Halogens tags: "I-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 051.06 thioacetone ... methyliodide 1.15 curve: 051.06 curve_name: thioacetone ... methyliodide curve_x: 1.15 shortname: 051.06_1.15_thioacetone--methyliodide geometry: NCIA_Rep739x5:051.06_115 reference_value: -0.610 group: Halogens tags: "I-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 051.06 thioacetone ... methyliodide 1.25 curve: 051.06 curve_name: thioacetone ... methyliodide curve_x: 1.25 shortname: 051.06_1.25_thioacetone--methyliodide geometry: NCIA_Rep739x5:051.06_125 reference_value: -0.745 group: Halogens tags: "I-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 051.07 thiophene ... cyanogen iodide 1.00 curve: 051.07 curve_name: thiophene ... cyanogen iodide curve_x: 1.00 shortname: 051.07_1.00_thiophene--cyanogen_iodide geometry: NCIA_Rep739x5:051.07_100 reference_value: 2.422 group: Halogens tags: "I-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 051.07 thiophene ... cyanogen iodide 1.05 curve: 051.07 curve_name: thiophene ... cyanogen iodide curve_x: 1.05 shortname: 051.07_1.05_thiophene--cyanogen_iodide geometry: NCIA_Rep739x5:051.07_105 reference_value: 0.657 group: Halogens tags: "I-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 051.07 thiophene ... cyanogen iodide 1.10 curve: 051.07 curve_name: thiophene ... cyanogen iodide curve_x: 1.10 shortname: 051.07_1.10_thiophene--cyanogen_iodide geometry: NCIA_Rep739x5:051.07_110 reference_value: -0.290 group: Halogens tags: "I-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 051.07 thiophene ... cyanogen iodide 1.15 curve: 051.07 curve_name: thiophene ... cyanogen iodide curve_x: 1.15 shortname: 051.07_1.15_thiophene--cyanogen_iodide geometry: NCIA_Rep739x5:051.07_115 reference_value: -0.747 group: Halogens tags: "I-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 051.07 thiophene ... cyanogen iodide 1.25 curve: 051.07 curve_name: thiophene ... cyanogen iodide curve_x: 1.25 shortname: 051.07_1.25_thiophene--cyanogen_iodide geometry: NCIA_Rep739x5:051.07_125 reference_value: -0.945 group: Halogens tags: "I-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 051.08 thiophene ... methyliodide 1.00 curve: 051.08 curve_name: thiophene ... methyliodide curve_x: 1.00 shortname: 051.08_1.00_thiophene--methyliodide geometry: NCIA_Rep739x5:051.08_100 reference_value: 2.324 group: Halogens tags: "I-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 051.08 thiophene ... methyliodide 1.05 curve: 051.08 curve_name: thiophene ... methyliodide curve_x: 1.05 shortname: 051.08_1.05_thiophene--methyliodide geometry: NCIA_Rep739x5:051.08_105 reference_value: 0.774 group: Halogens tags: "I-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 051.08 thiophene ... methyliodide 1.10 curve: 051.08 curve_name: thiophene ... methyliodide curve_x: 1.10 shortname: 051.08_1.10_thiophene--methyliodide geometry: NCIA_Rep739x5:051.08_110 reference_value: -0.060 group: Halogens tags: "I-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 051.08 thiophene ... methyliodide 1.15 curve: 051.08 curve_name: thiophene ... methyliodide curve_x: 1.15 shortname: 051.08_1.15_thiophene--methyliodide geometry: NCIA_Rep739x5:051.08_115 reference_value: -0.468 group: Halogens tags: "I-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 051.08 thiophene ... methyliodide 1.25 curve: 051.08 curve_name: thiophene ... methyliodide curve_x: 1.25 shortname: 051.08_1.25_thiophene--methyliodide geometry: NCIA_Rep739x5:051.08_125 reference_value: -0.664 group: Halogens tags: "I-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 052.01 cyanogen iodide ... cyanogen fluoride 1.00 curve: 052.01 curve_name: cyanogen iodide ... cyanogen fluoride curve_x: 1.00 shortname: 052.01_1.00_cyanogen_iodide--cyanogen_fluoride geometry: NCIA_Rep739x5:052.01_100 reference_value: 2.309 group: Halogens tags: "I-F,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 052.01 cyanogen iodide ... cyanogen fluoride 1.05 curve: 052.01 curve_name: cyanogen iodide ... cyanogen fluoride curve_x: 1.05 shortname: 052.01_1.05_cyanogen_iodide--cyanogen_fluoride geometry: NCIA_Rep739x5:052.01_105 reference_value: 0.612 group: Halogens tags: "I-F,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 052.01 cyanogen iodide ... cyanogen fluoride 1.10 curve: 052.01 curve_name: cyanogen iodide ... cyanogen fluoride curve_x: 1.10 shortname: 052.01_1.10_cyanogen_iodide--cyanogen_fluoride geometry: NCIA_Rep739x5:052.01_110 reference_value: -0.312 group: Halogens tags: "I-F,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 052.01 cyanogen iodide ... cyanogen fluoride 1.15 curve: 052.01 curve_name: cyanogen iodide ... cyanogen fluoride curve_x: 1.15 shortname: 052.01_1.15_cyanogen_iodide--cyanogen_fluoride geometry: NCIA_Rep739x5:052.01_115 reference_value: -0.771 group: Halogens tags: "I-F,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 052.01 cyanogen iodide ... cyanogen fluoride 1.25 curve: 052.01 curve_name: cyanogen iodide ... cyanogen fluoride curve_x: 1.25 shortname: 052.01_1.25_cyanogen_iodide--cyanogen_fluoride geometry: NCIA_Rep739x5:052.01_125 reference_value: -0.998 group: Halogens tags: "I-F,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 052.02 methylfluoride ... cyanogen iodide 1.00 curve: 052.02 curve_name: methylfluoride ... cyanogen iodide curve_x: 1.00 shortname: 052.02_1.00_methylfluoride--cyanogen_iodide geometry: NCIA_Rep739x5:052.02_100 reference_value: 2.108 group: Halogens tags: "I-F,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 052.02 methylfluoride ... cyanogen iodide 1.05 curve: 052.02 curve_name: methylfluoride ... cyanogen iodide curve_x: 1.05 shortname: 052.02_1.05_methylfluoride--cyanogen_iodide geometry: NCIA_Rep739x5:052.02_105 reference_value: 0.844 group: Halogens tags: "I-F,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 052.02 methylfluoride ... cyanogen iodide 1.10 curve: 052.02 curve_name: methylfluoride ... cyanogen iodide curve_x: 1.10 shortname: 052.02_1.10_methylfluoride--cyanogen_iodide geometry: NCIA_Rep739x5:052.02_110 reference_value: 0.154 group: Halogens tags: "I-F,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 052.02 methylfluoride ... cyanogen iodide 1.15 curve: 052.02 curve_name: methylfluoride ... cyanogen iodide curve_x: 1.15 shortname: 052.02_1.15_methylfluoride--cyanogen_iodide geometry: NCIA_Rep739x5:052.02_115 reference_value: -0.188 group: Halogens tags: "I-F,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 052.02 methylfluoride ... cyanogen iodide 1.25 curve: 052.02 curve_name: methylfluoride ... cyanogen iodide curve_x: 1.25 shortname: 052.02_1.25_methylfluoride--cyanogen_iodide geometry: NCIA_Rep739x5:052.02_125 reference_value: -0.357 group: Halogens tags: "I-F,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 052.03 methyliodide ... cyanogen fluoride 1.00 curve: 052.03 curve_name: methyliodide ... cyanogen fluoride curve_x: 1.00 shortname: 052.03_1.00_methyliodide--cyanogen_fluoride geometry: NCIA_Rep739x5:052.03_100 reference_value: 2.096 group: Halogens tags: "I-F,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 052.03 methyliodide ... cyanogen fluoride 1.05 curve: 052.03 curve_name: methyliodide ... cyanogen fluoride curve_x: 1.05 shortname: 052.03_1.05_methyliodide--cyanogen_fluoride geometry: NCIA_Rep739x5:052.03_105 reference_value: 0.244 group: Halogens tags: "I-F,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 052.03 methyliodide ... cyanogen fluoride 1.10 curve: 052.03 curve_name: methyliodide ... cyanogen fluoride curve_x: 1.10 shortname: 052.03_1.10_methyliodide--cyanogen_fluoride geometry: NCIA_Rep739x5:052.03_110 reference_value: -0.758 group: Halogens tags: "I-F,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 052.03 methyliodide ... cyanogen fluoride 1.15 curve: 052.03 curve_name: methyliodide ... cyanogen fluoride curve_x: 1.15 shortname: 052.03_1.15_methyliodide--cyanogen_fluoride geometry: NCIA_Rep739x5:052.03_115 reference_value: -1.239 group: Halogens tags: "I-F,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 052.03 methyliodide ... cyanogen fluoride 1.25 curve: 052.03 curve_name: methyliodide ... cyanogen fluoride curve_x: 1.25 shortname: 052.03_1.25_methyliodide--cyanogen_fluoride geometry: NCIA_Rep739x5:052.03_125 reference_value: -1.413 group: Halogens tags: "I-F,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 052.04 methyliodide ... methylfluoride 1.00 curve: 052.04 curve_name: methyliodide ... methylfluoride curve_x: 1.00 shortname: 052.04_1.00_methyliodide--methylfluoride geometry: NCIA_Rep739x5:052.04_100 reference_value: 1.938 group: Halogens tags: "I-F,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 052.04 methyliodide ... methylfluoride 1.05 curve: 052.04 curve_name: methyliodide ... methylfluoride curve_x: 1.05 shortname: 052.04_1.05_methyliodide--methylfluoride geometry: NCIA_Rep739x5:052.04_105 reference_value: 0.508 group: Halogens tags: "I-F,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 052.04 methyliodide ... methylfluoride 1.10 curve: 052.04 curve_name: methyliodide ... methylfluoride curve_x: 1.10 shortname: 052.04_1.10_methyliodide--methylfluoride geometry: NCIA_Rep739x5:052.04_110 reference_value: -0.297 group: Halogens tags: "I-F,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 052.04 methyliodide ... methylfluoride 1.15 curve: 052.04 curve_name: methyliodide ... methylfluoride curve_x: 1.15 shortname: 052.04_1.15_methyliodide--methylfluoride geometry: NCIA_Rep739x5:052.04_115 reference_value: -0.719 group: Halogens tags: "I-F,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 052.04 methyliodide ... methylfluoride 1.25 curve: 052.04 curve_name: methyliodide ... methylfluoride curve_x: 1.25 shortname: 052.04_1.25_methyliodide--methylfluoride geometry: NCIA_Rep739x5:052.04_125 reference_value: -0.962 group: Halogens tags: "I-F,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 053.01 cyanogen iodide ... cyanogen chloride 1.00 curve: 053.01 curve_name: cyanogen iodide ... cyanogen chloride curve_x: 1.00 shortname: 053.01_1.00_cyanogen_iodide--cyanogen_chloride geometry: NCIA_Rep739x5:053.01_100 reference_value: 2.480 group: Halogens tags: "I-Cl,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 053.01 cyanogen iodide ... cyanogen chloride 1.05 curve: 053.01 curve_name: cyanogen iodide ... cyanogen chloride curve_x: 1.05 shortname: 053.01_1.05_cyanogen_iodide--cyanogen_chloride geometry: NCIA_Rep739x5:053.01_105 reference_value: 0.570 group: Halogens tags: "I-Cl,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 053.01 cyanogen iodide ... cyanogen chloride 1.10 curve: 053.01 curve_name: cyanogen iodide ... cyanogen chloride curve_x: 1.10 shortname: 053.01_1.10_cyanogen_iodide--cyanogen_chloride geometry: NCIA_Rep739x5:053.01_110 reference_value: -0.447 group: Halogens tags: "I-Cl,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 053.01 cyanogen iodide ... cyanogen chloride 1.15 curve: 053.01 curve_name: cyanogen iodide ... cyanogen chloride curve_x: 1.15 shortname: 053.01_1.15_cyanogen_iodide--cyanogen_chloride geometry: NCIA_Rep739x5:053.01_115 reference_value: -0.937 group: Halogens tags: "I-Cl,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 053.01 cyanogen iodide ... cyanogen chloride 1.25 curve: 053.01 curve_name: cyanogen iodide ... cyanogen chloride curve_x: 1.25 shortname: 053.01_1.25_cyanogen_iodide--cyanogen_chloride geometry: NCIA_Rep739x5:053.01_125 reference_value: -1.149 group: Halogens tags: "I-Cl,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 053.02 methylchloride ... cyanogen iodide 1.00 curve: 053.02 curve_name: methylchloride ... cyanogen iodide curve_x: 1.00 shortname: 053.02_1.00_methylchloride--cyanogen_iodide geometry: NCIA_Rep739x5:053.02_100 reference_value: 2.354 group: Halogens tags: "I-Cl,scaling1.00,cluster020,cluster050,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 053.02 methylchloride ... cyanogen iodide 1.05 curve: 053.02 curve_name: methylchloride ... cyanogen iodide curve_x: 1.05 shortname: 053.02_1.05_methylchloride--cyanogen_iodide geometry: NCIA_Rep739x5:053.02_105 reference_value: 0.732 group: Halogens tags: "I-Cl,scaling1.05,cluster020,cluster050,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 053.02 methylchloride ... cyanogen iodide 1.10 curve: 053.02 curve_name: methylchloride ... cyanogen iodide curve_x: 1.10 shortname: 053.02_1.10_methylchloride--cyanogen_iodide geometry: NCIA_Rep739x5:053.02_110 reference_value: -0.116 group: Halogens tags: "I-Cl,scaling1.10,cluster020,cluster050,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 053.02 methylchloride ... cyanogen iodide 1.15 curve: 053.02 curve_name: methylchloride ... cyanogen iodide curve_x: 1.15 shortname: 053.02_1.15_methylchloride--cyanogen_iodide geometry: NCIA_Rep739x5:053.02_115 reference_value: -0.511 group: Halogens tags: "I-Cl,scaling1.15,cluster020,cluster050,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 053.02 methylchloride ... cyanogen iodide 1.25 curve: 053.02 curve_name: methylchloride ... cyanogen iodide curve_x: 1.25 shortname: 053.02_1.25_methylchloride--cyanogen_iodide geometry: NCIA_Rep739x5:053.02_125 reference_value: -0.649 group: Halogens tags: "I-Cl,scaling1.25,cluster020,cluster050,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 053.03 methyliodide ... cyanogen chloride 1.00 curve: 053.03 curve_name: methyliodide ... cyanogen chloride curve_x: 1.00 shortname: 053.03_1.00_methyliodide--cyanogen_chloride geometry: NCIA_Rep739x5:053.03_100 reference_value: 2.216 group: Halogens tags: "I-Cl,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 053.03 methyliodide ... cyanogen chloride 1.05 curve: 053.03 curve_name: methyliodide ... cyanogen chloride curve_x: 1.05 shortname: 053.03_1.05_methyliodide--cyanogen_chloride geometry: NCIA_Rep739x5:053.03_105 reference_value: 0.491 group: Halogens tags: "I-Cl,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 053.03 methyliodide ... cyanogen chloride 1.10 curve: 053.03 curve_name: methyliodide ... cyanogen chloride curve_x: 1.10 shortname: 053.03_1.10_methyliodide--cyanogen_chloride geometry: NCIA_Rep739x5:053.03_110 reference_value: -0.409 group: Halogens tags: "I-Cl,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 053.03 methyliodide ... cyanogen chloride 1.15 curve: 053.03 curve_name: methyliodide ... cyanogen chloride curve_x: 1.15 shortname: 053.03_1.15_methyliodide--cyanogen_chloride geometry: NCIA_Rep739x5:053.03_115 reference_value: -0.824 group: Halogens tags: "I-Cl,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 053.03 methyliodide ... cyanogen chloride 1.25 curve: 053.03 curve_name: methyliodide ... cyanogen chloride curve_x: 1.25 shortname: 053.03_1.25_methyliodide--cyanogen_chloride geometry: NCIA_Rep739x5:053.03_125 reference_value: -0.954 group: Halogens tags: "I-Cl,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 053.04 methyliodide ... methylchloride 1.00 curve: 053.04 curve_name: methyliodide ... methylchloride curve_x: 1.00 shortname: 053.04_1.00_methyliodide--methylchloride geometry: NCIA_Rep739x5:053.04_100 reference_value: 2.075 group: Halogens tags: "I-Cl,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 053.04 methyliodide ... methylchloride 1.05 curve: 053.04 curve_name: methyliodide ... methylchloride curve_x: 1.05 shortname: 053.04_1.05_methyliodide--methylchloride geometry: NCIA_Rep739x5:053.04_105 reference_value: 0.516 group: Halogens tags: "I-Cl,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 053.04 methyliodide ... methylchloride 1.10 curve: 053.04 curve_name: methyliodide ... methylchloride curve_x: 1.10 shortname: 053.04_1.10_methyliodide--methylchloride geometry: NCIA_Rep739x5:053.04_110 reference_value: -0.319 group: Halogens tags: "I-Cl,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 053.04 methyliodide ... methylchloride 1.15 curve: 053.04 curve_name: methyliodide ... methylchloride curve_x: 1.15 shortname: 053.04_1.15_methyliodide--methylchloride geometry: NCIA_Rep739x5:053.04_115 reference_value: -0.721 group: Halogens tags: "I-Cl,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 053.04 methyliodide ... methylchloride 1.25 curve: 053.04 curve_name: methyliodide ... methylchloride curve_x: 1.25 shortname: 053.04_1.25_methyliodide--methylchloride geometry: NCIA_Rep739x5:053.04_125 reference_value: -0.901 group: Halogens tags: "I-Cl,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 054.01 cyanogen iodide ... cyanogen bromide 1.00 curve: 054.01 curve_name: cyanogen iodide ... cyanogen bromide curve_x: 1.00 shortname: 054.01_1.00_cyanogen_iodide--cyanogen_bromide geometry: NCIA_Rep739x5:054.01_100 reference_value: 2.321 group: Halogens tags: "I-Br,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 054.01 cyanogen iodide ... cyanogen bromide 1.05 curve: 054.01 curve_name: cyanogen iodide ... cyanogen bromide curve_x: 1.05 shortname: 054.01_1.05_cyanogen_iodide--cyanogen_bromide geometry: NCIA_Rep739x5:054.01_105 reference_value: 0.421 group: Halogens tags: "I-Br,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 054.01 cyanogen iodide ... cyanogen bromide 1.10 curve: 054.01 curve_name: cyanogen iodide ... cyanogen bromide curve_x: 1.10 shortname: 054.01_1.10_cyanogen_iodide--cyanogen_bromide geometry: NCIA_Rep739x5:054.01_110 reference_value: -0.581 group: Halogens tags: "I-Br,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 054.01 cyanogen iodide ... cyanogen bromide 1.15 curve: 054.01 curve_name: cyanogen iodide ... cyanogen bromide curve_x: 1.15 shortname: 054.01_1.15_cyanogen_iodide--cyanogen_bromide geometry: NCIA_Rep739x5:054.01_115 reference_value: -1.051 group: Halogens tags: "I-Br,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 054.01 cyanogen iodide ... cyanogen bromide 1.25 curve: 054.01 curve_name: cyanogen iodide ... cyanogen bromide curve_x: 1.25 shortname: 054.01_1.25_cyanogen_iodide--cyanogen_bromide geometry: NCIA_Rep739x5:054.01_125 reference_value: -1.231 group: Halogens tags: "I-Br,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 054.02 methylbromide ... cyanogen iodide 1.00 curve: 054.02 curve_name: methylbromide ... cyanogen iodide curve_x: 1.00 shortname: 054.02_1.00_methylbromide--cyanogen_iodide geometry: NCIA_Rep739x5:054.02_100 reference_value: 2.142 group: Halogens tags: "I-Br,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 054.02 methylbromide ... cyanogen iodide 1.05 curve: 054.02 curve_name: methylbromide ... cyanogen iodide curve_x: 1.05 shortname: 054.02_1.05_methylbromide--cyanogen_iodide geometry: NCIA_Rep739x5:054.02_105 reference_value: 0.555 group: Halogens tags: "I-Br,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 054.02 methylbromide ... cyanogen iodide 1.10 curve: 054.02 curve_name: methylbromide ... cyanogen iodide curve_x: 1.10 shortname: 054.02_1.10_methylbromide--cyanogen_iodide geometry: NCIA_Rep739x5:054.02_110 reference_value: -0.260 group: Halogens tags: "I-Br,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 054.02 methylbromide ... cyanogen iodide 1.15 curve: 054.02 curve_name: methylbromide ... cyanogen iodide curve_x: 1.15 shortname: 054.02_1.15_methylbromide--cyanogen_iodide geometry: NCIA_Rep739x5:054.02_115 reference_value: -0.627 group: Halogens tags: "I-Br,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 054.02 methylbromide ... cyanogen iodide 1.25 curve: 054.02 curve_name: methylbromide ... cyanogen iodide curve_x: 1.25 shortname: 054.02_1.25_methylbromide--cyanogen_iodide geometry: NCIA_Rep739x5:054.02_125 reference_value: -0.728 group: Halogens tags: "I-Br,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 054.03 methyliodide ... cyanogen bromide 1.00 curve: 054.03 curve_name: methyliodide ... cyanogen bromide curve_x: 1.00 shortname: 054.03_1.00_methyliodide--cyanogen_bromide geometry: NCIA_Rep739x5:054.03_100 reference_value: 2.084 group: Halogens tags: "I-Br,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 054.03 methyliodide ... cyanogen bromide 1.05 curve: 054.03 curve_name: methyliodide ... cyanogen bromide curve_x: 1.05 shortname: 054.03_1.05_methyliodide--cyanogen_bromide geometry: NCIA_Rep739x5:054.03_105 reference_value: 0.453 group: Halogens tags: "I-Br,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 054.03 methyliodide ... cyanogen bromide 1.10 curve: 054.03 curve_name: methyliodide ... cyanogen bromide curve_x: 1.10 shortname: 054.03_1.10_methyliodide--cyanogen_bromide geometry: NCIA_Rep739x5:054.03_110 reference_value: -0.383 group: Halogens tags: "I-Br,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 054.03 methyliodide ... cyanogen bromide 1.15 curve: 054.03 curve_name: methyliodide ... cyanogen bromide curve_x: 1.15 shortname: 054.03_1.15_methyliodide--cyanogen_bromide geometry: NCIA_Rep739x5:054.03_115 reference_value: -0.759 group: Halogens tags: "I-Br,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 054.03 methyliodide ... cyanogen bromide 1.25 curve: 054.03 curve_name: methyliodide ... cyanogen bromide curve_x: 1.25 shortname: 054.03_1.25_methyliodide--cyanogen_bromide geometry: NCIA_Rep739x5:054.03_125 reference_value: -0.857 group: Halogens tags: "I-Br,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 054.04 methyliodide ... methylbromide 1.00 curve: 054.04 curve_name: methyliodide ... methylbromide curve_x: 1.00 shortname: 054.04_1.00_methyliodide--methylbromide geometry: NCIA_Rep739x5:054.04_100 reference_value: 1.979 group: Halogens tags: "I-Br,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 054.04 methyliodide ... methylbromide 1.05 curve: 054.04 curve_name: methyliodide ... methylbromide curve_x: 1.05 shortname: 054.04_1.05_methyliodide--methylbromide geometry: NCIA_Rep739x5:054.04_105 reference_value: 0.473 group: Halogens tags: "I-Br,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 054.04 methyliodide ... methylbromide 1.10 curve: 054.04 curve_name: methyliodide ... methylbromide curve_x: 1.10 shortname: 054.04_1.10_methyliodide--methylbromide geometry: NCIA_Rep739x5:054.04_110 reference_value: -0.319 group: Halogens tags: "I-Br,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 054.04 methyliodide ... methylbromide 1.15 curve: 054.04 curve_name: methyliodide ... methylbromide curve_x: 1.15 shortname: 054.04_1.15_methyliodide--methylbromide geometry: NCIA_Rep739x5:054.04_115 reference_value: -0.693 group: Halogens tags: "I-Br,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 054.04 methyliodide ... methylbromide 1.25 curve: 054.04 curve_name: methyliodide ... methylbromide curve_x: 1.25 shortname: 054.04_1.25_methyliodide--methylbromide geometry: NCIA_Rep739x5:054.04_125 reference_value: -0.842 group: Halogens tags: "I-Br,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 055.01 cyanogen iodide ... cyanogen iodide 1.00 curve: 055.01 curve_name: cyanogen iodide ... cyanogen iodide curve_x: 1.00 shortname: 055.01_1.00_cyanogen_iodide--cyanogen_iodide geometry: NCIA_Rep739x5:055.01_100 reference_value: 2.616 group: Halogens tags: "I-I,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 055.01 cyanogen iodide ... cyanogen iodide 1.05 curve: 055.01 curve_name: cyanogen iodide ... cyanogen iodide curve_x: 1.05 shortname: 055.01_1.05_cyanogen_iodide--cyanogen_iodide geometry: NCIA_Rep739x5:055.01_105 reference_value: 0.511 group: Halogens tags: "I-I,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 055.01 cyanogen iodide ... cyanogen iodide 1.10 curve: 055.01 curve_name: cyanogen iodide ... cyanogen iodide curve_x: 1.10 shortname: 055.01_1.10_cyanogen_iodide--cyanogen_iodide geometry: NCIA_Rep739x5:055.01_110 reference_value: -0.600 group: Halogens tags: "I-I,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 055.01 cyanogen iodide ... cyanogen iodide 1.15 curve: 055.01 curve_name: cyanogen iodide ... cyanogen iodide curve_x: 1.15 shortname: 055.01_1.15_cyanogen_iodide--cyanogen_iodide geometry: NCIA_Rep739x5:055.01_115 reference_value: -1.128 group: Halogens tags: "I-I,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 055.01 cyanogen iodide ... cyanogen iodide 1.25 curve: 055.01 curve_name: cyanogen iodide ... cyanogen iodide curve_x: 1.25 shortname: 055.01_1.25_cyanogen_iodide--cyanogen_iodide geometry: NCIA_Rep739x5:055.01_125 reference_value: -1.337 group: Halogens tags: "I-I,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 055.02 methyliodide ... cyanogen iodide 1.00 curve: 055.02 curve_name: methyliodide ... cyanogen iodide curve_x: 1.00 shortname: 055.02_1.00_methyliodide--cyanogen_iodide geometry: NCIA_Rep739x5:055.02_100 reference_value: 2.366 group: Halogens tags: "I-I,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 055.02 methyliodide ... cyanogen iodide 1.05 curve: 055.02 curve_name: methyliodide ... cyanogen iodide curve_x: 1.05 shortname: 055.02_1.05_methyliodide--cyanogen_iodide geometry: NCIA_Rep739x5:055.02_105 reference_value: 0.612 group: Halogens tags: "I-I,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 055.02 methyliodide ... cyanogen iodide 1.10 curve: 055.02 curve_name: methyliodide ... cyanogen iodide curve_x: 1.10 shortname: 055.02_1.10_methyliodide--cyanogen_iodide geometry: NCIA_Rep739x5:055.02_110 reference_value: -0.297 group: Halogens tags: "I-I,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 055.02 methyliodide ... cyanogen iodide 1.15 curve: 055.02 curve_name: methyliodide ... cyanogen iodide curve_x: 1.15 shortname: 055.02_1.15_methyliodide--cyanogen_iodide geometry: NCIA_Rep739x5:055.02_115 reference_value: -0.709 group: Halogens tags: "I-I,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 055.02 methyliodide ... cyanogen iodide 1.25 curve: 055.02 curve_name: methyliodide ... cyanogen iodide curve_x: 1.25 shortname: 055.02_1.25_methyliodide--cyanogen_iodide geometry: NCIA_Rep739x5:055.02_125 reference_value: -0.832 group: Halogens tags: "I-I,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 055.03 methyliodide ... methyliodide 1.00 curve: 055.03 curve_name: methyliodide ... methyliodide curve_x: 1.00 shortname: 055.03_1.00_methyliodide--methyliodide geometry: NCIA_Rep739x5:055.03_100 reference_value: 2.167 group: Halogens tags: "I-I,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 055.03 methyliodide ... methyliodide 1.05 curve: 055.03 curve_name: methyliodide ... methyliodide curve_x: 1.05 shortname: 055.03_1.05_methyliodide--methyliodide geometry: NCIA_Rep739x5:055.03_105 reference_value: 0.567 group: Halogens tags: "I-I,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 055.03 methyliodide ... methyliodide 1.10 curve: 055.03 curve_name: methyliodide ... methyliodide curve_x: 1.10 shortname: 055.03_1.10_methyliodide--methyliodide geometry: NCIA_Rep739x5:055.03_110 reference_value: -0.275 group: Halogens tags: "I-I,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 055.03 methyliodide ... methyliodide 1.15 curve: 055.03 curve_name: methyliodide ... methyliodide curve_x: 1.15 shortname: 055.03_1.15_methyliodide--methyliodide geometry: NCIA_Rep739x5:055.03_115 reference_value: -0.672 group: Halogens tags: "I-I,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 055.03 methyliodide ... methyliodide 1.25 curve: 055.03 curve_name: methyliodide ... methyliodide curve_x: 1.25 shortname: 055.03_1.25_methyliodide--methyliodide geometry: NCIA_Rep739x5:055.03_125 reference_value: -0.829 group: Halogens tags: "I-I,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 056.01 helium ... borane(H) 1.00 curve: 056.01 curve_name: helium ... borane(H) curve_x: 1.00 shortname: 056.01_1.00_helium--borane_H geometry: NCIA_Rep739x5:056.01_100 reference_value: 2.238 group: NobleGases tags: "He-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 056.01 helium ... borane(H) 1.05 curve: 056.01 curve_name: helium ... borane(H) curve_x: 1.05 shortname: 056.01_1.05_helium--borane_H geometry: NCIA_Rep739x5:056.01_105 reference_value: 1.530 group: NobleGases tags: "He-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 056.01 helium ... borane(H) 1.10 curve: 056.01 curve_name: helium ... borane(H) curve_x: 1.10 shortname: 056.01_1.10_helium--borane_H geometry: NCIA_Rep739x5:056.01_110 reference_value: 1.032 group: NobleGases tags: "He-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 056.01 helium ... borane(H) 1.15 curve: 056.01 curve_name: helium ... borane(H) curve_x: 1.15 shortname: 056.01_1.15_helium--borane_H geometry: NCIA_Rep739x5:056.01_115 reference_value: 0.683 group: NobleGases tags: "He-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 056.01 helium ... borane(H) 1.25 curve: 056.01 curve_name: helium ... borane(H) curve_x: 1.25 shortname: 056.01_1.25_helium--borane_H geometry: NCIA_Rep739x5:056.01_125 reference_value: 0.274 group: NobleGases tags: "He-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 056.02 helium ... dihydrogen 1.00 curve: 056.02 curve_name: helium ... dihydrogen curve_x: 1.00 shortname: 056.02_1.00_helium--dihydrogen geometry: NCIA_Rep739x5:056.02_100 reference_value: 2.244 group: NobleGases tags: "He-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 056.02 helium ... dihydrogen 1.05 curve: 056.02 curve_name: helium ... dihydrogen curve_x: 1.05 shortname: 056.02_1.05_helium--dihydrogen geometry: NCIA_Rep739x5:056.02_105 reference_value: 1.543 group: NobleGases tags: "He-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 056.02 helium ... dihydrogen 1.10 curve: 056.02 curve_name: helium ... dihydrogen curve_x: 1.10 shortname: 056.02_1.10_helium--dihydrogen geometry: NCIA_Rep739x5:056.02_110 reference_value: 1.046 group: NobleGases tags: "He-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 056.02 helium ... dihydrogen 1.15 curve: 056.02 curve_name: helium ... dihydrogen curve_x: 1.15 shortname: 056.02_1.15_helium--dihydrogen geometry: NCIA_Rep739x5:056.02_115 reference_value: 0.697 group: NobleGases tags: "He-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 056.02 helium ... dihydrogen 1.25 curve: 056.02 curve_name: helium ... dihydrogen curve_x: 1.25 shortname: 056.02_1.25_helium--dihydrogen geometry: NCIA_Rep739x5:056.02_125 reference_value: 0.287 group: NobleGases tags: "He-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 056.03 helium ... ethyne(H) 1.00 curve: 056.03 curve_name: helium ... ethyne(H) curve_x: 1.00 shortname: 056.03_1.00_helium--ethyne_H geometry: NCIA_Rep739x5:056.03_100 reference_value: 2.365 group: NobleGases tags: "He-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 056.03 helium ... ethyne(H) 1.05 curve: 056.03 curve_name: helium ... ethyne(H) curve_x: 1.05 shortname: 056.03_1.05_helium--ethyne_H geometry: NCIA_Rep739x5:056.03_105 reference_value: 1.598 group: NobleGases tags: "He-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 056.03 helium ... ethyne(H) 1.10 curve: 056.03 curve_name: helium ... ethyne(H) curve_x: 1.10 shortname: 056.03_1.10_helium--ethyne_H geometry: NCIA_Rep739x5:056.03_110 reference_value: 1.056 group: NobleGases tags: "He-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 056.03 helium ... ethyne(H) 1.15 curve: 056.03 curve_name: helium ... ethyne(H) curve_x: 1.15 shortname: 056.03_1.15_helium--ethyne_H geometry: NCIA_Rep739x5:056.03_115 reference_value: 0.678 group: NobleGases tags: "He-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 056.03 helium ... ethyne(H) 1.25 curve: 056.03 curve_name: helium ... ethyne(H) curve_x: 1.25 shortname: 056.03_1.25_helium--ethyne_H geometry: NCIA_Rep739x5:056.03_125 reference_value: 0.238 group: NobleGases tags: "He-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 056.04 hydrogen fluoride ... helium 1.00 curve: 056.04 curve_name: hydrogen fluoride ... helium curve_x: 1.00 shortname: 056.04_1.00_hydrogen_fluoride--helium geometry: NCIA_Rep739x5:056.04_100 reference_value: 2.587 group: NobleGases tags: "He-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 056.04 hydrogen fluoride ... helium 1.05 curve: 056.04 curve_name: hydrogen fluoride ... helium curve_x: 1.05 shortname: 056.04_1.05_hydrogen_fluoride--helium geometry: NCIA_Rep739x5:056.04_105 reference_value: 1.763 group: NobleGases tags: "He-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 056.04 hydrogen fluoride ... helium 1.10 curve: 056.04 curve_name: hydrogen fluoride ... helium curve_x: 1.10 shortname: 056.04_1.10_hydrogen_fluoride--helium geometry: NCIA_Rep739x5:056.04_110 reference_value: 1.168 group: NobleGases tags: "He-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 056.04 hydrogen fluoride ... helium 1.15 curve: 056.04 curve_name: hydrogen fluoride ... helium curve_x: 1.15 shortname: 056.04_1.15_hydrogen_fluoride--helium geometry: NCIA_Rep739x5:056.04_115 reference_value: 0.745 group: NobleGases tags: "He-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 056.04 hydrogen fluoride ... helium 1.25 curve: 056.04 curve_name: hydrogen fluoride ... helium curve_x: 1.25 shortname: 056.04_1.25_hydrogen_fluoride--helium geometry: NCIA_Rep739x5:056.04_125 reference_value: 0.239 group: NobleGases tags: "He-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 056.05 methane(H) ... helium 1.00 curve: 056.05 curve_name: methane(H) ... helium curve_x: 1.00 shortname: 056.05_1.00_methane_H--helium geometry: NCIA_Rep739x5:056.05_100 reference_value: 2.262 group: NobleGases tags: "He-H,scaling1.00,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 056.05 methane(H) ... helium 1.05 curve: 056.05 curve_name: methane(H) ... helium curve_x: 1.05 shortname: 056.05_1.05_methane_H--helium geometry: NCIA_Rep739x5:056.05_105 reference_value: 1.546 group: NobleGases tags: "He-H,scaling1.05,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 056.05 methane(H) ... helium 1.10 curve: 056.05 curve_name: methane(H) ... helium curve_x: 1.10 shortname: 056.05_1.10_methane_H--helium geometry: NCIA_Rep739x5:056.05_110 reference_value: 1.040 group: NobleGases tags: "He-H,scaling1.10,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 056.05 methane(H) ... helium 1.15 curve: 056.05 curve_name: methane(H) ... helium curve_x: 1.15 shortname: 056.05_1.15_methane_H--helium geometry: NCIA_Rep739x5:056.05_115 reference_value: 0.685 group: NobleGases tags: "He-H,scaling1.15,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 056.05 methane(H) ... helium 1.25 curve: 056.05 curve_name: methane(H) ... helium curve_x: 1.25 shortname: 056.05_1.25_methane_H--helium geometry: NCIA_Rep739x5:056.05_125 reference_value: 0.268 group: NobleGases tags: "He-H,scaling1.25,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 057.01 methane(C) ... helium 1.00 curve: 057.01 curve_name: methane(C) ... helium curve_x: 1.00 shortname: 057.01_1.00_methane_C--helium geometry: NCIA_Rep739x5:057.01_100 reference_value: 1.911 group: NobleGases tags: "He-C,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 057.01 methane(C) ... helium 1.05 curve: 057.01 curve_name: methane(C) ... helium curve_x: 1.05 shortname: 057.01_1.05_methane_C--helium geometry: NCIA_Rep739x5:057.01_105 reference_value: 1.157 group: NobleGases tags: "He-C,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 057.01 methane(C) ... helium 1.10 curve: 057.01 curve_name: methane(C) ... helium curve_x: 1.10 shortname: 057.01_1.10_methane_C--helium geometry: NCIA_Rep739x5:057.01_110 reference_value: 0.668 group: NobleGases tags: "He-C,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 057.01 methane(C) ... helium 1.15 curve: 057.01 curve_name: methane(C) ... helium curve_x: 1.15 shortname: 057.01_1.15_methane_C--helium geometry: NCIA_Rep739x5:057.01_115 reference_value: 0.356 group: NobleGases tags: "He-C,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 057.01 methane(C) ... helium 1.25 curve: 057.01 curve_name: methane(C) ... helium curve_x: 1.25 shortname: 057.01_1.25_methane_C--helium geometry: NCIA_Rep739x5:057.01_125 reference_value: 0.044 group: NobleGases tags: "He-C,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 057.02 helium ... benzene 1.00 curve: 057.02 curve_name: helium ... benzene curve_x: 1.00 shortname: 057.02_1.00_helium--benzene geometry: NCIA_Rep739x5:057.02_100 reference_value: 2.115 group: NobleGases tags: "He-C,scaling1.00,cluster020,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 057.02 helium ... benzene 1.05 curve: 057.02 curve_name: helium ... benzene curve_x: 1.05 shortname: 057.02_1.05_helium--benzene geometry: NCIA_Rep739x5:057.02_105 reference_value: 1.243 group: NobleGases tags: "He-C,scaling1.05,cluster020,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 057.02 helium ... benzene 1.10 curve: 057.02 curve_name: helium ... benzene curve_x: 1.10 shortname: 057.02_1.10_helium--benzene geometry: NCIA_Rep739x5:057.02_110 reference_value: 0.686 group: NobleGases tags: "He-C,scaling1.10,cluster020,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 057.02 helium ... benzene 1.15 curve: 057.02 curve_name: helium ... benzene curve_x: 1.15 shortname: 057.02_1.15_helium--benzene geometry: NCIA_Rep739x5:057.02_115 reference_value: 0.336 group: NobleGases tags: "He-C,scaling1.15,cluster020,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 057.02 helium ... benzene 1.25 curve: 057.02 curve_name: helium ... benzene curve_x: 1.25 shortname: 057.02_1.25_helium--benzene geometry: NCIA_Rep739x5:057.02_125 reference_value: -0.004 group: NobleGases tags: "He-C,scaling1.25,cluster020,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 057.03 helium ... ethene 1.00 curve: 057.03 curve_name: helium ... ethene curve_x: 1.00 shortname: 057.03_1.00_helium--ethene geometry: NCIA_Rep739x5:057.03_100 reference_value: 2.138 group: NobleGases tags: "He-C,scaling1.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 057.03 helium ... ethene 1.05 curve: 057.03 curve_name: helium ... ethene curve_x: 1.05 shortname: 057.03_1.05_helium--ethene geometry: NCIA_Rep739x5:057.03_105 reference_value: 1.338 group: NobleGases tags: "He-C,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 057.03 helium ... ethene 1.10 curve: 057.03 curve_name: helium ... ethene curve_x: 1.10 shortname: 057.03_1.10_helium--ethene geometry: NCIA_Rep739x5:057.03_110 reference_value: 0.814 group: NobleGases tags: "He-C,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 057.03 helium ... ethene 1.15 curve: 057.03 curve_name: helium ... ethene curve_x: 1.15 shortname: 057.03_1.15_helium--ethene geometry: NCIA_Rep739x5:057.03_115 reference_value: 0.477 group: NobleGases tags: "He-C,scaling1.15,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 057.03 helium ... ethene 1.25 curve: 057.03 curve_name: helium ... ethene curve_x: 1.25 shortname: 057.03_1.25_helium--ethene geometry: NCIA_Rep739x5:057.03_125 reference_value: 0.127 group: NobleGases tags: "He-C,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 057.04 helium ... ethyne(C) 1.00 curve: 057.04 curve_name: helium ... ethyne(C) curve_x: 1.00 shortname: 057.04_1.00_helium--ethyne_C geometry: NCIA_Rep739x5:057.04_100 reference_value: 2.095 group: NobleGases tags: "He-C,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 057.04 helium ... ethyne(C) 1.05 curve: 057.04 curve_name: helium ... ethyne(C) curve_x: 1.05 shortname: 057.04_1.05_helium--ethyne_C geometry: NCIA_Rep739x5:057.04_105 reference_value: 1.287 group: NobleGases tags: "He-C,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 057.04 helium ... ethyne(C) 1.10 curve: 057.04 curve_name: helium ... ethyne(C) curve_x: 1.10 shortname: 057.04_1.10_helium--ethyne_C geometry: NCIA_Rep739x5:057.04_110 reference_value: 0.766 group: NobleGases tags: "He-C,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 057.04 helium ... ethyne(C) 1.15 curve: 057.04 curve_name: helium ... ethyne(C) curve_x: 1.15 shortname: 057.04_1.15_helium--ethyne_C geometry: NCIA_Rep739x5:057.04_115 reference_value: 0.436 group: NobleGases tags: "He-C,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 057.04 helium ... ethyne(C) 1.25 curve: 057.04 curve_name: helium ... ethyne(C) curve_x: 1.25 shortname: 057.04_1.25_helium--ethyne_C geometry: NCIA_Rep739x5:057.04_125 reference_value: 0.104 group: NobleGases tags: "He-C,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 058.01 helium ... ammonia 1.00 curve: 058.01 curve_name: helium ... ammonia curve_x: 1.00 shortname: 058.01_1.00_helium--ammonia geometry: NCIA_Rep739x5:058.01_100 reference_value: 2.215 group: NobleGases tags: "He-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 058.01 helium ... ammonia 1.05 curve: 058.01 curve_name: helium ... ammonia curve_x: 1.05 shortname: 058.01_1.05_helium--ammonia geometry: NCIA_Rep739x5:058.01_105 reference_value: 1.377 group: NobleGases tags: "He-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 058.01 helium ... ammonia 1.10 curve: 058.01 curve_name: helium ... ammonia curve_x: 1.10 shortname: 058.01_1.10_helium--ammonia geometry: NCIA_Rep739x5:058.01_110 reference_value: 0.837 group: NobleGases tags: "He-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 058.01 helium ... ammonia 1.15 curve: 058.01 curve_name: helium ... ammonia curve_x: 1.15 shortname: 058.01_1.15_helium--ammonia geometry: NCIA_Rep739x5:058.01_115 reference_value: 0.492 group: NobleGases tags: "He-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 058.01 helium ... ammonia 1.25 curve: 058.01 curve_name: helium ... ammonia curve_x: 1.25 shortname: 058.01_1.25_helium--ammonia geometry: NCIA_Rep739x5:058.01_125 reference_value: 0.140 group: NobleGases tags: "He-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 058.02 hydrogen cyanide ... helium 1.00 curve: 058.02 curve_name: hydrogen cyanide ... helium curve_x: 1.00 shortname: 058.02_1.00_hydrogen_cyanide--helium geometry: NCIA_Rep739x5:058.02_100 reference_value: 2.082 group: NobleGases tags: "He-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 058.02 hydrogen cyanide ... helium 1.05 curve: 058.02 curve_name: hydrogen cyanide ... helium curve_x: 1.05 shortname: 058.02_1.05_hydrogen_cyanide--helium geometry: NCIA_Rep739x5:058.02_105 reference_value: 1.231 group: NobleGases tags: "He-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 058.02 hydrogen cyanide ... helium 1.10 curve: 058.02 curve_name: hydrogen cyanide ... helium curve_x: 1.10 shortname: 058.02_1.10_hydrogen_cyanide--helium geometry: NCIA_Rep739x5:058.02_110 reference_value: 0.700 group: NobleGases tags: "He-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 058.02 hydrogen cyanide ... helium 1.15 curve: 058.02 curve_name: hydrogen cyanide ... helium curve_x: 1.15 shortname: 058.02_1.15_hydrogen_cyanide--helium geometry: NCIA_Rep739x5:058.02_115 reference_value: 0.375 group: NobleGases tags: "He-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 058.02 hydrogen cyanide ... helium 1.25 curve: 058.02 curve_name: hydrogen cyanide ... helium curve_x: 1.25 shortname: 058.02_1.25_hydrogen_cyanide--helium geometry: NCIA_Rep739x5:058.02_125 reference_value: 0.065 group: NobleGases tags: "He-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 058.03 methylamine ... helium 1.00 curve: 058.03 curve_name: methylamine ... helium curve_x: 1.00 shortname: 058.03_1.00_methylamine--helium geometry: NCIA_Rep739x5:058.03_100 reference_value: 2.263 group: NobleGases tags: "He-N,scaling1.00,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 058.03 methylamine ... helium 1.05 curve: 058.03 curve_name: methylamine ... helium curve_x: 1.05 shortname: 058.03_1.05_methylamine--helium geometry: NCIA_Rep739x5:058.03_105 reference_value: 1.406 group: NobleGases tags: "He-N,scaling1.05,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 058.03 methylamine ... helium 1.10 curve: 058.03 curve_name: methylamine ... helium curve_x: 1.10 shortname: 058.03_1.10_methylamine--helium geometry: NCIA_Rep739x5:058.03_110 reference_value: 0.853 group: NobleGases tags: "He-N,scaling1.10,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 058.03 methylamine ... helium 1.15 curve: 058.03 curve_name: methylamine ... helium curve_x: 1.15 shortname: 058.03_1.15_methylamine--helium geometry: NCIA_Rep739x5:058.03_115 reference_value: 0.499 group: NobleGases tags: "He-N,scaling1.15,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 058.03 methylamine ... helium 1.25 curve: 058.03 curve_name: methylamine ... helium curve_x: 1.25 shortname: 058.03_1.25_methylamine--helium geometry: NCIA_Rep739x5:058.03_125 reference_value: 0.136 group: NobleGases tags: "He-N,scaling1.25,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 058.04 nitromethane ... helium 1.00 curve: 058.04 curve_name: nitromethane ... helium curve_x: 1.00 shortname: 058.04_1.00_nitromethane--helium geometry: NCIA_Rep739x5:058.04_100 reference_value: 1.609 group: NobleGases tags: "He-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 058.04 nitromethane ... helium 1.05 curve: 058.04 curve_name: nitromethane ... helium curve_x: 1.05 shortname: 058.04_1.05_nitromethane--helium geometry: NCIA_Rep739x5:058.04_105 reference_value: 0.765 group: NobleGases tags: "He-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 058.04 nitromethane ... helium 1.10 curve: 058.04 curve_name: nitromethane ... helium curve_x: 1.10 shortname: 058.04_1.10_nitromethane--helium geometry: NCIA_Rep739x5:058.04_110 reference_value: 0.265 group: NobleGases tags: "He-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 058.04 nitromethane ... helium 1.15 curve: 058.04 curve_name: nitromethane ... helium curve_x: 1.15 shortname: 058.04_1.15_nitromethane--helium geometry: NCIA_Rep739x5:058.04_115 reference_value: -0.016 group: NobleGases tags: "He-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 058.04 nitromethane ... helium 1.25 curve: 058.04 curve_name: nitromethane ... helium curve_x: 1.25 shortname: 058.04_1.25_nitromethane--helium geometry: NCIA_Rep739x5:058.04_125 reference_value: -0.232 group: NobleGases tags: "He-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 058.05 pyridine ... helium 1.00 curve: 058.05 curve_name: pyridine ... helium curve_x: 1.00 shortname: 058.05_1.00_pyridine--helium geometry: NCIA_Rep739x5:058.05_100 reference_value: 2.298 group: NobleGases tags: "He-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 058.05 pyridine ... helium 1.05 curve: 058.05 curve_name: pyridine ... helium curve_x: 1.05 shortname: 058.05_1.05_pyridine--helium geometry: NCIA_Rep739x5:058.05_105 reference_value: 1.407 group: NobleGases tags: "He-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 058.05 pyridine ... helium 1.10 curve: 058.05 curve_name: pyridine ... helium curve_x: 1.10 shortname: 058.05_1.10_pyridine--helium geometry: NCIA_Rep739x5:058.05_110 reference_value: 0.836 group: NobleGases tags: "He-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 058.05 pyridine ... helium 1.15 curve: 058.05 curve_name: pyridine ... helium curve_x: 1.15 shortname: 058.05_1.15_pyridine--helium geometry: NCIA_Rep739x5:058.05_115 reference_value: 0.474 group: NobleGases tags: "He-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 058.05 pyridine ... helium 1.25 curve: 058.05 curve_name: pyridine ... helium curve_x: 1.25 shortname: 058.05_1.25_pyridine--helium geometry: NCIA_Rep739x5:058.05_125 reference_value: 0.109 group: NobleGases tags: "He-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 059.01 helium ... acetone 1.00 curve: 059.01 curve_name: helium ... acetone curve_x: 1.00 shortname: 059.01_1.00_helium--acetone geometry: NCIA_Rep739x5:059.01_100 reference_value: 1.983 group: NobleGases tags: "He-O,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 059.01 helium ... acetone 1.05 curve: 059.01 curve_name: helium ... acetone curve_x: 1.05 shortname: 059.01_1.05_helium--acetone geometry: NCIA_Rep739x5:059.01_105 reference_value: 1.123 group: NobleGases tags: "He-O,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 059.01 helium ... acetone 1.10 curve: 059.01 curve_name: helium ... acetone curve_x: 1.10 shortname: 059.01_1.10_helium--acetone geometry: NCIA_Rep739x5:059.01_110 reference_value: 0.596 group: NobleGases tags: "He-O,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 059.01 helium ... acetone 1.15 curve: 059.01 curve_name: helium ... acetone curve_x: 1.15 shortname: 059.01_1.15_helium--acetone geometry: NCIA_Rep739x5:059.01_115 reference_value: 0.279 group: NobleGases tags: "He-O,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 059.01 helium ... acetone 1.25 curve: 059.01 curve_name: helium ... acetone curve_x: 1.25 shortname: 059.01_1.25_helium--acetone geometry: NCIA_Rep739x5:059.01_125 reference_value: -0.011 group: NobleGases tags: "He-O,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 059.02 helium ... furan 1.00 curve: 059.02 curve_name: helium ... furan curve_x: 1.00 shortname: 059.02_1.00_helium--furan geometry: NCIA_Rep739x5:059.02_100 reference_value: 2.112 group: NobleGases tags: "He-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 059.02 helium ... furan 1.05 curve: 059.02 curve_name: helium ... furan curve_x: 1.05 shortname: 059.02_1.05_helium--furan geometry: NCIA_Rep739x5:059.02_105 reference_value: 1.228 group: NobleGases tags: "He-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 059.02 helium ... furan 1.10 curve: 059.02 curve_name: helium ... furan curve_x: 1.10 shortname: 059.02_1.10_helium--furan geometry: NCIA_Rep739x5:059.02_110 reference_value: 0.680 group: NobleGases tags: "He-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 059.02 helium ... furan 1.15 curve: 059.02 curve_name: helium ... furan curve_x: 1.15 shortname: 059.02_1.15_helium--furan geometry: NCIA_Rep739x5:059.02_115 reference_value: 0.345 group: NobleGases tags: "He-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 059.02 helium ... furan 1.25 curve: 059.02 curve_name: helium ... furan curve_x: 1.25 shortname: 059.02_1.25_helium--furan geometry: NCIA_Rep739x5:059.02_125 reference_value: 0.028 group: NobleGases tags: "He-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 059.03 methanol ... helium 1.00 curve: 059.03 curve_name: methanol ... helium curve_x: 1.00 shortname: 059.03_1.00_methanol--helium geometry: NCIA_Rep739x5:059.03_100 reference_value: 2.117 group: NobleGases tags: "He-O,scaling1.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 059.03 methanol ... helium 1.05 curve: 059.03 curve_name: methanol ... helium curve_x: 1.05 shortname: 059.03_1.05_methanol--helium geometry: NCIA_Rep739x5:059.03_105 reference_value: 1.245 group: NobleGases tags: "He-O,scaling1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 059.03 methanol ... helium 1.10 curve: 059.03 curve_name: methanol ... helium curve_x: 1.10 shortname: 059.03_1.10_methanol--helium geometry: NCIA_Rep739x5:059.03_110 reference_value: 0.699 group: NobleGases tags: "He-O,scaling1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 059.03 methanol ... helium 1.15 curve: 059.03 curve_name: methanol ... helium curve_x: 1.15 shortname: 059.03_1.15_methanol--helium geometry: NCIA_Rep739x5:059.03_115 reference_value: 0.363 group: NobleGases tags: "He-O,scaling1.15,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 059.03 methanol ... helium 1.25 curve: 059.03 curve_name: methanol ... helium curve_x: 1.25 shortname: 059.03_1.25_methanol--helium geometry: NCIA_Rep739x5:059.03_125 reference_value: 0.043 group: NobleGases tags: "He-O,scaling1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 059.04 water ... helium 1.00 curve: 059.04 curve_name: water ... helium curve_x: 1.00 shortname: 059.04_1.00_water--helium geometry: NCIA_Rep739x5:059.04_100 reference_value: 2.106 group: NobleGases tags: "He-O,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 059.04 water ... helium 1.05 curve: 059.04 curve_name: water ... helium curve_x: 1.05 shortname: 059.04_1.05_water--helium geometry: NCIA_Rep739x5:059.04_105 reference_value: 1.243 group: NobleGases tags: "He-O,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 059.04 water ... helium 1.10 curve: 059.04 curve_name: water ... helium curve_x: 1.10 shortname: 059.04_1.10_water--helium geometry: NCIA_Rep739x5:059.04_110 reference_value: 0.704 group: NobleGases tags: "He-O,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 059.04 water ... helium 1.15 curve: 059.04 curve_name: water ... helium curve_x: 1.15 shortname: 059.04_1.15_water--helium geometry: NCIA_Rep739x5:059.04_115 reference_value: 0.374 group: NobleGases tags: "He-O,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 059.04 water ... helium 1.25 curve: 059.04 curve_name: water ... helium curve_x: 1.25 shortname: 059.04_1.25_water--helium geometry: NCIA_Rep739x5:059.04_125 reference_value: 0.059 group: NobleGases tags: "He-O,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 060.01 helium ... CH3PCH2 1.00 curve: 060.01 curve_name: helium ... CH3PCH2 curve_x: 1.00 shortname: 060.01_1.00_helium--CH3PCH2 geometry: NCIA_Rep739x5:060.01_100 reference_value: 2.361 group: NobleGases tags: "He-P,scaling1.00,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 060.01 helium ... CH3PCH2 1.05 curve: 060.01 curve_name: helium ... CH3PCH2 curve_x: 1.05 shortname: 060.01_1.05_helium--CH3PCH2 geometry: NCIA_Rep739x5:060.01_105 reference_value: 1.430 group: NobleGases tags: "He-P,scaling1.05,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 060.01 helium ... CH3PCH2 1.10 curve: 060.01 curve_name: helium ... CH3PCH2 curve_x: 1.10 shortname: 060.01_1.10_helium--CH3PCH2 geometry: NCIA_Rep739x5:060.01_110 reference_value: 0.843 group: NobleGases tags: "He-P,scaling1.10,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 060.01 helium ... CH3PCH2 1.15 curve: 060.01 curve_name: helium ... CH3PCH2 curve_x: 1.15 shortname: 060.01_1.15_helium--CH3PCH2 geometry: NCIA_Rep739x5:060.01_115 reference_value: 0.478 group: NobleGases tags: "He-P,scaling1.15,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 060.01 helium ... CH3PCH2 1.25 curve: 060.01 curve_name: helium ... CH3PCH2 curve_x: 1.25 shortname: 060.01_1.25_helium--CH3PCH2 geometry: NCIA_Rep739x5:060.01_125 reference_value: 0.119 group: NobleGases tags: "He-P,scaling1.25,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 060.02 phosphine ... helium 1.00 curve: 060.02 curve_name: phosphine ... helium curve_x: 1.00 shortname: 060.02_1.00_phosphine--helium geometry: NCIA_Rep739x5:060.02_100 reference_value: 2.309 group: NobleGases tags: "He-P,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 060.02 phosphine ... helium 1.05 curve: 060.02 curve_name: phosphine ... helium curve_x: 1.05 shortname: 060.02_1.05_phosphine--helium geometry: NCIA_Rep739x5:060.02_105 reference_value: 1.394 group: NobleGases tags: "He-P,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 060.02 phosphine ... helium 1.10 curve: 060.02 curve_name: phosphine ... helium curve_x: 1.10 shortname: 060.02_1.10_phosphine--helium geometry: NCIA_Rep739x5:060.02_110 reference_value: 0.819 group: NobleGases tags: "He-P,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 060.02 phosphine ... helium 1.15 curve: 060.02 curve_name: phosphine ... helium curve_x: 1.15 shortname: 060.02_1.15_phosphine--helium geometry: NCIA_Rep739x5:060.02_115 reference_value: 0.462 group: NobleGases tags: "He-P,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 060.02 phosphine ... helium 1.25 curve: 060.02 curve_name: phosphine ... helium curve_x: 1.25 shortname: 060.02_1.25_phosphine--helium geometry: NCIA_Rep739x5:060.02_125 reference_value: 0.116 group: NobleGases tags: "He-P,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 060.03 trimethylphosphine ... helium 1.00 curve: 060.03 curve_name: trimethylphosphine ... helium curve_x: 1.00 shortname: 060.03_1.00_trimethylphosphine--helium geometry: NCIA_Rep739x5:060.03_100 reference_value: 2.310 group: NobleGases tags: "He-P,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 060.03 trimethylphosphine ... helium 1.05 curve: 060.03 curve_name: trimethylphosphine ... helium curve_x: 1.05 shortname: 060.03_1.05_trimethylphosphine--helium geometry: NCIA_Rep739x5:060.03_105 reference_value: 1.414 group: NobleGases tags: "He-P,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 060.03 trimethylphosphine ... helium 1.10 curve: 060.03 curve_name: trimethylphosphine ... helium curve_x: 1.10 shortname: 060.03_1.10_trimethylphosphine--helium geometry: NCIA_Rep739x5:060.03_110 reference_value: 0.845 group: NobleGases tags: "He-P,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 060.03 trimethylphosphine ... helium 1.15 curve: 060.03 curve_name: trimethylphosphine ... helium curve_x: 1.15 shortname: 060.03_1.15_trimethylphosphine--helium geometry: NCIA_Rep739x5:060.03_115 reference_value: 0.487 group: NobleGases tags: "He-P,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 060.03 trimethylphosphine ... helium 1.25 curve: 060.03 curve_name: trimethylphosphine ... helium curve_x: 1.25 shortname: 060.03_1.25_trimethylphosphine--helium geometry: NCIA_Rep739x5:060.03_125 reference_value: 0.131 group: NobleGases tags: "He-P,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 061.01 hydrogen sulfide ... helium 1.00 curve: 061.01 curve_name: hydrogen sulfide ... helium curve_x: 1.00 shortname: 061.01_1.00_hydrogen_sulfide--helium geometry: NCIA_Rep739x5:061.01_100 reference_value: 2.212 group: NobleGases tags: "He-S,scaling1.00,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 061.01 hydrogen sulfide ... helium 1.05 curve: 061.01 curve_name: hydrogen sulfide ... helium curve_x: 1.05 shortname: 061.01_1.05_hydrogen_sulfide--helium geometry: NCIA_Rep739x5:061.01_105 reference_value: 1.280 group: NobleGases tags: "He-S,scaling1.05,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 061.01 hydrogen sulfide ... helium 1.10 curve: 061.01 curve_name: hydrogen sulfide ... helium curve_x: 1.10 shortname: 061.01_1.10_hydrogen_sulfide--helium geometry: NCIA_Rep739x5:061.01_110 reference_value: 0.707 group: NobleGases tags: "He-S,scaling1.10,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 061.01 hydrogen sulfide ... helium 1.15 curve: 061.01 curve_name: hydrogen sulfide ... helium curve_x: 1.15 shortname: 061.01_1.15_hydrogen_sulfide--helium geometry: NCIA_Rep739x5:061.01_115 reference_value: 0.364 group: NobleGases tags: "He-S,scaling1.15,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 061.01 hydrogen sulfide ... helium 1.25 curve: 061.01 curve_name: hydrogen sulfide ... helium curve_x: 1.25 shortname: 061.01_1.25_hydrogen_sulfide--helium geometry: NCIA_Rep739x5:061.01_125 reference_value: 0.049 group: NobleGases tags: "He-S,scaling1.25,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 061.02 methanethiol ... helium 1.00 curve: 061.02 curve_name: methanethiol ... helium curve_x: 1.00 shortname: 061.02_1.00_methanethiol--helium geometry: NCIA_Rep739x5:061.02_100 reference_value: 2.247 group: NobleGases tags: "He-S,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 061.02 methanethiol ... helium 1.05 curve: 061.02 curve_name: methanethiol ... helium curve_x: 1.05 shortname: 061.02_1.05_methanethiol--helium geometry: NCIA_Rep739x5:061.02_105 reference_value: 1.307 group: NobleGases tags: "He-S,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 061.02 methanethiol ... helium 1.10 curve: 061.02 curve_name: methanethiol ... helium curve_x: 1.10 shortname: 061.02_1.10_methanethiol--helium geometry: NCIA_Rep739x5:061.02_110 reference_value: 0.727 group: NobleGases tags: "He-S,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 061.02 methanethiol ... helium 1.15 curve: 061.02 curve_name: methanethiol ... helium curve_x: 1.15 shortname: 061.02_1.15_methanethiol--helium geometry: NCIA_Rep739x5:061.02_115 reference_value: 0.377 group: NobleGases tags: "He-S,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 061.02 methanethiol ... helium 1.25 curve: 061.02 curve_name: methanethiol ... helium curve_x: 1.25 shortname: 061.02_1.25_methanethiol--helium geometry: NCIA_Rep739x5:061.02_125 reference_value: 0.052 group: NobleGases tags: "He-S,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 061.03 thioacetone ... helium 1.00 curve: 061.03 curve_name: thioacetone ... helium curve_x: 1.00 shortname: 061.03_1.00_thioacetone--helium geometry: NCIA_Rep739x5:061.03_100 reference_value: 2.129 group: NobleGases tags: "He-S,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 061.03 thioacetone ... helium 1.05 curve: 061.03 curve_name: thioacetone ... helium curve_x: 1.05 shortname: 061.03_1.05_thioacetone--helium geometry: NCIA_Rep739x5:061.03_105 reference_value: 1.208 group: NobleGases tags: "He-S,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 061.03 thioacetone ... helium 1.10 curve: 061.03 curve_name: thioacetone ... helium curve_x: 1.10 shortname: 061.03_1.10_thioacetone--helium geometry: NCIA_Rep739x5:061.03_110 reference_value: 0.645 group: NobleGases tags: "He-S,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 061.03 thioacetone ... helium 1.15 curve: 061.03 curve_name: thioacetone ... helium curve_x: 1.15 shortname: 061.03_1.15_thioacetone--helium geometry: NCIA_Rep739x5:061.03_115 reference_value: 0.308 group: NobleGases tags: "He-S,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 061.03 thioacetone ... helium 1.25 curve: 061.03 curve_name: thioacetone ... helium curve_x: 1.25 shortname: 061.03_1.25_thioacetone--helium geometry: NCIA_Rep739x5:061.03_125 reference_value: 0.003 group: NobleGases tags: "He-S,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 061.04 thiophene ... helium 1.00 curve: 061.04 curve_name: thiophene ... helium curve_x: 1.00 shortname: 061.04_1.00_thiophene--helium geometry: NCIA_Rep739x5:061.04_100 reference_value: 2.199 group: NobleGases tags: "He-S,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 061.04 thiophene ... helium 1.05 curve: 061.04 curve_name: thiophene ... helium curve_x: 1.05 shortname: 061.04_1.05_thiophene--helium geometry: NCIA_Rep739x5:061.04_105 reference_value: 1.268 group: NobleGases tags: "He-S,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 061.04 thiophene ... helium 1.10 curve: 061.04 curve_name: thiophene ... helium curve_x: 1.10 shortname: 061.04_1.10_thiophene--helium geometry: NCIA_Rep739x5:061.04_110 reference_value: 0.699 group: NobleGases tags: "He-S,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 061.04 thiophene ... helium 1.15 curve: 061.04 curve_name: thiophene ... helium curve_x: 1.15 shortname: 061.04_1.15_thiophene--helium geometry: NCIA_Rep739x5:061.04_115 reference_value: 0.357 group: NobleGases tags: "He-S,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 061.04 thiophene ... helium 1.25 curve: 061.04 curve_name: thiophene ... helium curve_x: 1.25 shortname: 061.04_1.25_thiophene--helium geometry: NCIA_Rep739x5:061.04_125 reference_value: 0.042 group: NobleGases tags: "He-S,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 062.01 helium ... cyanogen fluoride 1.00 curve: 062.01 curve_name: helium ... cyanogen fluoride curve_x: 1.00 shortname: 062.01_1.00_helium--cyanogen_fluoride geometry: NCIA_Rep739x5:062.01_100 reference_value: 1.914 group: NobleGases tags: "He-F,scaling1.00,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 062.01 helium ... cyanogen fluoride 1.05 curve: 062.01 curve_name: helium ... cyanogen fluoride curve_x: 1.05 shortname: 062.01_1.05_helium--cyanogen_fluoride geometry: NCIA_Rep739x5:062.01_105 reference_value: 1.044 group: NobleGases tags: "He-F,scaling1.05,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 062.01 helium ... cyanogen fluoride 1.10 curve: 062.01 curve_name: helium ... cyanogen fluoride curve_x: 1.10 shortname: 062.01_1.10_helium--cyanogen_fluoride geometry: NCIA_Rep739x5:062.01_110 reference_value: 0.518 group: NobleGases tags: "He-F,scaling1.10,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 062.01 helium ... cyanogen fluoride 1.15 curve: 062.01 curve_name: helium ... cyanogen fluoride curve_x: 1.15 shortname: 062.01_1.15_helium--cyanogen_fluoride geometry: NCIA_Rep739x5:062.01_115 reference_value: 0.207 group: NobleGases tags: "He-F,scaling1.15,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 062.01 helium ... cyanogen fluoride 1.25 curve: 062.01 curve_name: helium ... cyanogen fluoride curve_x: 1.25 shortname: 062.01_1.25_helium--cyanogen_fluoride geometry: NCIA_Rep739x5:062.01_125 reference_value: -0.063 group: NobleGases tags: "He-F,scaling1.25,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 062.02 methylfluoride ... helium 1.00 curve: 062.02 curve_name: methylfluoride ... helium curve_x: 1.00 shortname: 062.02_1.00_methylfluoride--helium geometry: NCIA_Rep739x5:062.02_100 reference_value: 1.858 group: NobleGases tags: "He-F,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 062.02 methylfluoride ... helium 1.05 curve: 062.02 curve_name: methylfluoride ... helium curve_x: 1.05 shortname: 062.02_1.05_methylfluoride--helium geometry: NCIA_Rep739x5:062.02_105 reference_value: 1.049 group: NobleGases tags: "He-F,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 062.02 methylfluoride ... helium 1.10 curve: 062.02 curve_name: methylfluoride ... helium curve_x: 1.10 shortname: 062.02_1.10_methylfluoride--helium geometry: NCIA_Rep739x5:062.02_110 reference_value: 0.548 group: NobleGases tags: "He-F,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 062.02 methylfluoride ... helium 1.15 curve: 062.02 curve_name: methylfluoride ... helium curve_x: 1.15 shortname: 062.02_1.15_methylfluoride--helium geometry: NCIA_Rep739x5:062.02_115 reference_value: 0.244 group: NobleGases tags: "He-F,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 062.02 methylfluoride ... helium 1.25 curve: 062.02 curve_name: methylfluoride ... helium curve_x: 1.25 shortname: 062.02_1.25_methylfluoride--helium geometry: NCIA_Rep739x5:062.02_125 reference_value: -0.038 group: NobleGases tags: "He-F,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 063.01 methylchloride ... helium 1.00 curve: 063.01 curve_name: methylchloride ... helium curve_x: 1.00 shortname: 063.01_1.00_methylchloride--helium geometry: NCIA_Rep739x5:063.01_100 reference_value: 2.132 group: NobleGases tags: "He-Cl,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 063.01 methylchloride ... helium 1.05 curve: 063.01 curve_name: methylchloride ... helium curve_x: 1.05 shortname: 063.01_1.05_methylchloride--helium geometry: NCIA_Rep739x5:063.01_105 reference_value: 1.216 group: NobleGases tags: "He-Cl,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 063.01 methylchloride ... helium 1.10 curve: 063.01 curve_name: methylchloride ... helium curve_x: 1.10 shortname: 063.01_1.10_methylchloride--helium geometry: NCIA_Rep739x5:063.01_110 reference_value: 0.657 group: NobleGases tags: "He-Cl,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 063.01 methylchloride ... helium 1.15 curve: 063.01 curve_name: methylchloride ... helium curve_x: 1.15 shortname: 063.01_1.15_methylchloride--helium geometry: NCIA_Rep739x5:063.01_115 reference_value: 0.323 group: NobleGases tags: "He-Cl,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 063.01 methylchloride ... helium 1.25 curve: 063.01 curve_name: methylchloride ... helium curve_x: 1.25 shortname: 063.01_1.25_methylchloride--helium geometry: NCIA_Rep739x5:063.01_125 reference_value: 0.018 group: NobleGases tags: "He-Cl,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 063.02 helium ... cyanogen chloride 1.00 curve: 063.02 curve_name: helium ... cyanogen chloride curve_x: 1.00 shortname: 063.02_1.00_helium--cyanogen_chloride geometry: NCIA_Rep739x5:063.02_100 reference_value: 2.094 group: NobleGases tags: "He-Cl,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 063.02 helium ... cyanogen chloride 1.05 curve: 063.02 curve_name: helium ... cyanogen chloride curve_x: 1.05 shortname: 063.02_1.05_helium--cyanogen_chloride geometry: NCIA_Rep739x5:063.02_105 reference_value: 1.162 group: NobleGases tags: "He-Cl,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 063.02 helium ... cyanogen chloride 1.10 curve: 063.02 curve_name: helium ... cyanogen chloride curve_x: 1.10 shortname: 063.02_1.10_helium--cyanogen_chloride geometry: NCIA_Rep739x5:063.02_110 reference_value: 0.603 group: NobleGases tags: "He-Cl,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 063.02 helium ... cyanogen chloride 1.15 curve: 063.02 curve_name: helium ... cyanogen chloride curve_x: 1.15 shortname: 063.02_1.15_helium--cyanogen_chloride geometry: NCIA_Rep739x5:063.02_115 reference_value: 0.276 group: NobleGases tags: "He-Cl,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 063.02 helium ... cyanogen chloride 1.25 curve: 063.02 curve_name: helium ... cyanogen chloride curve_x: 1.25 shortname: 063.02_1.25_helium--cyanogen_chloride geometry: NCIA_Rep739x5:063.02_125 reference_value: -0.010 group: NobleGases tags: "He-Cl,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 064.01 helium ... cyanogen bromide 1.00 curve: 064.01 curve_name: helium ... cyanogen bromide curve_x: 1.00 shortname: 064.01_1.00_helium--cyanogen_bromide geometry: NCIA_Rep739x5:064.01_100 reference_value: 2.110 group: NobleGases tags: "He-Br,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 064.01 helium ... cyanogen bromide 1.05 curve: 064.01 curve_name: helium ... cyanogen bromide curve_x: 1.05 shortname: 064.01_1.05_helium--cyanogen_bromide geometry: NCIA_Rep739x5:064.01_105 reference_value: 1.182 group: NobleGases tags: "He-Br,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 064.01 helium ... cyanogen bromide 1.10 curve: 064.01 curve_name: helium ... cyanogen bromide curve_x: 1.10 shortname: 064.01_1.10_helium--cyanogen_bromide geometry: NCIA_Rep739x5:064.01_110 reference_value: 0.625 group: NobleGases tags: "He-Br,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 064.01 helium ... cyanogen bromide 1.15 curve: 064.01 curve_name: helium ... cyanogen bromide curve_x: 1.15 shortname: 064.01_1.15_helium--cyanogen_bromide geometry: NCIA_Rep739x5:064.01_115 reference_value: 0.297 group: NobleGases tags: "He-Br,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 064.01 helium ... cyanogen bromide 1.25 curve: 064.01 curve_name: helium ... cyanogen bromide curve_x: 1.25 shortname: 064.01_1.25_helium--cyanogen_bromide geometry: NCIA_Rep739x5:064.01_125 reference_value: 0.007 group: NobleGases tags: "He-Br,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 064.02 methylbromide ... helium 1.00 curve: 064.02 curve_name: methylbromide ... helium curve_x: 1.00 shortname: 064.02_1.00_methylbromide--helium geometry: NCIA_Rep739x5:064.02_100 reference_value: 2.042 group: NobleGases tags: "He-Br,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 064.02 methylbromide ... helium 1.05 curve: 064.02 curve_name: methylbromide ... helium curve_x: 1.05 shortname: 064.02_1.05_methylbromide--helium geometry: NCIA_Rep739x5:064.02_105 reference_value: 1.171 group: NobleGases tags: "He-Br,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 064.02 methylbromide ... helium 1.10 curve: 064.02 curve_name: methylbromide ... helium curve_x: 1.10 shortname: 064.02_1.10_methylbromide--helium geometry: NCIA_Rep739x5:064.02_110 reference_value: 0.639 group: NobleGases tags: "He-Br,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 064.02 methylbromide ... helium 1.15 curve: 064.02 curve_name: methylbromide ... helium curve_x: 1.15 shortname: 064.02_1.15_methylbromide--helium geometry: NCIA_Rep739x5:064.02_115 reference_value: 0.320 group: NobleGases tags: "He-Br,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 064.02 methylbromide ... helium 1.25 curve: 064.02 curve_name: methylbromide ... helium curve_x: 1.25 shortname: 064.02_1.25_methylbromide--helium geometry: NCIA_Rep739x5:064.02_125 reference_value: 0.029 group: NobleGases tags: "He-Br,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 065.01 helium ... cyanogen iodide 1.00 curve: 065.01 curve_name: helium ... cyanogen iodide curve_x: 1.00 shortname: 065.01_1.00_helium--cyanogen_iodide geometry: NCIA_Rep739x5:065.01_100 reference_value: 2.226 group: NobleGases tags: "He-I,scaling1.00,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 065.01 helium ... cyanogen iodide 1.05 curve: 065.01 curve_name: helium ... cyanogen iodide curve_x: 1.05 shortname: 065.01_1.05_helium--cyanogen_iodide geometry: NCIA_Rep739x5:065.01_105 reference_value: 1.264 group: NobleGases tags: "He-I,scaling1.05,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 065.01 helium ... cyanogen iodide 1.10 curve: 065.01 curve_name: helium ... cyanogen iodide curve_x: 1.10 shortname: 065.01_1.10_helium--cyanogen_iodide geometry: NCIA_Rep739x5:065.01_110 reference_value: 0.682 group: NobleGases tags: "He-I,scaling1.10,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 065.01 helium ... cyanogen iodide 1.15 curve: 065.01 curve_name: helium ... cyanogen iodide curve_x: 1.15 shortname: 065.01_1.15_helium--cyanogen_iodide geometry: NCIA_Rep739x5:065.01_115 reference_value: 0.339 group: NobleGases tags: "He-I,scaling1.15,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 065.01 helium ... cyanogen iodide 1.25 curve: 065.01 curve_name: helium ... cyanogen iodide curve_x: 1.25 shortname: 065.01_1.25_helium--cyanogen_iodide geometry: NCIA_Rep739x5:065.01_125 reference_value: 0.031 group: NobleGases tags: "He-I,scaling1.25,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 065.02 methyliodide ... helium 1.00 curve: 065.02 curve_name: methyliodide ... helium curve_x: 1.00 shortname: 065.02_1.00_methyliodide--helium geometry: NCIA_Rep739x5:065.02_100 reference_value: 2.129 group: NobleGases tags: "He-I,scaling1.00,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 065.02 methyliodide ... helium 1.05 curve: 065.02 curve_name: methyliodide ... helium curve_x: 1.05 shortname: 065.02_1.05_methyliodide--helium geometry: NCIA_Rep739x5:065.02_105 reference_value: 1.232 group: NobleGases tags: "He-I,scaling1.05,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 065.02 methyliodide ... helium 1.10 curve: 065.02 curve_name: methyliodide ... helium curve_x: 1.10 shortname: 065.02_1.10_methyliodide--helium geometry: NCIA_Rep739x5:065.02_110 reference_value: 0.684 group: NobleGases tags: "He-I,scaling1.10,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 065.02 methyliodide ... helium 1.15 curve: 065.02 curve_name: methyliodide ... helium curve_x: 1.15 shortname: 065.02_1.15_methyliodide--helium geometry: NCIA_Rep739x5:065.02_115 reference_value: 0.355 group: NobleGases tags: "He-I,scaling1.15,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 065.02 methyliodide ... helium 1.25 curve: 065.02 curve_name: methyliodide ... helium curve_x: 1.25 shortname: 065.02_1.25_methyliodide--helium geometry: NCIA_Rep739x5:065.02_125 reference_value: 0.051 group: NobleGases tags: "He-I,scaling1.25,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 066.01 helium ... helium 1.00 curve: 066.01 curve_name: helium ... helium curve_x: 1.00 shortname: 066.01_1.00_helium--helium geometry: NCIA_Rep739x5:066.01_100 reference_value: 2.143 group: NobleGases tags: "He-He,scaling1.00,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 066.01 helium ... helium 1.05 curve: 066.01 curve_name: helium ... helium curve_x: 1.05 shortname: 066.01_1.05_helium--helium geometry: NCIA_Rep739x5:066.01_105 reference_value: 1.365 group: NobleGases tags: "He-He,scaling1.05,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 066.01 helium ... helium 1.10 curve: 066.01 curve_name: helium ... helium curve_x: 1.10 shortname: 066.01_1.10_helium--helium geometry: NCIA_Rep739x5:066.01_110 reference_value: 0.855 group: NobleGases tags: "He-He,scaling1.10,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 066.01 helium ... helium 1.15 curve: 066.01 curve_name: helium ... helium curve_x: 1.15 shortname: 066.01_1.15_helium--helium geometry: NCIA_Rep739x5:066.01_115 reference_value: 0.523 group: NobleGases tags: "He-He,scaling1.15,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 066.01 helium ... helium 1.25 curve: 066.01 curve_name: helium ... helium curve_x: 1.25 shortname: 066.01_1.25_helium--helium geometry: NCIA_Rep739x5:066.01_125 reference_value: 0.176 group: NobleGases tags: "He-He,scaling1.25,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 067.01 neon ... borane(H) 1.00 curve: 067.01 curve_name: neon ... borane(H) curve_x: 1.00 shortname: 067.01_1.00_neon--borane_H geometry: NCIA_Rep739x5:067.01_100 reference_value: 2.318 group: NobleGases tags: "Ne-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 067.01 neon ... borane(H) 1.05 curve: 067.01 curve_name: neon ... borane(H) curve_x: 1.05 shortname: 067.01_1.05_neon--borane_H geometry: NCIA_Rep739x5:067.01_105 reference_value: 1.474 group: NobleGases tags: "Ne-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 067.01 neon ... borane(H) 1.10 curve: 067.01 curve_name: neon ... borane(H) curve_x: 1.10 shortname: 067.01_1.10_neon--borane_H geometry: NCIA_Rep739x5:067.01_110 reference_value: 0.908 group: NobleGases tags: "Ne-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 067.01 neon ... borane(H) 1.15 curve: 067.01 curve_name: neon ... borane(H) curve_x: 1.15 shortname: 067.01_1.15_neon--borane_H geometry: NCIA_Rep739x5:067.01_115 reference_value: 0.532 group: NobleGases tags: "Ne-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 067.01 neon ... borane(H) 1.25 curve: 067.01 curve_name: neon ... borane(H) curve_x: 1.25 shortname: 067.01_1.25_neon--borane_H geometry: NCIA_Rep739x5:067.01_125 reference_value: 0.132 group: NobleGases tags: "Ne-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 067.02 neon ... dihydrogen 1.00 curve: 067.02 curve_name: neon ... dihydrogen curve_x: 1.00 shortname: 067.02_1.00_neon--dihydrogen geometry: NCIA_Rep739x5:067.02_100 reference_value: 2.300 group: NobleGases tags: "Ne-H,scaling1.00,cluster050,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 067.02 neon ... dihydrogen 1.05 curve: 067.02 curve_name: neon ... dihydrogen curve_x: 1.05 shortname: 067.02_1.05_neon--dihydrogen geometry: NCIA_Rep739x5:067.02_105 reference_value: 1.472 group: NobleGases tags: "Ne-H,scaling1.05,cluster050,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 067.02 neon ... dihydrogen 1.10 curve: 067.02 curve_name: neon ... dihydrogen curve_x: 1.10 shortname: 067.02_1.10_neon--dihydrogen geometry: NCIA_Rep739x5:067.02_110 reference_value: 0.916 group: NobleGases tags: "Ne-H,scaling1.10,cluster050,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 067.02 neon ... dihydrogen 1.15 curve: 067.02 curve_name: neon ... dihydrogen curve_x: 1.15 shortname: 067.02_1.15_neon--dihydrogen geometry: NCIA_Rep739x5:067.02_115 reference_value: 0.548 group: NobleGases tags: "Ne-H,scaling1.15,cluster050,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 067.02 neon ... dihydrogen 1.25 curve: 067.02 curve_name: neon ... dihydrogen curve_x: 1.25 shortname: 067.02_1.25_neon--dihydrogen geometry: NCIA_Rep739x5:067.02_125 reference_value: 0.152 group: NobleGases tags: "Ne-H,scaling1.25,cluster050,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 067.03 neon ... ethyne(H) 1.00 curve: 067.03 curve_name: neon ... ethyne(H) curve_x: 1.00 shortname: 067.03_1.00_neon--ethyne_H geometry: NCIA_Rep739x5:067.03_100 reference_value: 2.354 group: NobleGases tags: "Ne-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 067.03 neon ... ethyne(H) 1.05 curve: 067.03 curve_name: neon ... ethyne(H) curve_x: 1.05 shortname: 067.03_1.05_neon--ethyne_H geometry: NCIA_Rep739x5:067.03_105 reference_value: 1.447 group: NobleGases tags: "Ne-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 067.03 neon ... ethyne(H) 1.10 curve: 067.03 curve_name: neon ... ethyne(H) curve_x: 1.10 shortname: 067.03_1.10_neon--ethyne_H geometry: NCIA_Rep739x5:067.03_110 reference_value: 0.844 group: NobleGases tags: "Ne-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 067.03 neon ... ethyne(H) 1.15 curve: 067.03 curve_name: neon ... ethyne(H) curve_x: 1.15 shortname: 067.03_1.15_neon--ethyne_H geometry: NCIA_Rep739x5:067.03_115 reference_value: 0.450 group: NobleGases tags: "Ne-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 067.03 neon ... ethyne(H) 1.25 curve: 067.03 curve_name: neon ... ethyne(H) curve_x: 1.25 shortname: 067.03_1.25_neon--ethyne_H geometry: NCIA_Rep739x5:067.03_125 reference_value: 0.041 group: NobleGases tags: "Ne-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 067.04 neon ... hydrogen fluoride 1.00 curve: 067.04 curve_name: neon ... hydrogen fluoride curve_x: 1.00 shortname: 067.04_1.00_neon--hydrogen_fluoride geometry: NCIA_Rep739x5:067.04_100 reference_value: 2.449 group: NobleGases tags: "Ne-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 067.04 neon ... hydrogen fluoride 1.05 curve: 067.04 curve_name: neon ... hydrogen fluoride curve_x: 1.05 shortname: 067.04_1.05_neon--hydrogen_fluoride geometry: NCIA_Rep739x5:067.04_105 reference_value: 1.462 group: NobleGases tags: "Ne-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 067.04 neon ... hydrogen fluoride 1.10 curve: 067.04 curve_name: neon ... hydrogen fluoride curve_x: 1.10 shortname: 067.04_1.10_neon--hydrogen_fluoride geometry: NCIA_Rep739x5:067.04_110 reference_value: 0.803 group: NobleGases tags: "Ne-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 067.04 neon ... hydrogen fluoride 1.15 curve: 067.04 curve_name: neon ... hydrogen fluoride curve_x: 1.15 shortname: 067.04_1.15_neon--hydrogen_fluoride geometry: NCIA_Rep739x5:067.04_115 reference_value: 0.374 group: NobleGases tags: "Ne-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 067.04 neon ... hydrogen fluoride 1.25 curve: 067.04 curve_name: neon ... hydrogen fluoride curve_x: 1.25 shortname: 067.04_1.25_neon--hydrogen_fluoride geometry: NCIA_Rep739x5:067.04_125 reference_value: -0.068 group: NobleGases tags: "Ne-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 067.05 neon ... methane(H) 1.00 curve: 067.05 curve_name: neon ... methane(H) curve_x: 1.00 shortname: 067.05_1.00_neon--methane_H geometry: NCIA_Rep739x5:067.05_100 reference_value: 2.298 group: NobleGases tags: "Ne-H,scaling1.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 067.05 neon ... methane(H) 1.05 curve: 067.05 curve_name: neon ... methane(H) curve_x: 1.05 shortname: 067.05_1.05_neon--methane_H geometry: NCIA_Rep739x5:067.05_105 reference_value: 1.446 group: NobleGases tags: "Ne-H,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 067.05 neon ... methane(H) 1.10 curve: 067.05 curve_name: neon ... methane(H) curve_x: 1.10 shortname: 067.05_1.10_neon--methane_H geometry: NCIA_Rep739x5:067.05_110 reference_value: 0.875 group: NobleGases tags: "Ne-H,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 067.05 neon ... methane(H) 1.15 curve: 067.05 curve_name: neon ... methane(H) curve_x: 1.15 shortname: 067.05_1.15_neon--methane_H geometry: NCIA_Rep739x5:067.05_115 reference_value: 0.499 group: NobleGases tags: "Ne-H,scaling1.15,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 067.05 neon ... methane(H) 1.25 curve: 067.05 curve_name: neon ... methane(H) curve_x: 1.25 shortname: 067.05_1.25_neon--methane_H geometry: NCIA_Rep739x5:067.05_125 reference_value: 0.101 group: NobleGases tags: "Ne-H,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 068.01 neon ... benzene 1.00 curve: 068.01 curve_name: neon ... benzene curve_x: 1.00 shortname: 068.01_1.00_neon--benzene geometry: NCIA_Rep739x5:068.01_100 reference_value: 2.088 group: NobleGases tags: "Ne-C,scaling1.00,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 068.01 neon ... benzene 1.05 curve: 068.01 curve_name: neon ... benzene curve_x: 1.05 shortname: 068.01_1.05_neon--benzene geometry: NCIA_Rep739x5:068.01_105 reference_value: 1.035 group: NobleGases tags: "Ne-C,scaling1.05,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 068.01 neon ... benzene 1.10 curve: 068.01 curve_name: neon ... benzene curve_x: 1.10 shortname: 068.01_1.10_neon--benzene geometry: NCIA_Rep739x5:068.01_110 reference_value: 0.405 group: NobleGases tags: "Ne-C,scaling1.10,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 068.01 neon ... benzene 1.15 curve: 068.01 curve_name: neon ... benzene curve_x: 1.15 shortname: 068.01_1.15_neon--benzene geometry: NCIA_Rep739x5:068.01_115 reference_value: 0.043 group: NobleGases tags: "Ne-C,scaling1.15,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 068.01 neon ... benzene 1.25 curve: 068.01 curve_name: neon ... benzene curve_x: 1.25 shortname: 068.01_1.25_neon--benzene geometry: NCIA_Rep739x5:068.01_125 reference_value: -0.247 group: NobleGases tags: "Ne-C,scaling1.25,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 068.02 neon ... ethene 1.00 curve: 068.02 curve_name: neon ... ethene curve_x: 1.00 shortname: 068.02_1.00_neon--ethene geometry: NCIA_Rep739x5:068.02_100 reference_value: 2.199 group: NobleGases tags: "Ne-C,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 068.02 neon ... ethene 1.05 curve: 068.02 curve_name: neon ... ethene curve_x: 1.05 shortname: 068.02_1.05_neon--ethene geometry: NCIA_Rep739x5:068.02_105 reference_value: 1.227 group: NobleGases tags: "Ne-C,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 068.02 neon ... ethene 1.10 curve: 068.02 curve_name: neon ... ethene curve_x: 1.10 shortname: 068.02_1.10_neon--ethene geometry: NCIA_Rep739x5:068.02_110 reference_value: 0.631 group: NobleGases tags: "Ne-C,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 068.02 neon ... ethene 1.15 curve: 068.02 curve_name: neon ... ethene curve_x: 1.15 shortname: 068.02_1.15_neon--ethene geometry: NCIA_Rep739x5:068.02_115 reference_value: 0.275 group: NobleGases tags: "Ne-C,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 068.02 neon ... ethene 1.25 curve: 068.02 curve_name: neon ... ethene curve_x: 1.25 shortname: 068.02_1.25_neon--ethene geometry: NCIA_Rep739x5:068.02_125 reference_value: -0.046 group: NobleGases tags: "Ne-C,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 068.03 neon ... ethyne(C) 1.00 curve: 068.03 curve_name: neon ... ethyne(C) curve_x: 1.00 shortname: 068.03_1.00_neon--ethyne_C geometry: NCIA_Rep739x5:068.03_100 reference_value: 2.138 group: NobleGases tags: "Ne-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 068.03 neon ... ethyne(C) 1.05 curve: 068.03 curve_name: neon ... ethyne(C) curve_x: 1.05 shortname: 068.03_1.05_neon--ethyne_C geometry: NCIA_Rep739x5:068.03_105 reference_value: 1.167 group: NobleGases tags: "Ne-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 068.03 neon ... ethyne(C) 1.10 curve: 068.03 curve_name: neon ... ethyne(C) curve_x: 1.10 shortname: 068.03_1.10_neon--ethyne_C geometry: NCIA_Rep739x5:068.03_110 reference_value: 0.583 group: NobleGases tags: "Ne-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 068.03 neon ... ethyne(C) 1.15 curve: 068.03 curve_name: neon ... ethyne(C) curve_x: 1.15 shortname: 068.03_1.15_neon--ethyne_C geometry: NCIA_Rep739x5:068.03_115 reference_value: 0.239 group: NobleGases tags: "Ne-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 068.03 neon ... ethyne(C) 1.25 curve: 068.03 curve_name: neon ... ethyne(C) curve_x: 1.25 shortname: 068.03_1.25_neon--ethyne_C geometry: NCIA_Rep739x5:068.03_125 reference_value: -0.058 group: NobleGases tags: "Ne-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 068.04 neon ... methane(C) 1.00 curve: 068.04 curve_name: neon ... methane(C) curve_x: 1.00 shortname: 068.04_1.00_neon--methane_C geometry: NCIA_Rep739x5:068.04_100 reference_value: 1.754 group: NobleGases tags: "Ne-C,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 068.04 neon ... methane(C) 1.05 curve: 068.04 curve_name: neon ... methane(C) curve_x: 1.05 shortname: 068.04_1.05_neon--methane_C geometry: NCIA_Rep739x5:068.04_105 reference_value: 0.902 group: NobleGases tags: "Ne-C,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 068.04 neon ... methane(C) 1.10 curve: 068.04 curve_name: neon ... methane(C) curve_x: 1.10 shortname: 068.04_1.10_neon--methane_C geometry: NCIA_Rep739x5:068.04_110 reference_value: 0.395 group: NobleGases tags: "Ne-C,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 068.04 neon ... methane(C) 1.15 curve: 068.04 curve_name: neon ... methane(C) curve_x: 1.15 shortname: 068.04_1.15_neon--methane_C geometry: NCIA_Rep739x5:068.04_115 reference_value: 0.104 group: NobleGases tags: "Ne-C,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 068.04 neon ... methane(C) 1.25 curve: 068.04 curve_name: neon ... methane(C) curve_x: 1.25 shortname: 068.04_1.25_neon--methane_C geometry: NCIA_Rep739x5:068.04_125 reference_value: -0.133 group: NobleGases tags: "Ne-C,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 069.01 neon ... ammonia 1.00 curve: 069.01 curve_name: neon ... ammonia curve_x: 1.00 shortname: 069.01_1.00_neon--ammonia geometry: NCIA_Rep739x5:069.01_100 reference_value: 2.180 group: NobleGases tags: "Ne-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 069.01 neon ... ammonia 1.05 curve: 069.01 curve_name: neon ... ammonia curve_x: 1.05 shortname: 069.01_1.05_neon--ammonia geometry: NCIA_Rep739x5:069.01_105 reference_value: 1.213 group: NobleGases tags: "Ne-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 069.01 neon ... ammonia 1.10 curve: 069.01 curve_name: neon ... ammonia curve_x: 1.10 shortname: 069.01_1.10_neon--ammonia geometry: NCIA_Rep739x5:069.01_110 reference_value: 0.631 group: NobleGases tags: "Ne-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 069.01 neon ... ammonia 1.15 curve: 069.01 curve_name: neon ... ammonia curve_x: 1.15 shortname: 069.01_1.15_neon--ammonia geometry: NCIA_Rep739x5:069.01_115 reference_value: 0.289 group: NobleGases tags: "Ne-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 069.01 neon ... ammonia 1.25 curve: 069.01 curve_name: neon ... ammonia curve_x: 1.25 shortname: 069.01_1.25_neon--ammonia geometry: NCIA_Rep739x5:069.01_125 reference_value: -0.016 group: NobleGases tags: "Ne-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 069.02 neon ... hydrogen cyanide 1.00 curve: 069.02 curve_name: neon ... hydrogen cyanide curve_x: 1.00 shortname: 069.02_1.00_neon--hydrogen_cyanide geometry: NCIA_Rep739x5:069.02_100 reference_value: 2.044 group: NobleGases tags: "Ne-N,scaling1.00,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 069.02 neon ... hydrogen cyanide 1.05 curve: 069.02 curve_name: neon ... hydrogen cyanide curve_x: 1.05 shortname: 069.02_1.05_neon--hydrogen_cyanide geometry: NCIA_Rep739x5:069.02_105 reference_value: 1.067 group: NobleGases tags: "Ne-N,scaling1.05,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 069.02 neon ... hydrogen cyanide 1.10 curve: 069.02 curve_name: neon ... hydrogen cyanide curve_x: 1.10 shortname: 069.02_1.10_neon--hydrogen_cyanide geometry: NCIA_Rep739x5:069.02_110 reference_value: 0.501 group: NobleGases tags: "Ne-N,scaling1.10,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 069.02 neon ... hydrogen cyanide 1.15 curve: 069.02 curve_name: neon ... hydrogen cyanide curve_x: 1.15 shortname: 069.02_1.15_neon--hydrogen_cyanide geometry: NCIA_Rep739x5:069.02_115 reference_value: 0.183 group: NobleGases tags: "Ne-N,scaling1.15,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 069.02 neon ... hydrogen cyanide 1.25 curve: 069.02 curve_name: neon ... hydrogen cyanide curve_x: 1.25 shortname: 069.02_1.25_neon--hydrogen_cyanide geometry: NCIA_Rep739x5:069.02_125 reference_value: -0.076 group: NobleGases tags: "Ne-N,scaling1.25,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 069.03 neon ... methylamine 1.00 curve: 069.03 curve_name: neon ... methylamine curve_x: 1.00 shortname: 069.03_1.00_neon--methylamine geometry: NCIA_Rep739x5:069.03_100 reference_value: 2.221 group: NobleGases tags: "Ne-N,scaling1.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 069.03 neon ... methylamine 1.05 curve: 069.03 curve_name: neon ... methylamine curve_x: 1.05 shortname: 069.03_1.05_neon--methylamine geometry: NCIA_Rep739x5:069.03_105 reference_value: 1.223 group: NobleGases tags: "Ne-N,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 069.03 neon ... methylamine 1.10 curve: 069.03 curve_name: neon ... methylamine curve_x: 1.10 shortname: 069.03_1.10_neon--methylamine geometry: NCIA_Rep739x5:069.03_110 reference_value: 0.621 group: NobleGases tags: "Ne-N,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 069.03 neon ... methylamine 1.15 curve: 069.03 curve_name: neon ... methylamine curve_x: 1.15 shortname: 069.03_1.15_neon--methylamine geometry: NCIA_Rep739x5:069.03_115 reference_value: 0.267 group: NobleGases tags: "Ne-N,scaling1.15,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 069.03 neon ... methylamine 1.25 curve: 069.03 curve_name: neon ... methylamine curve_x: 1.25 shortname: 069.03_1.25_neon--methylamine geometry: NCIA_Rep739x5:069.03_125 reference_value: -0.045 group: NobleGases tags: "Ne-N,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 069.04 nitromethane ... neon 1.00 curve: 069.04 curve_name: nitromethane ... neon curve_x: 1.00 shortname: 069.04_1.00_nitromethane--neon geometry: NCIA_Rep739x5:069.04_100 reference_value: 1.369 group: NobleGases tags: "Ne-N,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 069.04 nitromethane ... neon 1.05 curve: 069.04 curve_name: nitromethane ... neon curve_x: 1.05 shortname: 069.04_1.05_nitromethane--neon geometry: NCIA_Rep739x5:069.04_105 reference_value: 0.429 group: NobleGases tags: "Ne-N,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 069.04 nitromethane ... neon 1.10 curve: 069.04 curve_name: nitromethane ... neon curve_x: 1.10 shortname: 069.04_1.10_nitromethane--neon geometry: NCIA_Rep739x5:069.04_110 reference_value: -0.074 group: NobleGases tags: "Ne-N,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 069.04 nitromethane ... neon 1.15 curve: 069.04 curve_name: nitromethane ... neon curve_x: 1.15 shortname: 069.04_1.15_nitromethane--neon geometry: NCIA_Rep739x5:069.04_115 reference_value: -0.320 group: NobleGases tags: "Ne-N,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 069.04 nitromethane ... neon 1.25 curve: 069.04 curve_name: nitromethane ... neon curve_x: 1.25 shortname: 069.04_1.25_nitromethane--neon geometry: NCIA_Rep739x5:069.04_125 reference_value: -0.438 group: NobleGases tags: "Ne-N,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 069.05 pyridine ... neon 1.00 curve: 069.05 curve_name: pyridine ... neon curve_x: 1.00 shortname: 069.05_1.00_pyridine--neon geometry: NCIA_Rep739x5:069.05_100 reference_value: 2.277 group: NobleGases tags: "Ne-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 069.05 pyridine ... neon 1.05 curve: 069.05 curve_name: pyridine ... neon curve_x: 1.05 shortname: 069.05_1.05_pyridine--neon geometry: NCIA_Rep739x5:069.05_105 reference_value: 1.223 group: NobleGases tags: "Ne-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 069.05 pyridine ... neon 1.10 curve: 069.05 curve_name: pyridine ... neon curve_x: 1.10 shortname: 069.05_1.10_pyridine--neon geometry: NCIA_Rep739x5:069.05_110 reference_value: 0.596 group: NobleGases tags: "Ne-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 069.05 pyridine ... neon 1.15 curve: 069.05 curve_name: pyridine ... neon curve_x: 1.15 shortname: 069.05_1.15_pyridine--neon geometry: NCIA_Rep739x5:069.05_115 reference_value: 0.230 group: NobleGases tags: "Ne-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 069.05 pyridine ... neon 1.25 curve: 069.05 curve_name: pyridine ... neon curve_x: 1.25 shortname: 069.05_1.25_pyridine--neon geometry: NCIA_Rep739x5:069.05_125 reference_value: -0.085 group: NobleGases tags: "Ne-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 070.01 neon ... acetone 1.00 curve: 070.01 curve_name: neon ... acetone curve_x: 1.00 shortname: 070.01_1.00_neon--acetone geometry: NCIA_Rep739x5:070.01_100 reference_value: 1.806 group: NobleGases tags: "Ne-O,scaling1.00,cluster020,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 070.01 neon ... acetone 1.05 curve: 070.01 curve_name: neon ... acetone curve_x: 1.05 shortname: 070.01_1.05_neon--acetone geometry: NCIA_Rep739x5:070.01_105 reference_value: 0.855 group: NobleGases tags: "Ne-O,scaling1.05,cluster020,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 070.01 neon ... acetone 1.10 curve: 070.01 curve_name: neon ... acetone curve_x: 1.10 shortname: 070.01_1.10_neon--acetone geometry: NCIA_Rep739x5:070.01_110 reference_value: 0.319 group: NobleGases tags: "Ne-O,scaling1.10,cluster020,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 070.01 neon ... acetone 1.15 curve: 070.01 curve_name: neon ... acetone curve_x: 1.15 shortname: 070.01_1.15_neon--acetone geometry: NCIA_Rep739x5:070.01_115 reference_value: 0.031 group: NobleGases tags: "Ne-O,scaling1.15,cluster020,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 070.01 neon ... acetone 1.25 curve: 070.01 curve_name: neon ... acetone curve_x: 1.25 shortname: 070.01_1.25_neon--acetone geometry: NCIA_Rep739x5:070.01_125 reference_value: -0.179 group: NobleGases tags: "Ne-O,scaling1.25,cluster020,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 070.02 neon ... furan 1.00 curve: 070.02 curve_name: neon ... furan curve_x: 1.00 shortname: 070.02_1.00_neon--furan geometry: NCIA_Rep739x5:070.02_100 reference_value: 1.954 group: NobleGases tags: "Ne-O,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 070.02 neon ... furan 1.05 curve: 070.02 curve_name: neon ... furan curve_x: 1.05 shortname: 070.02_1.05_neon--furan geometry: NCIA_Rep739x5:070.02_105 reference_value: 0.962 group: NobleGases tags: "Ne-O,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 070.02 neon ... furan 1.10 curve: 070.02 curve_name: neon ... furan curve_x: 1.10 shortname: 070.02_1.10_neon--furan geometry: NCIA_Rep739x5:070.02_110 reference_value: 0.397 group: NobleGases tags: "Ne-O,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 070.02 neon ... furan 1.15 curve: 070.02 curve_name: neon ... furan curve_x: 1.15 shortname: 070.02_1.15_neon--furan geometry: NCIA_Rep739x5:070.02_115 reference_value: 0.084 group: NobleGases tags: "Ne-O,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 070.02 neon ... furan 1.25 curve: 070.02 curve_name: neon ... furan curve_x: 1.25 shortname: 070.02_1.25_neon--furan geometry: NCIA_Rep739x5:070.02_125 reference_value: -0.154 group: NobleGases tags: "Ne-O,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 070.03 neon ... methanol 1.00 curve: 070.03 curve_name: neon ... methanol curve_x: 1.00 shortname: 070.03_1.00_neon--methanol geometry: NCIA_Rep739x5:070.03_100 reference_value: 1.931 group: NobleGases tags: "Ne-O,scaling1.00,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 070.03 neon ... methanol 1.05 curve: 070.03 curve_name: neon ... methanol curve_x: 1.05 shortname: 070.03_1.05_neon--methanol geometry: NCIA_Rep739x5:070.03_105 reference_value: 0.964 group: NobleGases tags: "Ne-O,scaling1.05,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 070.03 neon ... methanol 1.10 curve: 070.03 curve_name: neon ... methanol curve_x: 1.10 shortname: 070.03_1.10_neon--methanol geometry: NCIA_Rep739x5:070.03_110 reference_value: 0.411 group: NobleGases tags: "Ne-O,scaling1.10,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 070.03 neon ... methanol 1.15 curve: 070.03 curve_name: neon ... methanol curve_x: 1.15 shortname: 070.03_1.15_neon--methanol geometry: NCIA_Rep739x5:070.03_115 reference_value: 0.105 group: NobleGases tags: "Ne-O,scaling1.15,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 070.03 neon ... methanol 1.25 curve: 070.03 curve_name: neon ... methanol curve_x: 1.25 shortname: 070.03_1.25_neon--methanol geometry: NCIA_Rep739x5:070.03_125 reference_value: -0.132 group: NobleGases tags: "Ne-O,scaling1.25,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 070.04 water ... neon 1.00 curve: 070.04 curve_name: water ... neon curve_x: 1.00 shortname: 070.04_1.00_water--neon geometry: NCIA_Rep739x5:070.04_100 reference_value: 1.920 group: NobleGases tags: "Ne-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 070.04 water ... neon 1.05 curve: 070.04 curve_name: water ... neon curve_x: 1.05 shortname: 070.04_1.05_water--neon geometry: NCIA_Rep739x5:070.04_105 reference_value: 0.977 group: NobleGases tags: "Ne-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 070.04 water ... neon 1.10 curve: 070.04 curve_name: water ... neon curve_x: 1.10 shortname: 070.04_1.10_water--neon geometry: NCIA_Rep739x5:070.04_110 reference_value: 0.437 group: NobleGases tags: "Ne-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 070.04 water ... neon 1.15 curve: 070.04 curve_name: water ... neon curve_x: 1.15 shortname: 070.04_1.15_water--neon geometry: NCIA_Rep739x5:070.04_115 reference_value: 0.139 group: NobleGases tags: "Ne-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 070.04 water ... neon 1.25 curve: 070.04 curve_name: water ... neon curve_x: 1.25 shortname: 070.04_1.25_water--neon geometry: NCIA_Rep739x5:070.04_125 reference_value: -0.095 group: NobleGases tags: "Ne-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 071.01 neon ... CH3PCH2 1.00 curve: 071.01 curve_name: neon ... CH3PCH2 curve_x: 1.00 shortname: 071.01_1.00_neon--CH3PCH2 geometry: NCIA_Rep739x5:071.01_100 reference_value: 2.446 group: NobleGases tags: "Ne-P,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 071.01 neon ... CH3PCH2 1.05 curve: 071.01 curve_name: neon ... CH3PCH2 curve_x: 1.05 shortname: 071.01_1.05_neon--CH3PCH2 geometry: NCIA_Rep739x5:071.01_105 reference_value: 1.350 group: NobleGases tags: "Ne-P,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 071.01 neon ... CH3PCH2 1.10 curve: 071.01 curve_name: neon ... CH3PCH2 curve_x: 1.10 shortname: 071.01_1.10_neon--CH3PCH2 geometry: NCIA_Rep739x5:071.01_110 reference_value: 0.693 group: NobleGases tags: "Ne-P,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 071.01 neon ... CH3PCH2 1.15 curve: 071.01 curve_name: neon ... CH3PCH2 curve_x: 1.15 shortname: 071.01_1.15_neon--CH3PCH2 geometry: NCIA_Rep739x5:071.01_115 reference_value: 0.309 group: NobleGases tags: "Ne-P,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 071.01 neon ... CH3PCH2 1.25 curve: 071.01 curve_name: neon ... CH3PCH2 curve_x: 1.25 shortname: 071.01_1.25_neon--CH3PCH2 geometry: NCIA_Rep739x5:071.01_125 reference_value: -0.023 group: NobleGases tags: "Ne-P,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 071.02 phosphine ... neon 1.00 curve: 071.02 curve_name: phosphine ... neon curve_x: 1.00 shortname: 071.02_1.00_phosphine--neon geometry: NCIA_Rep739x5:071.02_100 reference_value: 2.419 group: NobleGases tags: "Ne-P,scaling1.00,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 071.02 phosphine ... neon 1.05 curve: 071.02 curve_name: phosphine ... neon curve_x: 1.05 shortname: 071.02_1.05_phosphine--neon geometry: NCIA_Rep739x5:071.02_105 reference_value: 1.337 group: NobleGases tags: "Ne-P,scaling1.05,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 071.02 phosphine ... neon 1.10 curve: 071.02 curve_name: phosphine ... neon curve_x: 1.10 shortname: 071.02_1.10_phosphine--neon geometry: NCIA_Rep739x5:071.02_110 reference_value: 0.691 group: NobleGases tags: "Ne-P,scaling1.10,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 071.02 phosphine ... neon 1.15 curve: 071.02 curve_name: phosphine ... neon curve_x: 1.15 shortname: 071.02_1.15_phosphine--neon geometry: NCIA_Rep739x5:071.02_115 reference_value: 0.315 group: NobleGases tags: "Ne-P,scaling1.15,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 071.02 phosphine ... neon 1.25 curve: 071.02 curve_name: phosphine ... neon curve_x: 1.25 shortname: 071.02_1.25_phosphine--neon geometry: NCIA_Rep739x5:071.02_125 reference_value: -0.010 group: NobleGases tags: "Ne-P,scaling1.25,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 071.03 trimethylphosphine ... neon 1.00 curve: 071.03 curve_name: trimethylphosphine ... neon curve_x: 1.00 shortname: 071.03_1.00_trimethylphosphine--neon geometry: NCIA_Rep739x5:071.03_100 reference_value: 2.525 group: NobleGases tags: "Ne-P,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 071.03 trimethylphosphine ... neon 1.05 curve: 071.03 curve_name: trimethylphosphine ... neon curve_x: 1.05 shortname: 071.03_1.05_trimethylphosphine--neon geometry: NCIA_Rep739x5:071.03_105 reference_value: 1.413 group: NobleGases tags: "Ne-P,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 071.03 trimethylphosphine ... neon 1.10 curve: 071.03 curve_name: trimethylphosphine ... neon curve_x: 1.10 shortname: 071.03_1.10_trimethylphosphine--neon geometry: NCIA_Rep739x5:071.03_110 reference_value: 0.740 group: NobleGases tags: "Ne-P,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 071.03 trimethylphosphine ... neon 1.15 curve: 071.03 curve_name: trimethylphosphine ... neon curve_x: 1.15 shortname: 071.03_1.15_trimethylphosphine--neon geometry: NCIA_Rep739x5:071.03_115 reference_value: 0.342 group: NobleGases tags: "Ne-P,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 071.03 trimethylphosphine ... neon 1.25 curve: 071.03 curve_name: trimethylphosphine ... neon curve_x: 1.25 shortname: 071.03_1.25_trimethylphosphine--neon geometry: NCIA_Rep739x5:071.03_125 reference_value: -0.011 group: NobleGases tags: "Ne-P,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 072.01 neon ... hydrogen sulfide 1.00 curve: 072.01 curve_name: neon ... hydrogen sulfide curve_x: 1.00 shortname: 072.01_1.00_neon--hydrogen_sulfide geometry: NCIA_Rep739x5:072.01_100 reference_value: 2.180 group: NobleGases tags: "Ne-S,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 072.01 neon ... hydrogen sulfide 1.05 curve: 072.01 curve_name: neon ... hydrogen sulfide curve_x: 1.05 shortname: 072.01_1.05_neon--hydrogen_sulfide geometry: NCIA_Rep739x5:072.01_105 reference_value: 1.115 group: NobleGases tags: "Ne-S,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 072.01 neon ... hydrogen sulfide 1.10 curve: 072.01 curve_name: neon ... hydrogen sulfide curve_x: 1.10 shortname: 072.01_1.10_neon--hydrogen_sulfide geometry: NCIA_Rep739x5:072.01_110 reference_value: 0.507 group: NobleGases tags: "Ne-S,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 072.01 neon ... hydrogen sulfide 1.15 curve: 072.01 curve_name: neon ... hydrogen sulfide curve_x: 1.15 shortname: 072.01_1.15_neon--hydrogen_sulfide geometry: NCIA_Rep739x5:072.01_115 reference_value: 0.170 group: NobleGases tags: "Ne-S,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 072.01 neon ... hydrogen sulfide 1.25 curve: 072.01 curve_name: neon ... hydrogen sulfide curve_x: 1.25 shortname: 072.01_1.25_neon--hydrogen_sulfide geometry: NCIA_Rep739x5:072.01_125 reference_value: -0.090 group: NobleGases tags: "Ne-S,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 072.02 neon ... methanethiol 1.00 curve: 072.02 curve_name: neon ... methanethiol curve_x: 1.00 shortname: 072.02_1.00_neon--methanethiol geometry: NCIA_Rep739x5:072.02_100 reference_value: 2.168 group: NobleGases tags: "Ne-S,scaling1.00,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 072.02 neon ... methanethiol 1.05 curve: 072.02 curve_name: neon ... methanethiol curve_x: 1.05 shortname: 072.02_1.05_neon--methanethiol geometry: NCIA_Rep739x5:072.02_105 reference_value: 1.107 group: NobleGases tags: "Ne-S,scaling1.05,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 072.02 neon ... methanethiol 1.10 curve: 072.02 curve_name: neon ... methanethiol curve_x: 1.10 shortname: 072.02_1.10_neon--methanethiol geometry: NCIA_Rep739x5:072.02_110 reference_value: 0.497 group: NobleGases tags: "Ne-S,scaling1.10,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 072.02 neon ... methanethiol 1.15 curve: 072.02 curve_name: neon ... methanethiol curve_x: 1.15 shortname: 072.02_1.15_neon--methanethiol geometry: NCIA_Rep739x5:072.02_115 reference_value: 0.160 group: NobleGases tags: "Ne-S,scaling1.15,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 072.02 neon ... methanethiol 1.25 curve: 072.02 curve_name: neon ... methanethiol curve_x: 1.25 shortname: 072.02_1.25_neon--methanethiol geometry: NCIA_Rep739x5:072.02_125 reference_value: -0.102 group: NobleGases tags: "Ne-S,scaling1.25,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 072.03 thioacetone ... neon 1.00 curve: 072.03 curve_name: thioacetone ... neon curve_x: 1.00 shortname: 072.03_1.00_thioacetone--neon geometry: NCIA_Rep739x5:072.03_100 reference_value: 2.054 group: NobleGases tags: "Ne-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 072.03 thioacetone ... neon 1.05 curve: 072.03 curve_name: thioacetone ... neon curve_x: 1.05 shortname: 072.03_1.05_thioacetone--neon geometry: NCIA_Rep739x5:072.03_105 reference_value: 1.008 group: NobleGases tags: "Ne-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 072.03 thioacetone ... neon 1.10 curve: 072.03 curve_name: thioacetone ... neon curve_x: 1.10 shortname: 072.03_1.10_thioacetone--neon geometry: NCIA_Rep739x5:072.03_110 reference_value: 0.412 group: NobleGases tags: "Ne-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 072.03 thioacetone ... neon 1.15 curve: 072.03 curve_name: thioacetone ... neon curve_x: 1.15 shortname: 072.03_1.15_thioacetone--neon geometry: NCIA_Rep739x5:072.03_115 reference_value: 0.088 group: NobleGases tags: "Ne-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 072.03 thioacetone ... neon 1.25 curve: 072.03 curve_name: thioacetone ... neon curve_x: 1.25 shortname: 072.03_1.25_thioacetone--neon geometry: NCIA_Rep739x5:072.03_125 reference_value: -0.153 group: NobleGases tags: "Ne-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 072.04 thiophene ... neon 1.00 curve: 072.04 curve_name: thiophene ... neon curve_x: 1.00 shortname: 072.04_1.00_thiophene--neon geometry: NCIA_Rep739x5:072.04_100 reference_value: 2.177 group: NobleGases tags: "Ne-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 072.04 thiophene ... neon 1.05 curve: 072.04 curve_name: thiophene ... neon curve_x: 1.05 shortname: 072.04_1.05_thiophene--neon geometry: NCIA_Rep739x5:072.04_105 reference_value: 1.106 group: NobleGases tags: "Ne-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 072.04 thiophene ... neon 1.10 curve: 072.04 curve_name: thiophene ... neon curve_x: 1.10 shortname: 072.04_1.10_thiophene--neon geometry: NCIA_Rep739x5:072.04_110 reference_value: 0.491 group: NobleGases tags: "Ne-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 072.04 thiophene ... neon 1.15 curve: 072.04 curve_name: thiophene ... neon curve_x: 1.15 shortname: 072.04_1.15_thiophene--neon geometry: NCIA_Rep739x5:072.04_115 reference_value: 0.151 group: NobleGases tags: "Ne-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 072.04 thiophene ... neon 1.25 curve: 072.04 curve_name: thiophene ... neon curve_x: 1.25 shortname: 072.04_1.25_thiophene--neon geometry: NCIA_Rep739x5:072.04_125 reference_value: -0.111 group: NobleGases tags: "Ne-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 073.01 neon ... cyanogen fluoride 1.00 curve: 073.01 curve_name: neon ... cyanogen fluoride curve_x: 1.00 shortname: 073.01_1.00_neon--cyanogen_fluoride geometry: NCIA_Rep739x5:073.01_100 reference_value: 1.756 group: NobleGases tags: "Ne-F,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 073.01 neon ... cyanogen fluoride 1.05 curve: 073.01 curve_name: neon ... cyanogen fluoride curve_x: 1.05 shortname: 073.01_1.05_neon--cyanogen_fluoride geometry: NCIA_Rep739x5:073.01_105 reference_value: 0.784 group: NobleGases tags: "Ne-F,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 073.01 neon ... cyanogen fluoride 1.10 curve: 073.01 curve_name: neon ... cyanogen fluoride curve_x: 1.10 shortname: 073.01_1.10_neon--cyanogen_fluoride geometry: NCIA_Rep739x5:073.01_110 reference_value: 0.247 group: NobleGases tags: "Ne-F,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 073.01 neon ... cyanogen fluoride 1.15 curve: 073.01 curve_name: neon ... cyanogen fluoride curve_x: 1.15 shortname: 073.01_1.15_neon--cyanogen_fluoride geometry: NCIA_Rep739x5:073.01_115 reference_value: -0.034 group: NobleGases tags: "Ne-F,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 073.01 neon ... cyanogen fluoride 1.25 curve: 073.01 curve_name: neon ... cyanogen fluoride curve_x: 1.25 shortname: 073.01_1.25_neon--cyanogen_fluoride geometry: NCIA_Rep739x5:073.01_125 reference_value: -0.225 group: NobleGases tags: "Ne-F,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 073.02 neon ... methylfluoride 1.00 curve: 073.02 curve_name: neon ... methylfluoride curve_x: 1.00 shortname: 073.02_1.00_neon--methylfluoride geometry: NCIA_Rep739x5:073.02_100 reference_value: 1.692 group: NobleGases tags: "Ne-F,scaling1.00,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 073.02 neon ... methylfluoride 1.05 curve: 073.02 curve_name: neon ... methylfluoride curve_x: 1.05 shortname: 073.02_1.05_neon--methylfluoride geometry: NCIA_Rep739x5:073.02_105 reference_value: 0.783 group: NobleGases tags: "Ne-F,scaling1.05,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 073.02 neon ... methylfluoride 1.10 curve: 073.02 curve_name: neon ... methylfluoride curve_x: 1.10 shortname: 073.02_1.10_neon--methylfluoride geometry: NCIA_Rep739x5:073.02_110 reference_value: 0.268 group: NobleGases tags: "Ne-F,scaling1.10,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 073.02 neon ... methylfluoride 1.15 curve: 073.02 curve_name: neon ... methylfluoride curve_x: 1.15 shortname: 073.02_1.15_neon--methylfluoride geometry: NCIA_Rep739x5:073.02_115 reference_value: -0.011 group: NobleGases tags: "Ne-F,scaling1.15,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 073.02 neon ... methylfluoride 1.25 curve: 073.02 curve_name: neon ... methylfluoride curve_x: 1.25 shortname: 073.02_1.25_neon--methylfluoride geometry: NCIA_Rep739x5:073.02_125 reference_value: -0.213 group: NobleGases tags: "Ne-F,scaling1.25,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 074.01 neon ... cyanogen chloride 1.00 curve: 074.01 curve_name: neon ... cyanogen chloride curve_x: 1.00 shortname: 074.01_1.00_neon--cyanogen_chloride geometry: NCIA_Rep739x5:074.01_100 reference_value: 2.105 group: NobleGases tags: "Ne-Cl,scaling1.00,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 074.01 neon ... cyanogen chloride 1.05 curve: 074.01 curve_name: neon ... cyanogen chloride curve_x: 1.05 shortname: 074.01_1.05_neon--cyanogen_chloride geometry: NCIA_Rep739x5:074.01_105 reference_value: 1.005 group: NobleGases tags: "Ne-Cl,scaling1.05,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 074.01 neon ... cyanogen chloride 1.10 curve: 074.01 curve_name: neon ... cyanogen chloride curve_x: 1.10 shortname: 074.01_1.10_neon--cyanogen_chloride geometry: NCIA_Rep739x5:074.01_110 reference_value: 0.393 group: NobleGases tags: "Ne-Cl,scaling1.10,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 074.01 neon ... cyanogen chloride 1.15 curve: 074.01 curve_name: neon ... cyanogen chloride curve_x: 1.15 shortname: 074.01_1.15_neon--cyanogen_chloride geometry: NCIA_Rep739x5:074.01_115 reference_value: 0.067 group: NobleGases tags: "Ne-Cl,scaling1.15,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 074.01 neon ... cyanogen chloride 1.25 curve: 074.01 curve_name: neon ... cyanogen chloride curve_x: 1.25 shortname: 074.01_1.25_neon--cyanogen_chloride geometry: NCIA_Rep739x5:074.01_125 reference_value: -0.165 group: NobleGases tags: "Ne-Cl,scaling1.25,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 074.02 neon ... methylchloride 1.00 curve: 074.02 curve_name: neon ... methylchloride curve_x: 1.00 shortname: 074.02_1.00_neon--methylchloride geometry: NCIA_Rep739x5:074.02_100 reference_value: 2.005 group: NobleGases tags: "Ne-Cl,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 074.02 neon ... methylchloride 1.05 curve: 074.02 curve_name: neon ... methylchloride curve_x: 1.05 shortname: 074.02_1.05_neon--methylchloride geometry: NCIA_Rep739x5:074.02_105 reference_value: 0.971 group: NobleGases tags: "Ne-Cl,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 074.02 neon ... methylchloride 1.10 curve: 074.02 curve_name: neon ... methylchloride curve_x: 1.10 shortname: 074.02_1.10_neon--methylchloride geometry: NCIA_Rep739x5:074.02_110 reference_value: 0.388 group: NobleGases tags: "Ne-Cl,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 074.02 neon ... methylchloride 1.15 curve: 074.02 curve_name: neon ... methylchloride curve_x: 1.15 shortname: 074.02_1.15_neon--methylchloride geometry: NCIA_Rep739x5:074.02_115 reference_value: 0.074 group: NobleGases tags: "Ne-Cl,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 074.02 neon ... methylchloride 1.25 curve: 074.02 curve_name: neon ... methylchloride curve_x: 1.25 shortname: 074.02_1.25_neon--methylchloride geometry: NCIA_Rep739x5:074.02_125 reference_value: -0.156 group: NobleGases tags: "Ne-Cl,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 075.01 neon ... cyanogen bromide 1.00 curve: 075.01 curve_name: neon ... cyanogen bromide curve_x: 1.00 shortname: 075.01_1.00_neon--cyanogen_bromide geometry: NCIA_Rep739x5:075.01_100 reference_value: 2.067 group: NobleGases tags: "Ne-Br,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 075.01 neon ... cyanogen bromide 1.05 curve: 075.01 curve_name: neon ... cyanogen bromide curve_x: 1.05 shortname: 075.01_1.05_neon--cyanogen_bromide geometry: NCIA_Rep739x5:075.01_105 reference_value: 0.998 group: NobleGases tags: "Ne-Br,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 075.01 neon ... cyanogen bromide 1.10 curve: 075.01 curve_name: neon ... cyanogen bromide curve_x: 1.10 shortname: 075.01_1.10_neon--cyanogen_bromide geometry: NCIA_Rep739x5:075.01_110 reference_value: 0.400 group: NobleGases tags: "Ne-Br,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 075.01 neon ... cyanogen bromide 1.15 curve: 075.01 curve_name: neon ... cyanogen bromide curve_x: 1.15 shortname: 075.01_1.15_neon--cyanogen_bromide geometry: NCIA_Rep739x5:075.01_115 reference_value: 0.080 group: NobleGases tags: "Ne-Br,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 075.01 neon ... cyanogen bromide 1.25 curve: 075.01 curve_name: neon ... cyanogen bromide curve_x: 1.25 shortname: 075.01_1.25_neon--cyanogen_bromide geometry: NCIA_Rep739x5:075.01_125 reference_value: -0.151 group: NobleGases tags: "Ne-Br,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 075.02 neon ... methylbromide 1.00 curve: 075.02 curve_name: neon ... methylbromide curve_x: 1.00 shortname: 075.02_1.00_neon--methylbromide geometry: NCIA_Rep739x5:075.02_100 reference_value: 1.982 group: NobleGases tags: "Ne-Br,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 075.02 neon ... methylbromide 1.05 curve: 075.02 curve_name: neon ... methylbromide curve_x: 1.05 shortname: 075.02_1.05_neon--methylbromide geometry: NCIA_Rep739x5:075.02_105 reference_value: 0.973 group: NobleGases tags: "Ne-Br,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 075.02 neon ... methylbromide 1.10 curve: 075.02 curve_name: neon ... methylbromide curve_x: 1.10 shortname: 075.02_1.10_neon--methylbromide geometry: NCIA_Rep739x5:075.02_110 reference_value: 0.404 group: NobleGases tags: "Ne-Br,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 075.02 neon ... methylbromide 1.15 curve: 075.02 curve_name: neon ... methylbromide curve_x: 1.15 shortname: 075.02_1.15_neon--methylbromide geometry: NCIA_Rep739x5:075.02_115 reference_value: 0.094 group: NobleGases tags: "Ne-Br,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 075.02 neon ... methylbromide 1.25 curve: 075.02 curve_name: neon ... methylbromide curve_x: 1.25 shortname: 075.02_1.25_neon--methylbromide geometry: NCIA_Rep739x5:075.02_125 reference_value: -0.137 group: NobleGases tags: "Ne-Br,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 076.01 neon ... cyanogen iodide 1.00 curve: 076.01 curve_name: neon ... cyanogen iodide curve_x: 1.00 shortname: 076.01_1.00_neon--cyanogen_iodide geometry: NCIA_Rep739x5:076.01_100 reference_value: 2.277 group: NobleGases tags: "Ne-I,scaling1.00,cluster020,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 076.01 neon ... cyanogen iodide 1.05 curve: 076.01 curve_name: neon ... cyanogen iodide curve_x: 1.05 shortname: 076.01_1.05_neon--cyanogen_iodide geometry: NCIA_Rep739x5:076.01_105 reference_value: 1.139 group: NobleGases tags: "Ne-I,scaling1.05,cluster020,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 076.01 neon ... cyanogen iodide 1.10 curve: 076.01 curve_name: neon ... cyanogen iodide curve_x: 1.10 shortname: 076.01_1.10_neon--cyanogen_iodide geometry: NCIA_Rep739x5:076.01_110 reference_value: 0.493 group: NobleGases tags: "Ne-I,scaling1.10,cluster020,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 076.01 neon ... cyanogen iodide 1.15 curve: 076.01 curve_name: neon ... cyanogen iodide curve_x: 1.15 shortname: 076.01_1.15_neon--cyanogen_iodide geometry: NCIA_Rep739x5:076.01_115 reference_value: 0.141 group: NobleGases tags: "Ne-I,scaling1.15,cluster020,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 076.01 neon ... cyanogen iodide 1.25 curve: 076.01 curve_name: neon ... cyanogen iodide curve_x: 1.25 shortname: 076.01_1.25_neon--cyanogen_iodide geometry: NCIA_Rep739x5:076.01_125 reference_value: -0.125 group: NobleGases tags: "Ne-I,scaling1.25,cluster020,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 076.02 neon ... methyliodide 1.00 curve: 076.02 curve_name: neon ... methyliodide curve_x: 1.00 shortname: 076.02_1.00_neon--methyliodide geometry: NCIA_Rep739x5:076.02_100 reference_value: 2.184 group: NobleGases tags: "Ne-I,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 076.02 neon ... methyliodide 1.05 curve: 076.02 curve_name: neon ... methyliodide curve_x: 1.05 shortname: 076.02_1.05_neon--methyliodide geometry: NCIA_Rep739x5:076.02_105 reference_value: 1.112 group: NobleGases tags: "Ne-I,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 076.02 neon ... methyliodide 1.10 curve: 076.02 curve_name: neon ... methyliodide curve_x: 1.10 shortname: 076.02_1.10_neon--methyliodide geometry: NCIA_Rep739x5:076.02_110 reference_value: 0.497 group: NobleGases tags: "Ne-I,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 076.02 neon ... methyliodide 1.15 curve: 076.02 curve_name: neon ... methyliodide curve_x: 1.15 shortname: 076.02_1.15_neon--methyliodide geometry: NCIA_Rep739x5:076.02_115 reference_value: 0.157 group: NobleGases tags: "Ne-I,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 076.02 neon ... methyliodide 1.25 curve: 076.02 curve_name: neon ... methyliodide curve_x: 1.25 shortname: 076.02_1.25_neon--methyliodide geometry: NCIA_Rep739x5:076.02_125 reference_value: -0.106 group: NobleGases tags: "Ne-I,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 077.01 neon ... helium 1.00 curve: 077.01 curve_name: neon ... helium curve_x: 1.00 shortname: 077.01_1.00_neon--helium geometry: NCIA_Rep739x5:077.01_100 reference_value: 2.023 group: NobleGases tags: "Ne-He,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 077.01 neon ... helium 1.05 curve: 077.01 curve_name: neon ... helium curve_x: 1.05 shortname: 077.01_1.05_neon--helium geometry: NCIA_Rep739x5:077.01_105 reference_value: 1.187 group: NobleGases tags: "Ne-He,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 077.01 neon ... helium 1.10 curve: 077.01 curve_name: neon ... helium curve_x: 1.10 shortname: 077.01_1.10_neon--helium geometry: NCIA_Rep739x5:077.01_110 reference_value: 0.674 group: NobleGases tags: "Ne-He,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 077.01 neon ... helium 1.15 curve: 077.01 curve_name: neon ... helium curve_x: 1.15 shortname: 077.01_1.15_neon--helium geometry: NCIA_Rep739x5:077.01_115 reference_value: 0.364 group: NobleGases tags: "Ne-He,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 077.01 neon ... helium 1.25 curve: 077.01 curve_name: neon ... helium curve_x: 1.25 shortname: 077.01_1.25_neon--helium geometry: NCIA_Rep739x5:077.01_125 reference_value: 0.074 group: NobleGases tags: "Ne-He,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 078.01 neon ... neon 1.00 curve: 078.01 curve_name: neon ... neon curve_x: 1.00 shortname: 078.01_1.00_neon--neon geometry: NCIA_Rep739x5:078.01_100 reference_value: 1.904 group: NobleGases tags: "Ne-Ne,scaling1.00,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 078.01 neon ... neon 1.05 curve: 078.01 curve_name: neon ... neon curve_x: 1.05 shortname: 078.01_1.05_neon--neon geometry: NCIA_Rep739x5:078.01_105 reference_value: 0.993 group: NobleGases tags: "Ne-Ne,scaling1.05,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 078.01 neon ... neon 1.10 curve: 078.01 curve_name: neon ... neon curve_x: 1.10 shortname: 078.01_1.10_neon--neon geometry: NCIA_Rep739x5:078.01_110 reference_value: 0.480 group: NobleGases tags: "Ne-Ne,scaling1.10,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 078.01 neon ... neon 1.15 curve: 078.01 curve_name: neon ... neon curve_x: 1.15 shortname: 078.01_1.15_neon--neon geometry: NCIA_Rep739x5:078.01_115 reference_value: 0.198 group: NobleGases tags: "Ne-Ne,scaling1.15,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 078.01 neon ... neon 1.25 curve: 078.01 curve_name: neon ... neon curve_x: 1.25 shortname: 078.01_1.25_neon--neon geometry: NCIA_Rep739x5:078.01_125 reference_value: -0.026 group: NobleGases tags: "Ne-Ne,scaling1.25,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 079.01 borane(H) ... argon 1.00 curve: 079.01 curve_name: borane(H) ... argon curve_x: 1.00 shortname: 079.01_1.00_borane_H--argon geometry: NCIA_Rep739x5:079.01_100 reference_value: 2.124 group: NobleGases tags: "Ar-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 079.01 borane(H) ... argon 1.05 curve: 079.01 curve_name: borane(H) ... argon curve_x: 1.05 shortname: 079.01_1.05_borane_H--argon geometry: NCIA_Rep739x5:079.01_105 reference_value: 1.187 group: NobleGases tags: "Ar-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 079.01 borane(H) ... argon 1.10 curve: 079.01 curve_name: borane(H) ... argon curve_x: 1.10 shortname: 079.01_1.10_borane_H--argon geometry: NCIA_Rep739x5:079.01_110 reference_value: 0.592 group: NobleGases tags: "Ar-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 079.01 borane(H) ... argon 1.15 curve: 079.01 curve_name: borane(H) ... argon curve_x: 1.15 shortname: 079.01_1.15_borane_H--argon geometry: NCIA_Rep739x5:079.01_115 reference_value: 0.224 group: NobleGases tags: "Ar-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 079.01 borane(H) ... argon 1.25 curve: 079.01 curve_name: borane(H) ... argon curve_x: 1.25 shortname: 079.01_1.25_borane_H--argon geometry: NCIA_Rep739x5:079.01_125 reference_value: -0.117 group: NobleGases tags: "Ar-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 079.02 dihydrogen ... argon 1.00 curve: 079.02 curve_name: dihydrogen ... argon curve_x: 1.00 shortname: 079.02_1.00_dihydrogen--argon geometry: NCIA_Rep739x5:079.02_100 reference_value: 2.169 group: NobleGases tags: "Ar-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 079.02 dihydrogen ... argon 1.05 curve: 079.02 curve_name: dihydrogen ... argon curve_x: 1.05 shortname: 079.02_1.05_dihydrogen--argon geometry: NCIA_Rep739x5:079.02_105 reference_value: 1.258 group: NobleGases tags: "Ar-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 079.02 dihydrogen ... argon 1.10 curve: 079.02 curve_name: dihydrogen ... argon curve_x: 1.10 shortname: 079.02_1.10_dihydrogen--argon geometry: NCIA_Rep739x5:079.02_110 reference_value: 0.674 group: NobleGases tags: "Ar-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 079.02 dihydrogen ... argon 1.15 curve: 079.02 curve_name: dihydrogen ... argon curve_x: 1.15 shortname: 079.02_1.15_dihydrogen--argon geometry: NCIA_Rep739x5:079.02_115 reference_value: 0.309 group: NobleGases tags: "Ar-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 079.02 dihydrogen ... argon 1.25 curve: 079.02 curve_name: dihydrogen ... argon curve_x: 1.25 shortname: 079.02_1.25_dihydrogen--argon geometry: NCIA_Rep739x5:079.02_125 reference_value: -0.039 group: NobleGases tags: "Ar-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 079.03 ethyne(H) ... argon 1.00 curve: 079.03 curve_name: ethyne(H) ... argon curve_x: 1.00 shortname: 079.03_1.00_ethyne_H--argon geometry: NCIA_Rep739x5:079.03_100 reference_value: 2.282 group: NobleGases tags: "Ar-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 079.03 ethyne(H) ... argon 1.05 curve: 079.03 curve_name: ethyne(H) ... argon curve_x: 1.05 shortname: 079.03_1.05_ethyne_H--argon geometry: NCIA_Rep739x5:079.03_105 reference_value: 1.210 group: NobleGases tags: "Ar-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 079.03 ethyne(H) ... argon 1.10 curve: 079.03 curve_name: ethyne(H) ... argon curve_x: 1.10 shortname: 079.03_1.10_ethyne_H--argon geometry: NCIA_Rep739x5:079.03_110 reference_value: 0.532 group: NobleGases tags: "Ar-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 079.03 ethyne(H) ... argon 1.15 curve: 079.03 curve_name: ethyne(H) ... argon curve_x: 1.15 shortname: 079.03_1.15_ethyne_H--argon geometry: NCIA_Rep739x5:079.03_115 reference_value: 0.119 group: NobleGases tags: "Ar-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 079.03 ethyne(H) ... argon 1.25 curve: 079.03 curve_name: ethyne(H) ... argon curve_x: 1.25 shortname: 079.03_1.25_ethyne_H--argon geometry: NCIA_Rep739x5:079.03_125 reference_value: -0.251 group: NobleGases tags: "Ar-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 079.04 hydrogen fluoride ... argon 1.00 curve: 079.04 curve_name: hydrogen fluoride ... argon curve_x: 1.00 shortname: 079.04_1.00_hydrogen_fluoride--argon geometry: NCIA_Rep739x5:079.04_100 reference_value: 2.568 group: NobleGases tags: "Ar-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 079.04 hydrogen fluoride ... argon 1.05 curve: 079.04 curve_name: hydrogen fluoride ... argon curve_x: 1.05 shortname: 079.04_1.05_hydrogen_fluoride--argon geometry: NCIA_Rep739x5:079.04_105 reference_value: 1.242 group: NobleGases tags: "Ar-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 079.04 hydrogen fluoride ... argon 1.10 curve: 079.04 curve_name: hydrogen fluoride ... argon curve_x: 1.10 shortname: 079.04_1.10_hydrogen_fluoride--argon geometry: NCIA_Rep739x5:079.04_110 reference_value: 0.406 group: NobleGases tags: "Ar-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 079.04 hydrogen fluoride ... argon 1.15 curve: 079.04 curve_name: hydrogen fluoride ... argon curve_x: 1.15 shortname: 079.04_1.15_hydrogen_fluoride--argon geometry: NCIA_Rep739x5:079.04_115 reference_value: -0.099 group: NobleGases tags: "Ar-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 079.04 hydrogen fluoride ... argon 1.25 curve: 079.04 curve_name: hydrogen fluoride ... argon curve_x: 1.25 shortname: 079.04_1.25_hydrogen_fluoride--argon geometry: NCIA_Rep739x5:079.04_125 reference_value: -0.533 group: NobleGases tags: "Ar-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 079.05 methane(H) ... argon 1.00 curve: 079.05 curve_name: methane(H) ... argon curve_x: 1.00 shortname: 079.05_1.00_methane_H--argon geometry: NCIA_Rep739x5:079.05_100 reference_value: 2.152 group: NobleGases tags: "Ar-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 079.05 methane(H) ... argon 1.05 curve: 079.05 curve_name: methane(H) ... argon curve_x: 1.05 shortname: 079.05_1.05_methane_H--argon geometry: NCIA_Rep739x5:079.05_105 reference_value: 1.179 group: NobleGases tags: "Ar-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 079.05 methane(H) ... argon 1.10 curve: 079.05 curve_name: methane(H) ... argon curve_x: 1.10 shortname: 079.05_1.10_methane_H--argon geometry: NCIA_Rep739x5:079.05_110 reference_value: 0.563 group: NobleGases tags: "Ar-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 079.05 methane(H) ... argon 1.15 curve: 079.05 curve_name: methane(H) ... argon curve_x: 1.15 shortname: 079.05_1.15_methane_H--argon geometry: NCIA_Rep739x5:079.05_115 reference_value: 0.184 group: NobleGases tags: "Ar-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 079.05 methane(H) ... argon 1.25 curve: 079.05 curve_name: methane(H) ... argon curve_x: 1.25 shortname: 079.05_1.25_methane_H--argon geometry: NCIA_Rep739x5:079.05_125 reference_value: -0.164 group: NobleGases tags: "Ar-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 080.01 benzene ... argon 1.00 curve: 080.01 curve_name: benzene ... argon curve_x: 1.00 shortname: 080.01_1.00_benzene--argon geometry: NCIA_Rep739x5:080.01_100 reference_value: 1.818 group: NobleGases tags: "Ar-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 080.01 benzene ... argon 1.05 curve: 080.01 curve_name: benzene ... argon curve_x: 1.05 shortname: 080.01_1.05_benzene--argon geometry: NCIA_Rep739x5:080.01_105 reference_value: 0.453 group: NobleGases tags: "Ar-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 080.01 benzene ... argon 1.10 curve: 080.01 curve_name: benzene ... argon curve_x: 1.10 shortname: 080.01_1.10_benzene--argon geometry: NCIA_Rep739x5:080.01_110 reference_value: -0.292 group: NobleGases tags: "Ar-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 080.01 benzene ... argon 1.15 curve: 080.01 curve_name: benzene ... argon curve_x: 1.15 shortname: 080.01_1.15_benzene--argon geometry: NCIA_Rep739x5:080.01_115 reference_value: -0.660 group: NobleGases tags: "Ar-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 080.01 benzene ... argon 1.25 curve: 080.01 curve_name: benzene ... argon curve_x: 1.25 shortname: 080.01_1.25_benzene--argon geometry: NCIA_Rep739x5:080.01_125 reference_value: -0.829 group: NobleGases tags: "Ar-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 080.02 ethene ... argon 1.00 curve: 080.02 curve_name: ethene ... argon curve_x: 1.00 shortname: 080.02_1.00_ethene--argon geometry: NCIA_Rep739x5:080.02_100 reference_value: 1.950 group: NobleGases tags: "Ar-C,scaling1.00,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 080.02 ethene ... argon 1.05 curve: 080.02 curve_name: ethene ... argon curve_x: 1.05 shortname: 080.02_1.05_ethene--argon geometry: NCIA_Rep739x5:080.02_105 reference_value: 0.834 group: NobleGases tags: "Ar-C,scaling1.05,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 080.02 ethene ... argon 1.10 curve: 080.02 curve_name: ethene ... argon curve_x: 1.10 shortname: 080.02_1.10_ethene--argon geometry: NCIA_Rep739x5:080.02_110 reference_value: 0.200 group: NobleGases tags: "Ar-C,scaling1.10,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 080.02 ethene ... argon 1.15 curve: 080.02 curve_name: ethene ... argon curve_x: 1.15 shortname: 080.02_1.15_ethene--argon geometry: NCIA_Rep739x5:080.02_115 reference_value: -0.139 group: NobleGases tags: "Ar-C,scaling1.15,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 080.02 ethene ... argon 1.25 curve: 080.02 curve_name: ethene ... argon curve_x: 1.25 shortname: 080.02_1.25_ethene--argon geometry: NCIA_Rep739x5:080.02_125 reference_value: -0.364 group: NobleGases tags: "Ar-C,scaling1.25,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 080.03 ethyne(C) ... argon 1.00 curve: 080.03 curve_name: ethyne(C) ... argon curve_x: 1.00 shortname: 080.03_1.00_ethyne_C--argon geometry: NCIA_Rep739x5:080.03_100 reference_value: 1.893 group: NobleGases tags: "Ar-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 080.03 ethyne(C) ... argon 1.05 curve: 080.03 curve_name: ethyne(C) ... argon curve_x: 1.05 shortname: 080.03_1.05_ethyne_C--argon geometry: NCIA_Rep739x5:080.03_105 reference_value: 0.790 group: NobleGases tags: "Ar-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 080.03 ethyne(C) ... argon 1.10 curve: 080.03 curve_name: ethyne(C) ... argon curve_x: 1.10 shortname: 080.03_1.10_ethyne_C--argon geometry: NCIA_Rep739x5:080.03_110 reference_value: 0.176 group: NobleGases tags: "Ar-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 080.03 ethyne(C) ... argon 1.15 curve: 080.03 curve_name: ethyne(C) ... argon curve_x: 1.15 shortname: 080.03_1.15_ethyne_C--argon geometry: NCIA_Rep739x5:080.03_115 reference_value: -0.145 group: NobleGases tags: "Ar-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 080.03 ethyne(C) ... argon 1.25 curve: 080.03 curve_name: ethyne(C) ... argon curve_x: 1.25 shortname: 080.03_1.25_ethyne_C--argon geometry: NCIA_Rep739x5:080.03_125 reference_value: -0.348 group: NobleGases tags: "Ar-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 080.04 methane(C) ... argon 1.00 curve: 080.04 curve_name: methane(C) ... argon curve_x: 1.00 shortname: 080.04_1.00_methane_C--argon geometry: NCIA_Rep739x5:080.04_100 reference_value: 1.568 group: NobleGases tags: "Ar-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 080.04 methane(C) ... argon 1.05 curve: 080.04 curve_name: methane(C) ... argon curve_x: 1.05 shortname: 080.04_1.05_methane_C--argon geometry: NCIA_Rep739x5:080.04_105 reference_value: 0.577 group: NobleGases tags: "Ar-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 080.04 methane(C) ... argon 1.10 curve: 080.04 curve_name: methane(C) ... argon curve_x: 1.10 shortname: 080.04_1.10_methane_C--argon geometry: NCIA_Rep739x5:080.04_110 reference_value: 0.031 group: NobleGases tags: "Ar-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 080.04 methane(C) ... argon 1.15 curve: 080.04 curve_name: methane(C) ... argon curve_x: 1.15 shortname: 080.04_1.15_methane_C--argon geometry: NCIA_Rep739x5:080.04_115 reference_value: -0.246 group: NobleGases tags: "Ar-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 080.04 methane(C) ... argon 1.25 curve: 080.04 curve_name: methane(C) ... argon curve_x: 1.25 shortname: 080.04_1.25_methane_C--argon geometry: NCIA_Rep739x5:080.04_125 reference_value: -0.402 group: NobleGases tags: "Ar-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 081.01 argon ... ammonia 1.00 curve: 081.01 curve_name: argon ... ammonia curve_x: 1.00 shortname: 081.01_1.00_argon--ammonia geometry: NCIA_Rep739x5:081.01_100 reference_value: 1.946 group: NobleGases tags: "Ar-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 081.01 argon ... ammonia 1.05 curve: 081.01 curve_name: argon ... ammonia curve_x: 1.05 shortname: 081.01_1.05_argon--ammonia geometry: NCIA_Rep739x5:081.01_105 reference_value: 0.866 group: NobleGases tags: "Ar-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 081.01 argon ... ammonia 1.10 curve: 081.01 curve_name: argon ... ammonia curve_x: 1.10 shortname: 081.01_1.10_argon--ammonia geometry: NCIA_Rep739x5:081.01_110 reference_value: 0.258 group: NobleGases tags: "Ar-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 081.01 argon ... ammonia 1.15 curve: 081.01 curve_name: argon ... ammonia curve_x: 1.15 shortname: 081.01_1.15_argon--ammonia geometry: NCIA_Rep739x5:081.01_115 reference_value: -0.068 group: NobleGases tags: "Ar-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 081.01 argon ... ammonia 1.25 curve: 081.01 curve_name: argon ... ammonia curve_x: 1.25 shortname: 081.01_1.25_argon--ammonia geometry: NCIA_Rep739x5:081.01_125 reference_value: -0.289 group: NobleGases tags: "Ar-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 081.02 hydrogen cyanide ... argon 1.00 curve: 081.02 curve_name: hydrogen cyanide ... argon curve_x: 1.00 shortname: 081.02_1.00_hydrogen_cyanide--argon geometry: NCIA_Rep739x5:081.02_100 reference_value: 1.850 group: NobleGases tags: "Ar-N,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 081.02 hydrogen cyanide ... argon 1.05 curve: 081.02 curve_name: hydrogen cyanide ... argon curve_x: 1.05 shortname: 081.02_1.05_hydrogen_cyanide--argon geometry: NCIA_Rep739x5:081.02_105 reference_value: 0.767 group: NobleGases tags: "Ar-N,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 081.02 hydrogen cyanide ... argon 1.10 curve: 081.02 curve_name: hydrogen cyanide ... argon curve_x: 1.10 shortname: 081.02_1.10_hydrogen_cyanide--argon geometry: NCIA_Rep739x5:081.02_110 reference_value: 0.177 group: NobleGases tags: "Ar-N,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 081.02 hydrogen cyanide ... argon 1.15 curve: 081.02 curve_name: hydrogen cyanide ... argon curve_x: 1.15 shortname: 081.02_1.15_hydrogen_cyanide--argon geometry: NCIA_Rep739x5:081.02_115 reference_value: -0.125 group: NobleGases tags: "Ar-N,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 081.02 hydrogen cyanide ... argon 1.25 curve: 081.02 curve_name: hydrogen cyanide ... argon curve_x: 1.25 shortname: 081.02_1.25_hydrogen_cyanide--argon geometry: NCIA_Rep739x5:081.02_125 reference_value: -0.310 group: NobleGases tags: "Ar-N,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 081.03 methylamine ... argon 1.00 curve: 081.03 curve_name: methylamine ... argon curve_x: 1.00 shortname: 081.03_1.00_methylamine--argon geometry: NCIA_Rep739x5:081.03_100 reference_value: 2.065 group: NobleGases tags: "Ar-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 081.03 methylamine ... argon 1.05 curve: 081.03 curve_name: methylamine ... argon curve_x: 1.05 shortname: 081.03_1.05_methylamine--argon geometry: NCIA_Rep739x5:081.03_105 reference_value: 0.875 group: NobleGases tags: "Ar-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 081.03 methylamine ... argon 1.10 curve: 081.03 curve_name: methylamine ... argon curve_x: 1.10 shortname: 081.03_1.10_methylamine--argon geometry: NCIA_Rep739x5:081.03_110 reference_value: 0.204 group: NobleGases tags: "Ar-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 081.03 methylamine ... argon 1.15 curve: 081.03 curve_name: methylamine ... argon curve_x: 1.15 shortname: 081.03_1.15_methylamine--argon geometry: NCIA_Rep739x5:081.03_115 reference_value: -0.154 group: NobleGases tags: "Ar-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 081.03 methylamine ... argon 1.25 curve: 081.03 curve_name: methylamine ... argon curve_x: 1.25 shortname: 081.03_1.25_methylamine--argon geometry: NCIA_Rep739x5:081.03_125 reference_value: -0.391 group: NobleGases tags: "Ar-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 081.04 nitromethane ... argon 1.00 curve: 081.04 curve_name: nitromethane ... argon curve_x: 1.00 shortname: 081.04_1.00_nitromethane--argon geometry: NCIA_Rep739x5:081.04_100 reference_value: 0.954 group: NobleGases tags: "Ar-N,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 081.04 nitromethane ... argon 1.05 curve: 081.04 curve_name: nitromethane ... argon curve_x: 1.05 shortname: 081.04_1.05_nitromethane--argon geometry: NCIA_Rep739x5:081.04_105 reference_value: -0.196 group: NobleGases tags: "Ar-N,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 081.04 nitromethane ... argon 1.10 curve: 081.04 curve_name: nitromethane ... argon curve_x: 1.10 shortname: 081.04_1.10_nitromethane--argon geometry: NCIA_Rep739x5:081.04_110 reference_value: -0.746 group: NobleGases tags: "Ar-N,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 081.04 nitromethane ... argon 1.15 curve: 081.04 curve_name: nitromethane ... argon curve_x: 1.15 shortname: 081.04_1.15_nitromethane--argon geometry: NCIA_Rep739x5:081.04_115 reference_value: -0.956 group: NobleGases tags: "Ar-N,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 081.04 nitromethane ... argon 1.25 curve: 081.04 curve_name: nitromethane ... argon curve_x: 1.25 shortname: 081.04_1.25_nitromethane--argon geometry: NCIA_Rep739x5:081.04_125 reference_value: -0.921 group: NobleGases tags: "Ar-N,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 081.05 pyridine ... argon 1.00 curve: 081.05 curve_name: pyridine ... argon curve_x: 1.00 shortname: 081.05_1.00_pyridine--argon geometry: NCIA_Rep739x5:081.05_100 reference_value: 2.057 group: NobleGases tags: "Ar-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 081.05 pyridine ... argon 1.05 curve: 081.05 curve_name: pyridine ... argon curve_x: 1.05 shortname: 081.05_1.05_pyridine--argon geometry: NCIA_Rep739x5:081.05_105 reference_value: 0.807 group: NobleGases tags: "Ar-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 081.05 pyridine ... argon 1.10 curve: 081.05 curve_name: pyridine ... argon curve_x: 1.10 shortname: 081.05_1.10_pyridine--argon geometry: NCIA_Rep739x5:081.05_110 reference_value: 0.111 group: NobleGases tags: "Ar-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 081.05 pyridine ... argon 1.15 curve: 081.05 curve_name: pyridine ... argon curve_x: 1.15 shortname: 081.05_1.15_pyridine--argon geometry: NCIA_Rep739x5:081.05_115 reference_value: -0.253 group: NobleGases tags: "Ar-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 081.05 pyridine ... argon 1.25 curve: 081.05 curve_name: pyridine ... argon curve_x: 1.25 shortname: 081.05_1.25_pyridine--argon geometry: NCIA_Rep739x5:081.05_125 reference_value: -0.481 group: NobleGases tags: "Ar-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 082.01 argon ... acetone 1.00 curve: 082.01 curve_name: argon ... acetone curve_x: 1.00 shortname: 082.01_1.00_argon--acetone geometry: NCIA_Rep739x5:082.01_100 reference_value: 1.557 group: NobleGases tags: "Ar-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 082.01 argon ... acetone 1.05 curve: 082.01 curve_name: argon ... acetone curve_x: 1.05 shortname: 082.01_1.05_argon--acetone geometry: NCIA_Rep739x5:082.01_105 reference_value: 0.478 group: NobleGases tags: "Ar-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 082.01 argon ... acetone 1.10 curve: 082.01 curve_name: argon ... acetone curve_x: 1.10 shortname: 082.01_1.10_argon--acetone geometry: NCIA_Rep739x5:082.01_110 reference_value: -0.090 group: NobleGases tags: "Ar-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 082.01 argon ... acetone 1.15 curve: 082.01 curve_name: argon ... acetone curve_x: 1.15 shortname: 082.01_1.15_argon--acetone geometry: NCIA_Rep739x5:082.01_115 reference_value: -0.363 group: NobleGases tags: "Ar-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 082.01 argon ... acetone 1.25 curve: 082.01 curve_name: argon ... acetone curve_x: 1.25 shortname: 082.01_1.25_argon--acetone geometry: NCIA_Rep739x5:082.01_125 reference_value: -0.488 group: NobleGases tags: "Ar-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 082.02 furan ... argon 1.00 curve: 082.02 curve_name: furan ... argon curve_x: 1.00 shortname: 082.02_1.00_furan--argon geometry: NCIA_Rep739x5:082.02_100 reference_value: 1.760 group: NobleGases tags: "Ar-O,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 082.02 furan ... argon 1.05 curve: 082.02 curve_name: furan ... argon curve_x: 1.05 shortname: 082.02_1.05_furan--argon geometry: NCIA_Rep739x5:082.02_105 reference_value: 0.619 group: NobleGases tags: "Ar-O,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 082.02 furan ... argon 1.10 curve: 082.02 curve_name: furan ... argon curve_x: 1.10 shortname: 082.02_1.10_furan--argon geometry: NCIA_Rep739x5:082.02_110 reference_value: 0.006 group: NobleGases tags: "Ar-O,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 082.02 furan ... argon 1.15 curve: 082.02 curve_name: furan ... argon curve_x: 1.15 shortname: 082.02_1.15_furan--argon geometry: NCIA_Rep739x5:082.02_115 reference_value: -0.299 group: NobleGases tags: "Ar-O,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 082.02 furan ... argon 1.25 curve: 082.02 curve_name: furan ... argon curve_x: 1.25 shortname: 082.02_1.25_furan--argon geometry: NCIA_Rep739x5:082.02_125 reference_value: -0.461 group: NobleGases tags: "Ar-O,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 082.03 methanol ... argon 1.00 curve: 082.03 curve_name: methanol ... argon curve_x: 1.00 shortname: 082.03_1.00_methanol--argon geometry: NCIA_Rep739x5:082.03_100 reference_value: 1.703 group: NobleGases tags: "Ar-O,scaling1.00,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 082.03 methanol ... argon 1.05 curve: 082.03 curve_name: methanol ... argon curve_x: 1.05 shortname: 082.03_1.05_methanol--argon geometry: NCIA_Rep739x5:082.03_105 reference_value: 0.605 group: NobleGases tags: "Ar-O,scaling1.05,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 082.03 methanol ... argon 1.10 curve: 082.03 curve_name: methanol ... argon curve_x: 1.10 shortname: 082.03_1.10_methanol--argon geometry: NCIA_Rep739x5:082.03_110 reference_value: 0.016 group: NobleGases tags: "Ar-O,scaling1.10,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 082.03 methanol ... argon 1.15 curve: 082.03 curve_name: methanol ... argon curve_x: 1.15 shortname: 082.03_1.15_methanol--argon geometry: NCIA_Rep739x5:082.03_115 reference_value: -0.277 group: NobleGases tags: "Ar-O,scaling1.15,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 082.03 methanol ... argon 1.25 curve: 082.03 curve_name: methanol ... argon curve_x: 1.25 shortname: 082.03_1.25_methanol--argon geometry: NCIA_Rep739x5:082.03_125 reference_value: -0.431 group: NobleGases tags: "Ar-O,scaling1.25,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 082.04 water ... argon 1.00 curve: 082.04 curve_name: water ... argon curve_x: 1.00 shortname: 082.04_1.00_water--argon geometry: NCIA_Rep739x5:082.04_100 reference_value: 1.713 group: NobleGases tags: "Ar-O,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 082.04 water ... argon 1.05 curve: 082.04 curve_name: water ... argon curve_x: 1.05 shortname: 082.04_1.05_water--argon geometry: NCIA_Rep739x5:082.04_105 reference_value: 0.674 group: NobleGases tags: "Ar-O,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 082.04 water ... argon 1.10 curve: 082.04 curve_name: water ... argon curve_x: 1.10 shortname: 082.04_1.10_water--argon geometry: NCIA_Rep739x5:082.04_110 reference_value: 0.115 group: NobleGases tags: "Ar-O,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 082.04 water ... argon 1.15 curve: 082.04 curve_name: water ... argon curve_x: 1.15 shortname: 082.04_1.15_water--argon geometry: NCIA_Rep739x5:082.04_115 reference_value: -0.164 group: NobleGases tags: "Ar-O,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 082.04 water ... argon 1.25 curve: 082.04 curve_name: water ... argon curve_x: 1.25 shortname: 082.04_1.25_water--argon geometry: NCIA_Rep739x5:082.04_125 reference_value: -0.324 group: NobleGases tags: "Ar-O,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 083.01 argon ... CH3PCH2 1.00 curve: 083.01 curve_name: argon ... CH3PCH2 curve_x: 1.00 shortname: 083.01_1.00_argon--CH3PCH2 geometry: NCIA_Rep739x5:083.01_100 reference_value: 2.249 group: NobleGases tags: "Ar-P,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 083.01 argon ... CH3PCH2 1.05 curve: 083.01 curve_name: argon ... CH3PCH2 curve_x: 1.05 shortname: 083.01_1.05_argon--CH3PCH2 geometry: NCIA_Rep739x5:083.01_105 reference_value: 0.990 group: NobleGases tags: "Ar-P,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 083.01 argon ... CH3PCH2 1.10 curve: 083.01 curve_name: argon ... CH3PCH2 curve_x: 1.10 shortname: 083.01_1.10_argon--CH3PCH2 geometry: NCIA_Rep739x5:083.01_110 reference_value: 0.287 group: NobleGases tags: "Ar-P,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 083.01 argon ... CH3PCH2 1.15 curve: 083.01 curve_name: argon ... CH3PCH2 curve_x: 1.15 shortname: 083.01_1.15_argon--CH3PCH2 geometry: NCIA_Rep739x5:083.01_115 reference_value: -0.083 group: NobleGases tags: "Ar-P,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 083.01 argon ... CH3PCH2 1.25 curve: 083.01 curve_name: argon ... CH3PCH2 curve_x: 1.25 shortname: 083.01_1.25_argon--CH3PCH2 geometry: NCIA_Rep739x5:083.01_125 reference_value: -0.325 group: NobleGases tags: "Ar-P,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 083.02 phosphine ... argon 1.00 curve: 083.02 curve_name: phosphine ... argon curve_x: 1.00 shortname: 083.02_1.00_phosphine--argon geometry: NCIA_Rep739x5:083.02_100 reference_value: 2.177 group: NobleGases tags: "Ar-P,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 083.02 phosphine ... argon 1.05 curve: 083.02 curve_name: phosphine ... argon curve_x: 1.05 shortname: 083.02_1.05_phosphine--argon geometry: NCIA_Rep739x5:083.02_105 reference_value: 0.975 group: NobleGases tags: "Ar-P,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 083.02 phosphine ... argon 1.10 curve: 083.02 curve_name: phosphine ... argon curve_x: 1.10 shortname: 083.02_1.10_phosphine--argon geometry: NCIA_Rep739x5:083.02_110 reference_value: 0.306 group: NobleGases tags: "Ar-P,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 083.02 phosphine ... argon 1.15 curve: 083.02 curve_name: phosphine ... argon curve_x: 1.15 shortname: 083.02_1.15_phosphine--argon geometry: NCIA_Rep739x5:083.02_115 reference_value: -0.045 group: NobleGases tags: "Ar-P,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 083.02 phosphine ... argon 1.25 curve: 083.02 curve_name: phosphine ... argon curve_x: 1.25 shortname: 083.02_1.25_phosphine--argon geometry: NCIA_Rep739x5:083.02_125 reference_value: -0.273 group: NobleGases tags: "Ar-P,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 083.03 trimethylphosphine ... argon 1.00 curve: 083.03 curve_name: trimethylphosphine ... argon curve_x: 1.00 shortname: 083.03_1.00_trimethylphosphine--argon geometry: NCIA_Rep739x5:083.03_100 reference_value: 2.277 group: NobleGases tags: "Ar-P,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 083.03 trimethylphosphine ... argon 1.05 curve: 083.03 curve_name: trimethylphosphine ... argon curve_x: 1.05 shortname: 083.03_1.05_trimethylphosphine--argon geometry: NCIA_Rep739x5:083.03_105 reference_value: 0.995 group: NobleGases tags: "Ar-P,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 083.03 trimethylphosphine ... argon 1.10 curve: 083.03 curve_name: trimethylphosphine ... argon curve_x: 1.10 shortname: 083.03_1.10_trimethylphosphine--argon geometry: NCIA_Rep739x5:083.03_110 reference_value: 0.274 group: NobleGases tags: "Ar-P,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 083.03 trimethylphosphine ... argon 1.15 curve: 083.03 curve_name: trimethylphosphine ... argon curve_x: 1.15 shortname: 083.03_1.15_trimethylphosphine--argon geometry: NCIA_Rep739x5:083.03_115 reference_value: -0.108 group: NobleGases tags: "Ar-P,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 083.03 trimethylphosphine ... argon 1.25 curve: 083.03 curve_name: trimethylphosphine ... argon curve_x: 1.25 shortname: 083.03_1.25_trimethylphosphine--argon geometry: NCIA_Rep739x5:083.03_125 reference_value: -0.359 group: NobleGases tags: "Ar-P,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 084.01 hydrogen sulfide ... argon 1.00 curve: 084.01 curve_name: hydrogen sulfide ... argon curve_x: 1.00 shortname: 084.01_1.00_hydrogen_sulfide--argon geometry: NCIA_Rep739x5:084.01_100 reference_value: 1.946 group: NobleGases tags: "Ar-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 084.01 hydrogen sulfide ... argon 1.05 curve: 084.01 curve_name: hydrogen sulfide ... argon curve_x: 1.05 shortname: 084.01_1.05_hydrogen_sulfide--argon geometry: NCIA_Rep739x5:084.01_105 reference_value: 0.760 group: NobleGases tags: "Ar-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 084.01 hydrogen sulfide ... argon 1.10 curve: 084.01 curve_name: hydrogen sulfide ... argon curve_x: 1.10 shortname: 084.01_1.10_hydrogen_sulfide--argon geometry: NCIA_Rep739x5:084.01_110 reference_value: 0.129 group: NobleGases tags: "Ar-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 084.01 hydrogen sulfide ... argon 1.15 curve: 084.01 curve_name: hydrogen sulfide ... argon curve_x: 1.15 shortname: 084.01_1.15_hydrogen_sulfide--argon geometry: NCIA_Rep739x5:084.01_115 reference_value: -0.181 group: NobleGases tags: "Ar-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 084.01 hydrogen sulfide ... argon 1.25 curve: 084.01 curve_name: hydrogen sulfide ... argon curve_x: 1.25 shortname: 084.01_1.25_hydrogen_sulfide--argon geometry: NCIA_Rep739x5:084.01_125 reference_value: -0.348 group: NobleGases tags: "Ar-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 084.02 methanethiol ... argon 1.00 curve: 084.02 curve_name: methanethiol ... argon curve_x: 1.00 shortname: 084.02_1.00_methanethiol--argon geometry: NCIA_Rep739x5:084.02_100 reference_value: 1.934 group: NobleGases tags: "Ar-S,scaling1.00,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 084.02 methanethiol ... argon 1.05 curve: 084.02 curve_name: methanethiol ... argon curve_x: 1.05 shortname: 084.02_1.05_methanethiol--argon geometry: NCIA_Rep739x5:084.02_105 reference_value: 0.727 group: NobleGases tags: "Ar-S,scaling1.05,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 084.02 methanethiol ... argon 1.10 curve: 084.02 curve_name: methanethiol ... argon curve_x: 1.10 shortname: 084.02_1.10_methanethiol--argon geometry: NCIA_Rep739x5:084.02_110 reference_value: 0.084 group: NobleGases tags: "Ar-S,scaling1.10,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 084.02 methanethiol ... argon 1.15 curve: 084.02 curve_name: methanethiol ... argon curve_x: 1.15 shortname: 084.02_1.15_methanethiol--argon geometry: NCIA_Rep739x5:084.02_115 reference_value: -0.233 group: NobleGases tags: "Ar-S,scaling1.15,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 084.02 methanethiol ... argon 1.25 curve: 084.02 curve_name: methanethiol ... argon curve_x: 1.25 shortname: 084.02_1.25_methanethiol--argon geometry: NCIA_Rep739x5:084.02_125 reference_value: -0.398 group: NobleGases tags: "Ar-S,scaling1.25,cluster100,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 084.03 thioacetone ... argon 1.00 curve: 084.03 curve_name: thioacetone ... argon curve_x: 1.00 shortname: 084.03_1.00_thioacetone--argon geometry: NCIA_Rep739x5:084.03_100 reference_value: 1.754 group: NobleGases tags: "Ar-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 084.03 thioacetone ... argon 1.05 curve: 084.03 curve_name: thioacetone ... argon curve_x: 1.05 shortname: 084.03_1.05_thioacetone--argon geometry: NCIA_Rep739x5:084.03_105 reference_value: 0.563 group: NobleGases tags: "Ar-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 084.03 thioacetone ... argon 1.10 curve: 084.03 curve_name: thioacetone ... argon curve_x: 1.10 shortname: 084.03_1.10_thioacetone--argon geometry: NCIA_Rep739x5:084.03_110 reference_value: -0.064 group: NobleGases tags: "Ar-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 084.03 thioacetone ... argon 1.15 curve: 084.03 curve_name: thioacetone ... argon curve_x: 1.15 shortname: 084.03_1.15_thioacetone--argon geometry: NCIA_Rep739x5:084.03_115 reference_value: -0.362 group: NobleGases tags: "Ar-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 084.03 thioacetone ... argon 1.25 curve: 084.03 curve_name: thioacetone ... argon curve_x: 1.25 shortname: 084.03_1.25_thioacetone--argon geometry: NCIA_Rep739x5:084.03_125 reference_value: -0.495 group: NobleGases tags: "Ar-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 084.04 thiophene ... argon 1.00 curve: 084.04 curve_name: thiophene ... argon curve_x: 1.00 shortname: 084.04_1.00_thiophene--argon geometry: NCIA_Rep739x5:084.04_100 reference_value: 1.946 group: NobleGases tags: "Ar-S,scaling1.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 084.04 thiophene ... argon 1.05 curve: 084.04 curve_name: thiophene ... argon curve_x: 1.05 shortname: 084.04_1.05_thiophene--argon geometry: NCIA_Rep739x5:084.04_105 reference_value: 0.725 group: NobleGases tags: "Ar-S,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 084.04 thiophene ... argon 1.10 curve: 084.04 curve_name: thiophene ... argon curve_x: 1.10 shortname: 084.04_1.10_thiophene--argon geometry: NCIA_Rep739x5:084.04_110 reference_value: 0.074 group: NobleGases tags: "Ar-S,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 084.04 thiophene ... argon 1.15 curve: 084.04 curve_name: thiophene ... argon curve_x: 1.15 shortname: 084.04_1.15_thiophene--argon geometry: NCIA_Rep739x5:084.04_115 reference_value: -0.245 group: NobleGases tags: "Ar-S,scaling1.15,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 084.04 thiophene ... argon 1.25 curve: 084.04 curve_name: thiophene ... argon curve_x: 1.25 shortname: 084.04_1.25_thiophene--argon geometry: NCIA_Rep739x5:084.04_125 reference_value: -0.412 group: NobleGases tags: "Ar-S,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 085.01 cyanogen fluoride ... argon 1.00 curve: 085.01 curve_name: cyanogen fluoride ... argon curve_x: 1.00 shortname: 085.01_1.00_cyanogen_fluoride--argon geometry: NCIA_Rep739x5:085.01_100 reference_value: 1.679 group: NobleGases tags: "Ar-F,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 085.01 cyanogen fluoride ... argon 1.05 curve: 085.01 curve_name: cyanogen fluoride ... argon curve_x: 1.05 shortname: 085.01_1.05_cyanogen_fluoride--argon geometry: NCIA_Rep739x5:085.01_105 reference_value: 0.517 group: NobleGases tags: "Ar-F,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 085.01 cyanogen fluoride ... argon 1.10 curve: 085.01 curve_name: cyanogen fluoride ... argon curve_x: 1.10 shortname: 085.01_1.10_cyanogen_fluoride--argon geometry: NCIA_Rep739x5:085.01_110 reference_value: -0.092 group: NobleGases tags: "Ar-F,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 085.01 cyanogen fluoride ... argon 1.15 curve: 085.01 curve_name: cyanogen fluoride ... argon curve_x: 1.15 shortname: 085.01_1.15_cyanogen_fluoride--argon geometry: NCIA_Rep739x5:085.01_115 reference_value: -0.383 group: NobleGases tags: "Ar-F,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 085.01 cyanogen fluoride ... argon 1.25 curve: 085.01 curve_name: cyanogen fluoride ... argon curve_x: 1.25 shortname: 085.01_1.25_cyanogen_fluoride--argon geometry: NCIA_Rep739x5:085.01_125 reference_value: -0.512 group: NobleGases tags: "Ar-F,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 085.02 methylfluoride ... argon 1.00 curve: 085.02 curve_name: methylfluoride ... argon curve_x: 1.00 shortname: 085.02_1.00_methylfluoride--argon geometry: NCIA_Rep739x5:085.02_100 reference_value: 1.478 group: NobleGases tags: "Ar-F,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 085.02 methylfluoride ... argon 1.05 curve: 085.02 curve_name: methylfluoride ... argon curve_x: 1.05 shortname: 085.02_1.05_methylfluoride--argon geometry: NCIA_Rep739x5:085.02_105 reference_value: 0.433 group: NobleGases tags: "Ar-F,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 085.02 methylfluoride ... argon 1.10 curve: 085.02 curve_name: methylfluoride ... argon curve_x: 1.10 shortname: 085.02_1.10_methylfluoride--argon geometry: NCIA_Rep739x5:085.02_110 reference_value: -0.122 group: NobleGases tags: "Ar-F,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 085.02 methylfluoride ... argon 1.15 curve: 085.02 curve_name: methylfluoride ... argon curve_x: 1.15 shortname: 085.02_1.15_methylfluoride--argon geometry: NCIA_Rep739x5:085.02_115 reference_value: -0.391 group: NobleGases tags: "Ar-F,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 085.02 methylfluoride ... argon 1.25 curve: 085.02 curve_name: methylfluoride ... argon curve_x: 1.25 shortname: 085.02_1.25_methylfluoride--argon geometry: NCIA_Rep739x5:085.02_125 reference_value: -0.513 group: NobleGases tags: "Ar-F,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 086.01 cyanogen chloride ... argon 1.00 curve: 086.01 curve_name: cyanogen chloride ... argon curve_x: 1.00 shortname: 086.01_1.00_cyanogen_chloride--argon geometry: NCIA_Rep739x5:086.01_100 reference_value: 1.935 group: NobleGases tags: "Ar-Cl,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 086.01 cyanogen chloride ... argon 1.05 curve: 086.01 curve_name: cyanogen chloride ... argon curve_x: 1.05 shortname: 086.01_1.05_cyanogen_chloride--argon geometry: NCIA_Rep739x5:086.01_105 reference_value: 0.643 group: NobleGases tags: "Ar-Cl,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 086.01 cyanogen chloride ... argon 1.10 curve: 086.01 curve_name: cyanogen chloride ... argon curve_x: 1.10 shortname: 086.01_1.10_cyanogen_chloride--argon geometry: NCIA_Rep739x5:086.01_110 reference_value: -0.028 group: NobleGases tags: "Ar-Cl,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 086.01 cyanogen chloride ... argon 1.15 curve: 086.01 curve_name: cyanogen chloride ... argon curve_x: 1.15 shortname: 086.01_1.15_cyanogen_chloride--argon geometry: NCIA_Rep739x5:086.01_115 reference_value: -0.344 group: NobleGases tags: "Ar-Cl,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 086.01 cyanogen chloride ... argon 1.25 curve: 086.01 curve_name: cyanogen chloride ... argon curve_x: 1.25 shortname: 086.01_1.25_cyanogen_chloride--argon geometry: NCIA_Rep739x5:086.01_125 reference_value: -0.483 group: NobleGases tags: "Ar-Cl,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 086.02 methylchloride ... argon 1.00 curve: 086.02 curve_name: methylchloride ... argon curve_x: 1.00 shortname: 086.02_1.00_methylchloride--argon geometry: NCIA_Rep739x5:086.02_100 reference_value: 1.788 group: NobleGases tags: "Ar-Cl,scaling1.00,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 086.02 methylchloride ... argon 1.05 curve: 086.02 curve_name: methylchloride ... argon curve_x: 1.05 shortname: 086.02_1.05_methylchloride--argon geometry: NCIA_Rep739x5:086.02_105 reference_value: 0.556 group: NobleGases tags: "Ar-Cl,scaling1.05,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 086.02 methylchloride ... argon 1.10 curve: 086.02 curve_name: methylchloride ... argon curve_x: 1.10 shortname: 086.02_1.10_methylchloride--argon geometry: NCIA_Rep739x5:086.02_110 reference_value: -0.084 group: NobleGases tags: "Ar-Cl,scaling1.10,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 086.02 methylchloride ... argon 1.15 curve: 086.02 curve_name: methylchloride ... argon curve_x: 1.15 shortname: 086.02_1.15_methylchloride--argon geometry: NCIA_Rep739x5:086.02_115 reference_value: -0.384 group: NobleGases tags: "Ar-Cl,scaling1.15,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 086.02 methylchloride ... argon 1.25 curve: 086.02 curve_name: methylchloride ... argon curve_x: 1.25 shortname: 086.02_1.25_methylchloride--argon geometry: NCIA_Rep739x5:086.02_125 reference_value: -0.511 group: NobleGases tags: "Ar-Cl,scaling1.25,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 087.01 cyanogen bromide ... argon 1.00 curve: 087.01 curve_name: cyanogen bromide ... argon curve_x: 1.00 shortname: 087.01_1.00_cyanogen_bromide--argon geometry: NCIA_Rep739x5:087.01_100 reference_value: 1.838 group: NobleGases tags: "Ar-Br,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 087.01 cyanogen bromide ... argon 1.05 curve: 087.01 curve_name: cyanogen bromide ... argon curve_x: 1.05 shortname: 087.01_1.05_cyanogen_bromide--argon geometry: NCIA_Rep739x5:087.01_105 reference_value: 0.593 group: NobleGases tags: "Ar-Br,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 087.01 cyanogen bromide ... argon 1.10 curve: 087.01 curve_name: cyanogen bromide ... argon curve_x: 1.10 shortname: 087.01_1.10_cyanogen_bromide--argon geometry: NCIA_Rep739x5:087.01_110 reference_value: -0.048 group: NobleGases tags: "Ar-Br,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 087.01 cyanogen bromide ... argon 1.15 curve: 087.01 curve_name: cyanogen bromide ... argon curve_x: 1.15 shortname: 087.01_1.15_cyanogen_bromide--argon geometry: NCIA_Rep739x5:087.01_115 reference_value: -0.347 group: NobleGases tags: "Ar-Br,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 087.01 cyanogen bromide ... argon 1.25 curve: 087.01 curve_name: cyanogen bromide ... argon curve_x: 1.25 shortname: 087.01_1.25_cyanogen_bromide--argon geometry: NCIA_Rep739x5:087.01_125 reference_value: -0.472 group: NobleGases tags: "Ar-Br,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 087.02 methylbromide ... argon 1.00 curve: 087.02 curve_name: methylbromide ... argon curve_x: 1.00 shortname: 087.02_1.00_methylbromide--argon geometry: NCIA_Rep739x5:087.02_100 reference_value: 1.693 group: NobleGases tags: "Ar-Br,scaling1.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 087.02 methylbromide ... argon 1.05 curve: 087.02 curve_name: methylbromide ... argon curve_x: 1.05 shortname: 087.02_1.05_methylbromide--argon geometry: NCIA_Rep739x5:087.02_105 reference_value: 0.518 group: NobleGases tags: "Ar-Br,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 087.02 methylbromide ... argon 1.10 curve: 087.02 curve_name: methylbromide ... argon curve_x: 1.10 shortname: 087.02_1.10_methylbromide--argon geometry: NCIA_Rep739x5:087.02_110 reference_value: -0.090 group: NobleGases tags: "Ar-Br,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 087.02 methylbromide ... argon 1.15 curve: 087.02 curve_name: methylbromide ... argon curve_x: 1.15 shortname: 087.02_1.15_methylbromide--argon geometry: NCIA_Rep739x5:087.02_115 reference_value: -0.373 group: NobleGases tags: "Ar-Br,scaling1.15,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 087.02 methylbromide ... argon 1.25 curve: 087.02 curve_name: methylbromide ... argon curve_x: 1.25 shortname: 087.02_1.25_methylbromide--argon geometry: NCIA_Rep739x5:087.02_125 reference_value: -0.488 group: NobleGases tags: "Ar-Br,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 088.01 cyanogen iodide ... argon 1.00 curve: 088.01 curve_name: cyanogen iodide ... argon curve_x: 1.00 shortname: 088.01_1.00_cyanogen_iodide--argon geometry: NCIA_Rep739x5:088.01_100 reference_value: 2.028 group: NobleGases tags: "Ar-I,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 088.01 cyanogen iodide ... argon 1.05 curve: 088.01 curve_name: cyanogen iodide ... argon curve_x: 1.05 shortname: 088.01_1.05_cyanogen_iodide--argon geometry: NCIA_Rep739x5:088.01_105 reference_value: 0.704 group: NobleGases tags: "Ar-I,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 088.01 cyanogen iodide ... argon 1.10 curve: 088.01 curve_name: cyanogen iodide ... argon curve_x: 1.10 shortname: 088.01_1.10_cyanogen_iodide--argon geometry: NCIA_Rep739x5:088.01_110 reference_value: 0.013 group: NobleGases tags: "Ar-I,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 088.01 cyanogen iodide ... argon 1.15 curve: 088.01 curve_name: cyanogen iodide ... argon curve_x: 1.15 shortname: 088.01_1.15_cyanogen_iodide--argon geometry: NCIA_Rep739x5:088.01_115 reference_value: -0.314 group: NobleGases tags: "Ar-I,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 088.01 cyanogen iodide ... argon 1.25 curve: 088.01 curve_name: cyanogen iodide ... argon curve_x: 1.25 shortname: 088.01_1.25_cyanogen_iodide--argon geometry: NCIA_Rep739x5:088.01_125 reference_value: -0.463 group: NobleGases tags: "Ar-I,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 088.02 methyliodide ... argon 1.00 curve: 088.02 curve_name: methyliodide ... argon curve_x: 1.00 shortname: 088.02_1.00_methyliodide--argon geometry: NCIA_Rep739x5:088.02_100 reference_value: 1.869 group: NobleGases tags: "Ar-I,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 088.02 methyliodide ... argon 1.05 curve: 088.02 curve_name: methyliodide ... argon curve_x: 1.05 shortname: 088.02_1.05_methyliodide--argon geometry: NCIA_Rep739x5:088.02_105 reference_value: 0.631 group: NobleGases tags: "Ar-I,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 088.02 methyliodide ... argon 1.10 curve: 088.02 curve_name: methyliodide ... argon curve_x: 1.10 shortname: 088.02_1.10_methyliodide--argon geometry: NCIA_Rep739x5:088.02_110 reference_value: -0.015 group: NobleGases tags: "Ar-I,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 088.02 methyliodide ... argon 1.15 curve: 088.02 curve_name: methyliodide ... argon curve_x: 1.15 shortname: 088.02_1.15_methyliodide--argon geometry: NCIA_Rep739x5:088.02_115 reference_value: -0.323 group: NobleGases tags: "Ar-I,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 088.02 methyliodide ... argon 1.25 curve: 088.02 curve_name: methyliodide ... argon curve_x: 1.25 shortname: 088.02_1.25_methyliodide--argon geometry: NCIA_Rep739x5:088.02_125 reference_value: -0.462 group: NobleGases tags: "Ar-I,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 089.01 helium ... argon 1.00 curve: 089.01 curve_name: helium ... argon curve_x: 1.00 shortname: 089.01_1.00_helium--argon geometry: NCIA_Rep739x5:089.01_100 reference_value: 2.044 group: NobleGases tags: "Ar-He,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 089.01 helium ... argon 1.05 curve: 089.01 curve_name: helium ... argon curve_x: 1.05 shortname: 089.01_1.05_helium--argon geometry: NCIA_Rep739x5:089.01_105 reference_value: 1.152 group: NobleGases tags: "Ar-He,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 089.01 helium ... argon 1.10 curve: 089.01 curve_name: helium ... argon curve_x: 1.10 shortname: 089.01_1.10_helium--argon geometry: NCIA_Rep739x5:089.01_110 reference_value: 0.617 group: NobleGases tags: "Ar-He,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 089.01 helium ... argon 1.15 curve: 089.01 curve_name: helium ... argon curve_x: 1.15 shortname: 089.01_1.15_helium--argon geometry: NCIA_Rep739x5:089.01_115 reference_value: 0.303 group: NobleGases tags: "Ar-He,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 089.01 helium ... argon 1.25 curve: 089.01 curve_name: helium ... argon curve_x: 1.25 shortname: 089.01_1.25_helium--argon geometry: NCIA_Rep739x5:089.01_125 reference_value: 0.026 group: NobleGases tags: "Ar-He,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 090.01 neon ... argon 1.00 curve: 090.01 curve_name: neon ... argon curve_x: 1.00 shortname: 090.01_1.00_neon--argon geometry: NCIA_Rep739x5:090.01_100 reference_value: 1.870 group: NobleGases tags: "Ar-Ne,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 090.01 neon ... argon 1.05 curve: 090.01 curve_name: neon ... argon curve_x: 1.05 shortname: 090.01_1.05_neon--argon geometry: NCIA_Rep739x5:090.01_105 reference_value: 0.908 group: NobleGases tags: "Ar-Ne,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 090.01 neon ... argon 1.10 curve: 090.01 curve_name: neon ... argon curve_x: 1.10 shortname: 090.01_1.10_neon--argon geometry: NCIA_Rep739x5:090.01_110 reference_value: 0.379 group: NobleGases tags: "Ar-Ne,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 090.01 neon ... argon 1.15 curve: 090.01 curve_name: neon ... argon curve_x: 1.15 shortname: 090.01_1.15_neon--argon geometry: NCIA_Rep739x5:090.01_115 reference_value: 0.100 group: NobleGases tags: "Ar-Ne,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 090.01 neon ... argon 1.25 curve: 090.01 curve_name: neon ... argon curve_x: 1.25 shortname: 090.01_1.25_neon--argon geometry: NCIA_Rep739x5:090.01_125 reference_value: -0.101 group: NobleGases tags: "Ar-Ne,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 091.01 argon ... argon 1.00 curve: 091.01 curve_name: argon ... argon curve_x: 1.00 shortname: 091.01_1.00_argon--argon geometry: NCIA_Rep739x5:091.01_100 reference_value: 1.707 group: NobleGases tags: "Ar-Ar,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 091.01 argon ... argon 1.05 curve: 091.01 curve_name: argon ... argon curve_x: 1.05 shortname: 091.01_1.05_argon--argon geometry: NCIA_Rep739x5:091.01_105 reference_value: 0.652 group: NobleGases tags: "Ar-Ar,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 091.01 argon ... argon 1.10 curve: 091.01 curve_name: argon ... argon curve_x: 1.10 shortname: 091.01_1.10_argon--argon geometry: NCIA_Rep739x5:091.01_110 reference_value: 0.107 group: NobleGases tags: "Ar-Ar,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 091.01 argon ... argon 1.15 curve: 091.01 curve_name: argon ... argon curve_x: 1.15 shortname: 091.01_1.15_argon--argon geometry: NCIA_Rep739x5:091.01_115 reference_value: -0.152 group: NobleGases tags: "Ar-Ar,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 091.01 argon ... argon 1.25 curve: 091.01 curve_name: argon ... argon curve_x: 1.25 shortname: 091.01_1.25_argon--argon geometry: NCIA_Rep739x5:091.01_125 reference_value: -0.281 group: NobleGases tags: "Ar-Ar,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 092.01 krypton ... borane(H) 1.00 curve: 092.01 curve_name: krypton ... borane(H) curve_x: 1.00 shortname: 092.01_1.00_krypton--borane_H geometry: NCIA_Rep739x5:092.01_100 reference_value: 2.040 group: NobleGases tags: "Kr-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 092.01 krypton ... borane(H) 1.05 curve: 092.01 curve_name: krypton ... borane(H) curve_x: 1.05 shortname: 092.01_1.05_krypton--borane_H geometry: NCIA_Rep739x5:092.01_105 reference_value: 1.082 group: NobleGases tags: "Kr-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 092.01 krypton ... borane(H) 1.10 curve: 092.01 curve_name: krypton ... borane(H) curve_x: 1.10 shortname: 092.01_1.10_krypton--borane_H geometry: NCIA_Rep739x5:092.01_110 reference_value: 0.486 group: NobleGases tags: "Kr-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 092.01 krypton ... borane(H) 1.15 curve: 092.01 curve_name: krypton ... borane(H) curve_x: 1.15 shortname: 092.01_1.15_krypton--borane_H geometry: NCIA_Rep739x5:092.01_115 reference_value: 0.125 group: NobleGases tags: "Kr-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 092.01 krypton ... borane(H) 1.25 curve: 092.01 curve_name: krypton ... borane(H) curve_x: 1.25 shortname: 092.01_1.25_krypton--borane_H geometry: NCIA_Rep739x5:092.01_125 reference_value: -0.192 group: NobleGases tags: "Kr-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 092.02 krypton ... dihydrogen 1.00 curve: 092.02 curve_name: krypton ... dihydrogen curve_x: 1.00 shortname: 092.02_1.00_krypton--dihydrogen geometry: NCIA_Rep739x5:092.02_100 reference_value: 2.129 group: NobleGases tags: "Kr-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 092.02 krypton ... dihydrogen 1.05 curve: 092.02 curve_name: krypton ... dihydrogen curve_x: 1.05 shortname: 092.02_1.05_krypton--dihydrogen geometry: NCIA_Rep739x5:092.02_105 reference_value: 1.194 group: NobleGases tags: "Kr-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 092.02 krypton ... dihydrogen 1.10 curve: 092.02 curve_name: krypton ... dihydrogen curve_x: 1.10 shortname: 092.02_1.10_krypton--dihydrogen geometry: NCIA_Rep739x5:092.02_110 reference_value: 0.605 group: NobleGases tags: "Kr-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 092.02 krypton ... dihydrogen 1.15 curve: 092.02 curve_name: krypton ... dihydrogen curve_x: 1.15 shortname: 092.02_1.15_krypton--dihydrogen geometry: NCIA_Rep739x5:092.02_115 reference_value: 0.243 group: NobleGases tags: "Kr-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 092.02 krypton ... dihydrogen 1.25 curve: 092.02 curve_name: krypton ... dihydrogen curve_x: 1.25 shortname: 092.02_1.25_krypton--dihydrogen geometry: NCIA_Rep739x5:092.02_125 reference_value: -0.089 group: NobleGases tags: "Kr-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 092.03 krypton ... ethyne(H) 1.00 curve: 092.03 curve_name: krypton ... ethyne(H) curve_x: 1.00 shortname: 092.03_1.00_krypton--ethyne_H geometry: NCIA_Rep739x5:092.03_100 reference_value: 2.272 group: NobleGases tags: "Kr-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 092.03 krypton ... ethyne(H) 1.05 curve: 092.03 curve_name: krypton ... ethyne(H) curve_x: 1.05 shortname: 092.03_1.05_krypton--ethyne_H geometry: NCIA_Rep739x5:092.03_105 reference_value: 1.144 group: NobleGases tags: "Kr-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 092.03 krypton ... ethyne(H) 1.10 curve: 092.03 curve_name: krypton ... ethyne(H) curve_x: 1.10 shortname: 092.03_1.10_krypton--ethyne_H geometry: NCIA_Rep739x5:092.03_110 reference_value: 0.443 group: NobleGases tags: "Kr-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 092.03 krypton ... ethyne(H) 1.15 curve: 092.03 curve_name: krypton ... ethyne(H) curve_x: 1.15 shortname: 092.03_1.15_krypton--ethyne_H geometry: NCIA_Rep739x5:092.03_115 reference_value: 0.023 group: NobleGases tags: "Kr-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 092.03 krypton ... ethyne(H) 1.25 curve: 092.03 curve_name: krypton ... ethyne(H) curve_x: 1.25 shortname: 092.03_1.25_krypton--ethyne_H geometry: NCIA_Rep739x5:092.03_125 reference_value: -0.335 group: NobleGases tags: "Kr-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 092.04 krypton ... hydrogen fluoride 1.00 curve: 092.04 curve_name: krypton ... hydrogen fluoride curve_x: 1.00 shortname: 092.04_1.00_krypton--hydrogen_fluoride geometry: NCIA_Rep739x5:092.04_100 reference_value: 2.654 group: NobleGases tags: "Kr-H,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 092.04 krypton ... hydrogen fluoride 1.05 curve: 092.04 curve_name: krypton ... hydrogen fluoride curve_x: 1.05 shortname: 092.04_1.05_krypton--hydrogen_fluoride geometry: NCIA_Rep739x5:092.04_105 reference_value: 1.198 group: NobleGases tags: "Kr-H,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 092.04 krypton ... hydrogen fluoride 1.10 curve: 092.04 curve_name: krypton ... hydrogen fluoride curve_x: 1.10 shortname: 092.04_1.10_krypton--hydrogen_fluoride geometry: NCIA_Rep739x5:092.04_110 reference_value: 0.293 group: NobleGases tags: "Kr-H,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 092.04 krypton ... hydrogen fluoride 1.15 curve: 092.04 curve_name: krypton ... hydrogen fluoride curve_x: 1.15 shortname: 092.04_1.15_krypton--hydrogen_fluoride geometry: NCIA_Rep739x5:092.04_115 reference_value: -0.242 group: NobleGases tags: "Kr-H,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 092.04 krypton ... hydrogen fluoride 1.25 curve: 092.04 curve_name: krypton ... hydrogen fluoride curve_x: 1.25 shortname: 092.04_1.25_krypton--hydrogen_fluoride geometry: NCIA_Rep739x5:092.04_125 reference_value: -0.676 group: NobleGases tags: "Kr-H,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 092.05 methane(H) ... krypton 1.00 curve: 092.05 curve_name: methane(H) ... krypton curve_x: 1.00 shortname: 092.05_1.00_methane_H--krypton geometry: NCIA_Rep739x5:092.05_100 reference_value: 2.103 group: NobleGases tags: "Kr-H,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 092.05 methane(H) ... krypton 1.05 curve: 092.05 curve_name: methane(H) ... krypton curve_x: 1.05 shortname: 092.05_1.05_methane_H--krypton geometry: NCIA_Rep739x5:092.05_105 reference_value: 1.094 group: NobleGases tags: "Kr-H,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 092.05 methane(H) ... krypton 1.10 curve: 092.05 curve_name: methane(H) ... krypton curve_x: 1.10 shortname: 092.05_1.10_methane_H--krypton geometry: NCIA_Rep739x5:092.05_110 reference_value: 0.464 group: NobleGases tags: "Kr-H,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 092.05 methane(H) ... krypton 1.15 curve: 092.05 curve_name: methane(H) ... krypton curve_x: 1.15 shortname: 092.05_1.15_methane_H--krypton geometry: NCIA_Rep739x5:092.05_115 reference_value: 0.086 group: NobleGases tags: "Kr-H,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 092.05 methane(H) ... krypton 1.25 curve: 092.05 curve_name: methane(H) ... krypton curve_x: 1.25 shortname: 092.05_1.25_methane_H--krypton geometry: NCIA_Rep739x5:092.05_125 reference_value: -0.245 group: NobleGases tags: "Kr-H,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 093.01 krypton ... benzene 1.00 curve: 093.01 curve_name: krypton ... benzene curve_x: 1.00 shortname: 093.01_1.00_krypton--benzene geometry: NCIA_Rep739x5:093.01_100 reference_value: 1.685 group: NobleGases tags: "Kr-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 093.01 krypton ... benzene 1.05 curve: 093.01 curve_name: krypton ... benzene curve_x: 1.05 shortname: 093.01_1.05_krypton--benzene geometry: NCIA_Rep739x5:093.01_105 reference_value: 0.211 group: NobleGases tags: "Kr-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 093.01 krypton ... benzene 1.10 curve: 093.01 curve_name: krypton ... benzene curve_x: 1.10 shortname: 093.01_1.10_krypton--benzene geometry: NCIA_Rep739x5:093.01_110 reference_value: -0.574 group: NobleGases tags: "Kr-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 093.01 krypton ... benzene 1.15 curve: 093.01 curve_name: krypton ... benzene curve_x: 1.15 shortname: 093.01_1.15_krypton--benzene geometry: NCIA_Rep739x5:093.01_115 reference_value: -0.940 group: NobleGases tags: "Kr-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 093.01 krypton ... benzene 1.25 curve: 093.01 curve_name: krypton ... benzene curve_x: 1.25 shortname: 093.01_1.25_krypton--benzene geometry: NCIA_Rep739x5:093.01_125 reference_value: -1.056 group: NobleGases tags: "Kr-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 093.02 krypton ... ethene 1.00 curve: 093.02 curve_name: krypton ... ethene curve_x: 1.00 shortname: 093.02_1.00_krypton--ethene geometry: NCIA_Rep739x5:093.02_100 reference_value: 1.829 group: NobleGases tags: "Kr-C,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 093.02 krypton ... ethene 1.05 curve: 093.02 curve_name: krypton ... ethene curve_x: 1.05 shortname: 093.02_1.05_krypton--ethene geometry: NCIA_Rep739x5:093.02_105 reference_value: 0.680 group: NobleGases tags: "Kr-C,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 093.02 krypton ... ethene 1.10 curve: 093.02 curve_name: krypton ... ethene curve_x: 1.10 shortname: 093.02_1.10_krypton--ethene geometry: NCIA_Rep739x5:093.02_110 reference_value: 0.043 group: NobleGases tags: "Kr-C,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 093.02 krypton ... ethene 1.15 curve: 093.02 curve_name: krypton ... ethene curve_x: 1.15 shortname: 093.02_1.15_krypton--ethene geometry: NCIA_Rep739x5:093.02_115 reference_value: -0.284 group: NobleGases tags: "Kr-C,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 093.02 krypton ... ethene 1.25 curve: 093.02 curve_name: krypton ... ethene curve_x: 1.25 shortname: 093.02_1.25_krypton--ethene geometry: NCIA_Rep739x5:093.02_125 reference_value: -0.471 group: NobleGases tags: "Kr-C,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 093.03 krypton ... ethyne(C) 1.00 curve: 093.03 curve_name: krypton ... ethyne(C) curve_x: 1.00 shortname: 093.03_1.00_krypton--ethyne_C geometry: NCIA_Rep739x5:093.03_100 reference_value: 1.748 group: NobleGases tags: "Kr-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 093.03 krypton ... ethyne(C) 1.05 curve: 093.03 curve_name: krypton ... ethyne(C) curve_x: 1.05 shortname: 093.03_1.05_krypton--ethyne_C geometry: NCIA_Rep739x5:093.03_105 reference_value: 0.629 group: NobleGases tags: "Kr-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 093.03 krypton ... ethyne(C) 1.10 curve: 093.03 curve_name: krypton ... ethyne(C) curve_x: 1.10 shortname: 093.03_1.10_krypton--ethyne_C geometry: NCIA_Rep739x5:093.03_110 reference_value: 0.022 group: NobleGases tags: "Kr-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 093.03 krypton ... ethyne(C) 1.15 curve: 093.03 curve_name: krypton ... ethyne(C) curve_x: 1.15 shortname: 093.03_1.15_krypton--ethyne_C geometry: NCIA_Rep739x5:093.03_115 reference_value: -0.281 group: NobleGases tags: "Kr-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 093.03 krypton ... ethyne(C) 1.25 curve: 093.03 curve_name: krypton ... ethyne(C) curve_x: 1.25 shortname: 093.03_1.25_krypton--ethyne_C geometry: NCIA_Rep739x5:093.03_125 reference_value: -0.443 group: NobleGases tags: "Kr-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 093.04 methane(C) ... krypton 1.00 curve: 093.04 curve_name: methane(C) ... krypton curve_x: 1.00 shortname: 093.04_1.00_methane_C--krypton geometry: NCIA_Rep739x5:093.04_100 reference_value: 1.519 group: NobleGases tags: "Kr-C,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 093.04 methane(C) ... krypton 1.05 curve: 093.04 curve_name: methane(C) ... krypton curve_x: 1.05 shortname: 093.04_1.05_methane_C--krypton geometry: NCIA_Rep739x5:093.04_105 reference_value: 0.483 group: NobleGases tags: "Kr-C,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 093.04 methane(C) ... krypton 1.10 curve: 093.04 curve_name: methane(C) ... krypton curve_x: 1.10 shortname: 093.04_1.10_methane_C--krypton geometry: NCIA_Rep739x5:093.04_110 reference_value: -0.075 group: NobleGases tags: "Kr-C,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 093.04 methane(C) ... krypton 1.15 curve: 093.04 curve_name: methane(C) ... krypton curve_x: 1.15 shortname: 093.04_1.15_methane_C--krypton geometry: NCIA_Rep739x5:093.04_115 reference_value: -0.348 group: NobleGases tags: "Kr-C,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 093.04 methane(C) ... krypton 1.25 curve: 093.04 curve_name: methane(C) ... krypton curve_x: 1.25 shortname: 093.04_1.25_methane_C--krypton geometry: NCIA_Rep739x5:093.04_125 reference_value: -0.480 group: NobleGases tags: "Kr-C,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 094.01 krypton ... ammonia 1.00 curve: 094.01 curve_name: krypton ... ammonia curve_x: 1.00 shortname: 094.01_1.00_krypton--ammonia geometry: NCIA_Rep739x5:094.01_100 reference_value: 1.830 group: NobleGases tags: "Kr-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 094.01 krypton ... ammonia 1.05 curve: 094.01 curve_name: krypton ... ammonia curve_x: 1.05 shortname: 094.01_1.05_krypton--ammonia geometry: NCIA_Rep739x5:094.01_105 reference_value: 0.723 group: NobleGases tags: "Kr-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 094.01 krypton ... ammonia 1.10 curve: 094.01 curve_name: krypton ... ammonia curve_x: 1.10 shortname: 094.01_1.10_krypton--ammonia geometry: NCIA_Rep739x5:094.01_110 reference_value: 0.113 group: NobleGases tags: "Kr-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 094.01 krypton ... ammonia 1.15 curve: 094.01 curve_name: krypton ... ammonia curve_x: 1.15 shortname: 094.01_1.15_krypton--ammonia geometry: NCIA_Rep739x5:094.01_115 reference_value: -0.201 group: NobleGases tags: "Kr-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 094.01 krypton ... ammonia 1.25 curve: 094.01 curve_name: krypton ... ammonia curve_x: 1.25 shortname: 094.01_1.25_krypton--ammonia geometry: NCIA_Rep739x5:094.01_125 reference_value: -0.389 group: NobleGases tags: "Kr-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 094.02 krypton ... hydrogen cyanide 1.00 curve: 094.02 curve_name: krypton ... hydrogen cyanide curve_x: 1.00 shortname: 094.02_1.00_krypton--hydrogen_cyanide geometry: NCIA_Rep739x5:094.02_100 reference_value: 1.770 group: NobleGases tags: "Kr-N,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 094.02 krypton ... hydrogen cyanide 1.05 curve: 094.02 curve_name: krypton ... hydrogen cyanide curve_x: 1.05 shortname: 094.02_1.05_krypton--hydrogen_cyanide geometry: NCIA_Rep739x5:094.02_105 reference_value: 0.663 group: NobleGases tags: "Kr-N,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 094.02 krypton ... hydrogen cyanide 1.10 curve: 094.02 curve_name: krypton ... hydrogen cyanide curve_x: 1.10 shortname: 094.02_1.10_krypton--hydrogen_cyanide geometry: NCIA_Rep739x5:094.02_110 reference_value: 0.069 group: NobleGases tags: "Kr-N,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 094.02 krypton ... hydrogen cyanide 1.15 curve: 094.02 curve_name: krypton ... hydrogen cyanide curve_x: 1.15 shortname: 094.02_1.15_krypton--hydrogen_cyanide geometry: NCIA_Rep739x5:094.02_115 reference_value: -0.227 group: NobleGases tags: "Kr-N,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 094.02 krypton ... hydrogen cyanide 1.25 curve: 094.02 curve_name: krypton ... hydrogen cyanide curve_x: 1.25 shortname: 094.02_1.25_krypton--hydrogen_cyanide geometry: NCIA_Rep739x5:094.02_125 reference_value: -0.387 group: NobleGases tags: "Kr-N,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 094.03 methylamine ... krypton 1.00 curve: 094.03 curve_name: methylamine ... krypton curve_x: 1.00 shortname: 094.03_1.00_methylamine--krypton geometry: NCIA_Rep739x5:094.03_100 reference_value: 2.012 group: NobleGases tags: "Kr-N,scaling1.00,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 094.03 methylamine ... krypton 1.05 curve: 094.03 curve_name: methylamine ... krypton curve_x: 1.05 shortname: 094.03_1.05_methylamine--krypton geometry: NCIA_Rep739x5:094.03_105 reference_value: 0.743 group: NobleGases tags: "Kr-N,scaling1.05,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 094.03 methylamine ... krypton 1.10 curve: 094.03 curve_name: methylamine ... krypton curve_x: 1.10 shortname: 094.03_1.10_methylamine--krypton geometry: NCIA_Rep739x5:094.03_110 reference_value: 0.041 group: NobleGases tags: "Kr-N,scaling1.10,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 094.03 methylamine ... krypton 1.15 curve: 094.03 curve_name: methylamine ... krypton curve_x: 1.15 shortname: 094.03_1.15_methylamine--krypton geometry: NCIA_Rep739x5:094.03_115 reference_value: -0.321 group: NobleGases tags: "Kr-N,scaling1.15,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 094.03 methylamine ... krypton 1.25 curve: 094.03 curve_name: methylamine ... krypton curve_x: 1.25 shortname: 094.03_1.25_methylamine--krypton geometry: NCIA_Rep739x5:094.03_125 reference_value: -0.531 group: NobleGases tags: "Kr-N,scaling1.25,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 094.04 nitromethane ... krypton 1.00 curve: 094.04 curve_name: nitromethane ... krypton curve_x: 1.00 shortname: 094.04_1.00_nitromethane--krypton geometry: NCIA_Rep739x5:094.04_100 reference_value: 0.803 group: NobleGases tags: "Kr-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 094.04 nitromethane ... krypton 1.05 curve: 094.04 curve_name: nitromethane ... krypton curve_x: 1.05 shortname: 094.04_1.05_nitromethane--krypton geometry: NCIA_Rep739x5:094.04_105 reference_value: -0.403 group: NobleGases tags: "Kr-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 094.04 nitromethane ... krypton 1.10 curve: 094.04 curve_name: nitromethane ... krypton curve_x: 1.10 shortname: 094.04_1.10_nitromethane--krypton geometry: NCIA_Rep739x5:094.04_110 reference_value: -0.961 group: NobleGases tags: "Kr-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 094.04 nitromethane ... krypton 1.15 curve: 094.04 curve_name: nitromethane ... krypton curve_x: 1.15 shortname: 094.04_1.15_nitromethane--krypton geometry: NCIA_Rep739x5:094.04_115 reference_value: -1.155 group: NobleGases tags: "Kr-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 094.04 nitromethane ... krypton 1.25 curve: 094.04 curve_name: nitromethane ... krypton curve_x: 1.25 shortname: 094.04_1.25_nitromethane--krypton geometry: NCIA_Rep739x5:094.04_125 reference_value: -1.067 group: NobleGases tags: "Kr-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 094.05 pyridine ... krypton 1.00 curve: 094.05 curve_name: pyridine ... krypton curve_x: 1.00 shortname: 094.05_1.00_pyridine--krypton geometry: NCIA_Rep739x5:094.05_100 reference_value: 1.929 group: NobleGases tags: "Kr-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 094.05 pyridine ... krypton 1.05 curve: 094.05 curve_name: pyridine ... krypton curve_x: 1.05 shortname: 094.05_1.05_pyridine--krypton geometry: NCIA_Rep739x5:094.05_105 reference_value: 0.619 group: NobleGases tags: "Kr-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 094.05 pyridine ... krypton 1.10 curve: 094.05 curve_name: pyridine ... krypton curve_x: 1.10 shortname: 094.05_1.10_pyridine--krypton geometry: NCIA_Rep739x5:094.05_110 reference_value: -0.095 group: NobleGases tags: "Kr-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 094.05 pyridine ... krypton 1.15 curve: 094.05 curve_name: pyridine ... krypton curve_x: 1.15 shortname: 094.05_1.15_pyridine--krypton geometry: NCIA_Rep739x5:094.05_115 reference_value: -0.455 group: NobleGases tags: "Kr-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 094.05 pyridine ... krypton 1.25 curve: 094.05 curve_name: pyridine ... krypton curve_x: 1.25 shortname: 094.05_1.25_pyridine--krypton geometry: NCIA_Rep739x5:094.05_125 reference_value: -0.645 group: NobleGases tags: "Kr-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 095.01 krypton ... acetone 1.00 curve: 095.01 curve_name: krypton ... acetone curve_x: 1.00 shortname: 095.01_1.00_krypton--acetone geometry: NCIA_Rep739x5:095.01_100 reference_value: 1.425 group: NobleGases tags: "Kr-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 095.01 krypton ... acetone 1.05 curve: 095.01 curve_name: krypton ... acetone curve_x: 1.05 shortname: 095.01_1.05_krypton--acetone geometry: NCIA_Rep739x5:095.01_105 reference_value: 0.321 group: NobleGases tags: "Kr-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 095.01 krypton ... acetone 1.10 curve: 095.01 curve_name: krypton ... acetone curve_x: 1.10 shortname: 095.01_1.10_krypton--acetone geometry: NCIA_Rep739x5:095.01_110 reference_value: -0.247 group: NobleGases tags: "Kr-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 095.01 krypton ... acetone 1.15 curve: 095.01 curve_name: krypton ... acetone curve_x: 1.15 shortname: 095.01_1.15_krypton--acetone geometry: NCIA_Rep739x5:095.01_115 reference_value: -0.508 group: NobleGases tags: "Kr-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 095.01 krypton ... acetone 1.25 curve: 095.01 curve_name: krypton ... acetone curve_x: 1.25 shortname: 095.01_1.25_krypton--acetone geometry: NCIA_Rep739x5:095.01_125 reference_value: -0.599 group: NobleGases tags: "Kr-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 095.02 krypton ... furan 1.00 curve: 095.02 curve_name: krypton ... furan curve_x: 1.00 shortname: 095.02_1.00_krypton--furan geometry: NCIA_Rep739x5:095.02_100 reference_value: 1.674 group: NobleGases tags: "Kr-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 095.02 krypton ... furan 1.05 curve: 095.02 curve_name: krypton ... furan curve_x: 1.05 shortname: 095.02_1.05_krypton--furan geometry: NCIA_Rep739x5:095.02_105 reference_value: 0.491 group: NobleGases tags: "Kr-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 095.02 krypton ... furan 1.10 curve: 095.02 curve_name: krypton ... furan curve_x: 1.10 shortname: 095.02_1.10_krypton--furan geometry: NCIA_Rep739x5:095.02_110 reference_value: -0.136 group: NobleGases tags: "Kr-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 095.02 krypton ... furan 1.15 curve: 095.02 curve_name: krypton ... furan curve_x: 1.15 shortname: 095.02_1.15_krypton--furan geometry: NCIA_Rep739x5:095.02_115 reference_value: -0.436 group: NobleGases tags: "Kr-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 095.02 krypton ... furan 1.25 curve: 095.02 curve_name: krypton ... furan curve_x: 1.25 shortname: 095.02_1.25_krypton--furan geometry: NCIA_Rep739x5:095.02_125 reference_value: -0.571 group: NobleGases tags: "Kr-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 095.03 methanol ... krypton 1.00 curve: 095.03 curve_name: methanol ... krypton curve_x: 1.00 shortname: 095.03_1.00_methanol--krypton geometry: NCIA_Rep739x5:095.03_100 reference_value: 1.593 group: NobleGases tags: "Kr-O,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 095.03 methanol ... krypton 1.05 curve: 095.03 curve_name: methanol ... krypton curve_x: 1.05 shortname: 095.03_1.05_methanol--krypton geometry: NCIA_Rep739x5:095.03_105 reference_value: 0.461 group: NobleGases tags: "Kr-O,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 095.03 methanol ... krypton 1.10 curve: 095.03 curve_name: methanol ... krypton curve_x: 1.10 shortname: 095.03_1.10_methanol--krypton geometry: NCIA_Rep739x5:095.03_110 reference_value: -0.135 group: NobleGases tags: "Kr-O,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 095.03 methanol ... krypton 1.15 curve: 095.03 curve_name: methanol ... krypton curve_x: 1.15 shortname: 095.03_1.15_methanol--krypton geometry: NCIA_Rep739x5:095.03_115 reference_value: -0.419 group: NobleGases tags: "Kr-O,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 095.03 methanol ... krypton 1.25 curve: 095.03 curve_name: methanol ... krypton curve_x: 1.25 shortname: 095.03_1.25_methanol--krypton geometry: NCIA_Rep739x5:095.03_125 reference_value: -0.542 group: NobleGases tags: "Kr-O,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 095.04 water ... krypton 1.00 curve: 095.04 curve_name: water ... krypton curve_x: 1.00 shortname: 095.04_1.00_water--krypton geometry: NCIA_Rep739x5:095.04_100 reference_value: 1.615 group: NobleGases tags: "Kr-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 095.04 water ... krypton 1.05 curve: 095.04 curve_name: water ... krypton curve_x: 1.05 shortname: 095.04_1.05_water--krypton geometry: NCIA_Rep739x5:095.04_105 reference_value: 0.560 group: NobleGases tags: "Kr-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 095.04 water ... krypton 1.10 curve: 095.04 curve_name: water ... krypton curve_x: 1.10 shortname: 095.04_1.10_water--krypton geometry: NCIA_Rep739x5:095.04_110 reference_value: 0.001 group: NobleGases tags: "Kr-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 095.04 water ... krypton 1.15 curve: 095.04 curve_name: water ... krypton curve_x: 1.15 shortname: 095.04_1.15_water--krypton geometry: NCIA_Rep739x5:095.04_115 reference_value: -0.269 group: NobleGases tags: "Kr-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 095.04 water ... krypton 1.25 curve: 095.04 curve_name: water ... krypton curve_x: 1.25 shortname: 095.04_1.25_water--krypton geometry: NCIA_Rep739x5:095.04_125 reference_value: -0.402 group: NobleGases tags: "Kr-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 096.01 krypton ... CH3PCH2 1.00 curve: 096.01 curve_name: krypton ... CH3PCH2 curve_x: 1.00 shortname: 096.01_1.00_krypton--CH3PCH2 geometry: NCIA_Rep739x5:096.01_100 reference_value: 2.124 group: NobleGases tags: "Kr-P,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 096.01 krypton ... CH3PCH2 1.05 curve: 096.01 curve_name: krypton ... CH3PCH2 curve_x: 1.05 shortname: 096.01_1.05_krypton--CH3PCH2 geometry: NCIA_Rep739x5:096.01_105 reference_value: 0.830 group: NobleGases tags: "Kr-P,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 096.01 krypton ... CH3PCH2 1.10 curve: 096.01 curve_name: krypton ... CH3PCH2 curve_x: 1.10 shortname: 096.01_1.10_krypton--CH3PCH2 geometry: NCIA_Rep739x5:096.01_110 reference_value: 0.124 group: NobleGases tags: "Kr-P,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 096.01 krypton ... CH3PCH2 1.15 curve: 096.01 curve_name: krypton ... CH3PCH2 curve_x: 1.15 shortname: 096.01_1.15_krypton--CH3PCH2 geometry: NCIA_Rep739x5:096.01_115 reference_value: -0.234 group: NobleGases tags: "Kr-P,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 096.01 krypton ... CH3PCH2 1.25 curve: 096.01 curve_name: krypton ... CH3PCH2 curve_x: 1.25 shortname: 096.01_1.25_krypton--CH3PCH2 geometry: NCIA_Rep739x5:096.01_125 reference_value: -0.435 group: NobleGases tags: "Kr-P,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 096.02 phosphine ... krypton 1.00 curve: 096.02 curve_name: phosphine ... krypton curve_x: 1.00 shortname: 096.02_1.00_phosphine--krypton geometry: NCIA_Rep739x5:096.02_100 reference_value: 2.001 group: NobleGases tags: "Kr-P,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 096.02 phosphine ... krypton 1.05 curve: 096.02 curve_name: phosphine ... krypton curve_x: 1.05 shortname: 096.02_1.05_phosphine--krypton geometry: NCIA_Rep739x5:096.02_105 reference_value: 0.800 group: NobleGases tags: "Kr-P,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 096.02 phosphine ... krypton 1.10 curve: 096.02 curve_name: phosphine ... krypton curve_x: 1.10 shortname: 096.02_1.10_phosphine--krypton geometry: NCIA_Rep739x5:096.02_110 reference_value: 0.147 group: NobleGases tags: "Kr-P,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 096.02 phosphine ... krypton 1.15 curve: 096.02 curve_name: phosphine ... krypton curve_x: 1.15 shortname: 096.02_1.15_phosphine--krypton geometry: NCIA_Rep739x5:096.02_115 reference_value: -0.181 group: NobleGases tags: "Kr-P,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 096.02 phosphine ... krypton 1.25 curve: 096.02 curve_name: phosphine ... krypton curve_x: 1.25 shortname: 096.02_1.25_phosphine--krypton geometry: NCIA_Rep739x5:096.02_125 reference_value: -0.363 group: NobleGases tags: "Kr-P,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 096.03 trimethylphosphine ... krypton 1.00 curve: 096.03 curve_name: trimethylphosphine ... krypton curve_x: 1.00 shortname: 096.03_1.00_trimethylphosphine--krypton geometry: NCIA_Rep739x5:096.03_100 reference_value: 2.159 group: NobleGases tags: "Kr-P,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 096.03 trimethylphosphine ... krypton 1.05 curve: 096.03 curve_name: trimethylphosphine ... krypton curve_x: 1.05 shortname: 096.03_1.05_trimethylphosphine--krypton geometry: NCIA_Rep739x5:096.03_105 reference_value: 0.823 group: NobleGases tags: "Kr-P,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 096.03 trimethylphosphine ... krypton 1.10 curve: 096.03 curve_name: trimethylphosphine ... krypton curve_x: 1.10 shortname: 096.03_1.10_trimethylphosphine--krypton geometry: NCIA_Rep739x5:096.03_110 reference_value: 0.087 group: NobleGases tags: "Kr-P,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 096.03 trimethylphosphine ... krypton 1.15 curve: 096.03 curve_name: trimethylphosphine ... krypton curve_x: 1.15 shortname: 096.03_1.15_trimethylphosphine--krypton geometry: NCIA_Rep739x5:096.03_115 reference_value: -0.286 group: NobleGases tags: "Kr-P,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 096.03 trimethylphosphine ... krypton 1.25 curve: 096.03 curve_name: trimethylphosphine ... krypton curve_x: 1.25 shortname: 096.03_1.25_trimethylphosphine--krypton geometry: NCIA_Rep739x5:096.03_125 reference_value: -0.496 group: NobleGases tags: "Kr-P,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 097.01 krypton ... hydrogen sulfide 1.00 curve: 097.01 curve_name: krypton ... hydrogen sulfide curve_x: 1.00 shortname: 097.01_1.00_krypton--hydrogen_sulfide geometry: NCIA_Rep739x5:097.01_100 reference_value: 1.788 group: NobleGases tags: "Kr-S,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 097.01 krypton ... hydrogen sulfide 1.05 curve: 097.01 curve_name: krypton ... hydrogen sulfide curve_x: 1.05 shortname: 097.01_1.05_krypton--hydrogen_sulfide geometry: NCIA_Rep739x5:097.01_105 reference_value: 0.602 group: NobleGases tags: "Kr-S,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 097.01 krypton ... hydrogen sulfide 1.10 curve: 097.01 curve_name: krypton ... hydrogen sulfide curve_x: 1.10 shortname: 097.01_1.10_krypton--hydrogen_sulfide geometry: NCIA_Rep739x5:097.01_110 reference_value: -0.014 group: NobleGases tags: "Kr-S,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 097.01 krypton ... hydrogen sulfide 1.15 curve: 097.01 curve_name: krypton ... hydrogen sulfide curve_x: 1.15 shortname: 097.01_1.15_krypton--hydrogen_sulfide geometry: NCIA_Rep739x5:097.01_115 reference_value: -0.305 group: NobleGases tags: "Kr-S,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 097.01 krypton ... hydrogen sulfide 1.25 curve: 097.01 curve_name: krypton ... hydrogen sulfide curve_x: 1.25 shortname: 097.01_1.25_krypton--hydrogen_sulfide geometry: NCIA_Rep739x5:097.01_125 reference_value: -0.431 group: NobleGases tags: "Kr-S,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 097.02 methanethiol ... krypton 1.00 curve: 097.02 curve_name: methanethiol ... krypton curve_x: 1.00 shortname: 097.02_1.00_methanethiol--krypton geometry: NCIA_Rep739x5:097.02_100 reference_value: 1.777 group: NobleGases tags: "Kr-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 097.02 methanethiol ... krypton 1.05 curve: 097.02 curve_name: methanethiol ... krypton curve_x: 1.05 shortname: 097.02_1.05_methanethiol--krypton geometry: NCIA_Rep739x5:097.02_105 reference_value: 0.555 group: NobleGases tags: "Kr-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 097.02 methanethiol ... krypton 1.10 curve: 097.02 curve_name: methanethiol ... krypton curve_x: 1.10 shortname: 097.02_1.10_methanethiol--krypton geometry: NCIA_Rep739x5:097.02_110 reference_value: -0.081 group: NobleGases tags: "Kr-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 097.02 methanethiol ... krypton 1.15 curve: 097.02 curve_name: methanethiol ... krypton curve_x: 1.15 shortname: 097.02_1.15_methanethiol--krypton geometry: NCIA_Rep739x5:097.02_115 reference_value: -0.379 group: NobleGases tags: "Kr-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 097.02 methanethiol ... krypton 1.25 curve: 097.02 curve_name: methanethiol ... krypton curve_x: 1.25 shortname: 097.02_1.25_methanethiol--krypton geometry: NCIA_Rep739x5:097.02_125 reference_value: -0.501 group: NobleGases tags: "Kr-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 097.03 thioacetone ... krypton 1.00 curve: 097.03 curve_name: thioacetone ... krypton curve_x: 1.00 shortname: 097.03_1.00_thioacetone--krypton geometry: NCIA_Rep739x5:097.03_100 reference_value: 1.594 group: NobleGases tags: "Kr-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 097.03 thioacetone ... krypton 1.05 curve: 097.03 curve_name: thioacetone ... krypton curve_x: 1.05 shortname: 097.03_1.05_thioacetone--krypton geometry: NCIA_Rep739x5:097.03_105 reference_value: 0.377 group: NobleGases tags: "Kr-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 097.03 thioacetone ... krypton 1.10 curve: 097.03 curve_name: thioacetone ... krypton curve_x: 1.10 shortname: 097.03_1.10_thioacetone--krypton geometry: NCIA_Rep739x5:097.03_110 reference_value: -0.245 group: NobleGases tags: "Kr-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 097.03 thioacetone ... krypton 1.15 curve: 097.03 curve_name: thioacetone ... krypton curve_x: 1.15 shortname: 097.03_1.15_thioacetone--krypton geometry: NCIA_Rep739x5:097.03_115 reference_value: -0.526 group: NobleGases tags: "Kr-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 097.03 thioacetone ... krypton 1.25 curve: 097.03 curve_name: thioacetone ... krypton curve_x: 1.25 shortname: 097.03_1.25_thioacetone--krypton geometry: NCIA_Rep739x5:097.03_125 reference_value: -0.614 group: NobleGases tags: "Kr-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 097.04 thiophene ... krypton 1.00 curve: 097.04 curve_name: thiophene ... krypton curve_x: 1.00 shortname: 097.04_1.00_thiophene--krypton geometry: NCIA_Rep739x5:097.04_100 reference_value: 1.805 group: NobleGases tags: "Kr-S,scaling1.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 097.04 thiophene ... krypton 1.05 curve: 097.04 curve_name: thiophene ... krypton curve_x: 1.05 shortname: 097.04_1.05_thiophene--krypton geometry: NCIA_Rep739x5:097.04_105 reference_value: 0.563 group: NobleGases tags: "Kr-S,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 097.04 thiophene ... krypton 1.10 curve: 097.04 curve_name: thiophene ... krypton curve_x: 1.10 shortname: 097.04_1.10_thiophene--krypton geometry: NCIA_Rep739x5:097.04_110 reference_value: -0.085 group: NobleGases tags: "Kr-S,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 097.04 thiophene ... krypton 1.15 curve: 097.04 curve_name: thiophene ... krypton curve_x: 1.15 shortname: 097.04_1.15_thiophene--krypton geometry: NCIA_Rep739x5:097.04_115 reference_value: -0.388 group: NobleGases tags: "Kr-S,scaling1.15,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 097.04 thiophene ... krypton 1.25 curve: 097.04 curve_name: thiophene ... krypton curve_x: 1.25 shortname: 097.04_1.25_thiophene--krypton geometry: NCIA_Rep739x5:097.04_125 reference_value: -0.515 group: NobleGases tags: "Kr-S,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 098.01 krypton ... cyanogen fluoride 1.00 curve: 098.01 curve_name: krypton ... cyanogen fluoride curve_x: 1.00 shortname: 098.01_1.00_krypton--cyanogen_fluoride geometry: NCIA_Rep739x5:098.01_100 reference_value: 1.610 group: NobleGases tags: "Kr-F,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 098.01 krypton ... cyanogen fluoride 1.05 curve: 098.01 curve_name: krypton ... cyanogen fluoride curve_x: 1.05 shortname: 098.01_1.05_krypton--cyanogen_fluoride geometry: NCIA_Rep739x5:098.01_105 reference_value: 0.412 group: NobleGases tags: "Kr-F,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 098.01 krypton ... cyanogen fluoride 1.10 curve: 098.01 curve_name: krypton ... cyanogen fluoride curve_x: 1.10 shortname: 098.01_1.10_krypton--cyanogen_fluoride geometry: NCIA_Rep739x5:098.01_110 reference_value: -0.208 group: NobleGases tags: "Kr-F,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 098.01 krypton ... cyanogen fluoride 1.15 curve: 098.01 curve_name: krypton ... cyanogen fluoride curve_x: 1.15 shortname: 098.01_1.15_krypton--cyanogen_fluoride geometry: NCIA_Rep739x5:098.01_115 reference_value: -0.495 group: NobleGases tags: "Kr-F,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 098.01 krypton ... cyanogen fluoride 1.25 curve: 098.01 curve_name: krypton ... cyanogen fluoride curve_x: 1.25 shortname: 098.01_1.25_krypton--cyanogen_fluoride geometry: NCIA_Rep739x5:098.01_125 reference_value: -0.601 group: NobleGases tags: "Kr-F,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 098.02 methylfluoride ... krypton 1.00 curve: 098.02 curve_name: methylfluoride ... krypton curve_x: 1.00 shortname: 098.02_1.00_methylfluoride--krypton geometry: NCIA_Rep739x5:098.02_100 reference_value: 1.369 group: NobleGases tags: "Kr-F,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 098.02 methylfluoride ... krypton 1.05 curve: 098.02 curve_name: methylfluoride ... krypton curve_x: 1.05 shortname: 098.02_1.05_methylfluoride--krypton geometry: NCIA_Rep739x5:098.02_105 reference_value: 0.303 group: NobleGases tags: "Kr-F,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 098.02 methylfluoride ... krypton 1.10 curve: 098.02 curve_name: methylfluoride ... krypton curve_x: 1.10 shortname: 098.02_1.10_methylfluoride--krypton geometry: NCIA_Rep739x5:098.02_110 reference_value: -0.253 group: NobleGases tags: "Kr-F,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 098.02 methylfluoride ... krypton 1.15 curve: 098.02 curve_name: methylfluoride ... krypton curve_x: 1.15 shortname: 098.02_1.15_methylfluoride--krypton geometry: NCIA_Rep739x5:098.02_115 reference_value: -0.511 group: NobleGases tags: "Kr-F,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 098.02 methylfluoride ... krypton 1.25 curve: 098.02 curve_name: methylfluoride ... krypton curve_x: 1.25 shortname: 098.02_1.25_methylfluoride--krypton geometry: NCIA_Rep739x5:098.02_125 reference_value: -0.602 group: NobleGases tags: "Kr-F,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 099.01 methylchloride ... krypton 1.00 curve: 099.01 curve_name: methylchloride ... krypton curve_x: 1.00 shortname: 099.01_1.00_methylchloride--krypton geometry: NCIA_Rep739x5:099.01_100 reference_value: 1.627 group: NobleGases tags: "Kr-Cl,scaling1.00,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 099.01 methylchloride ... krypton 1.05 curve: 099.01 curve_name: methylchloride ... krypton curve_x: 1.05 shortname: 099.01_1.05_methylchloride--krypton geometry: NCIA_Rep739x5:099.01_105 reference_value: 0.363 group: NobleGases tags: "Kr-Cl,scaling1.05,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 099.01 methylchloride ... krypton 1.10 curve: 099.01 curve_name: methylchloride ... krypton curve_x: 1.10 shortname: 099.01_1.10_methylchloride--krypton geometry: NCIA_Rep739x5:099.01_110 reference_value: -0.277 group: NobleGases tags: "Kr-Cl,scaling1.10,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 099.01 methylchloride ... krypton 1.15 curve: 099.01 curve_name: methylchloride ... krypton curve_x: 1.15 shortname: 099.01_1.15_methylchloride--krypton geometry: NCIA_Rep739x5:099.01_115 reference_value: -0.560 group: NobleGases tags: "Kr-Cl,scaling1.15,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 099.01 methylchloride ... krypton 1.25 curve: 099.01 curve_name: methylchloride ... krypton curve_x: 1.25 shortname: 099.01_1.25_methylchloride--krypton geometry: NCIA_Rep739x5:099.01_125 reference_value: -0.639 group: NobleGases tags: "Kr-Cl,scaling1.25,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 099.02 krypton ... cyanogen chloride 1.00 curve: 099.02 curve_name: krypton ... cyanogen chloride curve_x: 1.00 shortname: 099.02_1.00_krypton--cyanogen_chloride geometry: NCIA_Rep739x5:099.02_100 reference_value: 1.792 group: NobleGases tags: "Kr-Cl,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 099.02 krypton ... cyanogen chloride 1.05 curve: 099.02 curve_name: krypton ... cyanogen chloride curve_x: 1.05 shortname: 099.02_1.05_krypton--cyanogen_chloride geometry: NCIA_Rep739x5:099.02_105 reference_value: 0.477 group: NobleGases tags: "Kr-Cl,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 099.02 krypton ... cyanogen chloride 1.10 curve: 099.02 curve_name: krypton ... cyanogen chloride curve_x: 1.10 shortname: 099.02_1.10_krypton--cyanogen_chloride geometry: NCIA_Rep739x5:099.02_110 reference_value: -0.191 group: NobleGases tags: "Kr-Cl,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 099.02 krypton ... cyanogen chloride 1.15 curve: 099.02 curve_name: krypton ... cyanogen chloride curve_x: 1.15 shortname: 099.02_1.15_krypton--cyanogen_chloride geometry: NCIA_Rep739x5:099.02_115 reference_value: -0.490 group: NobleGases tags: "Kr-Cl,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 099.02 krypton ... cyanogen chloride 1.25 curve: 099.02 curve_name: krypton ... cyanogen chloride curve_x: 1.25 shortname: 099.02_1.25_krypton--cyanogen_chloride geometry: NCIA_Rep739x5:099.02_125 reference_value: -0.588 group: NobleGases tags: "Kr-Cl,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 100.01 krypton ... cyanogen bromide 1.00 curve: 100.01 curve_name: krypton ... cyanogen bromide curve_x: 1.00 shortname: 100.01_1.00_krypton--cyanogen_bromide geometry: NCIA_Rep739x5:100.01_100 reference_value: 1.638 group: NobleGases tags: "Kr-Br,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 100.01 krypton ... cyanogen bromide 1.05 curve: 100.01 curve_name: krypton ... cyanogen bromide curve_x: 1.05 shortname: 100.01_1.05_krypton--cyanogen_bromide geometry: NCIA_Rep739x5:100.01_105 reference_value: 0.391 group: NobleGases tags: "Kr-Br,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 100.01 krypton ... cyanogen bromide 1.10 curve: 100.01 curve_name: krypton ... cyanogen bromide curve_x: 1.10 shortname: 100.01_1.10_krypton--cyanogen_bromide geometry: NCIA_Rep739x5:100.01_110 reference_value: -0.233 group: NobleGases tags: "Kr-Br,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 100.01 krypton ... cyanogen bromide 1.15 curve: 100.01 curve_name: krypton ... cyanogen bromide curve_x: 1.15 shortname: 100.01_1.15_krypton--cyanogen_bromide geometry: NCIA_Rep739x5:100.01_115 reference_value: -0.507 group: NobleGases tags: "Kr-Br,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 100.01 krypton ... cyanogen bromide 1.25 curve: 100.01 curve_name: krypton ... cyanogen bromide curve_x: 1.25 shortname: 100.01_1.25_krypton--cyanogen_bromide geometry: NCIA_Rep739x5:100.01_125 reference_value: -0.580 group: NobleGases tags: "Kr-Br,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 100.02 methylbromide ... krypton 1.00 curve: 100.02 curve_name: methylbromide ... krypton curve_x: 1.00 shortname: 100.02_1.00_methylbromide--krypton geometry: NCIA_Rep739x5:100.02_100 reference_value: 1.503 group: NobleGases tags: "Kr-Br,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 100.02 methylbromide ... krypton 1.05 curve: 100.02 curve_name: methylbromide ... krypton curve_x: 1.05 shortname: 100.02_1.05_methylbromide--krypton geometry: NCIA_Rep739x5:100.02_105 reference_value: 0.303 group: NobleGases tags: "Kr-Br,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 100.02 methylbromide ... krypton 1.10 curve: 100.02 curve_name: methylbromide ... krypton curve_x: 1.10 shortname: 100.02_1.10_methylbromide--krypton geometry: NCIA_Rep739x5:100.02_110 reference_value: -0.296 group: NobleGases tags: "Kr-Br,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 100.02 methylbromide ... krypton 1.15 curve: 100.02 curve_name: methylbromide ... krypton curve_x: 1.15 shortname: 100.02_1.15_methylbromide--krypton geometry: NCIA_Rep739x5:100.02_115 reference_value: -0.556 group: NobleGases tags: "Kr-Br,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 100.02 methylbromide ... krypton 1.25 curve: 100.02 curve_name: methylbromide ... krypton curve_x: 1.25 shortname: 100.02_1.25_methylbromide--krypton geometry: NCIA_Rep739x5:100.02_125 reference_value: -0.617 group: NobleGases tags: "Kr-Br,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 101.01 krypton ... cyanogen iodide 1.00 curve: 101.01 curve_name: krypton ... cyanogen iodide curve_x: 1.00 shortname: 101.01_1.00_krypton--cyanogen_iodide geometry: NCIA_Rep739x5:101.01_100 reference_value: 1.807 group: NobleGases tags: "Kr-I,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 101.01 krypton ... cyanogen iodide 1.05 curve: 101.01 curve_name: krypton ... cyanogen iodide curve_x: 1.05 shortname: 101.01_1.05_krypton--cyanogen_iodide geometry: NCIA_Rep739x5:101.01_105 reference_value: 0.476 group: NobleGases tags: "Kr-I,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 101.01 krypton ... cyanogen iodide 1.10 curve: 101.01 curve_name: krypton ... cyanogen iodide curve_x: 1.10 shortname: 101.01_1.10_krypton--cyanogen_iodide geometry: NCIA_Rep739x5:101.01_110 reference_value: -0.194 group: NobleGases tags: "Kr-I,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 101.01 krypton ... cyanogen iodide 1.15 curve: 101.01 curve_name: krypton ... cyanogen iodide curve_x: 1.15 shortname: 101.01_1.15_krypton--cyanogen_iodide geometry: NCIA_Rep739x5:101.01_115 reference_value: -0.492 group: NobleGases tags: "Kr-I,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 101.01 krypton ... cyanogen iodide 1.25 curve: 101.01 curve_name: krypton ... cyanogen iodide curve_x: 1.25 shortname: 101.01_1.25_krypton--cyanogen_iodide geometry: NCIA_Rep739x5:101.01_125 reference_value: -0.582 group: NobleGases tags: "Kr-I,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 101.02 methyliodide ... krypton 1.00 curve: 101.02 curve_name: methyliodide ... krypton curve_x: 1.00 shortname: 101.02_1.00_methyliodide--krypton geometry: NCIA_Rep739x5:101.02_100 reference_value: 1.662 group: NobleGases tags: "Kr-I,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 101.02 methyliodide ... krypton 1.05 curve: 101.02 curve_name: methyliodide ... krypton curve_x: 1.05 shortname: 101.02_1.05_methyliodide--krypton geometry: NCIA_Rep739x5:101.02_105 reference_value: 0.402 group: NobleGases tags: "Kr-I,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 101.02 methyliodide ... krypton 1.10 curve: 101.02 curve_name: methyliodide ... krypton curve_x: 1.10 shortname: 101.02_1.10_methyliodide--krypton geometry: NCIA_Rep739x5:101.02_110 reference_value: -0.233 group: NobleGases tags: "Kr-I,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 101.02 methyliodide ... krypton 1.15 curve: 101.02 curve_name: methyliodide ... krypton curve_x: 1.15 shortname: 101.02_1.15_methyliodide--krypton geometry: NCIA_Rep739x5:101.02_115 reference_value: -0.515 group: NobleGases tags: "Kr-I,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 101.02 methyliodide ... krypton 1.25 curve: 101.02 curve_name: methyliodide ... krypton curve_x: 1.25 shortname: 101.02_1.25_methyliodide--krypton geometry: NCIA_Rep739x5:101.02_125 reference_value: -0.595 group: NobleGases tags: "Kr-I,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 102.01 krypton ... helium 1.00 curve: 102.01 curve_name: krypton ... helium curve_x: 1.00 shortname: 102.01_1.00_krypton--helium geometry: NCIA_Rep739x5:102.01_100 reference_value: 1.914 group: NobleGases tags: "Kr-He,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 102.01 krypton ... helium 1.05 curve: 102.01 curve_name: krypton ... helium curve_x: 1.05 shortname: 102.01_1.05_krypton--helium geometry: NCIA_Rep739x5:102.01_105 reference_value: 1.065 group: NobleGases tags: "Kr-He,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 102.01 krypton ... helium 1.10 curve: 102.01 curve_name: krypton ... helium curve_x: 1.10 shortname: 102.01_1.10_krypton--helium geometry: NCIA_Rep739x5:102.01_110 reference_value: 0.560 group: NobleGases tags: "Kr-He,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 102.01 krypton ... helium 1.15 curve: 102.01 curve_name: krypton ... helium curve_x: 1.15 shortname: 102.01_1.15_krypton--helium geometry: NCIA_Rep739x5:102.01_115 reference_value: 0.266 group: NobleGases tags: "Kr-He,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 102.01 krypton ... helium 1.25 curve: 102.01 curve_name: krypton ... helium curve_x: 1.25 shortname: 102.01_1.25_krypton--helium geometry: NCIA_Rep739x5:102.01_125 reference_value: 0.011 group: NobleGases tags: "Kr-He,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 103.01 neon ... krypton 1.00 curve: 103.01 curve_name: neon ... krypton curve_x: 1.00 shortname: 103.01_1.00_neon--krypton geometry: NCIA_Rep739x5:103.01_100 reference_value: 1.842 group: NobleGases tags: "Kr-Ne,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 103.01 neon ... krypton 1.05 curve: 103.01 curve_name: neon ... krypton curve_x: 1.05 shortname: 103.01_1.05_neon--krypton geometry: NCIA_Rep739x5:103.01_105 reference_value: 0.881 group: NobleGases tags: "Kr-Ne,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 103.01 neon ... krypton 1.10 curve: 103.01 curve_name: neon ... krypton curve_x: 1.10 shortname: 103.01_1.10_neon--krypton geometry: NCIA_Rep739x5:103.01_110 reference_value: 0.356 group: NobleGases tags: "Kr-Ne,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 103.01 neon ... krypton 1.15 curve: 103.01 curve_name: neon ... krypton curve_x: 1.15 shortname: 103.01_1.15_neon--krypton geometry: NCIA_Rep739x5:103.01_115 reference_value: 0.079 group: NobleGases tags: "Kr-Ne,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 103.01 neon ... krypton 1.25 curve: 103.01 curve_name: neon ... krypton curve_x: 1.25 shortname: 103.01_1.25_neon--krypton geometry: NCIA_Rep739x5:103.01_125 reference_value: -0.116 group: NobleGases tags: "Kr-Ne,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 104.01 krypton ... argon 1.00 curve: 104.01 curve_name: krypton ... argon curve_x: 1.00 shortname: 104.01_1.00_krypton--argon geometry: NCIA_Rep739x5:104.01_100 reference_value: 1.638 group: NobleGases tags: "Kr-Ar,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 104.01 krypton ... argon 1.05 curve: 104.01 curve_name: krypton ... argon curve_x: 1.05 shortname: 104.01_1.05_krypton--argon geometry: NCIA_Rep739x5:104.01_105 reference_value: 0.570 group: NobleGases tags: "Kr-Ar,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 104.01 krypton ... argon 1.10 curve: 104.01 curve_name: krypton ... argon curve_x: 1.10 shortname: 104.01_1.10_krypton--argon geometry: NCIA_Rep739x5:104.01_110 reference_value: 0.026 group: NobleGases tags: "Kr-Ar,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 104.01 krypton ... argon 1.15 curve: 104.01 curve_name: krypton ... argon curve_x: 1.15 shortname: 104.01_1.15_krypton--argon geometry: NCIA_Rep739x5:104.01_115 reference_value: -0.225 group: NobleGases tags: "Kr-Ar,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 104.01 krypton ... argon 1.25 curve: 104.01 curve_name: krypton ... argon curve_x: 1.25 shortname: 104.01_1.25_krypton--argon geometry: NCIA_Rep739x5:104.01_125 reference_value: -0.333 group: NobleGases tags: "Kr-Ar,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 105.01 krypton ... krypton 1.00 curve: 105.01 curve_name: krypton ... krypton curve_x: 1.00 shortname: 105.01_1.00_krypton--krypton geometry: NCIA_Rep739x5:105.01_100 reference_value: 1.530 group: NobleGases tags: "Kr-Kr,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 105.01 krypton ... krypton 1.05 curve: 105.01 curve_name: krypton ... krypton curve_x: 1.05 shortname: 105.01_1.05_krypton--krypton geometry: NCIA_Rep739x5:105.01_105 reference_value: 0.452 group: NobleGases tags: "Kr-Kr,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 105.01 krypton ... krypton 1.10 curve: 105.01 curve_name: krypton ... krypton curve_x: 1.10 shortname: 105.01_1.10_krypton--krypton geometry: NCIA_Rep739x5:105.01_110 reference_value: -0.085 group: NobleGases tags: "Kr-Kr,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 105.01 krypton ... krypton 1.15 curve: 105.01 curve_name: krypton ... krypton curve_x: 1.15 shortname: 105.01_1.15_krypton--krypton geometry: NCIA_Rep739x5:105.01_115 reference_value: -0.321 group: NobleGases tags: "Kr-Kr,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 105.01 krypton ... krypton 1.25 curve: 105.01 curve_name: krypton ... krypton curve_x: 1.25 shortname: 105.01_1.25_krypton--krypton geometry: NCIA_Rep739x5:105.01_125 reference_value: -0.398 group: NobleGases tags: "Kr-Kr,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 106.01 xenon ... borane(H) 1.00 curve: 106.01 curve_name: xenon ... borane(H) curve_x: 1.00 shortname: 106.01_1.00_xenon--borane_H geometry: NCIA_Rep739x5:106.01_100 reference_value: 2.231 group: NobleGases tags: "Xe-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 106.01 xenon ... borane(H) 1.05 curve: 106.01 curve_name: xenon ... borane(H) curve_x: 1.05 shortname: 106.01_1.05_xenon--borane_H geometry: NCIA_Rep739x5:106.01_105 reference_value: 1.156 group: NobleGases tags: "Xe-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 106.01 xenon ... borane(H) 1.10 curve: 106.01 curve_name: xenon ... borane(H) curve_x: 1.10 shortname: 106.01_1.10_xenon--borane_H geometry: NCIA_Rep739x5:106.01_110 reference_value: 0.491 group: NobleGases tags: "Xe-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 106.01 xenon ... borane(H) 1.15 curve: 106.01 curve_name: xenon ... borane(H) curve_x: 1.15 shortname: 106.01_1.15_xenon--borane_H geometry: NCIA_Rep739x5:106.01_115 reference_value: 0.094 group: NobleGases tags: "Xe-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 106.01 xenon ... borane(H) 1.25 curve: 106.01 curve_name: xenon ... borane(H) curve_x: 1.25 shortname: 106.01_1.25_xenon--borane_H geometry: NCIA_Rep739x5:106.01_125 reference_value: -0.246 group: NobleGases tags: "Xe-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 106.02 xenon ... dihydrogen 1.00 curve: 106.02 curve_name: xenon ... dihydrogen curve_x: 1.00 shortname: 106.02_1.00_xenon--dihydrogen geometry: NCIA_Rep739x5:106.02_100 reference_value: 2.364 group: NobleGases tags: "Xe-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 106.02 xenon ... dihydrogen 1.05 curve: 106.02 curve_name: xenon ... dihydrogen curve_x: 1.05 shortname: 106.02_1.05_xenon--dihydrogen geometry: NCIA_Rep739x5:106.02_105 reference_value: 1.315 group: NobleGases tags: "Xe-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 106.02 xenon ... dihydrogen 1.10 curve: 106.02 curve_name: xenon ... dihydrogen curve_x: 1.10 shortname: 106.02_1.10_xenon--dihydrogen geometry: NCIA_Rep739x5:106.02_110 reference_value: 0.655 group: NobleGases tags: "Xe-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 106.02 xenon ... dihydrogen 1.15 curve: 106.02 curve_name: xenon ... dihydrogen curve_x: 1.15 shortname: 106.02_1.15_xenon--dihydrogen geometry: NCIA_Rep739x5:106.02_115 reference_value: 0.253 group: NobleGases tags: "Xe-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 106.02 xenon ... dihydrogen 1.25 curve: 106.02 curve_name: xenon ... dihydrogen curve_x: 1.25 shortname: 106.02_1.25_xenon--dihydrogen geometry: NCIA_Rep739x5:106.02_125 reference_value: -0.111 group: NobleGases tags: "Xe-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 106.03 xenon ... ethyne(H) 1.00 curve: 106.03 curve_name: xenon ... ethyne(H) curve_x: 1.00 shortname: 106.03_1.00_xenon--ethyne_H geometry: NCIA_Rep739x5:106.03_100 reference_value: 2.565 group: NobleGases tags: "Xe-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 106.03 xenon ... ethyne(H) 1.05 curve: 106.03 curve_name: xenon ... ethyne(H) curve_x: 1.05 shortname: 106.03_1.05_xenon--ethyne_H geometry: NCIA_Rep739x5:106.03_105 reference_value: 1.274 group: NobleGases tags: "Xe-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 106.03 xenon ... ethyne(H) 1.10 curve: 106.03 curve_name: xenon ... ethyne(H) curve_x: 1.10 shortname: 106.03_1.10_xenon--ethyne_H geometry: NCIA_Rep739x5:106.03_110 reference_value: 0.477 group: NobleGases tags: "Xe-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 106.03 xenon ... ethyne(H) 1.15 curve: 106.03 curve_name: xenon ... ethyne(H) curve_x: 1.15 shortname: 106.03_1.15_xenon--ethyne_H geometry: NCIA_Rep739x5:106.03_115 reference_value: 0.001 group: NobleGases tags: "Xe-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 106.03 xenon ... ethyne(H) 1.25 curve: 106.03 curve_name: xenon ... ethyne(H) curve_x: 1.25 shortname: 106.03_1.25_xenon--ethyne_H geometry: NCIA_Rep739x5:106.03_125 reference_value: -0.398 group: NobleGases tags: "Xe-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 106.04 xenon ... hydrogen fluoride 1.00 curve: 106.04 curve_name: xenon ... hydrogen fluoride curve_x: 1.00 shortname: 106.04_1.00_xenon--hydrogen_fluoride geometry: NCIA_Rep739x5:106.04_100 reference_value: 3.198 group: NobleGases tags: "Xe-H,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 106.04 xenon ... hydrogen fluoride 1.05 curve: 106.04 curve_name: xenon ... hydrogen fluoride curve_x: 1.05 shortname: 106.04_1.05_xenon--hydrogen_fluoride geometry: NCIA_Rep739x5:106.04_105 reference_value: 1.446 group: NobleGases tags: "Xe-H,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 106.04 xenon ... hydrogen fluoride 1.10 curve: 106.04 curve_name: xenon ... hydrogen fluoride curve_x: 1.10 shortname: 106.04_1.10_xenon--hydrogen_fluoride geometry: NCIA_Rep739x5:106.04_110 reference_value: 0.362 group: NobleGases tags: "Xe-H,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 106.04 xenon ... hydrogen fluoride 1.15 curve: 106.04 curve_name: xenon ... hydrogen fluoride curve_x: 1.15 shortname: 106.04_1.15_xenon--hydrogen_fluoride geometry: NCIA_Rep739x5:106.04_115 reference_value: -0.275 group: NobleGases tags: "Xe-H,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 106.04 xenon ... hydrogen fluoride 1.25 curve: 106.04 curve_name: xenon ... hydrogen fluoride curve_x: 1.25 shortname: 106.04_1.25_xenon--hydrogen_fluoride geometry: NCIA_Rep739x5:106.04_125 reference_value: -0.790 group: NobleGases tags: "Xe-H,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 106.05 xenon ... methane(H) 1.00 curve: 106.05 curve_name: xenon ... methane(H) curve_x: 1.00 shortname: 106.05_1.00_xenon--methane_H geometry: NCIA_Rep739x5:106.05_100 reference_value: 2.328 group: NobleGases tags: "Xe-H,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 106.05 xenon ... methane(H) 1.05 curve: 106.05 curve_name: xenon ... methane(H) curve_x: 1.05 shortname: 106.05_1.05_xenon--methane_H geometry: NCIA_Rep739x5:106.05_105 reference_value: 1.185 group: NobleGases tags: "Xe-H,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 106.05 xenon ... methane(H) 1.10 curve: 106.05 curve_name: xenon ... methane(H) curve_x: 1.10 shortname: 106.05_1.10_xenon--methane_H geometry: NCIA_Rep739x5:106.05_110 reference_value: 0.476 group: NobleGases tags: "Xe-H,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 106.05 xenon ... methane(H) 1.15 curve: 106.05 curve_name: xenon ... methane(H) curve_x: 1.15 shortname: 106.05_1.15_xenon--methane_H geometry: NCIA_Rep739x5:106.05_115 reference_value: 0.053 group: NobleGases tags: "Xe-H,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 106.05 xenon ... methane(H) 1.25 curve: 106.05 curve_name: xenon ... methane(H) curve_x: 1.25 shortname: 106.05_1.25_xenon--methane_H geometry: NCIA_Rep739x5:106.05_125 reference_value: -0.306 group: NobleGases tags: "Xe-H,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 107.01 xenon ... benzene 1.00 curve: 107.01 curve_name: xenon ... benzene curve_x: 1.00 shortname: 107.01_1.00_xenon--benzene geometry: NCIA_Rep739x5:107.01_100 reference_value: 1.895 group: NobleGases tags: "Xe-C,scaling1.00,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 107.01 xenon ... benzene 1.05 curve: 107.01 curve_name: xenon ... benzene curve_x: 1.05 shortname: 107.01_1.05_xenon--benzene geometry: NCIA_Rep739x5:107.01_105 reference_value: 0.118 group: NobleGases tags: "Xe-C,scaling1.05,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 107.01 xenon ... benzene 1.10 curve: 107.01 curve_name: xenon ... benzene curve_x: 1.10 shortname: 107.01_1.10_xenon--benzene geometry: NCIA_Rep739x5:107.01_110 reference_value: -0.818 group: NobleGases tags: "Xe-C,scaling1.10,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 107.01 xenon ... benzene 1.15 curve: 107.01 curve_name: xenon ... benzene curve_x: 1.15 shortname: 107.01_1.15_xenon--benzene geometry: NCIA_Rep739x5:107.01_115 reference_value: -1.246 group: NobleGases tags: "Xe-C,scaling1.15,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 107.01 xenon ... benzene 1.25 curve: 107.01 curve_name: xenon ... benzene curve_x: 1.25 shortname: 107.01_1.25_xenon--benzene geometry: NCIA_Rep739x5:107.01_125 reference_value: -1.351 group: NobleGases tags: "Xe-C,scaling1.25,cluster050,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 107.02 xenon ... ethene 1.00 curve: 107.02 curve_name: xenon ... ethene curve_x: 1.00 shortname: 107.02_1.00_xenon--ethene geometry: NCIA_Rep739x5:107.02_100 reference_value: 2.041 group: NobleGases tags: "Xe-C,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 107.02 xenon ... ethene 1.05 curve: 107.02 curve_name: xenon ... ethene curve_x: 1.05 shortname: 107.02_1.05_xenon--ethene geometry: NCIA_Rep739x5:107.02_105 reference_value: 0.713 group: NobleGases tags: "Xe-C,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 107.02 xenon ... ethene 1.10 curve: 107.02 curve_name: xenon ... ethene curve_x: 1.10 shortname: 107.02_1.10_xenon--ethene geometry: NCIA_Rep739x5:107.02_110 reference_value: -0.016 group: NobleGases tags: "Xe-C,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 107.02 xenon ... ethene 1.15 curve: 107.02 curve_name: xenon ... ethene curve_x: 1.15 shortname: 107.02_1.15_xenon--ethene geometry: NCIA_Rep739x5:107.02_115 reference_value: -0.386 group: NobleGases tags: "Xe-C,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 107.02 xenon ... ethene 1.25 curve: 107.02 curve_name: xenon ... ethene curve_x: 1.25 shortname: 107.02_1.25_xenon--ethene geometry: NCIA_Rep739x5:107.02_125 reference_value: -0.582 group: NobleGases tags: "Xe-C,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 107.03 xenon ... ethyne(C) 1.00 curve: 107.03 curve_name: xenon ... ethyne(C) curve_x: 1.00 shortname: 107.03_1.00_xenon--ethyne_C geometry: NCIA_Rep739x5:107.03_100 reference_value: 1.921 group: NobleGases tags: "Xe-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 107.03 xenon ... ethyne(C) 1.05 curve: 107.03 curve_name: xenon ... ethyne(C) curve_x: 1.05 shortname: 107.03_1.05_xenon--ethyne_C geometry: NCIA_Rep739x5:107.03_105 reference_value: 0.649 group: NobleGases tags: "Xe-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 107.03 xenon ... ethyne(C) 1.10 curve: 107.03 curve_name: xenon ... ethyne(C) curve_x: 1.10 shortname: 107.03_1.10_xenon--ethyne_C geometry: NCIA_Rep739x5:107.03_110 reference_value: -0.037 group: NobleGases tags: "Xe-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 107.03 xenon ... ethyne(C) 1.15 curve: 107.03 curve_name: xenon ... ethyne(C) curve_x: 1.15 shortname: 107.03_1.15_xenon--ethyne_C geometry: NCIA_Rep739x5:107.03_115 reference_value: -0.374 group: NobleGases tags: "Xe-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 107.03 xenon ... ethyne(C) 1.25 curve: 107.03 curve_name: xenon ... ethyne(C) curve_x: 1.25 shortname: 107.03_1.25_xenon--ethyne_C geometry: NCIA_Rep739x5:107.03_125 reference_value: -0.541 group: NobleGases tags: "Xe-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 107.04 xenon ... methane(C) 1.00 curve: 107.04 curve_name: xenon ... methane(C) curve_x: 1.00 shortname: 107.04_1.00_xenon--methane_C geometry: NCIA_Rep739x5:107.04_100 reference_value: 1.748 group: NobleGases tags: "Xe-C,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 107.04 xenon ... methane(C) 1.05 curve: 107.04 curve_name: xenon ... methane(C) curve_x: 1.05 shortname: 107.04_1.05_xenon--methane_C geometry: NCIA_Rep739x5:107.04_105 reference_value: 0.549 group: NobleGases tags: "Xe-C,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 107.04 xenon ... methane(C) 1.10 curve: 107.04 curve_name: xenon ... methane(C) curve_x: 1.10 shortname: 107.04_1.10_xenon--methane_C geometry: NCIA_Rep739x5:107.04_110 reference_value: -0.096 group: NobleGases tags: "Xe-C,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 107.04 xenon ... methane(C) 1.15 curve: 107.04 curve_name: xenon ... methane(C) curve_x: 1.15 shortname: 107.04_1.15_xenon--methane_C geometry: NCIA_Rep739x5:107.04_115 reference_value: -0.411 group: NobleGases tags: "Xe-C,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 107.04 xenon ... methane(C) 1.25 curve: 107.04 curve_name: xenon ... methane(C) curve_x: 1.25 shortname: 107.04_1.25_xenon--methane_C geometry: NCIA_Rep739x5:107.04_125 reference_value: -0.558 group: NobleGases tags: "Xe-C,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 108.01 xenon ... ammonia 1.00 curve: 108.01 curve_name: xenon ... ammonia curve_x: 1.00 shortname: 108.01_1.00_xenon--ammonia geometry: NCIA_Rep739x5:108.01_100 reference_value: 2.065 group: NobleGases tags: "Xe-N,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 108.01 xenon ... ammonia 1.05 curve: 108.01 curve_name: xenon ... ammonia curve_x: 1.05 shortname: 108.01_1.05_xenon--ammonia geometry: NCIA_Rep739x5:108.01_105 reference_value: 0.778 group: NobleGases tags: "Xe-N,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 108.01 xenon ... ammonia 1.10 curve: 108.01 curve_name: xenon ... ammonia curve_x: 1.10 shortname: 108.01_1.10_xenon--ammonia geometry: NCIA_Rep739x5:108.01_110 reference_value: 0.070 group: NobleGases tags: "Xe-N,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 108.01 xenon ... ammonia 1.15 curve: 108.01 curve_name: xenon ... ammonia curve_x: 1.15 shortname: 108.01_1.15_xenon--ammonia geometry: NCIA_Rep739x5:108.01_115 reference_value: -0.293 group: NobleGases tags: "Xe-N,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 108.01 xenon ... ammonia 1.25 curve: 108.01 curve_name: xenon ... ammonia curve_x: 1.25 shortname: 108.01_1.25_xenon--ammonia geometry: NCIA_Rep739x5:108.01_125 reference_value: -0.500 group: NobleGases tags: "Xe-N,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 108.02 xenon ... hydrogen cyanide 1.00 curve: 108.02 curve_name: xenon ... hydrogen cyanide curve_x: 1.00 shortname: 108.02_1.00_xenon--hydrogen_cyanide geometry: NCIA_Rep739x5:108.02_100 reference_value: 1.934 group: NobleGases tags: "Xe-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 108.02 xenon ... hydrogen cyanide 1.05 curve: 108.02 curve_name: xenon ... hydrogen cyanide curve_x: 1.05 shortname: 108.02_1.05_xenon--hydrogen_cyanide geometry: NCIA_Rep739x5:108.02_105 reference_value: 0.692 group: NobleGases tags: "Xe-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 108.02 xenon ... hydrogen cyanide 1.10 curve: 108.02 curve_name: xenon ... hydrogen cyanide curve_x: 1.10 shortname: 108.02_1.10_xenon--hydrogen_cyanide geometry: NCIA_Rep739x5:108.02_110 reference_value: 0.027 group: NobleGases tags: "Xe-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 108.02 xenon ... hydrogen cyanide 1.15 curve: 108.02 curve_name: xenon ... hydrogen cyanide curve_x: 1.15 shortname: 108.02_1.15_xenon--hydrogen_cyanide geometry: NCIA_Rep739x5:108.02_115 reference_value: -0.301 group: NobleGases tags: "Xe-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 108.02 xenon ... hydrogen cyanide 1.25 curve: 108.02 curve_name: xenon ... hydrogen cyanide curve_x: 1.25 shortname: 108.02_1.25_xenon--hydrogen_cyanide geometry: NCIA_Rep739x5:108.02_125 reference_value: -0.471 group: NobleGases tags: "Xe-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 108.03 xenon ... methylamine 1.00 curve: 108.03 curve_name: xenon ... methylamine curve_x: 1.00 shortname: 108.03_1.00_xenon--methylamine geometry: NCIA_Rep739x5:108.03_100 reference_value: 2.158 group: NobleGases tags: "Xe-N,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 108.03 xenon ... methylamine 1.05 curve: 108.03 curve_name: xenon ... methylamine curve_x: 1.05 shortname: 108.03_1.05_xenon--methylamine geometry: NCIA_Rep739x5:108.03_105 reference_value: 0.710 group: NobleGases tags: "Xe-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 108.03 xenon ... methylamine 1.10 curve: 108.03 curve_name: xenon ... methylamine curve_x: 1.10 shortname: 108.03_1.10_xenon--methylamine geometry: NCIA_Rep739x5:108.03_110 reference_value: -0.087 group: NobleGases tags: "Xe-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 108.03 xenon ... methylamine 1.15 curve: 108.03 curve_name: xenon ... methylamine curve_x: 1.15 shortname: 108.03_1.15_xenon--methylamine geometry: NCIA_Rep739x5:108.03_115 reference_value: -0.491 group: NobleGases tags: "Xe-N,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 108.03 xenon ... methylamine 1.25 curve: 108.03 curve_name: xenon ... methylamine curve_x: 1.25 shortname: 108.03_1.25_xenon--methylamine geometry: NCIA_Rep739x5:108.03_125 reference_value: -0.704 group: NobleGases tags: "Xe-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 108.04 xenon ... nitromethane 1.00 curve: 108.04 curve_name: xenon ... nitromethane curve_x: 1.00 shortname: 108.04_1.00_xenon--nitromethane geometry: NCIA_Rep739x5:108.04_100 reference_value: 0.981 group: NobleGases tags: "Xe-N,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 108.04 xenon ... nitromethane 1.05 curve: 108.04 curve_name: xenon ... nitromethane curve_x: 1.05 shortname: 108.04_1.05_xenon--nitromethane geometry: NCIA_Rep739x5:108.04_105 reference_value: -0.453 group: NobleGases tags: "Xe-N,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 108.04 xenon ... nitromethane 1.10 curve: 108.04 curve_name: xenon ... nitromethane curve_x: 1.10 shortname: 108.04_1.10_xenon--nitromethane geometry: NCIA_Rep739x5:108.04_110 reference_value: -1.119 group: NobleGases tags: "Xe-N,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 108.04 xenon ... nitromethane 1.15 curve: 108.04 curve_name: xenon ... nitromethane curve_x: 1.15 shortname: 108.04_1.15_xenon--nitromethane geometry: NCIA_Rep739x5:108.04_115 reference_value: -1.354 group: NobleGases tags: "Xe-N,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 108.04 xenon ... nitromethane 1.25 curve: 108.04 curve_name: xenon ... nitromethane curve_x: 1.25 shortname: 108.04_1.25_xenon--nitromethane geometry: NCIA_Rep739x5:108.04_125 reference_value: -1.251 group: NobleGases tags: "Xe-N,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 108.05 xenon ... pyridine 1.00 curve: 108.05 curve_name: xenon ... pyridine curve_x: 1.00 shortname: 108.05_1.00_xenon--pyridine geometry: NCIA_Rep739x5:108.05_100 reference_value: 2.132 group: NobleGases tags: "Xe-N,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 108.05 xenon ... pyridine 1.05 curve: 108.05 curve_name: xenon ... pyridine curve_x: 1.05 shortname: 108.05_1.05_xenon--pyridine geometry: NCIA_Rep739x5:108.05_105 reference_value: 0.601 group: NobleGases tags: "Xe-N,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 108.05 xenon ... pyridine 1.10 curve: 108.05 curve_name: xenon ... pyridine curve_x: 1.10 shortname: 108.05_1.10_xenon--pyridine geometry: NCIA_Rep739x5:108.05_110 reference_value: -0.236 group: NobleGases tags: "Xe-N,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 108.05 xenon ... pyridine 1.15 curve: 108.05 curve_name: xenon ... pyridine curve_x: 1.15 shortname: 108.05_1.15_xenon--pyridine geometry: NCIA_Rep739x5:108.05_115 reference_value: -0.653 group: NobleGases tags: "Xe-N,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 108.05 xenon ... pyridine 1.25 curve: 108.05 curve_name: xenon ... pyridine curve_x: 1.25 shortname: 108.05_1.25_xenon--pyridine geometry: NCIA_Rep739x5:108.05_125 reference_value: -0.855 group: NobleGases tags: "Xe-N,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 109.01 xenon ... acetone 1.00 curve: 109.01 curve_name: xenon ... acetone curve_x: 1.00 shortname: 109.01_1.00_xenon--acetone geometry: NCIA_Rep739x5:109.01_100 reference_value: 1.583 group: NobleGases tags: "Xe-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 109.01 xenon ... acetone 1.05 curve: 109.01 curve_name: xenon ... acetone curve_x: 1.05 shortname: 109.01_1.05_xenon--acetone geometry: NCIA_Rep739x5:109.01_105 reference_value: 0.314 group: NobleGases tags: "Xe-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 109.01 xenon ... acetone 1.10 curve: 109.01 curve_name: xenon ... acetone curve_x: 1.10 shortname: 109.01_1.10_xenon--acetone geometry: NCIA_Rep739x5:109.01_110 reference_value: -0.344 group: NobleGases tags: "Xe-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 109.01 xenon ... acetone 1.15 curve: 109.01 curve_name: xenon ... acetone curve_x: 1.15 shortname: 109.01_1.15_xenon--acetone geometry: NCIA_Rep739x5:109.01_115 reference_value: -0.644 group: NobleGases tags: "Xe-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 109.01 xenon ... acetone 1.25 curve: 109.01 curve_name: xenon ... acetone curve_x: 1.25 shortname: 109.01_1.25_xenon--acetone geometry: NCIA_Rep739x5:109.01_125 reference_value: -0.741 group: NobleGases tags: "Xe-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 109.02 xenon ... furan 1.00 curve: 109.02 curve_name: xenon ... furan curve_x: 1.00 shortname: 109.02_1.00_xenon--furan geometry: NCIA_Rep739x5:109.02_100 reference_value: 1.851 group: NobleGases tags: "Xe-O,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 109.02 xenon ... furan 1.05 curve: 109.02 curve_name: xenon ... furan curve_x: 1.05 shortname: 109.02_1.05_xenon--furan geometry: NCIA_Rep739x5:109.02_105 reference_value: 0.500 group: NobleGases tags: "Xe-O,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 109.02 xenon ... furan 1.10 curve: 109.02 curve_name: xenon ... furan curve_x: 1.10 shortname: 109.02_1.10_xenon--furan geometry: NCIA_Rep739x5:109.02_110 reference_value: -0.216 group: NobleGases tags: "Xe-O,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 109.02 xenon ... furan 1.15 curve: 109.02 curve_name: xenon ... furan curve_x: 1.15 shortname: 109.02_1.15_xenon--furan geometry: NCIA_Rep739x5:109.02_115 reference_value: -0.559 group: NobleGases tags: "Xe-O,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 109.02 xenon ... furan 1.25 curve: 109.02 curve_name: xenon ... furan curve_x: 1.25 shortname: 109.02_1.25_xenon--furan geometry: NCIA_Rep739x5:109.02_125 reference_value: -0.705 group: NobleGases tags: "Xe-O,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 109.03 xenon ... methanol 1.00 curve: 109.03 curve_name: xenon ... methanol curve_x: 1.00 shortname: 109.03_1.00_xenon--methanol geometry: NCIA_Rep739x5:109.03_100 reference_value: 1.770 group: NobleGases tags: "Xe-O,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 109.03 xenon ... methanol 1.05 curve: 109.03 curve_name: xenon ... methanol curve_x: 1.05 shortname: 109.03_1.05_xenon--methanol geometry: NCIA_Rep739x5:109.03_105 reference_value: 0.465 group: NobleGases tags: "Xe-O,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 109.03 xenon ... methanol 1.10 curve: 109.03 curve_name: xenon ... methanol curve_x: 1.10 shortname: 109.03_1.10_xenon--methanol geometry: NCIA_Rep739x5:109.03_110 reference_value: -0.223 group: NobleGases tags: "Xe-O,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 109.03 xenon ... methanol 1.15 curve: 109.03 curve_name: xenon ... methanol curve_x: 1.15 shortname: 109.03_1.15_xenon--methanol geometry: NCIA_Rep739x5:109.03_115 reference_value: -0.550 group: NobleGases tags: "Xe-O,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 109.03 xenon ... methanol 1.25 curve: 109.03 curve_name: xenon ... methanol curve_x: 1.25 shortname: 109.03_1.25_xenon--methanol geometry: NCIA_Rep739x5:109.03_125 reference_value: -0.682 group: NobleGases tags: "Xe-O,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 109.04 xenon ... water 1.00 curve: 109.04 curve_name: xenon ... water curve_x: 1.00 shortname: 109.04_1.00_xenon--water geometry: NCIA_Rep739x5:109.04_100 reference_value: 1.763 group: NobleGases tags: "Xe-O,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 109.04 xenon ... water 1.05 curve: 109.04 curve_name: xenon ... water curve_x: 1.05 shortname: 109.04_1.05_xenon--water geometry: NCIA_Rep739x5:109.04_105 reference_value: 0.577 group: NobleGases tags: "Xe-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 109.04 xenon ... water 1.10 curve: 109.04 curve_name: xenon ... water curve_x: 1.10 shortname: 109.04_1.10_xenon--water geometry: NCIA_Rep739x5:109.04_110 reference_value: -0.051 group: NobleGases tags: "Xe-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 109.04 xenon ... water 1.15 curve: 109.04 curve_name: xenon ... water curve_x: 1.15 shortname: 109.04_1.15_xenon--water geometry: NCIA_Rep739x5:109.04_115 reference_value: -0.353 group: NobleGases tags: "Xe-O,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 109.04 xenon ... water 1.25 curve: 109.04 curve_name: xenon ... water curve_x: 1.25 shortname: 109.04_1.25_xenon--water geometry: NCIA_Rep739x5:109.04_125 reference_value: -0.492 group: NobleGases tags: "Xe-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 110.01 xenon ... CH3PCH2 1.00 curve: 110.01 curve_name: xenon ... CH3PCH2 curve_x: 1.00 shortname: 110.01_1.00_xenon--CH3PCH2 geometry: NCIA_Rep739x5:110.01_100 reference_value: 2.318 group: NobleGases tags: "Xe-P,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 110.01 xenon ... CH3PCH2 1.05 curve: 110.01 curve_name: xenon ... CH3PCH2 curve_x: 1.05 shortname: 110.01_1.05_xenon--CH3PCH2 geometry: NCIA_Rep739x5:110.01_105 reference_value: 0.845 group: NobleGases tags: "Xe-P,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 110.01 xenon ... CH3PCH2 1.10 curve: 110.01 curve_name: xenon ... CH3PCH2 curve_x: 1.10 shortname: 110.01_1.10_xenon--CH3PCH2 geometry: NCIA_Rep739x5:110.01_110 reference_value: 0.045 group: NobleGases tags: "Xe-P,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 110.01 xenon ... CH3PCH2 1.15 curve: 110.01 curve_name: xenon ... CH3PCH2 curve_x: 1.15 shortname: 110.01_1.15_xenon--CH3PCH2 geometry: NCIA_Rep739x5:110.01_115 reference_value: -0.353 group: NobleGases tags: "Xe-P,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 110.01 xenon ... CH3PCH2 1.25 curve: 110.01 curve_name: xenon ... CH3PCH2 curve_x: 1.25 shortname: 110.01_1.25_xenon--CH3PCH2 geometry: NCIA_Rep739x5:110.01_125 reference_value: -0.558 group: NobleGases tags: "Xe-P,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 110.02 xenon ... phosphine 1.00 curve: 110.02 curve_name: xenon ... phosphine curve_x: 1.00 shortname: 110.02_1.00_xenon--phosphine geometry: NCIA_Rep739x5:110.02_100 reference_value: 2.154 group: NobleGases tags: "Xe-P,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 110.02 xenon ... phosphine 1.05 curve: 110.02 curve_name: xenon ... phosphine curve_x: 1.05 shortname: 110.02_1.05_xenon--phosphine geometry: NCIA_Rep739x5:110.02_105 reference_value: 0.805 group: NobleGases tags: "Xe-P,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 110.02 xenon ... phosphine 1.10 curve: 110.02 curve_name: xenon ... phosphine curve_x: 1.10 shortname: 110.02_1.10_xenon--phosphine geometry: NCIA_Rep739x5:110.02_110 reference_value: 0.081 group: NobleGases tags: "Xe-P,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 110.02 xenon ... phosphine 1.15 curve: 110.02 curve_name: xenon ... phosphine curve_x: 1.15 shortname: 110.02_1.15_xenon--phosphine geometry: NCIA_Rep739x5:110.02_115 reference_value: -0.275 group: NobleGases tags: "Xe-P,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 110.02 xenon ... phosphine 1.25 curve: 110.02 curve_name: xenon ... phosphine curve_x: 1.25 shortname: 110.02_1.25_xenon--phosphine geometry: NCIA_Rep739x5:110.02_125 reference_value: -0.458 group: NobleGases tags: "Xe-P,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 110.03 xenon ... trimethylphosphine 1.00 curve: 110.03 curve_name: xenon ... trimethylphosphine curve_x: 1.00 shortname: 110.03_1.00_xenon--trimethylphosphine geometry: NCIA_Rep739x5:110.03_100 reference_value: 2.484 group: NobleGases tags: "Xe-P,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 110.03 xenon ... trimethylphosphine 1.05 curve: 110.03 curve_name: xenon ... trimethylphosphine curve_x: 1.05 shortname: 110.03_1.05_xenon--trimethylphosphine geometry: NCIA_Rep739x5:110.03_105 reference_value: 0.890 group: NobleGases tags: "Xe-P,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 110.03 xenon ... trimethylphosphine 1.10 curve: 110.03 curve_name: xenon ... trimethylphosphine curve_x: 1.10 shortname: 110.03_1.10_xenon--trimethylphosphine geometry: NCIA_Rep739x5:110.03_110 reference_value: 0.016 group: NobleGases tags: "Xe-P,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 110.03 xenon ... trimethylphosphine 1.15 curve: 110.03 curve_name: xenon ... trimethylphosphine curve_x: 1.15 shortname: 110.03_1.15_xenon--trimethylphosphine geometry: NCIA_Rep739x5:110.03_115 reference_value: -0.423 group: NobleGases tags: "Xe-P,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 110.03 xenon ... trimethylphosphine 1.25 curve: 110.03 curve_name: xenon ... trimethylphosphine curve_x: 1.25 shortname: 110.03_1.25_xenon--trimethylphosphine geometry: NCIA_Rep739x5:110.03_125 reference_value: -0.657 group: NobleGases tags: "Xe-P,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 111.01 xenon ... hydrogen sulfide 1.00 curve: 111.01 curve_name: xenon ... hydrogen sulfide curve_x: 1.00 shortname: 111.01_1.00_xenon--hydrogen_sulfide geometry: NCIA_Rep739x5:111.01_100 reference_value: 1.931 group: NobleGases tags: "Xe-S,scaling1.00,cluster020,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 111.01 xenon ... hydrogen sulfide 1.05 curve: 111.01 curve_name: xenon ... hydrogen sulfide curve_x: 1.05 shortname: 111.01_1.05_xenon--hydrogen_sulfide geometry: NCIA_Rep739x5:111.01_105 reference_value: 0.604 group: NobleGases tags: "Xe-S,scaling1.05,cluster020,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 111.01 xenon ... hydrogen sulfide 1.10 curve: 111.01 curve_name: xenon ... hydrogen sulfide curve_x: 1.10 shortname: 111.01_1.10_xenon--hydrogen_sulfide geometry: NCIA_Rep739x5:111.01_110 reference_value: -0.081 group: NobleGases tags: "Xe-S,scaling1.10,cluster020,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 111.01 xenon ... hydrogen sulfide 1.15 curve: 111.01 curve_name: xenon ... hydrogen sulfide curve_x: 1.15 shortname: 111.01_1.15_xenon--hydrogen_sulfide geometry: NCIA_Rep739x5:111.01_115 reference_value: -0.398 group: NobleGases tags: "Xe-S,scaling1.15,cluster020,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 111.01 xenon ... hydrogen sulfide 1.25 curve: 111.01 curve_name: xenon ... hydrogen sulfide curve_x: 1.25 shortname: 111.01_1.25_xenon--hydrogen_sulfide geometry: NCIA_Rep739x5:111.01_125 reference_value: -0.522 group: NobleGases tags: "Xe-S,scaling1.25,cluster020,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 111.02 xenon ... methanethiol 1.00 curve: 111.02 curve_name: xenon ... methanethiol curve_x: 1.00 shortname: 111.02_1.00_xenon--methanethiol geometry: NCIA_Rep739x5:111.02_100 reference_value: 1.945 group: NobleGases tags: "Xe-S,scaling1.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 111.02 xenon ... methanethiol 1.05 curve: 111.02 curve_name: xenon ... methanethiol curve_x: 1.05 shortname: 111.02_1.05_xenon--methanethiol geometry: NCIA_Rep739x5:111.02_105 reference_value: 0.553 group: NobleGases tags: "Xe-S,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 111.02 xenon ... methanethiol 1.10 curve: 111.02 curve_name: xenon ... methanethiol curve_x: 1.10 shortname: 111.02_1.10_xenon--methanethiol geometry: NCIA_Rep739x5:111.02_110 reference_value: -0.168 group: NobleGases tags: "Xe-S,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 111.02 xenon ... methanethiol 1.15 curve: 111.02 curve_name: xenon ... methanethiol curve_x: 1.15 shortname: 111.02_1.15_xenon--methanethiol geometry: NCIA_Rep739x5:111.02_115 reference_value: -0.500 group: NobleGases tags: "Xe-S,scaling1.15,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 111.02 xenon ... methanethiol 1.25 curve: 111.02 curve_name: xenon ... methanethiol curve_x: 1.25 shortname: 111.02_1.25_xenon--methanethiol geometry: NCIA_Rep739x5:111.02_125 reference_value: -0.623 group: NobleGases tags: "Xe-S,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 111.03 xenon ... thioacetone 1.00 curve: 111.03 curve_name: xenon ... thioacetone curve_x: 1.00 shortname: 111.03_1.00_xenon--thioacetone geometry: NCIA_Rep739x5:111.03_100 reference_value: 1.721 group: NobleGases tags: "Xe-S,scaling1.00,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 111.03 xenon ... thioacetone 1.05 curve: 111.03 curve_name: xenon ... thioacetone curve_x: 1.05 shortname: 111.03_1.05_xenon--thioacetone geometry: NCIA_Rep739x5:111.03_105 reference_value: 0.335 group: NobleGases tags: "Xe-S,scaling1.05,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 111.03 xenon ... thioacetone 1.10 curve: 111.03 curve_name: xenon ... thioacetone curve_x: 1.10 shortname: 111.03_1.10_xenon--thioacetone geometry: NCIA_Rep739x5:111.03_110 reference_value: -0.371 group: NobleGases tags: "Xe-S,scaling1.10,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 111.03 xenon ... thioacetone 1.15 curve: 111.03 curve_name: xenon ... thioacetone curve_x: 1.15 shortname: 111.03_1.15_xenon--thioacetone geometry: NCIA_Rep739x5:111.03_115 reference_value: -0.683 group: NobleGases tags: "Xe-S,scaling1.15,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 111.03 xenon ... thioacetone 1.25 curve: 111.03 curve_name: xenon ... thioacetone curve_x: 1.25 shortname: 111.03_1.25_xenon--thioacetone geometry: NCIA_Rep739x5:111.03_125 reference_value: -0.762 group: NobleGases tags: "Xe-S,scaling1.25,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 111.04 xenon ... thiophene 1.00 curve: 111.04 curve_name: xenon ... thiophene curve_x: 1.00 shortname: 111.04_1.00_xenon--thiophene geometry: NCIA_Rep739x5:111.04_100 reference_value: 1.970 group: NobleGases tags: "Xe-S,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 111.04 xenon ... thiophene 1.05 curve: 111.04 curve_name: xenon ... thiophene curve_x: 1.05 shortname: 111.04_1.05_xenon--thiophene geometry: NCIA_Rep739x5:111.04_105 reference_value: 0.560 group: NobleGases tags: "Xe-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 111.04 xenon ... thiophene 1.10 curve: 111.04 curve_name: xenon ... thiophene curve_x: 1.10 shortname: 111.04_1.10_xenon--thiophene geometry: NCIA_Rep739x5:111.04_110 reference_value: -0.171 group: NobleGases tags: "Xe-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 111.04 xenon ... thiophene 1.15 curve: 111.04 curve_name: xenon ... thiophene curve_x: 1.15 shortname: 111.04_1.15_xenon--thiophene geometry: NCIA_Rep739x5:111.04_115 reference_value: -0.509 group: NobleGases tags: "Xe-S,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 111.04 xenon ... thiophene 1.25 curve: 111.04 curve_name: xenon ... thiophene curve_x: 1.25 shortname: 111.04_1.25_xenon--thiophene geometry: NCIA_Rep739x5:111.04_125 reference_value: -0.635 group: NobleGases tags: "Xe-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 112.01 xenon ... cyanogen fluoride 1.00 curve: 112.01 curve_name: xenon ... cyanogen fluoride curve_x: 1.00 shortname: 112.01_1.00_xenon--cyanogen_fluoride geometry: NCIA_Rep739x5:112.01_100 reference_value: 1.807 group: NobleGases tags: "Xe-F,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 112.01 xenon ... cyanogen fluoride 1.05 curve: 112.01 curve_name: xenon ... cyanogen fluoride curve_x: 1.05 shortname: 112.01_1.05_xenon--cyanogen_fluoride geometry: NCIA_Rep739x5:112.01_105 reference_value: 0.450 group: NobleGases tags: "Xe-F,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 112.01 xenon ... cyanogen fluoride 1.10 curve: 112.01 curve_name: xenon ... cyanogen fluoride curve_x: 1.10 shortname: 112.01_1.10_xenon--cyanogen_fluoride geometry: NCIA_Rep739x5:112.01_110 reference_value: -0.256 group: NobleGases tags: "Xe-F,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 112.01 xenon ... cyanogen fluoride 1.15 curve: 112.01 curve_name: xenon ... cyanogen fluoride curve_x: 1.15 shortname: 112.01_1.15_xenon--cyanogen_fluoride geometry: NCIA_Rep739x5:112.01_115 reference_value: -0.582 group: NobleGases tags: "Xe-F,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 112.01 xenon ... cyanogen fluoride 1.25 curve: 112.01 curve_name: xenon ... cyanogen fluoride curve_x: 1.25 shortname: 112.01_1.25_xenon--cyanogen_fluoride geometry: NCIA_Rep739x5:112.01_125 reference_value: -0.699 group: NobleGases tags: "Xe-F,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 112.02 xenon ... methylfluoride 1.00 curve: 112.02 curve_name: xenon ... methylfluoride curve_x: 1.00 shortname: 112.02_1.00_xenon--methylfluoride geometry: NCIA_Rep739x5:112.02_100 reference_value: 1.580 group: NobleGases tags: "Xe-F,scaling1.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 112.02 xenon ... methylfluoride 1.05 curve: 112.02 curve_name: xenon ... methylfluoride curve_x: 1.05 shortname: 112.02_1.05_xenon--methylfluoride geometry: NCIA_Rep739x5:112.02_105 reference_value: 0.352 group: NobleGases tags: "Xe-F,scaling1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 112.02 xenon ... methylfluoride 1.10 curve: 112.02 curve_name: xenon ... methylfluoride curve_x: 1.10 shortname: 112.02_1.10_xenon--methylfluoride geometry: NCIA_Rep739x5:112.02_110 reference_value: -0.291 group: NobleGases tags: "Xe-F,scaling1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 112.02 xenon ... methylfluoride 1.15 curve: 112.02 curve_name: xenon ... methylfluoride curve_x: 1.15 shortname: 112.02_1.15_xenon--methylfluoride geometry: NCIA_Rep739x5:112.02_115 reference_value: -0.591 group: NobleGases tags: "Xe-F,scaling1.15,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 112.02 xenon ... methylfluoride 1.25 curve: 112.02 curve_name: xenon ... methylfluoride curve_x: 1.25 shortname: 112.02_1.25_xenon--methylfluoride geometry: NCIA_Rep739x5:112.02_125 reference_value: -0.696 group: NobleGases tags: "Xe-F,scaling1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 113.01 xenon ... cyanogen chloride 1.00 curve: 113.01 curve_name: xenon ... cyanogen chloride curve_x: 1.00 shortname: 113.01_1.00_xenon--cyanogen_chloride geometry: NCIA_Rep739x5:113.01_100 reference_value: 1.944 group: NobleGases tags: "Xe-Cl,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 113.01 xenon ... cyanogen chloride 1.05 curve: 113.01 curve_name: xenon ... cyanogen chloride curve_x: 1.05 shortname: 113.01_1.05_xenon--cyanogen_chloride geometry: NCIA_Rep739x5:113.01_105 reference_value: 0.462 group: NobleGases tags: "Xe-Cl,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 113.01 xenon ... cyanogen chloride 1.10 curve: 113.01 curve_name: xenon ... cyanogen chloride curve_x: 1.10 shortname: 113.01_1.10_xenon--cyanogen_chloride geometry: NCIA_Rep739x5:113.01_110 reference_value: -0.286 group: NobleGases tags: "Xe-Cl,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 113.01 xenon ... cyanogen chloride 1.15 curve: 113.01 curve_name: xenon ... cyanogen chloride curve_x: 1.15 shortname: 113.01_1.15_xenon--cyanogen_chloride geometry: NCIA_Rep739x5:113.01_115 reference_value: -0.617 group: NobleGases tags: "Xe-Cl,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 113.01 xenon ... cyanogen chloride 1.25 curve: 113.01 curve_name: xenon ... cyanogen chloride curve_x: 1.25 shortname: 113.01_1.25_xenon--cyanogen_chloride geometry: NCIA_Rep739x5:113.01_125 reference_value: -0.709 group: NobleGases tags: "Xe-Cl,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 113.02 xenon ... methylchloride 1.00 curve: 113.02 curve_name: xenon ... methylchloride curve_x: 1.00 shortname: 113.02_1.00_xenon--methylchloride geometry: NCIA_Rep739x5:113.02_100 reference_value: 1.819 group: NobleGases tags: "Xe-Cl,scaling1.00,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 113.02 xenon ... methylchloride 1.05 curve: 113.02 curve_name: xenon ... methylchloride curve_x: 1.05 shortname: 113.02_1.05_xenon--methylchloride geometry: NCIA_Rep739x5:113.02_105 reference_value: 0.343 group: NobleGases tags: "Xe-Cl,scaling1.05,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 113.02 xenon ... methylchloride 1.10 curve: 113.02 curve_name: xenon ... methylchloride curve_x: 1.10 shortname: 113.02_1.10_xenon--methylchloride geometry: NCIA_Rep739x5:113.02_110 reference_value: -0.399 group: NobleGases tags: "Xe-Cl,scaling1.10,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 113.02 xenon ... methylchloride 1.15 curve: 113.02 curve_name: xenon ... methylchloride curve_x: 1.15 shortname: 113.02_1.15_xenon--methylchloride geometry: NCIA_Rep739x5:113.02_115 reference_value: -0.724 group: NobleGases tags: "Xe-Cl,scaling1.15,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 113.02 xenon ... methylchloride 1.25 curve: 113.02 curve_name: xenon ... methylchloride curve_x: 1.25 shortname: 113.02_1.25_xenon--methylchloride geometry: NCIA_Rep739x5:113.02_125 reference_value: -0.799 group: NobleGases tags: "Xe-Cl,scaling1.25,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 114.01 xenon ... cyanogen bromide 1.00 curve: 114.01 curve_name: xenon ... cyanogen bromide curve_x: 1.00 shortname: 114.01_1.00_xenon--cyanogen_bromide geometry: NCIA_Rep739x5:114.01_100 reference_value: 1.761 group: NobleGases tags: "Xe-Br,scaling1.00,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 114.01 xenon ... cyanogen bromide 1.05 curve: 114.01 curve_name: xenon ... cyanogen bromide curve_x: 1.05 shortname: 114.01_1.05_xenon--cyanogen_bromide geometry: NCIA_Rep739x5:114.01_105 reference_value: 0.350 group: NobleGases tags: "Xe-Br,scaling1.05,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 114.01 xenon ... cyanogen bromide 1.10 curve: 114.01 curve_name: xenon ... cyanogen bromide curve_x: 1.10 shortname: 114.01_1.10_xenon--cyanogen_bromide geometry: NCIA_Rep739x5:114.01_110 reference_value: -0.350 group: NobleGases tags: "Xe-Br,scaling1.10,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 114.01 xenon ... cyanogen bromide 1.15 curve: 114.01 curve_name: xenon ... cyanogen bromide curve_x: 1.15 shortname: 114.01_1.15_xenon--cyanogen_bromide geometry: NCIA_Rep739x5:114.01_115 reference_value: -0.649 group: NobleGases tags: "Xe-Br,scaling1.15,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 114.01 xenon ... cyanogen bromide 1.25 curve: 114.01 curve_name: xenon ... cyanogen bromide curve_x: 1.25 shortname: 114.01_1.25_xenon--cyanogen_bromide geometry: NCIA_Rep739x5:114.01_125 reference_value: -0.710 group: NobleGases tags: "Xe-Br,scaling1.25,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 114.02 xenon ... methylbromide 1.00 curve: 114.02 curve_name: xenon ... methylbromide curve_x: 1.00 shortname: 114.02_1.00_xenon--methylbromide geometry: NCIA_Rep739x5:114.02_100 reference_value: 1.628 group: NobleGases tags: "Xe-Br,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 114.02 xenon ... methylbromide 1.05 curve: 114.02 curve_name: xenon ... methylbromide curve_x: 1.05 shortname: 114.02_1.05_xenon--methylbromide geometry: NCIA_Rep739x5:114.02_105 reference_value: 0.240 group: NobleGases tags: "Xe-Br,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 114.02 xenon ... methylbromide 1.10 curve: 114.02 curve_name: xenon ... methylbromide curve_x: 1.10 shortname: 114.02_1.10_xenon--methylbromide geometry: NCIA_Rep739x5:114.02_110 reference_value: -0.447 group: NobleGases tags: "Xe-Br,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 114.02 xenon ... methylbromide 1.15 curve: 114.02 curve_name: xenon ... methylbromide curve_x: 1.15 shortname: 114.02_1.15_xenon--methylbromide geometry: NCIA_Rep739x5:114.02_115 reference_value: -0.737 group: NobleGases tags: "Xe-Br,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 114.02 xenon ... methylbromide 1.25 curve: 114.02 curve_name: xenon ... methylbromide curve_x: 1.25 shortname: 114.02_1.25_xenon--methylbromide geometry: NCIA_Rep739x5:114.02_125 reference_value: -0.782 group: NobleGases tags: "Xe-Br,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 115.01 xenon ... cyanogen iodide 1.00 curve: 115.01 curve_name: xenon ... cyanogen iodide curve_x: 1.00 shortname: 115.01_1.00_xenon--cyanogen_iodide geometry: NCIA_Rep739x5:115.01_100 reference_value: 1.937 group: NobleGases tags: "Xe-I,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 115.01 xenon ... cyanogen iodide 1.05 curve: 115.01 curve_name: xenon ... cyanogen iodide curve_x: 1.05 shortname: 115.01_1.05_xenon--cyanogen_iodide geometry: NCIA_Rep739x5:115.01_105 reference_value: 0.429 group: NobleGases tags: "Xe-I,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 115.01 xenon ... cyanogen iodide 1.10 curve: 115.01 curve_name: xenon ... cyanogen iodide curve_x: 1.10 shortname: 115.01_1.10_xenon--cyanogen_iodide geometry: NCIA_Rep739x5:115.01_110 reference_value: -0.323 group: NobleGases tags: "Xe-I,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 115.01 xenon ... cyanogen iodide 1.15 curve: 115.01 curve_name: xenon ... cyanogen iodide curve_x: 1.15 shortname: 115.01_1.15_xenon--cyanogen_iodide geometry: NCIA_Rep739x5:115.01_115 reference_value: -0.648 group: NobleGases tags: "Xe-I,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 115.01 xenon ... cyanogen iodide 1.25 curve: 115.01 curve_name: xenon ... cyanogen iodide curve_x: 1.25 shortname: 115.01_1.25_xenon--cyanogen_iodide geometry: NCIA_Rep739x5:115.01_125 reference_value: -0.724 group: NobleGases tags: "Xe-I,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 115.02 xenon ... methyliodide 1.00 curve: 115.02 curve_name: xenon ... methyliodide curve_x: 1.00 shortname: 115.02_1.00_xenon--methyliodide geometry: NCIA_Rep739x5:115.02_100 reference_value: 1.788 group: NobleGases tags: "Xe-I,scaling1.00,cluster020,cluster050,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 115.02 xenon ... methyliodide 1.05 curve: 115.02 curve_name: xenon ... methyliodide curve_x: 1.05 shortname: 115.02_1.05_xenon--methyliodide geometry: NCIA_Rep739x5:115.02_105 reference_value: 0.334 group: NobleGases tags: "Xe-I,scaling1.05,cluster020,cluster050,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 115.02 xenon ... methyliodide 1.10 curve: 115.02 curve_name: xenon ... methyliodide curve_x: 1.10 shortname: 115.02_1.10_xenon--methyliodide geometry: NCIA_Rep739x5:115.02_110 reference_value: -0.390 group: NobleGases tags: "Xe-I,scaling1.10,cluster020,cluster050,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 115.02 xenon ... methyliodide 1.15 curve: 115.02 curve_name: xenon ... methyliodide curve_x: 1.15 shortname: 115.02_1.15_xenon--methyliodide geometry: NCIA_Rep739x5:115.02_115 reference_value: -0.701 group: NobleGases tags: "Xe-I,scaling1.15,cluster020,cluster050,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 115.02 xenon ... methyliodide 1.25 curve: 115.02 curve_name: xenon ... methyliodide curve_x: 1.25 shortname: 115.02_1.25_xenon--methyliodide geometry: NCIA_Rep739x5:115.02_125 reference_value: -0.763 group: NobleGases tags: "Xe-I,scaling1.25,cluster020,cluster050,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 116.01 xenon ... helium 1.00 curve: 116.01 curve_name: xenon ... helium curve_x: 1.00 shortname: 116.01_1.00_xenon--helium geometry: NCIA_Rep739x5:116.01_100 reference_value: 2.047 group: NobleGases tags: "Xe-He,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 116.01 xenon ... helium 1.05 curve: 116.01 curve_name: xenon ... helium curve_x: 1.05 shortname: 116.01_1.05_xenon--helium geometry: NCIA_Rep739x5:116.01_105 reference_value: 1.143 group: NobleGases tags: "Xe-He,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 116.01 xenon ... helium 1.10 curve: 116.01 curve_name: xenon ... helium curve_x: 1.10 shortname: 116.01_1.10_xenon--helium geometry: NCIA_Rep739x5:116.01_110 reference_value: 0.606 group: NobleGases tags: "Xe-He,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 116.01 xenon ... helium 1.15 curve: 116.01 curve_name: xenon ... helium curve_x: 1.15 shortname: 116.01_1.15_xenon--helium geometry: NCIA_Rep739x5:116.01_115 reference_value: 0.293 group: NobleGases tags: "Xe-He,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 116.01 xenon ... helium 1.25 curve: 116.01 curve_name: xenon ... helium curve_x: 1.25 shortname: 116.01_1.25_xenon--helium geometry: NCIA_Rep739x5:116.01_125 reference_value: 0.020 group: NobleGases tags: "Xe-He,scaling1.25,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 117.01 xenon ... neon 1.00 curve: 117.01 curve_name: xenon ... neon curve_x: 1.00 shortname: 117.01_1.00_xenon--neon geometry: NCIA_Rep739x5:117.01_100 reference_value: 2.055 group: NobleGases tags: "Xe-Ne,scaling1.00,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 117.01 xenon ... neon 1.05 curve: 117.01 curve_name: xenon ... neon curve_x: 1.05 shortname: 117.01_1.05_xenon--neon geometry: NCIA_Rep739x5:117.01_105 reference_value: 1.000 group: NobleGases tags: "Xe-Ne,scaling1.05,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 117.01 xenon ... neon 1.10 curve: 117.01 curve_name: xenon ... neon curve_x: 1.10 shortname: 117.01_1.10_xenon--neon geometry: NCIA_Rep739x5:117.01_110 reference_value: 0.417 group: NobleGases tags: "Xe-Ne,scaling1.10,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 117.01 xenon ... neon 1.15 curve: 117.01 curve_name: xenon ... neon curve_x: 1.15 shortname: 117.01_1.15_xenon--neon geometry: NCIA_Rep739x5:117.01_115 reference_value: 0.108 group: NobleGases tags: "Xe-Ne,scaling1.15,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 117.01 xenon ... neon 1.25 curve: 117.01 curve_name: xenon ... neon curve_x: 1.25 shortname: 117.01_1.25_xenon--neon geometry: NCIA_Rep739x5:117.01_125 reference_value: -0.116 group: NobleGases tags: "Xe-Ne,scaling1.25,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 118.01 xenon ... argon 1.00 curve: 118.01 curve_name: xenon ... argon curve_x: 1.00 shortname: 118.01_1.00_xenon--argon geometry: NCIA_Rep739x5:118.01_100 reference_value: 1.817 group: NobleGases tags: "Xe-Ar,scaling1.00,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 118.01 xenon ... argon 1.05 curve: 118.01 curve_name: xenon ... argon curve_x: 1.05 shortname: 118.01_1.05_xenon--argon geometry: NCIA_Rep739x5:118.01_105 reference_value: 0.625 group: NobleGases tags: "Xe-Ar,scaling1.05,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 118.01 xenon ... argon 1.10 curve: 118.01 curve_name: xenon ... argon curve_x: 1.10 shortname: 118.01_1.10_xenon--argon geometry: NCIA_Rep739x5:118.01_110 reference_value: 0.017 group: NobleGases tags: "Xe-Ar,scaling1.10,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 118.01 xenon ... argon 1.15 curve: 118.01 curve_name: xenon ... argon curve_x: 1.15 shortname: 118.01_1.15_xenon--argon geometry: NCIA_Rep739x5:118.01_115 reference_value: -0.263 group: NobleGases tags: "Xe-Ar,scaling1.15,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 118.01 xenon ... argon 1.25 curve: 118.01 curve_name: xenon ... argon curve_x: 1.25 shortname: 118.01_1.25_xenon--argon geometry: NCIA_Rep739x5:118.01_125 reference_value: -0.381 group: NobleGases tags: "Xe-Ar,scaling1.25,cluster020,cluster050,cluster100,cluster200,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 119.01 xenon ... krypton 1.00 curve: 119.01 curve_name: xenon ... krypton curve_x: 1.00 shortname: 119.01_1.00_xenon--krypton geometry: NCIA_Rep739x5:119.01_100 reference_value: 1.558 group: NobleGases tags: "Xe-Kr,scaling1.00" - !ruby/object:ProtocolDataset::DataSetItem name: 119.01 xenon ... krypton 1.05 curve: 119.01 curve_name: xenon ... krypton curve_x: 1.05 shortname: 119.01_1.05_xenon--krypton geometry: NCIA_Rep739x5:119.01_105 reference_value: 0.406 group: NobleGases tags: "Xe-Kr,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 119.01 xenon ... krypton 1.10 curve: 119.01 curve_name: xenon ... krypton curve_x: 1.10 shortname: 119.01_1.10_xenon--krypton geometry: NCIA_Rep739x5:119.01_110 reference_value: -0.160 group: NobleGases tags: "Xe-Kr,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 119.01 xenon ... krypton 1.15 curve: 119.01 curve_name: xenon ... krypton curve_x: 1.15 shortname: 119.01_1.15_xenon--krypton geometry: NCIA_Rep739x5:119.01_115 reference_value: -0.403 group: NobleGases tags: "Xe-Kr,scaling1.15" - !ruby/object:ProtocolDataset::DataSetItem name: 119.01 xenon ... krypton 1.25 curve: 119.01 curve_name: xenon ... krypton curve_x: 1.25 shortname: 119.01_1.25_xenon--krypton geometry: NCIA_Rep739x5:119.01_125 reference_value: -0.465 group: NobleGases tags: "Xe-Kr,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 120.01 xenon ... xenon 1.00 curve: 120.01 curve_name: xenon ... xenon curve_x: 1.00 shortname: 120.01_1.00_xenon--xenon geometry: NCIA_Rep739x5:120.01_100 reference_value: 1.605 group: NobleGases tags: "Xe-Xe,scaling1.00,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 120.01 xenon ... xenon 1.05 curve: 120.01 curve_name: xenon ... xenon curve_x: 1.05 shortname: 120.01_1.05_xenon--xenon geometry: NCIA_Rep739x5:120.01_105 reference_value: 0.346 group: NobleGases tags: "Xe-Xe,scaling1.05,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 120.01 xenon ... xenon 1.10 curve: 120.01 curve_name: xenon ... xenon curve_x: 1.10 shortname: 120.01_1.10_xenon--xenon geometry: NCIA_Rep739x5:120.01_110 reference_value: -0.262 group: NobleGases tags: "Xe-Xe,scaling1.10,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 120.01 xenon ... xenon 1.15 curve: 120.01 curve_name: xenon ... xenon curve_x: 1.15 shortname: 120.01_1.15_xenon--xenon geometry: NCIA_Rep739x5:120.01_115 reference_value: -0.514 group: NobleGases tags: "Xe-Xe,scaling1.15,cluster400" - !ruby/object:ProtocolDataset::DataSetItem name: 120.01 xenon ... xenon 1.25 curve: 120.01 curve_name: xenon ... xenon curve_x: 1.25 shortname: 120.01_1.25_xenon--xenon geometry: NCIA_Rep739x5:120.01_125 reference_value: -0.558 group: NobleGases tags: "Xe-Xe,scaling1.25,cluster400" #=============================================================================== # Plots #=============================================================================== plots: - !ruby/object:ProtocolDataset::DataSetPlot name: "001.01 borane(H) ... borane(H)" filename: 001.01_1.00_borane_H--borane_H first: 0 last: 4 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "001.02 dihydrogen ... borane(H)" filename: 001.02_1.00_dihydrogen--borane_H first: 5 last: 9 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "001.03 dihydrogen ... dihydrogen" filename: 001.03_1.00_dihydrogen--dihydrogen first: 10 last: 14 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "001.04 ethyne(H) ... borane(H)" filename: 001.04_1.00_ethyne_H--borane_H first: 15 last: 19 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "001.05 ethyne(H) ... dihydrogen" filename: 001.05_1.00_ethyne_H--dihydrogen first: 20 last: 24 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "001.06 ethyne(H) ... ethyne(H)" filename: 001.06_1.00_ethyne_H--ethyne_H first: 25 last: 29 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "001.07 hydrogen fluoride ... borane(H)" filename: 001.07_1.00_hydrogen_fluoride--borane_H first: 30 last: 34 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "001.08 hydrogen fluoride ... dihydrogen" filename: 001.08_1.00_hydrogen_fluoride--dihydrogen first: 35 last: 39 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "001.09 hydrogen fluoride ... ethyne(H)" filename: 001.09_1.00_hydrogen_fluoride--ethyne_H first: 40 last: 44 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "001.10 hydrogen fluoride ... hydrogen fluoride" filename: 001.10_1.00_hydrogen_fluoride--hydrogen_fluoride first: 45 last: 49 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "001.11 methane(H) ... borane(H)" filename: 001.11_1.00_methane_H--borane_H first: 50 last: 54 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "001.12 methane(H) ... dihydrogen" filename: 001.12_1.00_methane_H--dihydrogen first: 55 last: 59 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "001.13 methane(H) ... ethyne(H)" filename: 001.13_1.00_methane_H--ethyne_H first: 60 last: 64 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "001.14 methane(H) ... hydrogen fluoride" filename: 001.14_1.00_methane_H--hydrogen_fluoride first: 65 last: 69 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "001.15 methane(H) ... methane(H)" filename: 001.15_1.00_methane_H--methane_H first: 70 last: 74 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "002.01 borane(H) ... benzene" filename: 002.01_1.00_borane_H--benzene first: 75 last: 79 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "002.02 dihydrogen ... benzene" filename: 002.02_1.00_dihydrogen--benzene first: 80 last: 84 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "002.03 ethene ... borane(H)" filename: 002.03_1.00_ethene--borane_H first: 85 last: 89 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "002.04 ethene ... dihydrogen" filename: 002.04_1.00_ethene--dihydrogen first: 90 last: 94 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "002.05 ethyne(C) ... borane(H)" filename: 002.05_1.00_ethyne_C--borane_H first: 95 last: 99 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "002.06 ethyne(C) ... dihydrogen" filename: 002.06_1.00_ethyne_C--dihydrogen first: 100 last: 104 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "002.07 ethyne(H) ... benzene" filename: 002.07_1.00_ethyne_H--benzene first: 105 last: 109 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "002.08 ethyne(H) ... ethene" filename: 002.08_1.00_ethyne_H--ethene first: 110 last: 114 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "002.09 ethyne(H) ... ethyne(C)" filename: 002.09_1.00_ethyne_H--ethyne_C first: 115 last: 119 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "002.10 hydrogen fluoride ... benzene" filename: 002.10_1.00_hydrogen_fluoride--benzene first: 120 last: 124 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "002.11 hydrogen fluoride ... ethene" filename: 002.11_1.00_hydrogen_fluoride--ethene first: 125 last: 129 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "002.12 hydrogen fluoride ... ethyne(C)" filename: 002.12_1.00_hydrogen_fluoride--ethyne_C first: 130 last: 134 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "002.13 methane(C) ... borane(H)" filename: 002.13_1.00_methane_C--borane_H first: 135 last: 139 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "002.14 methane(C) ... dihydrogen" filename: 002.14_1.00_methane_C--dihydrogen first: 140 last: 144 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "002.15 methane(C) ... ethyne(H)" filename: 002.15_1.00_methane_C--ethyne_H first: 145 last: 149 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "002.16 methane(C) ... hydrogen fluoride" filename: 002.16_1.00_methane_C--hydrogen_fluoride first: 150 last: 154 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "002.17 methane(H) ... benzene" filename: 002.17_1.00_methane_H--benzene first: 155 last: 159 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "002.18 methane(H) ... ethene" filename: 002.18_1.00_methane_H--ethene first: 160 last: 164 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "002.19 methane(H) ... ethyne(C)" filename: 002.19_1.00_methane_H--ethyne_C first: 165 last: 169 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "002.20 methane(H) ... methane(C)" filename: 002.20_1.00_methane_H--methane_C first: 170 last: 174 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "003.01 benzene ... benzene" filename: 003.01_1.00_benzene--benzene first: 175 last: 179 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "003.02 ethene ... benzene" filename: 003.02_1.00_ethene--benzene first: 180 last: 184 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "003.03 ethene ... ethene" filename: 003.03_1.00_ethene--ethene first: 185 last: 189 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "003.04 ethyne(C) ... benzene" filename: 003.04_1.00_ethyne_C--benzene first: 190 last: 194 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "003.05 ethyne(C) ... ethene" filename: 003.05_1.00_ethyne_C--ethene first: 195 last: 199 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "003.06 ethyne(C) ... ethyne(C)" filename: 003.06_1.00_ethyne_C--ethyne_C first: 200 last: 204 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "003.07 methane(C) ... benzene" filename: 003.07_1.00_methane_C--benzene first: 205 last: 209 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "003.08 methane(C) ... ethene" filename: 003.08_1.00_methane_C--ethene first: 210 last: 214 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "003.09 methane(C) ... ethyne(C)" filename: 003.09_1.00_methane_C--ethyne_C first: 215 last: 219 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "003.10 methane(C) ... methane(C)" filename: 003.10_1.00_methane_C--methane_C first: 220 last: 224 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "004.01 borane(H) ... ammonia" filename: 004.01_1.00_borane_H--ammonia first: 225 last: 229 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "004.02 dihydrogen ... ammonia" filename: 004.02_1.00_dihydrogen--ammonia first: 230 last: 234 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "004.03 ethyne(H) ... ammonia" filename: 004.03_1.00_ethyne_H--ammonia first: 235 last: 239 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "004.04 hydrogen cyanide ... borane(H)" filename: 004.04_1.00_hydrogen_cyanide--borane_H first: 240 last: 244 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "004.05 hydrogen cyanide ... dihydrogen" filename: 004.05_1.00_hydrogen_cyanide--dihydrogen first: 245 last: 249 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "004.06 hydrogen cyanide ... ethyne(H)" filename: 004.06_1.00_hydrogen_cyanide--ethyne_H first: 250 last: 254 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "004.07 hydrogen fluoride ... ammonia" filename: 004.07_1.00_hydrogen_fluoride--ammonia first: 255 last: 259 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "004.08 hydrogen fluoride ... hydrogen cyanide" filename: 004.08_1.00_hydrogen_fluoride--hydrogen_cyanide first: 260 last: 264 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "004.09 methane(H) ... ammonia" filename: 004.09_1.00_methane_H--ammonia first: 265 last: 269 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "004.10 methane(H) ... hydrogen cyanide" filename: 004.10_1.00_methane_H--hydrogen_cyanide first: 270 last: 274 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "004.11 methylamine ... borane(H)" filename: 004.11_1.00_methylamine--borane_H first: 275 last: 279 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "004.12 methylamine ... dihydrogen" filename: 004.12_1.00_methylamine--dihydrogen first: 280 last: 284 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "004.13 methylamine ... ethyne(H)" filename: 004.13_1.00_methylamine--ethyne_H first: 285 last: 289 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "004.14 methylamine ... hydrogen fluoride" filename: 004.14_1.00_methylamine--hydrogen_fluoride first: 290 last: 294 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "004.15 methylamine ... methane(H)" filename: 004.15_1.00_methylamine--methane_H first: 295 last: 299 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "004.16 nitromethane ... borane(H)" filename: 004.16_1.00_nitromethane--borane_H first: 300 last: 304 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "004.17 nitromethane ... dihydrogen" filename: 004.17_1.00_nitromethane--dihydrogen first: 305 last: 309 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "004.18 nitromethane ... ethyne(H)" filename: 004.18_1.00_nitromethane--ethyne_H first: 310 last: 314 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "004.19 nitromethane ... hydrogen fluoride" filename: 004.19_1.00_nitromethane--hydrogen_fluoride first: 315 last: 319 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "004.20 nitromethane ... methane(H)" filename: 004.20_1.00_nitromethane--methane_H first: 320 last: 324 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "004.21 pyridine ... borane(H)" filename: 004.21_1.00_pyridine--borane_H first: 325 last: 329 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "004.22 pyridine ... dihydrogen" filename: 004.22_1.00_pyridine--dihydrogen first: 330 last: 334 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "004.23 pyridine ... ethyne(H)" filename: 004.23_1.00_pyridine--ethyne_H first: 335 last: 339 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "004.24 pyridine ... hydrogen fluoride" filename: 004.24_1.00_pyridine--hydrogen_fluoride first: 340 last: 344 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "004.25 pyridine ... methane(H)" filename: 004.25_1.00_pyridine--methane_H first: 345 last: 349 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "005.01 benzene ... ammonia" filename: 005.01_1.00_benzene--ammonia first: 350 last: 354 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "005.02 ethene ... ammonia" filename: 005.02_1.00_ethene--ammonia first: 355 last: 359 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "005.03 ethyne(C) ... ammonia" filename: 005.03_1.00_ethyne_C--ammonia first: 360 last: 364 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "005.04 hydrogen cyanide ... benzene" filename: 005.04_1.00_hydrogen_cyanide--benzene first: 365 last: 369 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "005.05 hydrogen cyanide ... ethene" filename: 005.05_1.00_hydrogen_cyanide--ethene first: 370 last: 374 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "005.06 hydrogen cyanide ... ethyne(C)" filename: 005.06_1.00_hydrogen_cyanide--ethyne_C first: 375 last: 379 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "005.07 methane(C) ... ammonia" filename: 005.07_1.00_methane_C--ammonia first: 380 last: 384 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "005.08 methane(C) ... hydrogen cyanide" filename: 005.08_1.00_methane_C--hydrogen_cyanide first: 385 last: 389 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "005.09 methylamine ... benzene" filename: 005.09_1.00_methylamine--benzene first: 390 last: 394 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "005.10 methylamine ... ethene" filename: 005.10_1.00_methylamine--ethene first: 395 last: 399 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "005.11 methylamine ... ethyne(C)" filename: 005.11_1.00_methylamine--ethyne_C first: 400 last: 404 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "005.12 methylamine ... methane(C)" filename: 005.12_1.00_methylamine--methane_C first: 405 last: 409 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "005.13 nitromethane ... benzene" filename: 005.13_1.00_nitromethane--benzene first: 410 last: 414 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "005.14 nitromethane ... ethene" filename: 005.14_1.00_nitromethane--ethene first: 415 last: 419 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "005.15 nitromethane ... ethyne(C)" filename: 005.15_1.00_nitromethane--ethyne_C first: 420 last: 424 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "005.16 nitromethane ... methane(C)" filename: 005.16_1.00_nitromethane--methane_C first: 425 last: 429 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "005.17 pyridine ... benzene" filename: 005.17_1.00_pyridine--benzene first: 430 last: 434 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "005.18 pyridine ... ethene" filename: 005.18_1.00_pyridine--ethene first: 435 last: 439 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "005.19 pyridine ... ethyne(C)" filename: 005.19_1.00_pyridine--ethyne_C first: 440 last: 444 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "005.20 pyridine ... methane(C)" filename: 005.20_1.00_pyridine--methane_C first: 445 last: 449 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "006.01 ammonia ... ammonia" filename: 006.01_1.00_ammonia--ammonia first: 450 last: 454 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "006.02 hydrogen cyanide ... ammonia" filename: 006.02_1.00_hydrogen_cyanide--ammonia first: 455 last: 459 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "006.03 hydrogen cyanide ... hydrogen cyanide" filename: 006.03_1.00_hydrogen_cyanide--hydrogen_cyanide first: 460 last: 464 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "006.04 methylamine ... ammonia" filename: 006.04_1.00_methylamine--ammonia first: 465 last: 469 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "006.05 methylamine ... hydrogen cyanide" filename: 006.05_1.00_methylamine--hydrogen_cyanide first: 470 last: 474 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "006.06 methylamine ... methylamine" filename: 006.06_1.00_methylamine--methylamine first: 475 last: 479 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "006.07 nitromethane ... ammonia" filename: 006.07_1.00_nitromethane--ammonia first: 480 last: 484 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "006.08 nitromethane ... hydrogen cyanide" filename: 006.08_1.00_nitromethane--hydrogen_cyanide first: 485 last: 489 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "006.09 nitromethane ... methylamine" filename: 006.09_1.00_nitromethane--methylamine first: 490 last: 494 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "006.10 pyridine ... ammonia" filename: 006.10_1.00_pyridine--ammonia first: 495 last: 499 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "006.11 pyridine ... hydrogen cyanide" filename: 006.11_1.00_pyridine--hydrogen_cyanide first: 500 last: 504 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "006.12 pyridine ... methylamine" filename: 006.12_1.00_pyridine--methylamine first: 505 last: 509 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "006.13 pyridine ... nitromethane" filename: 006.13_1.00_pyridine--nitromethane first: 510 last: 514 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "006.14 pyridine ... pyridine" filename: 006.14_1.00_pyridine--pyridine first: 515 last: 519 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "007.01 borane(H) ... acetone" filename: 007.01_1.00_borane_H--acetone first: 520 last: 524 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "007.02 dihydrogen ... acetone" filename: 007.02_1.00_dihydrogen--acetone first: 525 last: 529 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "007.03 ethyne(H) ... acetone" filename: 007.03_1.00_ethyne_H--acetone first: 530 last: 534 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "007.04 furan ... borane(H)" filename: 007.04_1.00_furan--borane_H first: 535 last: 539 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "007.05 furan ... dihydrogen" filename: 007.05_1.00_furan--dihydrogen first: 540 last: 544 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "007.06 furan ... ethyne(H)" filename: 007.06_1.00_furan--ethyne_H first: 545 last: 549 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "007.07 hydrogen fluoride ... acetone" filename: 007.07_1.00_hydrogen_fluoride--acetone first: 550 last: 554 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "007.08 hydrogen fluoride ... furan" filename: 007.08_1.00_hydrogen_fluoride--furan first: 555 last: 559 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "007.09 methane(H) ... acetone" filename: 007.09_1.00_methane_H--acetone first: 560 last: 564 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "007.10 methane(H) ... furan" filename: 007.10_1.00_methane_H--furan first: 565 last: 569 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "007.11 methanol ... borane(H)" filename: 007.11_1.00_methanol--borane_H first: 570 last: 574 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "007.12 methanol ... dihydrogen" filename: 007.12_1.00_methanol--dihydrogen first: 575 last: 579 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "007.13 methanol ... ethyne(H)" filename: 007.13_1.00_methanol--ethyne_H first: 580 last: 584 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "007.14 methanol ... hydrogen fluoride" filename: 007.14_1.00_methanol--hydrogen_fluoride first: 585 last: 589 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "007.15 methanol ... methane(H)" filename: 007.15_1.00_methanol--methane_H first: 590 last: 594 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "007.16 water ... borane(H)" filename: 007.16_1.00_water--borane_H first: 595 last: 599 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "007.17 water ... dihydrogen" filename: 007.17_1.00_water--dihydrogen first: 600 last: 604 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "007.18 water ... ethyne(H)" filename: 007.18_1.00_water--ethyne_H first: 605 last: 609 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "007.19 water ... hydrogen fluoride" filename: 007.19_1.00_water--hydrogen_fluoride first: 610 last: 614 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "007.20 water ... methane(H)" filename: 007.20_1.00_water--methane_H first: 615 last: 619 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "008.01 benzene ... acetone" filename: 008.01_1.00_benzene--acetone first: 620 last: 624 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "008.02 ethene ... acetone" filename: 008.02_1.00_ethene--acetone first: 625 last: 629 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "008.03 ethyne(C) ... acetone" filename: 008.03_1.00_ethyne_C--acetone first: 630 last: 634 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "008.04 furan ... benzene" filename: 008.04_1.00_furan--benzene first: 635 last: 639 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "008.05 furan ... ethene" filename: 008.05_1.00_furan--ethene first: 640 last: 644 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "008.06 furan ... ethyne(C)" filename: 008.06_1.00_furan--ethyne_C first: 645 last: 649 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "008.07 methane(C) ... acetone" filename: 008.07_1.00_methane_C--acetone first: 650 last: 654 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "008.08 methane(C) ... furan" filename: 008.08_1.00_methane_C--furan first: 655 last: 659 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "008.09 methanol ... benzene" filename: 008.09_1.00_methanol--benzene first: 660 last: 664 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "008.10 methanol ... ethene" filename: 008.10_1.00_methanol--ethene first: 665 last: 669 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "008.11 methanol ... ethyne(C)" filename: 008.11_1.00_methanol--ethyne_C first: 670 last: 674 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "008.12 methanol ... methane(C)" filename: 008.12_1.00_methanol--methane_C first: 675 last: 679 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "008.13 water ... benzene" filename: 008.13_1.00_water--benzene first: 680 last: 684 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "008.14 water ... ethene" filename: 008.14_1.00_water--ethene first: 685 last: 689 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "008.15 water ... ethyne(C)" filename: 008.15_1.00_water--ethyne_C first: 690 last: 694 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "008.16 water ... methane(C)" filename: 008.16_1.00_water--methane_C first: 695 last: 699 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "009.01 ammonia ... acetone" filename: 009.01_1.00_ammonia--acetone first: 700 last: 704 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "009.02 furan ... ammonia" filename: 009.02_1.00_furan--ammonia first: 705 last: 709 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "009.03 hydrogen cyanide ... acetone" filename: 009.03_1.00_hydrogen_cyanide--acetone first: 710 last: 714 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "009.04 hydrogen cyanide ... furan" filename: 009.04_1.00_hydrogen_cyanide--furan first: 715 last: 719 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "009.05 methanol ... ammonia" filename: 009.05_1.00_methanol--ammonia first: 720 last: 724 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "009.06 methanol ... hydrogen cyanide" filename: 009.06_1.00_methanol--hydrogen_cyanide first: 725 last: 729 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "009.07 methylamine ... acetone" filename: 009.07_1.00_methylamine--acetone first: 730 last: 734 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "009.08 methylamine ... furan" filename: 009.08_1.00_methylamine--furan first: 735 last: 739 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "009.09 methylamine ... methanol" filename: 009.09_1.00_methylamine--methanol first: 740 last: 744 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "009.10 nitromethane ... acetone" filename: 009.10_1.00_nitromethane--acetone first: 745 last: 749 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "009.11 nitromethane ... furan" filename: 009.11_1.00_nitromethane--furan first: 750 last: 754 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "009.12 nitromethane ... methanol" filename: 009.12_1.00_nitromethane--methanol first: 755 last: 759 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "009.13 pyridine ... acetone" filename: 009.13_1.00_pyridine--acetone first: 760 last: 764 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "009.14 pyridine ... furan" filename: 009.14_1.00_pyridine--furan first: 765 last: 769 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "009.15 pyridine ... methanol" filename: 009.15_1.00_pyridine--methanol first: 770 last: 774 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "009.16 water ... ammonia" filename: 009.16_1.00_water--ammonia first: 775 last: 779 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "009.17 water ... hydrogen cyanide" filename: 009.17_1.00_water--hydrogen_cyanide first: 780 last: 784 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "009.18 water ... methylamine" filename: 009.18_1.00_water--methylamine first: 785 last: 789 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "009.19 water ... nitromethane" filename: 009.19_1.00_water--nitromethane first: 790 last: 794 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "009.20 water ... pyridine" filename: 009.20_1.00_water--pyridine first: 795 last: 799 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "010.01 acetone ... acetone" filename: 010.01_1.00_acetone--acetone first: 800 last: 804 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "010.02 furan ... acetone" filename: 010.02_1.00_furan--acetone first: 805 last: 809 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "010.03 furan ... furan" filename: 010.03_1.00_furan--furan first: 810 last: 814 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "010.04 methanol ... acetone" filename: 010.04_1.00_methanol--acetone first: 815 last: 819 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "010.05 methanol ... furan" filename: 010.05_1.00_methanol--furan first: 820 last: 824 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "010.06 methanol ... methanol" filename: 010.06_1.00_methanol--methanol first: 825 last: 829 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "010.07 water ... acetone" filename: 010.07_1.00_water--acetone first: 830 last: 834 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "010.08 water ... furan" filename: 010.08_1.00_water--furan first: 835 last: 839 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "010.09 water ... methanol" filename: 010.09_1.00_water--methanol first: 840 last: 844 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "010.10 water ... water" filename: 010.10_1.00_water--water first: 845 last: 849 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "011.01 borane(H) ... CH3PCH2" filename: 011.01_1.00_borane_H--CH3PCH2 first: 850 last: 854 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "011.02 dihydrogen ... CH3PCH2" filename: 011.02_1.00_dihydrogen--CH3PCH2 first: 855 last: 859 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "011.03 ethyne(H) ... CH3PCH2" filename: 011.03_1.00_ethyne_H--CH3PCH2 first: 860 last: 864 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "011.04 hydrogen fluoride ... CH3PCH2" filename: 011.04_1.00_hydrogen_fluoride--CH3PCH2 first: 865 last: 869 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "011.05 methane(H) ... CH3PCH2" filename: 011.05_1.00_methane_H--CH3PCH2 first: 870 last: 874 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "011.06 phosphine ... borane(H)" filename: 011.06_1.00_phosphine--borane_H first: 875 last: 879 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "011.07 phosphine ... dihydrogen" filename: 011.07_1.00_phosphine--dihydrogen first: 880 last: 884 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "011.08 phosphine ... ethyne(H)" filename: 011.08_1.00_phosphine--ethyne_H first: 885 last: 889 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "011.09 phosphine ... hydrogen fluoride" filename: 011.09_1.00_phosphine--hydrogen_fluoride first: 890 last: 894 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "011.10 phosphine ... methane(H)" filename: 011.10_1.00_phosphine--methane_H first: 895 last: 899 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "011.11 trimethylphosphine ... borane(H)" filename: 011.11_1.00_trimethylphosphine--borane_H first: 900 last: 904 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "011.12 trimethylphosphine ... dihydrogen" filename: 011.12_1.00_trimethylphosphine--dihydrogen first: 905 last: 909 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "011.13 trimethylphosphine ... ethyne(H)" filename: 011.13_1.00_trimethylphosphine--ethyne_H first: 910 last: 914 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "011.14 trimethylphosphine ... hydrogen fluoride" filename: 011.14_1.00_trimethylphosphine--hydrogen_fluoride first: 915 last: 919 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "011.15 trimethylphosphine ... methane(H)" filename: 011.15_1.00_trimethylphosphine--methane_H first: 920 last: 924 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "012.01 benzene ... CH3PCH2" filename: 012.01_1.00_benzene--CH3PCH2 first: 925 last: 929 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "012.02 ethene ... CH3PCH2" filename: 012.02_1.00_ethene--CH3PCH2 first: 930 last: 934 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "012.03 ethyne(C) ... CH3PCH2" filename: 012.03_1.00_ethyne_C--CH3PCH2 first: 935 last: 939 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "012.04 methane(C) ... CH3PCH2" filename: 012.04_1.00_methane_C--CH3PCH2 first: 940 last: 944 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "012.05 phosphine ... benzene" filename: 012.05_1.00_phosphine--benzene first: 945 last: 949 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "012.06 phosphine ... ethene" filename: 012.06_1.00_phosphine--ethene first: 950 last: 954 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "012.07 phosphine ... ethyne(C)" filename: 012.07_1.00_phosphine--ethyne_C first: 955 last: 959 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "012.08 phosphine ... methane(C)" filename: 012.08_1.00_phosphine--methane_C first: 960 last: 964 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "012.09 trimethylphosphine ... benzene" filename: 012.09_1.00_trimethylphosphine--benzene first: 965 last: 969 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "012.10 trimethylphosphine ... ethene" filename: 012.10_1.00_trimethylphosphine--ethene first: 970 last: 974 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "012.11 trimethylphosphine ... ethyne(C)" filename: 012.11_1.00_trimethylphosphine--ethyne_C first: 975 last: 979 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "012.12 trimethylphosphine ... methane(C)" filename: 012.12_1.00_trimethylphosphine--methane_C first: 980 last: 984 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "013.01 ammonia ... CH3PCH2" filename: 013.01_1.00_ammonia--CH3PCH2 first: 985 last: 989 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "013.02 hydrogen cyanide ... CH3PCH2" filename: 013.02_1.00_hydrogen_cyanide--CH3PCH2 first: 990 last: 994 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "013.03 methylamine ... CH3PCH2" filename: 013.03_1.00_methylamine--CH3PCH2 first: 995 last: 999 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "013.04 phosphine ... ammonia" filename: 013.04_1.00_phosphine--ammonia first: 1000 last: 1004 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "013.05 phosphine ... hydrogen cyanide" filename: 013.05_1.00_phosphine--hydrogen_cyanide first: 1005 last: 1009 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "013.06 phosphine ... methylamine" filename: 013.06_1.00_phosphine--methylamine first: 1010 last: 1014 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "013.07 phosphine ... nitromethane" filename: 013.07_1.00_phosphine--nitromethane first: 1015 last: 1019 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "013.08 pyridine ... CH3PCH2" filename: 013.08_1.00_pyridine--CH3PCH2 first: 1020 last: 1024 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "013.09 pyridine ... phosphine" filename: 013.09_1.00_pyridine--phosphine first: 1025 last: 1029 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "013.10 trimethylphosphine ... ammonia" filename: 013.10_1.00_trimethylphosphine--ammonia first: 1030 last: 1034 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "013.11 trimethylphosphine ... hydrogen cyanide" filename: 013.11_1.00_trimethylphosphine--hydrogen_cyanide first: 1035 last: 1039 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "013.12 trimethylphosphine ... methylamine" filename: 013.12_1.00_trimethylphosphine--methylamine first: 1040 last: 1044 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "013.13 trimethylphosphine ... nitromethane" filename: 013.13_1.00_trimethylphosphine--nitromethane first: 1045 last: 1049 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "013.14 trimethylphosphine ... pyridine" filename: 013.14_1.00_trimethylphosphine--pyridine first: 1050 last: 1054 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "013.15 nitromethane ... CH3PCH2" filename: 013.15_1.00_nitromethane--CH3PCH2 first: 1055 last: 1059 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "014.01 acetone ... CH3PCH2" filename: 014.01_1.00_acetone--CH3PCH2 first: 1060 last: 1064 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "014.02 furan ... CH3PCH2" filename: 014.02_1.00_furan--CH3PCH2 first: 1065 last: 1069 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "014.03 methanol ... CH3PCH2" filename: 014.03_1.00_methanol--CH3PCH2 first: 1070 last: 1074 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "014.04 phosphine ... acetone" filename: 014.04_1.00_phosphine--acetone first: 1075 last: 1079 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "014.05 phosphine ... furan" filename: 014.05_1.00_phosphine--furan first: 1080 last: 1084 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "014.06 phosphine ... methanol" filename: 014.06_1.00_phosphine--methanol first: 1085 last: 1089 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "014.07 trimethylphosphine ... acetone" filename: 014.07_1.00_trimethylphosphine--acetone first: 1090 last: 1094 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "014.08 trimethylphosphine ... furan" filename: 014.08_1.00_trimethylphosphine--furan first: 1095 last: 1099 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "014.09 trimethylphosphine ... methanol" filename: 014.09_1.00_trimethylphosphine--methanol first: 1100 last: 1104 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "014.10 water ... CH3PCH2" filename: 014.10_1.00_water--CH3PCH2 first: 1105 last: 1109 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "014.11 water ... phosphine" filename: 014.11_1.00_water--phosphine first: 1110 last: 1114 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "014.12 water ... trimethylphosphine" filename: 014.12_1.00_water--trimethylphosphine first: 1115 last: 1119 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "015.01 CH3PCH2 ... CH3PCH2" filename: 015.01_1.00_CH3PCH2--CH3PCH2 first: 1120 last: 1124 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "015.02 phosphine ... CH3PCH2" filename: 015.02_1.00_phosphine--CH3PCH2 first: 1125 last: 1129 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "015.03 phosphine ... phosphine" filename: 015.03_1.00_phosphine--phosphine first: 1130 last: 1134 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "015.04 trimethylphosphine ... CH3PCH2" filename: 015.04_1.00_trimethylphosphine--CH3PCH2 first: 1135 last: 1139 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "015.05 trimethylphosphine ... phosphine" filename: 015.05_1.00_trimethylphosphine--phosphine first: 1140 last: 1144 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "015.06 trimethylphosphine ... trimethylphosphine" filename: 015.06_1.00_trimethylphosphine--trimethylphosphine first: 1145 last: 1149 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "016.01 hydrogen sulfide ... borane(H)" filename: 016.01_1.00_hydrogen_sulfide--borane_H first: 1150 last: 1154 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "016.02 hydrogen sulfide ... dihydrogen" filename: 016.02_1.00_hydrogen_sulfide--dihydrogen first: 1155 last: 1159 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "016.03 hydrogen sulfide ... ethyne(H)" filename: 016.03_1.00_hydrogen_sulfide--ethyne_H first: 1160 last: 1164 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "016.04 hydrogen sulfide ... hydrogen fluoride" filename: 016.04_1.00_hydrogen_sulfide--hydrogen_fluoride first: 1165 last: 1169 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "016.05 methane(H) ... hydrogen sulfide" filename: 016.05_1.00_methane_H--hydrogen_sulfide first: 1170 last: 1174 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "016.06 methanethiol ... borane(H)" filename: 016.06_1.00_methanethiol--borane_H first: 1175 last: 1179 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "016.07 methanethiol ... dihydrogen" filename: 016.07_1.00_methanethiol--dihydrogen first: 1180 last: 1184 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "016.08 methanethiol ... ethyne(H)" filename: 016.08_1.00_methanethiol--ethyne_H first: 1185 last: 1189 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "016.09 methanethiol ... hydrogen fluoride" filename: 016.09_1.00_methanethiol--hydrogen_fluoride first: 1190 last: 1194 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "016.10 methanethiol ... methane(H)" filename: 016.10_1.00_methanethiol--methane_H first: 1195 last: 1199 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "016.11 thioacetone ... borane(H)" filename: 016.11_1.00_thioacetone--borane_H first: 1200 last: 1204 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "016.12 thioacetone ... dihydrogen" filename: 016.12_1.00_thioacetone--dihydrogen first: 1205 last: 1209 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "016.13 thioacetone ... ethyne(H)" filename: 016.13_1.00_thioacetone--ethyne_H first: 1210 last: 1214 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "016.14 thioacetone ... hydrogen fluoride" filename: 016.14_1.00_thioacetone--hydrogen_fluoride first: 1215 last: 1219 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "016.15 thioacetone ... methane(H)" filename: 016.15_1.00_thioacetone--methane_H first: 1220 last: 1224 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "016.16 thiophene ... borane(H)" filename: 016.16_1.00_thiophene--borane_H first: 1225 last: 1229 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "016.17 thiophene ... dihydrogen" filename: 016.17_1.00_thiophene--dihydrogen first: 1230 last: 1234 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "016.18 thiophene ... ethyne(H)" filename: 016.18_1.00_thiophene--ethyne_H first: 1235 last: 1239 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "016.19 thiophene ... hydrogen fluoride" filename: 016.19_1.00_thiophene--hydrogen_fluoride first: 1240 last: 1244 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "016.20 thiophene ... methane(H)" filename: 016.20_1.00_thiophene--methane_H first: 1245 last: 1249 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "017.01 hydrogen sulfide ... benzene" filename: 017.01_1.00_hydrogen_sulfide--benzene first: 1250 last: 1254 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "017.02 hydrogen sulfide ... ethene" filename: 017.02_1.00_hydrogen_sulfide--ethene first: 1255 last: 1259 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "017.03 hydrogen sulfide ... ethyne(C)" filename: 017.03_1.00_hydrogen_sulfide--ethyne_C first: 1260 last: 1264 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "017.04 methane(C) ... hydrogen sulfide" filename: 017.04_1.00_methane_C--hydrogen_sulfide first: 1265 last: 1269 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "017.05 methanethiol ... benzene" filename: 017.05_1.00_methanethiol--benzene first: 1270 last: 1274 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "017.06 methanethiol ... ethene" filename: 017.06_1.00_methanethiol--ethene first: 1275 last: 1279 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "017.07 methanethiol ... ethyne(C)" filename: 017.07_1.00_methanethiol--ethyne_C first: 1280 last: 1284 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "017.08 methanethiol ... methane(C)" filename: 017.08_1.00_methanethiol--methane_C first: 1285 last: 1289 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "017.09 thioacetone ... benzene" filename: 017.09_1.00_thioacetone--benzene first: 1290 last: 1294 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "017.10 thioacetone ... ethene" filename: 017.10_1.00_thioacetone--ethene first: 1295 last: 1299 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "017.11 thioacetone ... ethyne(C)" filename: 017.11_1.00_thioacetone--ethyne_C first: 1300 last: 1304 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "017.12 thioacetone ... methane(C)" filename: 017.12_1.00_thioacetone--methane_C first: 1305 last: 1309 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "017.13 thiophene ... benzene" filename: 017.13_1.00_thiophene--benzene first: 1310 last: 1314 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "017.14 thiophene ... ethene" filename: 017.14_1.00_thiophene--ethene first: 1315 last: 1319 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "017.15 thiophene ... ethyne(C)" filename: 017.15_1.00_thiophene--ethyne_C first: 1320 last: 1324 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "017.16 thiophene ... methane(C)" filename: 017.16_1.00_thiophene--methane_C first: 1325 last: 1329 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "018.01 hydrogen sulfide ... ammonia" filename: 018.01_1.00_hydrogen_sulfide--ammonia first: 1330 last: 1334 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "018.02 hydrogen sulfide ... hydrogen cyanide" filename: 018.02_1.00_hydrogen_sulfide--hydrogen_cyanide first: 1335 last: 1339 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "018.03 methanethiol ... ammonia" filename: 018.03_1.00_methanethiol--ammonia first: 1340 last: 1344 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "018.04 methanethiol ... hydrogen cyanide" filename: 018.04_1.00_methanethiol--hydrogen_cyanide first: 1345 last: 1349 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "018.05 methylamine ... hydrogen sulfide" filename: 018.05_1.00_methylamine--hydrogen_sulfide first: 1350 last: 1354 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "018.06 methylamine ... methanethiol" filename: 018.06_1.00_methylamine--methanethiol first: 1355 last: 1359 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "018.07 nitromethane ... hydrogen sulfide" filename: 018.07_1.00_nitromethane--hydrogen_sulfide first: 1360 last: 1364 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "018.08 nitromethane ... methanethiol" filename: 018.08_1.00_nitromethane--methanethiol first: 1365 last: 1369 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "018.09 pyridine ... hydrogen sulfide" filename: 018.09_1.00_pyridine--hydrogen_sulfide first: 1370 last: 1374 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "018.10 pyridine ... methanethiol" filename: 018.10_1.00_pyridine--methanethiol first: 1375 last: 1379 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "018.11 thioacetone ... ammonia" filename: 018.11_1.00_thioacetone--ammonia first: 1380 last: 1384 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "018.12 thioacetone ... hydrogen cyanide" filename: 018.12_1.00_thioacetone--hydrogen_cyanide first: 1385 last: 1389 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "018.13 thioacetone ... methylamine" filename: 018.13_1.00_thioacetone--methylamine first: 1390 last: 1394 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "018.14 thioacetone ... nitromethane" filename: 018.14_1.00_thioacetone--nitromethane first: 1395 last: 1399 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "018.15 thioacetone ... pyridine" filename: 018.15_1.00_thioacetone--pyridine first: 1400 last: 1404 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "018.16 thiophene ... ammonia" filename: 018.16_1.00_thiophene--ammonia first: 1405 last: 1409 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "018.17 thiophene ... hydrogen cyanide" filename: 018.17_1.00_thiophene--hydrogen_cyanide first: 1410 last: 1414 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "018.18 thiophene ... methylamine" filename: 018.18_1.00_thiophene--methylamine first: 1415 last: 1419 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "018.19 thiophene ... nitromethane" filename: 018.19_1.00_thiophene--nitromethane first: 1420 last: 1424 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "018.20 thiophene ... pyridine" filename: 018.20_1.00_thiophene--pyridine first: 1425 last: 1429 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "019.01 hydrogen sulfide ... acetone" filename: 019.01_1.00_hydrogen_sulfide--acetone first: 1430 last: 1434 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "019.02 hydrogen sulfide ... furan" filename: 019.02_1.00_hydrogen_sulfide--furan first: 1435 last: 1439 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "019.03 methanethiol ... acetone" filename: 019.03_1.00_methanethiol--acetone first: 1440 last: 1444 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "019.04 methanethiol ... furan" filename: 019.04_1.00_methanethiol--furan first: 1445 last: 1449 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "019.05 methanol ... hydrogen sulfide" filename: 019.05_1.00_methanol--hydrogen_sulfide first: 1450 last: 1454 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "019.06 methanol ... methanethiol" filename: 019.06_1.00_methanol--methanethiol first: 1455 last: 1459 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "019.07 thioacetone ... acetone" filename: 019.07_1.00_thioacetone--acetone first: 1460 last: 1464 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "019.08 thioacetone ... furan" filename: 019.08_1.00_thioacetone--furan first: 1465 last: 1469 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "019.09 thioacetone ... methanol" filename: 019.09_1.00_thioacetone--methanol first: 1470 last: 1474 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "019.10 thiophene ... acetone" filename: 019.10_1.00_thiophene--acetone first: 1475 last: 1479 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "019.11 thiophene ... furan" filename: 019.11_1.00_thiophene--furan first: 1480 last: 1484 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "019.12 thiophene ... methanol" filename: 019.12_1.00_thiophene--methanol first: 1485 last: 1489 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "019.13 water ... hydrogen sulfide" filename: 019.13_1.00_water--hydrogen_sulfide first: 1490 last: 1494 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "019.14 water ... methanethiol" filename: 019.14_1.00_water--methanethiol first: 1495 last: 1499 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "019.15 water ... thioacetone" filename: 019.15_1.00_water--thioacetone first: 1500 last: 1504 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "019.16 water ... thiophene" filename: 019.16_1.00_water--thiophene first: 1505 last: 1509 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "020.01 hydrogen sulfide ... CH3PCH2" filename: 020.01_1.00_hydrogen_sulfide--CH3PCH2 first: 1510 last: 1514 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "020.02 methanethiol ... CH3PCH2" filename: 020.02_1.00_methanethiol--CH3PCH2 first: 1515 last: 1519 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "020.03 phosphine ... hydrogen sulfide" filename: 020.03_1.00_phosphine--hydrogen_sulfide first: 1520 last: 1524 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "020.04 phosphine ... methanethiol" filename: 020.04_1.00_phosphine--methanethiol first: 1525 last: 1529 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "020.05 thioacetone ... CH3PCH2" filename: 020.05_1.00_thioacetone--CH3PCH2 first: 1530 last: 1534 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "020.06 thioacetone ... phosphine" filename: 020.06_1.00_thioacetone--phosphine first: 1535 last: 1539 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "020.07 thiophene ... CH3PCH2" filename: 020.07_1.00_thiophene--CH3PCH2 first: 1540 last: 1544 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "020.08 thiophene ... phosphine" filename: 020.08_1.00_thiophene--phosphine first: 1545 last: 1549 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "020.09 trimethylphosphine ... hydrogen sulfide" filename: 020.09_1.00_trimethylphosphine--hydrogen_sulfide first: 1550 last: 1554 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "020.10 trimethylphosphine ... methanethiol" filename: 020.10_1.00_trimethylphosphine--methanethiol first: 1555 last: 1559 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "020.11 trimethylphosphine ... thioacetone" filename: 020.11_1.00_trimethylphosphine--thioacetone first: 1560 last: 1564 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "020.12 trimethylphosphine ... thiophene" filename: 020.12_1.00_trimethylphosphine--thiophene first: 1565 last: 1569 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "021.01 hydrogen sulfide ... hydrogen sulfide" filename: 021.01_1.00_hydrogen_sulfide--hydrogen_sulfide first: 1570 last: 1574 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "021.02 methanethiol ... hydrogen sulfide" filename: 021.02_1.00_methanethiol--hydrogen_sulfide first: 1575 last: 1579 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "021.03 methanethiol ... methanethiol" filename: 021.03_1.00_methanethiol--methanethiol first: 1580 last: 1584 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "021.04 thioacetone ... hydrogen sulfide" filename: 021.04_1.00_thioacetone--hydrogen_sulfide first: 1585 last: 1589 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "021.05 thioacetone ... methanethiol" filename: 021.05_1.00_thioacetone--methanethiol first: 1590 last: 1594 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "021.06 thioacetone ... thioacetone" filename: 021.06_1.00_thioacetone--thioacetone first: 1595 last: 1599 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "021.07 thiophene ... hydrogen sulfide" filename: 021.07_1.00_thiophene--hydrogen_sulfide first: 1600 last: 1604 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "021.08 thiophene ... methanethiol" filename: 021.08_1.00_thiophene--methanethiol first: 1605 last: 1609 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "021.09 thiophene ... thioacetone" filename: 021.09_1.00_thiophene--thioacetone first: 1610 last: 1614 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "021.10 thiophene ... thiophene" filename: 021.10_1.00_thiophene--thiophene first: 1615 last: 1619 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "022.01 cyanogen fluoride ... borane(H)" filename: 022.01_1.00_cyanogen_fluoride--borane_H first: 1620 last: 1624 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "022.02 dihydrogen ... cyanogen fluoride" filename: 022.02_1.00_dihydrogen--cyanogen_fluoride first: 1625 last: 1629 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "022.03 ethyne(H) ... cyanogen fluoride" filename: 022.03_1.00_ethyne_H--cyanogen_fluoride first: 1630 last: 1634 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "022.04 hydrogen fluoride ... cyanogen fluoride" filename: 022.04_1.00_hydrogen_fluoride--cyanogen_fluoride first: 1635 last: 1639 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "022.05 methane(H) ... cyanogen fluoride" filename: 022.05_1.00_methane_H--cyanogen_fluoride first: 1640 last: 1644 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "022.06 methylfluoride ... borane(H)" filename: 022.06_1.00_methylfluoride--borane_H first: 1645 last: 1649 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "022.07 methylfluoride ... dihydrogen" filename: 022.07_1.00_methylfluoride--dihydrogen first: 1650 last: 1654 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "022.08 methylfluoride ... ethyne(H)" filename: 022.08_1.00_methylfluoride--ethyne_H first: 1655 last: 1659 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "022.09 methylfluoride ... hydrogen fluoride" filename: 022.09_1.00_methylfluoride--hydrogen_fluoride first: 1660 last: 1664 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "022.10 methylfluoride ... methane(H)" filename: 022.10_1.00_methylfluoride--methane_H first: 1665 last: 1669 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "023.01 cyanogen fluoride ... benzene" filename: 023.01_1.00_cyanogen_fluoride--benzene first: 1670 last: 1674 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "023.02 ethene ... cyanogen fluoride" filename: 023.02_1.00_ethene--cyanogen_fluoride first: 1675 last: 1679 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "023.03 ethyne(C) ... cyanogen fluoride" filename: 023.03_1.00_ethyne_C--cyanogen_fluoride first: 1680 last: 1684 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "023.04 methane(C) ... cyanogen fluoride" filename: 023.04_1.00_methane_C--cyanogen_fluoride first: 1685 last: 1689 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "023.05 methylfluoride ... benzene" filename: 023.05_1.00_methylfluoride--benzene first: 1690 last: 1694 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "023.06 methylfluoride ... ethene" filename: 023.06_1.00_methylfluoride--ethene first: 1695 last: 1699 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "023.07 methylfluoride ... ethyne(C)" filename: 023.07_1.00_methylfluoride--ethyne_C first: 1700 last: 1704 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "023.08 methylfluoride ... methane(C)" filename: 023.08_1.00_methylfluoride--methane_C first: 1705 last: 1709 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "024.01 cyanogen fluoride ... ammonia" filename: 024.01_1.00_cyanogen_fluoride--ammonia first: 1710 last: 1714 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "024.02 hydrogen cyanide ... cyanogen fluoride" filename: 024.02_1.00_hydrogen_cyanide--cyanogen_fluoride first: 1715 last: 1719 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "024.03 methylamine ... cyanogen fluoride" filename: 024.03_1.00_methylamine--cyanogen_fluoride first: 1720 last: 1724 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "024.04 methylfluoride ... ammonia" filename: 024.04_1.00_methylfluoride--ammonia first: 1725 last: 1729 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "024.05 methylfluoride ... hydrogen cyanide" filename: 024.05_1.00_methylfluoride--hydrogen_cyanide first: 1730 last: 1734 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "024.06 methylfluoride ... methylamine" filename: 024.06_1.00_methylfluoride--methylamine first: 1735 last: 1739 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "024.07 nitromethane ... cyanogen fluoride" filename: 024.07_1.00_nitromethane--cyanogen_fluoride first: 1740 last: 1744 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "024.08 pyridine ... cyanogen fluoride" filename: 024.08_1.00_pyridine--cyanogen_fluoride first: 1745 last: 1749 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "024.09 pyridine ... methylfluoride" filename: 024.09_1.00_pyridine--methylfluoride first: 1750 last: 1754 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "025.01 cyanogen fluoride ... acetone" filename: 025.01_1.00_cyanogen_fluoride--acetone first: 1755 last: 1759 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "025.02 furan ... cyanogen fluoride" filename: 025.02_1.00_furan--cyanogen_fluoride first: 1760 last: 1764 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "025.03 methanol ... cyanogen fluoride" filename: 025.03_1.00_methanol--cyanogen_fluoride first: 1765 last: 1769 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "025.04 methylfluoride ... acetone" filename: 025.04_1.00_methylfluoride--acetone first: 1770 last: 1774 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "025.05 methylfluoride ... furan" filename: 025.05_1.00_methylfluoride--furan first: 1775 last: 1779 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "025.06 methylfluoride ... methanol" filename: 025.06_1.00_methylfluoride--methanol first: 1780 last: 1784 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "025.07 water ... cyanogen fluoride" filename: 025.07_1.00_water--cyanogen_fluoride first: 1785 last: 1789 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "025.08 water ... methylfluoride" filename: 025.08_1.00_water--methylfluoride first: 1790 last: 1794 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "026.01 cyanogen fluoride ... CH3PCH2" filename: 026.01_1.00_cyanogen_fluoride--CH3PCH2 first: 1795 last: 1799 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "026.02 methylfluoride ... CH3PCH2" filename: 026.02_1.00_methylfluoride--CH3PCH2 first: 1800 last: 1804 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "026.03 phosphine ... cyanogen fluoride" filename: 026.03_1.00_phosphine--cyanogen_fluoride first: 1805 last: 1809 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "026.04 phosphine ... methylfluoride" filename: 026.04_1.00_phosphine--methylfluoride first: 1810 last: 1814 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "026.05 trimethylphosphine ... cyanogen fluoride" filename: 026.05_1.00_trimethylphosphine--cyanogen_fluoride first: 1815 last: 1819 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "026.06 trimethylphosphine ... methylfluoride" filename: 026.06_1.00_trimethylphosphine--methylfluoride first: 1820 last: 1824 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "027.01 hydrogen sulfide ... cyanogen fluoride" filename: 027.01_1.00_hydrogen_sulfide--cyanogen_fluoride first: 1825 last: 1829 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "027.02 methanethiol ... cyanogen fluoride" filename: 027.02_1.00_methanethiol--cyanogen_fluoride first: 1830 last: 1834 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "027.03 methylfluoride ... hydrogen sulfide" filename: 027.03_1.00_methylfluoride--hydrogen_sulfide first: 1835 last: 1839 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "027.04 methylfluoride ... methanethiol" filename: 027.04_1.00_methylfluoride--methanethiol first: 1840 last: 1844 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "027.05 thioacetone ... cyanogen fluoride" filename: 027.05_1.00_thioacetone--cyanogen_fluoride first: 1845 last: 1849 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "027.06 thioacetone ... methylfluoride" filename: 027.06_1.00_thioacetone--methylfluoride first: 1850 last: 1854 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "027.07 thiophene ... cyanogen fluoride" filename: 027.07_1.00_thiophene--cyanogen_fluoride first: 1855 last: 1859 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "027.08 thiophene ... methylfluoride" filename: 027.08_1.00_thiophene--methylfluoride first: 1860 last: 1864 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "028.01 cyanogen fluoride ... cyanogen fluoride" filename: 028.01_1.00_cyanogen_fluoride--cyanogen_fluoride first: 1865 last: 1869 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "028.02 methylfluoride ... cyanogen fluoride" filename: 028.02_1.00_methylfluoride--cyanogen_fluoride first: 1870 last: 1874 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "028.03 methylfluoride ... methylfluoride" filename: 028.03_1.00_methylfluoride--methylfluoride first: 1875 last: 1879 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "029.01 cyanogen chloride ... borane(H)" filename: 029.01_1.00_cyanogen_chloride--borane_H first: 1880 last: 1884 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "029.02 dihydrogen ... cyanogen chloride" filename: 029.02_1.00_dihydrogen--cyanogen_chloride first: 1885 last: 1889 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "029.03 ethyne(H) ... cyanogen chloride" filename: 029.03_1.00_ethyne_H--cyanogen_chloride first: 1890 last: 1894 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "029.04 hydrogen fluoride ... cyanogen chloride" filename: 029.04_1.00_hydrogen_fluoride--cyanogen_chloride first: 1895 last: 1899 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "029.05 methane(H) ... cyanogen chloride" filename: 029.05_1.00_methane_H--cyanogen_chloride first: 1900 last: 1904 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "029.06 methylchloride ... borane(H)" filename: 029.06_1.00_methylchloride--borane_H first: 1905 last: 1909 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "029.07 methylchloride ... dihydrogen" filename: 029.07_1.00_methylchloride--dihydrogen first: 1910 last: 1914 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "029.08 methylchloride ... ethyne(H)" filename: 029.08_1.00_methylchloride--ethyne_H first: 1915 last: 1919 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "029.09 methylchloride ... hydrogen fluoride" filename: 029.09_1.00_methylchloride--hydrogen_fluoride first: 1920 last: 1924 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "029.10 methylchloride ... methane(H)" filename: 029.10_1.00_methylchloride--methane_H first: 1925 last: 1929 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "030.01 cyanogen chloride ... benzene" filename: 030.01_1.00_cyanogen_chloride--benzene first: 1930 last: 1934 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "030.02 ethene ... cyanogen chloride" filename: 030.02_1.00_ethene--cyanogen_chloride first: 1935 last: 1939 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "030.03 ethyne(C) ... cyanogen chloride" filename: 030.03_1.00_ethyne_C--cyanogen_chloride first: 1940 last: 1944 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "030.04 methane(C) ... cyanogen chloride" filename: 030.04_1.00_methane_C--cyanogen_chloride first: 1945 last: 1949 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "030.05 methylchloride ... benzene" filename: 030.05_1.00_methylchloride--benzene first: 1950 last: 1954 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "030.06 methylchloride ... ethene" filename: 030.06_1.00_methylchloride--ethene first: 1955 last: 1959 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "030.07 methylchloride ... ethyne(C)" filename: 030.07_1.00_methylchloride--ethyne_C first: 1960 last: 1964 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "030.08 methylchloride ... methane(C)" filename: 030.08_1.00_methylchloride--methane_C first: 1965 last: 1969 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "031.01 cyanogen chloride ... ammonia" filename: 031.01_1.00_cyanogen_chloride--ammonia first: 1970 last: 1974 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "031.02 hydrogen cyanide ... cyanogen chloride" filename: 031.02_1.00_hydrogen_cyanide--cyanogen_chloride first: 1975 last: 1979 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "031.03 methylamine ... cyanogen chloride" filename: 031.03_1.00_methylamine--cyanogen_chloride first: 1980 last: 1984 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "031.04 methylchloride ... ammonia" filename: 031.04_1.00_methylchloride--ammonia first: 1985 last: 1989 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "031.05 methylchloride ... hydrogen cyanide" filename: 031.05_1.00_methylchloride--hydrogen_cyanide first: 1990 last: 1994 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "031.06 methylchloride ... methylamine" filename: 031.06_1.00_methylchloride--methylamine first: 1995 last: 1999 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "031.07 nitromethane ... cyanogen chloride" filename: 031.07_1.00_nitromethane--cyanogen_chloride first: 2000 last: 2004 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "031.08 nitromethane ... methylchloride" filename: 031.08_1.00_nitromethane--methylchloride first: 2005 last: 2009 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "031.09 pyridine ... cyanogen chloride" filename: 031.09_1.00_pyridine--cyanogen_chloride first: 2010 last: 2014 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "031.10 pyridine ... methylchloride" filename: 031.10_1.00_pyridine--methylchloride first: 2015 last: 2019 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "032.01 cyanogen chloride ... acetone" filename: 032.01_1.00_cyanogen_chloride--acetone first: 2020 last: 2024 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "032.02 furan ... cyanogen chloride" filename: 032.02_1.00_furan--cyanogen_chloride first: 2025 last: 2029 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "032.03 methanol ... cyanogen chloride" filename: 032.03_1.00_methanol--cyanogen_chloride first: 2030 last: 2034 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "032.04 methylchloride ... acetone" filename: 032.04_1.00_methylchloride--acetone first: 2035 last: 2039 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "032.05 methylchloride ... furan" filename: 032.05_1.00_methylchloride--furan first: 2040 last: 2044 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "032.06 methylchloride ... methanol" filename: 032.06_1.00_methylchloride--methanol first: 2045 last: 2049 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "032.07 water ... cyanogen chloride" filename: 032.07_1.00_water--cyanogen_chloride first: 2050 last: 2054 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "032.08 water ... methylchloride" filename: 032.08_1.00_water--methylchloride first: 2055 last: 2059 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "033.01 cyanogen chloride ... CH3PCH2" filename: 033.01_1.00_cyanogen_chloride--CH3PCH2 first: 2060 last: 2064 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "033.02 methylchloride ... CH3PCH2" filename: 033.02_1.00_methylchloride--CH3PCH2 first: 2065 last: 2069 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "033.03 phosphine ... cyanogen chloride" filename: 033.03_1.00_phosphine--cyanogen_chloride first: 2070 last: 2074 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "033.04 phosphine ... methylchloride" filename: 033.04_1.00_phosphine--methylchloride first: 2075 last: 2079 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "033.05 trimethylphosphine ... cyanogen chloride" filename: 033.05_1.00_trimethylphosphine--cyanogen_chloride first: 2080 last: 2084 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "033.06 trimethylphosphine ... methylchloride" filename: 033.06_1.00_trimethylphosphine--methylchloride first: 2085 last: 2089 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "034.01 hydrogen sulfide ... cyanogen chloride" filename: 034.01_1.00_hydrogen_sulfide--cyanogen_chloride first: 2090 last: 2094 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "034.02 methanethiol ... cyanogen chloride" filename: 034.02_1.00_methanethiol--cyanogen_chloride first: 2095 last: 2099 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "034.03 methylchloride ... hydrogen sulfide" filename: 034.03_1.00_methylchloride--hydrogen_sulfide first: 2100 last: 2104 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "034.04 methylchloride ... methanethiol" filename: 034.04_1.00_methylchloride--methanethiol first: 2105 last: 2109 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "034.05 thioacetone ... cyanogen chloride" filename: 034.05_1.00_thioacetone--cyanogen_chloride first: 2110 last: 2114 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "034.06 thioacetone ... methylchloride" filename: 034.06_1.00_thioacetone--methylchloride first: 2115 last: 2119 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "034.07 thiophene ... cyanogen chloride" filename: 034.07_1.00_thiophene--cyanogen_chloride first: 2120 last: 2124 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "034.08 thiophene ... methylchloride" filename: 034.08_1.00_thiophene--methylchloride first: 2125 last: 2129 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "035.01 cyanogen fluoride ... cyanogen chloride" filename: 035.01_1.00_cyanogen_fluoride--cyanogen_chloride first: 2130 last: 2134 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "035.02 methylchloride ... cyanogen fluoride" filename: 035.02_1.00_methylchloride--cyanogen_fluoride first: 2135 last: 2139 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "035.03 methylfluoride ... cyanogen chloride" filename: 035.03_1.00_methylfluoride--cyanogen_chloride first: 2140 last: 2144 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "035.04 methylfluoride ... methylchloride" filename: 035.04_1.00_methylfluoride--methylchloride first: 2145 last: 2149 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "036.01 cyanogen chloride ... cyanogen chloride" filename: 036.01_1.00_cyanogen_chloride--cyanogen_chloride first: 2150 last: 2154 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "036.02 methylchloride ... cyanogen chloride" filename: 036.02_1.00_methylchloride--cyanogen_chloride first: 2155 last: 2159 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "036.03 methylchloride ... methylchloride" filename: 036.03_1.00_methylchloride--methylchloride first: 2160 last: 2164 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "037.01 cyanogen bromide ... borane(H)" filename: 037.01_1.00_cyanogen_bromide--borane_H first: 2165 last: 2169 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "037.02 dihydrogen ... cyanogen bromide" filename: 037.02_1.00_dihydrogen--cyanogen_bromide first: 2170 last: 2174 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "037.03 ethyne(H) ... cyanogen bromide" filename: 037.03_1.00_ethyne_H--cyanogen_bromide first: 2175 last: 2179 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "037.04 hydrogen fluoride ... cyanogen bromide" filename: 037.04_1.00_hydrogen_fluoride--cyanogen_bromide first: 2180 last: 2184 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "037.05 methane(H) ... cyanogen bromide" filename: 037.05_1.00_methane_H--cyanogen_bromide first: 2185 last: 2189 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "037.06 methylbromide ... borane(H)" filename: 037.06_1.00_methylbromide--borane_H first: 2190 last: 2194 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "037.07 methylbromide ... dihydrogen" filename: 037.07_1.00_methylbromide--dihydrogen first: 2195 last: 2199 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "037.08 methylbromide ... ethyne(H)" filename: 037.08_1.00_methylbromide--ethyne_H first: 2200 last: 2204 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "037.09 methylbromide ... hydrogen fluoride" filename: 037.09_1.00_methylbromide--hydrogen_fluoride first: 2205 last: 2209 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "037.10 methylbromide ... methane(H)" filename: 037.10_1.00_methylbromide--methane_H first: 2210 last: 2214 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "038.01 cyanogen bromide ... benzene" filename: 038.01_1.00_cyanogen_bromide--benzene first: 2215 last: 2219 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "038.02 ethene ... cyanogen bromide" filename: 038.02_1.00_ethene--cyanogen_bromide first: 2220 last: 2224 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "038.03 ethyne(C) ... cyanogen bromide" filename: 038.03_1.00_ethyne_C--cyanogen_bromide first: 2225 last: 2229 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "038.04 methane(C) ... cyanogen bromide" filename: 038.04_1.00_methane_C--cyanogen_bromide first: 2230 last: 2234 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "038.05 methylbromide ... benzene" filename: 038.05_1.00_methylbromide--benzene first: 2235 last: 2239 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "038.06 methylbromide ... ethene" filename: 038.06_1.00_methylbromide--ethene first: 2240 last: 2244 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "038.07 methylbromide ... ethyne(C)" filename: 038.07_1.00_methylbromide--ethyne_C first: 2245 last: 2249 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "038.08 methylbromide ... methane(C)" filename: 038.08_1.00_methylbromide--methane_C first: 2250 last: 2254 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "039.01 cyanogen bromide ... ammonia" filename: 039.01_1.00_cyanogen_bromide--ammonia first: 2255 last: 2259 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "039.02 hydrogen cyanide ... cyanogen bromide" filename: 039.02_1.00_hydrogen_cyanide--cyanogen_bromide first: 2260 last: 2264 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "039.03 methylamine ... cyanogen bromide" filename: 039.03_1.00_methylamine--cyanogen_bromide first: 2265 last: 2269 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "039.04 methylbromide ... ammonia" filename: 039.04_1.00_methylbromide--ammonia first: 2270 last: 2274 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "039.05 methylbromide ... hydrogen cyanide" filename: 039.05_1.00_methylbromide--hydrogen_cyanide first: 2275 last: 2279 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "039.06 methylbromide ... methylamine" filename: 039.06_1.00_methylbromide--methylamine first: 2280 last: 2284 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "039.07 nitromethane ... cyanogen bromide" filename: 039.07_1.00_nitromethane--cyanogen_bromide first: 2285 last: 2289 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "039.08 nitromethane ... methylbromide" filename: 039.08_1.00_nitromethane--methylbromide first: 2290 last: 2294 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "039.09 pyridine ... cyanogen bromide" filename: 039.09_1.00_pyridine--cyanogen_bromide first: 2295 last: 2299 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "039.10 pyridine ... methylbromide" filename: 039.10_1.00_pyridine--methylbromide first: 2300 last: 2304 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "040.01 cyanogen bromide ... acetone" filename: 040.01_1.00_cyanogen_bromide--acetone first: 2305 last: 2309 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "040.02 furan ... cyanogen bromide" filename: 040.02_1.00_furan--cyanogen_bromide first: 2310 last: 2314 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "040.03 methanol ... cyanogen bromide" filename: 040.03_1.00_methanol--cyanogen_bromide first: 2315 last: 2319 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "040.04 methylbromide ... acetone" filename: 040.04_1.00_methylbromide--acetone first: 2320 last: 2324 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "040.05 methylbromide ... furan" filename: 040.05_1.00_methylbromide--furan first: 2325 last: 2329 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "040.06 methylbromide ... methanol" filename: 040.06_1.00_methylbromide--methanol first: 2330 last: 2334 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "040.07 water ... cyanogen bromide" filename: 040.07_1.00_water--cyanogen_bromide first: 2335 last: 2339 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "040.08 water ... methylbromide" filename: 040.08_1.00_water--methylbromide first: 2340 last: 2344 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "041.01 cyanogen bromide ... CH3PCH2" filename: 041.01_1.00_cyanogen_bromide--CH3PCH2 first: 2345 last: 2349 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "041.02 methylbromide ... CH3PCH2" filename: 041.02_1.00_methylbromide--CH3PCH2 first: 2350 last: 2354 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "041.03 phosphine ... cyanogen bromide" filename: 041.03_1.00_phosphine--cyanogen_bromide first: 2355 last: 2359 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "041.04 phosphine ... methylbromide" filename: 041.04_1.00_phosphine--methylbromide first: 2360 last: 2364 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "041.05 trimethylphosphine ... cyanogen bromide" filename: 041.05_1.00_trimethylphosphine--cyanogen_bromide first: 2365 last: 2369 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "041.06 trimethylphosphine ... methylbromide" filename: 041.06_1.00_trimethylphosphine--methylbromide first: 2370 last: 2374 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "042.01 hydrogen sulfide ... cyanogen bromide" filename: 042.01_1.00_hydrogen_sulfide--cyanogen_bromide first: 2375 last: 2379 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "042.02 methanethiol ... cyanogen bromide" filename: 042.02_1.00_methanethiol--cyanogen_bromide first: 2380 last: 2384 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "042.03 methylbromide ... hydrogen sulfide" filename: 042.03_1.00_methylbromide--hydrogen_sulfide first: 2385 last: 2389 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "042.04 methylbromide ... methanethiol" filename: 042.04_1.00_methylbromide--methanethiol first: 2390 last: 2394 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "042.05 thioacetone ... cyanogen bromide" filename: 042.05_1.00_thioacetone--cyanogen_bromide first: 2395 last: 2399 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "042.06 thioacetone ... methylbromide" filename: 042.06_1.00_thioacetone--methylbromide first: 2400 last: 2404 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "042.07 thiophene ... cyanogen bromide" filename: 042.07_1.00_thiophene--cyanogen_bromide first: 2405 last: 2409 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "042.08 thiophene ... methylbromide" filename: 042.08_1.00_thiophene--methylbromide first: 2410 last: 2414 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "043.01 cyanogen fluoride ... cyanogen bromide" filename: 043.01_1.00_cyanogen_fluoride--cyanogen_bromide first: 2415 last: 2419 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "043.02 methylbromide ... cyanogen fluoride" filename: 043.02_1.00_methylbromide--cyanogen_fluoride first: 2420 last: 2424 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "043.03 methylfluoride ... cyanogen bromide" filename: 043.03_1.00_methylfluoride--cyanogen_bromide first: 2425 last: 2429 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "043.04 methylfluoride ... methylbromide" filename: 043.04_1.00_methylfluoride--methylbromide first: 2430 last: 2434 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "044.01 cyanogen chloride ... cyanogen bromide" filename: 044.01_1.00_cyanogen_chloride--cyanogen_bromide first: 2435 last: 2439 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "044.02 methylbromide ... cyanogen chloride" filename: 044.02_1.00_methylbromide--cyanogen_chloride first: 2440 last: 2444 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "044.03 methylchloride ... cyanogen bromide" filename: 044.03_1.00_methylchloride--cyanogen_bromide first: 2445 last: 2449 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "044.04 methylchloride ... methylbromide" filename: 044.04_1.00_methylchloride--methylbromide first: 2450 last: 2454 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "045.01 cyanogen bromide ... cyanogen bromide" filename: 045.01_1.00_cyanogen_bromide--cyanogen_bromide first: 2455 last: 2459 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "045.02 methylbromide ... cyanogen bromide" filename: 045.02_1.00_methylbromide--cyanogen_bromide first: 2460 last: 2464 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "045.03 methylbromide ... methylbromide" filename: 045.03_1.00_methylbromide--methylbromide first: 2465 last: 2469 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "046.01 cyanogen iodide ... borane(H)" filename: 046.01_1.00_cyanogen_iodide--borane_H first: 2470 last: 2474 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "046.02 dihydrogen ... cyanogen iodide" filename: 046.02_1.00_dihydrogen--cyanogen_iodide first: 2475 last: 2479 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "046.03 ethyne(H) ... cyanogen iodide" filename: 046.03_1.00_ethyne_H--cyanogen_iodide first: 2480 last: 2484 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "046.04 hydrogen fluoride ... cyanogen iodide" filename: 046.04_1.00_hydrogen_fluoride--cyanogen_iodide first: 2485 last: 2489 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "046.05 methane(H) ... cyanogen iodide" filename: 046.05_1.00_methane_H--cyanogen_iodide first: 2490 last: 2494 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "046.06 methyliodide ... borane(H)" filename: 046.06_1.00_methyliodide--borane_H first: 2495 last: 2499 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "046.07 methyliodide ... dihydrogen" filename: 046.07_1.00_methyliodide--dihydrogen first: 2500 last: 2504 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "046.08 methyliodide ... ethyne(H)" filename: 046.08_1.00_methyliodide--ethyne_H first: 2505 last: 2509 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "046.09 methyliodide ... hydrogen fluoride" filename: 046.09_1.00_methyliodide--hydrogen_fluoride first: 2510 last: 2514 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "046.10 methyliodide ... methane(H)" filename: 046.10_1.00_methyliodide--methane_H first: 2515 last: 2519 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "047.01 cyanogen iodide ... benzene" filename: 047.01_1.00_cyanogen_iodide--benzene first: 2520 last: 2524 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "047.02 ethene ... cyanogen iodide" filename: 047.02_1.00_ethene--cyanogen_iodide first: 2525 last: 2529 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "047.03 ethyne(C) ... cyanogen iodide" filename: 047.03_1.00_ethyne_C--cyanogen_iodide first: 2530 last: 2534 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "047.04 methane(C) ... cyanogen iodide" filename: 047.04_1.00_methane_C--cyanogen_iodide first: 2535 last: 2539 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "047.05 methyliodide ... benzene" filename: 047.05_1.00_methyliodide--benzene first: 2540 last: 2544 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "047.06 methyliodide ... ethene" filename: 047.06_1.00_methyliodide--ethene first: 2545 last: 2549 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "047.07 methyliodide ... ethyne(C)" filename: 047.07_1.00_methyliodide--ethyne_C first: 2550 last: 2554 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "047.08 methyliodide ... methane(C)" filename: 047.08_1.00_methyliodide--methane_C first: 2555 last: 2559 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "048.01 cyanogen iodide ... ammonia" filename: 048.01_1.00_cyanogen_iodide--ammonia first: 2560 last: 2564 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "048.02 hydrogen cyanide ... cyanogen iodide" filename: 048.02_1.00_hydrogen_cyanide--cyanogen_iodide first: 2565 last: 2569 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "048.03 methylamine ... cyanogen iodide" filename: 048.03_1.00_methylamine--cyanogen_iodide first: 2570 last: 2574 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "048.04 methyliodide ... ammonia" filename: 048.04_1.00_methyliodide--ammonia first: 2575 last: 2579 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "048.05 methyliodide ... hydrogen cyanide" filename: 048.05_1.00_methyliodide--hydrogen_cyanide first: 2580 last: 2584 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "048.06 methyliodide ... methylamine" filename: 048.06_1.00_methyliodide--methylamine first: 2585 last: 2589 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "048.07 nitromethane ... cyanogen iodide" filename: 048.07_1.00_nitromethane--cyanogen_iodide first: 2590 last: 2594 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "048.08 nitromethane ... methyliodide" filename: 048.08_1.00_nitromethane--methyliodide first: 2595 last: 2599 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "048.09 pyridine ... cyanogen iodide" filename: 048.09_1.00_pyridine--cyanogen_iodide first: 2600 last: 2604 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "048.10 pyridine ... methyliodide" filename: 048.10_1.00_pyridine--methyliodide first: 2605 last: 2609 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "049.01 cyanogen iodide ... acetone" filename: 049.01_1.00_cyanogen_iodide--acetone first: 2610 last: 2614 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "049.02 furan ... cyanogen iodide" filename: 049.02_1.00_furan--cyanogen_iodide first: 2615 last: 2619 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "049.03 methanol ... cyanogen iodide" filename: 049.03_1.00_methanol--cyanogen_iodide first: 2620 last: 2624 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "049.04 methyliodide ... acetone" filename: 049.04_1.00_methyliodide--acetone first: 2625 last: 2629 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "049.05 methyliodide ... furan" filename: 049.05_1.00_methyliodide--furan first: 2630 last: 2634 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "049.06 methyliodide ... methanol" filename: 049.06_1.00_methyliodide--methanol first: 2635 last: 2639 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "049.07 water ... cyanogen iodide" filename: 049.07_1.00_water--cyanogen_iodide first: 2640 last: 2644 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "049.08 water ... methyliodide" filename: 049.08_1.00_water--methyliodide first: 2645 last: 2649 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "050.01 cyanogen iodide ... CH3PCH2" filename: 050.01_1.00_cyanogen_iodide--CH3PCH2 first: 2650 last: 2654 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "050.02 methyliodide ... CH3PCH2" filename: 050.02_1.00_methyliodide--CH3PCH2 first: 2655 last: 2659 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "050.03 phosphine ... cyanogen iodide" filename: 050.03_1.00_phosphine--cyanogen_iodide first: 2660 last: 2664 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "050.04 phosphine ... methyliodide" filename: 050.04_1.00_phosphine--methyliodide first: 2665 last: 2669 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "050.05 trimethylphosphine ... cyanogen iodide" filename: 050.05_1.00_trimethylphosphine--cyanogen_iodide first: 2670 last: 2674 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "050.06 trimethylphosphine ... methyliodide" filename: 050.06_1.00_trimethylphosphine--methyliodide first: 2675 last: 2679 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "051.01 hydrogen sulfide ... cyanogen iodide" filename: 051.01_1.00_hydrogen_sulfide--cyanogen_iodide first: 2680 last: 2684 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "051.02 methanethiol ... cyanogen iodide" filename: 051.02_1.00_methanethiol--cyanogen_iodide first: 2685 last: 2689 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "051.03 methyliodide ... hydrogen sulfide" filename: 051.03_1.00_methyliodide--hydrogen_sulfide first: 2690 last: 2694 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "051.04 methyliodide ... methanethiol" filename: 051.04_1.00_methyliodide--methanethiol first: 2695 last: 2699 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "051.05 thioacetone ... cyanogen iodide" filename: 051.05_1.00_thioacetone--cyanogen_iodide first: 2700 last: 2704 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "051.06 thioacetone ... methyliodide" filename: 051.06_1.00_thioacetone--methyliodide first: 2705 last: 2709 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "051.07 thiophene ... cyanogen iodide" filename: 051.07_1.00_thiophene--cyanogen_iodide first: 2710 last: 2714 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "051.08 thiophene ... methyliodide" filename: 051.08_1.00_thiophene--methyliodide first: 2715 last: 2719 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "052.01 cyanogen iodide ... cyanogen fluoride" filename: 052.01_1.00_cyanogen_iodide--cyanogen_fluoride first: 2720 last: 2724 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "052.02 methylfluoride ... cyanogen iodide" filename: 052.02_1.00_methylfluoride--cyanogen_iodide first: 2725 last: 2729 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "052.03 methyliodide ... cyanogen fluoride" filename: 052.03_1.00_methyliodide--cyanogen_fluoride first: 2730 last: 2734 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "052.04 methyliodide ... methylfluoride" filename: 052.04_1.00_methyliodide--methylfluoride first: 2735 last: 2739 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "053.01 cyanogen iodide ... cyanogen chloride" filename: 053.01_1.00_cyanogen_iodide--cyanogen_chloride first: 2740 last: 2744 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "053.02 methylchloride ... cyanogen iodide" filename: 053.02_1.00_methylchloride--cyanogen_iodide first: 2745 last: 2749 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "053.03 methyliodide ... cyanogen chloride" filename: 053.03_1.00_methyliodide--cyanogen_chloride first: 2750 last: 2754 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "053.04 methyliodide ... methylchloride" filename: 053.04_1.00_methyliodide--methylchloride first: 2755 last: 2759 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "054.01 cyanogen iodide ... cyanogen bromide" filename: 054.01_1.00_cyanogen_iodide--cyanogen_bromide first: 2760 last: 2764 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "054.02 methylbromide ... cyanogen iodide" filename: 054.02_1.00_methylbromide--cyanogen_iodide first: 2765 last: 2769 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "054.03 methyliodide ... cyanogen bromide" filename: 054.03_1.00_methyliodide--cyanogen_bromide first: 2770 last: 2774 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "054.04 methyliodide ... methylbromide" filename: 054.04_1.00_methyliodide--methylbromide first: 2775 last: 2779 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "055.01 cyanogen iodide ... cyanogen iodide" filename: 055.01_1.00_cyanogen_iodide--cyanogen_iodide first: 2780 last: 2784 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "055.02 methyliodide ... cyanogen iodide" filename: 055.02_1.00_methyliodide--cyanogen_iodide first: 2785 last: 2789 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "055.03 methyliodide ... methyliodide" filename: 055.03_1.00_methyliodide--methyliodide first: 2790 last: 2794 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "056.01 helium ... borane(H)" filename: 056.01_1.00_helium--borane_H first: 2795 last: 2799 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "056.02 helium ... dihydrogen" filename: 056.02_1.00_helium--dihydrogen first: 2800 last: 2804 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "056.03 helium ... ethyne(H)" filename: 056.03_1.00_helium--ethyne_H first: 2805 last: 2809 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "056.04 hydrogen fluoride ... helium" filename: 056.04_1.00_hydrogen_fluoride--helium first: 2810 last: 2814 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "056.05 methane(H) ... helium" filename: 056.05_1.00_methane_H--helium first: 2815 last: 2819 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "057.01 methane(C) ... helium" filename: 057.01_1.00_methane_C--helium first: 2820 last: 2824 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "057.02 helium ... benzene" filename: 057.02_1.00_helium--benzene first: 2825 last: 2829 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "057.03 helium ... ethene" filename: 057.03_1.00_helium--ethene first: 2830 last: 2834 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "057.04 helium ... ethyne(C)" filename: 057.04_1.00_helium--ethyne_C first: 2835 last: 2839 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "058.01 helium ... ammonia" filename: 058.01_1.00_helium--ammonia first: 2840 last: 2844 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "058.02 hydrogen cyanide ... helium" filename: 058.02_1.00_hydrogen_cyanide--helium first: 2845 last: 2849 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "058.03 methylamine ... helium" filename: 058.03_1.00_methylamine--helium first: 2850 last: 2854 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "058.04 nitromethane ... helium" filename: 058.04_1.00_nitromethane--helium first: 2855 last: 2859 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "058.05 pyridine ... helium" filename: 058.05_1.00_pyridine--helium first: 2860 last: 2864 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "059.01 helium ... acetone" filename: 059.01_1.00_helium--acetone first: 2865 last: 2869 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "059.02 helium ... furan" filename: 059.02_1.00_helium--furan first: 2870 last: 2874 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "059.03 methanol ... helium" filename: 059.03_1.00_methanol--helium first: 2875 last: 2879 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "059.04 water ... helium" filename: 059.04_1.00_water--helium first: 2880 last: 2884 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "060.01 helium ... CH3PCH2" filename: 060.01_1.00_helium--CH3PCH2 first: 2885 last: 2889 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "060.02 phosphine ... helium" filename: 060.02_1.00_phosphine--helium first: 2890 last: 2894 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "060.03 trimethylphosphine ... helium" filename: 060.03_1.00_trimethylphosphine--helium first: 2895 last: 2899 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "061.01 hydrogen sulfide ... helium" filename: 061.01_1.00_hydrogen_sulfide--helium first: 2900 last: 2904 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "061.02 methanethiol ... helium" filename: 061.02_1.00_methanethiol--helium first: 2905 last: 2909 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "061.03 thioacetone ... helium" filename: 061.03_1.00_thioacetone--helium first: 2910 last: 2914 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "061.04 thiophene ... helium" filename: 061.04_1.00_thiophene--helium first: 2915 last: 2919 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "062.01 helium ... cyanogen fluoride" filename: 062.01_1.00_helium--cyanogen_fluoride first: 2920 last: 2924 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "062.02 methylfluoride ... helium" filename: 062.02_1.00_methylfluoride--helium first: 2925 last: 2929 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "063.01 methylchloride ... helium" filename: 063.01_1.00_methylchloride--helium first: 2930 last: 2934 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "063.02 helium ... cyanogen chloride" filename: 063.02_1.00_helium--cyanogen_chloride first: 2935 last: 2939 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "064.01 helium ... cyanogen bromide" filename: 064.01_1.00_helium--cyanogen_bromide first: 2940 last: 2944 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "064.02 methylbromide ... helium" filename: 064.02_1.00_methylbromide--helium first: 2945 last: 2949 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "065.01 helium ... cyanogen iodide" filename: 065.01_1.00_helium--cyanogen_iodide first: 2950 last: 2954 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "065.02 methyliodide ... helium" filename: 065.02_1.00_methyliodide--helium first: 2955 last: 2959 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "066.01 helium ... helium" filename: 066.01_1.00_helium--helium first: 2960 last: 2964 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "067.01 neon ... borane(H)" filename: 067.01_1.00_neon--borane_H first: 2965 last: 2969 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "067.02 neon ... dihydrogen" filename: 067.02_1.00_neon--dihydrogen first: 2970 last: 2974 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "067.03 neon ... ethyne(H)" filename: 067.03_1.00_neon--ethyne_H first: 2975 last: 2979 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "067.04 neon ... hydrogen fluoride" filename: 067.04_1.00_neon--hydrogen_fluoride first: 2980 last: 2984 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "067.05 neon ... methane(H)" filename: 067.05_1.00_neon--methane_H first: 2985 last: 2989 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "068.01 neon ... benzene" filename: 068.01_1.00_neon--benzene first: 2990 last: 2994 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "068.02 neon ... ethene" filename: 068.02_1.00_neon--ethene first: 2995 last: 2999 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "068.03 neon ... ethyne(C)" filename: 068.03_1.00_neon--ethyne_C first: 3000 last: 3004 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "068.04 neon ... methane(C)" filename: 068.04_1.00_neon--methane_C first: 3005 last: 3009 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "069.01 neon ... ammonia" filename: 069.01_1.00_neon--ammonia first: 3010 last: 3014 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "069.02 neon ... hydrogen cyanide" filename: 069.02_1.00_neon--hydrogen_cyanide first: 3015 last: 3019 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "069.03 neon ... methylamine" filename: 069.03_1.00_neon--methylamine first: 3020 last: 3024 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "069.04 nitromethane ... neon" filename: 069.04_1.00_nitromethane--neon first: 3025 last: 3029 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "069.05 pyridine ... neon" filename: 069.05_1.00_pyridine--neon first: 3030 last: 3034 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "070.01 neon ... acetone" filename: 070.01_1.00_neon--acetone first: 3035 last: 3039 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "070.02 neon ... furan" filename: 070.02_1.00_neon--furan first: 3040 last: 3044 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "070.03 neon ... methanol" filename: 070.03_1.00_neon--methanol first: 3045 last: 3049 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "070.04 water ... neon" filename: 070.04_1.00_water--neon first: 3050 last: 3054 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "071.01 neon ... CH3PCH2" filename: 071.01_1.00_neon--CH3PCH2 first: 3055 last: 3059 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "071.02 phosphine ... neon" filename: 071.02_1.00_phosphine--neon first: 3060 last: 3064 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "071.03 trimethylphosphine ... neon" filename: 071.03_1.00_trimethylphosphine--neon first: 3065 last: 3069 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "072.01 neon ... hydrogen sulfide" filename: 072.01_1.00_neon--hydrogen_sulfide first: 3070 last: 3074 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "072.02 neon ... methanethiol" filename: 072.02_1.00_neon--methanethiol first: 3075 last: 3079 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "072.03 thioacetone ... neon" filename: 072.03_1.00_thioacetone--neon first: 3080 last: 3084 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "072.04 thiophene ... neon" filename: 072.04_1.00_thiophene--neon first: 3085 last: 3089 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "073.01 neon ... cyanogen fluoride" filename: 073.01_1.00_neon--cyanogen_fluoride first: 3090 last: 3094 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "073.02 neon ... methylfluoride" filename: 073.02_1.00_neon--methylfluoride first: 3095 last: 3099 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "074.01 neon ... cyanogen chloride" filename: 074.01_1.00_neon--cyanogen_chloride first: 3100 last: 3104 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "074.02 neon ... methylchloride" filename: 074.02_1.00_neon--methylchloride first: 3105 last: 3109 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "075.01 neon ... cyanogen bromide" filename: 075.01_1.00_neon--cyanogen_bromide first: 3110 last: 3114 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "075.02 neon ... methylbromide" filename: 075.02_1.00_neon--methylbromide first: 3115 last: 3119 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "076.01 neon ... cyanogen iodide" filename: 076.01_1.00_neon--cyanogen_iodide first: 3120 last: 3124 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "076.02 neon ... methyliodide" filename: 076.02_1.00_neon--methyliodide first: 3125 last: 3129 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "077.01 neon ... helium" filename: 077.01_1.00_neon--helium first: 3130 last: 3134 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "078.01 neon ... neon" filename: 078.01_1.00_neon--neon first: 3135 last: 3139 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "079.01 borane(H) ... argon" filename: 079.01_1.00_borane_H--argon first: 3140 last: 3144 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "079.02 dihydrogen ... argon" filename: 079.02_1.00_dihydrogen--argon first: 3145 last: 3149 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "079.03 ethyne(H) ... argon" filename: 079.03_1.00_ethyne_H--argon first: 3150 last: 3154 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "079.04 hydrogen fluoride ... argon" filename: 079.04_1.00_hydrogen_fluoride--argon first: 3155 last: 3159 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "079.05 methane(H) ... argon" filename: 079.05_1.00_methane_H--argon first: 3160 last: 3164 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "080.01 benzene ... argon" filename: 080.01_1.00_benzene--argon first: 3165 last: 3169 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "080.02 ethene ... argon" filename: 080.02_1.00_ethene--argon first: 3170 last: 3174 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "080.03 ethyne(C) ... argon" filename: 080.03_1.00_ethyne_C--argon first: 3175 last: 3179 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "080.04 methane(C) ... argon" filename: 080.04_1.00_methane_C--argon first: 3180 last: 3184 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "081.01 argon ... ammonia" filename: 081.01_1.00_argon--ammonia first: 3185 last: 3189 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "081.02 hydrogen cyanide ... argon" filename: 081.02_1.00_hydrogen_cyanide--argon first: 3190 last: 3194 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "081.03 methylamine ... argon" filename: 081.03_1.00_methylamine--argon first: 3195 last: 3199 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "081.04 nitromethane ... argon" filename: 081.04_1.00_nitromethane--argon first: 3200 last: 3204 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "081.05 pyridine ... argon" filename: 081.05_1.00_pyridine--argon first: 3205 last: 3209 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "082.01 argon ... acetone" filename: 082.01_1.00_argon--acetone first: 3210 last: 3214 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "082.02 furan ... argon" filename: 082.02_1.00_furan--argon first: 3215 last: 3219 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "082.03 methanol ... argon" filename: 082.03_1.00_methanol--argon first: 3220 last: 3224 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "082.04 water ... argon" filename: 082.04_1.00_water--argon first: 3225 last: 3229 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "083.01 argon ... CH3PCH2" filename: 083.01_1.00_argon--CH3PCH2 first: 3230 last: 3234 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "083.02 phosphine ... argon" filename: 083.02_1.00_phosphine--argon first: 3235 last: 3239 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "083.03 trimethylphosphine ... argon" filename: 083.03_1.00_trimethylphosphine--argon first: 3240 last: 3244 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "084.01 hydrogen sulfide ... argon" filename: 084.01_1.00_hydrogen_sulfide--argon first: 3245 last: 3249 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "084.02 methanethiol ... argon" filename: 084.02_1.00_methanethiol--argon first: 3250 last: 3254 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "084.03 thioacetone ... argon" filename: 084.03_1.00_thioacetone--argon first: 3255 last: 3259 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "084.04 thiophene ... argon" filename: 084.04_1.00_thiophene--argon first: 3260 last: 3264 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "085.01 cyanogen fluoride ... argon" filename: 085.01_1.00_cyanogen_fluoride--argon first: 3265 last: 3269 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "085.02 methylfluoride ... argon" filename: 085.02_1.00_methylfluoride--argon first: 3270 last: 3274 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "086.01 cyanogen chloride ... argon" filename: 086.01_1.00_cyanogen_chloride--argon first: 3275 last: 3279 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "086.02 methylchloride ... argon" filename: 086.02_1.00_methylchloride--argon first: 3280 last: 3284 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "087.01 cyanogen bromide ... argon" filename: 087.01_1.00_cyanogen_bromide--argon first: 3285 last: 3289 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "087.02 methylbromide ... argon" filename: 087.02_1.00_methylbromide--argon first: 3290 last: 3294 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "088.01 cyanogen iodide ... argon" filename: 088.01_1.00_cyanogen_iodide--argon first: 3295 last: 3299 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "088.02 methyliodide ... argon" filename: 088.02_1.00_methyliodide--argon first: 3300 last: 3304 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "089.01 helium ... argon" filename: 089.01_1.00_helium--argon first: 3305 last: 3309 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "090.01 neon ... argon" filename: 090.01_1.00_neon--argon first: 3310 last: 3314 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "091.01 argon ... argon" filename: 091.01_1.00_argon--argon first: 3315 last: 3319 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "092.01 krypton ... borane(H)" filename: 092.01_1.00_krypton--borane_H first: 3320 last: 3324 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "092.02 krypton ... dihydrogen" filename: 092.02_1.00_krypton--dihydrogen first: 3325 last: 3329 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "092.03 krypton ... ethyne(H)" filename: 092.03_1.00_krypton--ethyne_H first: 3330 last: 3334 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "092.04 krypton ... hydrogen fluoride" filename: 092.04_1.00_krypton--hydrogen_fluoride first: 3335 last: 3339 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "092.05 methane(H) ... krypton" filename: 092.05_1.00_methane_H--krypton first: 3340 last: 3344 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "093.01 krypton ... benzene" filename: 093.01_1.00_krypton--benzene first: 3345 last: 3349 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "093.02 krypton ... ethene" filename: 093.02_1.00_krypton--ethene first: 3350 last: 3354 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "093.03 krypton ... ethyne(C)" filename: 093.03_1.00_krypton--ethyne_C first: 3355 last: 3359 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "093.04 methane(C) ... krypton" filename: 093.04_1.00_methane_C--krypton first: 3360 last: 3364 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "094.01 krypton ... ammonia" filename: 094.01_1.00_krypton--ammonia first: 3365 last: 3369 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "094.02 krypton ... hydrogen cyanide" filename: 094.02_1.00_krypton--hydrogen_cyanide first: 3370 last: 3374 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "094.03 methylamine ... krypton" filename: 094.03_1.00_methylamine--krypton first: 3375 last: 3379 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "094.04 nitromethane ... krypton" filename: 094.04_1.00_nitromethane--krypton first: 3380 last: 3384 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "094.05 pyridine ... krypton" filename: 094.05_1.00_pyridine--krypton first: 3385 last: 3389 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "095.01 krypton ... acetone" filename: 095.01_1.00_krypton--acetone first: 3390 last: 3394 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "095.02 krypton ... furan" filename: 095.02_1.00_krypton--furan first: 3395 last: 3399 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "095.03 methanol ... krypton" filename: 095.03_1.00_methanol--krypton first: 3400 last: 3404 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "095.04 water ... krypton" filename: 095.04_1.00_water--krypton first: 3405 last: 3409 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "096.01 krypton ... CH3PCH2" filename: 096.01_1.00_krypton--CH3PCH2 first: 3410 last: 3414 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "096.02 phosphine ... krypton" filename: 096.02_1.00_phosphine--krypton first: 3415 last: 3419 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "096.03 trimethylphosphine ... krypton" filename: 096.03_1.00_trimethylphosphine--krypton first: 3420 last: 3424 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "097.01 krypton ... hydrogen sulfide" filename: 097.01_1.00_krypton--hydrogen_sulfide first: 3425 last: 3429 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "097.02 methanethiol ... krypton" filename: 097.02_1.00_methanethiol--krypton first: 3430 last: 3434 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "097.03 thioacetone ... krypton" filename: 097.03_1.00_thioacetone--krypton first: 3435 last: 3439 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "097.04 thiophene ... krypton" filename: 097.04_1.00_thiophene--krypton first: 3440 last: 3444 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "098.01 krypton ... cyanogen fluoride" filename: 098.01_1.00_krypton--cyanogen_fluoride first: 3445 last: 3449 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "098.02 methylfluoride ... krypton" filename: 098.02_1.00_methylfluoride--krypton first: 3450 last: 3454 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "099.01 methylchloride ... krypton" filename: 099.01_1.00_methylchloride--krypton first: 3455 last: 3459 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "099.02 krypton ... cyanogen chloride" filename: 099.02_1.00_krypton--cyanogen_chloride first: 3460 last: 3464 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "100.01 krypton ... cyanogen bromide" filename: 100.01_1.00_krypton--cyanogen_bromide first: 3465 last: 3469 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "100.02 methylbromide ... krypton" filename: 100.02_1.00_methylbromide--krypton first: 3470 last: 3474 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "101.01 krypton ... cyanogen iodide" filename: 101.01_1.00_krypton--cyanogen_iodide first: 3475 last: 3479 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "101.02 methyliodide ... krypton" filename: 101.02_1.00_methyliodide--krypton first: 3480 last: 3484 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "102.01 krypton ... helium" filename: 102.01_1.00_krypton--helium first: 3485 last: 3489 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "103.01 neon ... krypton" filename: 103.01_1.00_neon--krypton first: 3490 last: 3494 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "104.01 krypton ... argon" filename: 104.01_1.00_krypton--argon first: 3495 last: 3499 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "105.01 krypton ... krypton" filename: 105.01_1.00_krypton--krypton first: 3500 last: 3504 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "106.01 xenon ... borane(H)" filename: 106.01_1.00_xenon--borane_H first: 3505 last: 3509 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "106.02 xenon ... dihydrogen" filename: 106.02_1.00_xenon--dihydrogen first: 3510 last: 3514 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "106.03 xenon ... ethyne(H)" filename: 106.03_1.00_xenon--ethyne_H first: 3515 last: 3519 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "106.04 xenon ... hydrogen fluoride" filename: 106.04_1.00_xenon--hydrogen_fluoride first: 3520 last: 3524 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "106.05 xenon ... methane(H)" filename: 106.05_1.00_xenon--methane_H first: 3525 last: 3529 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "107.01 xenon ... benzene" filename: 107.01_1.00_xenon--benzene first: 3530 last: 3534 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "107.02 xenon ... ethene" filename: 107.02_1.00_xenon--ethene first: 3535 last: 3539 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "107.03 xenon ... ethyne(C)" filename: 107.03_1.00_xenon--ethyne_C first: 3540 last: 3544 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "107.04 xenon ... methane(C)" filename: 107.04_1.00_xenon--methane_C first: 3545 last: 3549 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "108.01 xenon ... ammonia" filename: 108.01_1.00_xenon--ammonia first: 3550 last: 3554 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "108.02 xenon ... hydrogen cyanide" filename: 108.02_1.00_xenon--hydrogen_cyanide first: 3555 last: 3559 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "108.03 xenon ... methylamine" filename: 108.03_1.00_xenon--methylamine first: 3560 last: 3564 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "108.04 xenon ... nitromethane" filename: 108.04_1.00_xenon--nitromethane first: 3565 last: 3569 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "108.05 xenon ... pyridine" filename: 108.05_1.00_xenon--pyridine first: 3570 last: 3574 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "109.01 xenon ... acetone" filename: 109.01_1.00_xenon--acetone first: 3575 last: 3579 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "109.02 xenon ... furan" filename: 109.02_1.00_xenon--furan first: 3580 last: 3584 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "109.03 xenon ... methanol" filename: 109.03_1.00_xenon--methanol first: 3585 last: 3589 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "109.04 xenon ... water" filename: 109.04_1.00_xenon--water first: 3590 last: 3594 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "110.01 xenon ... CH3PCH2" filename: 110.01_1.00_xenon--CH3PCH2 first: 3595 last: 3599 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "110.02 xenon ... phosphine" filename: 110.02_1.00_xenon--phosphine first: 3600 last: 3604 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "110.03 xenon ... trimethylphosphine" filename: 110.03_1.00_xenon--trimethylphosphine first: 3605 last: 3609 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "111.01 xenon ... hydrogen sulfide" filename: 111.01_1.00_xenon--hydrogen_sulfide first: 3610 last: 3614 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "111.02 xenon ... methanethiol" filename: 111.02_1.00_xenon--methanethiol first: 3615 last: 3619 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "111.03 xenon ... thioacetone" filename: 111.03_1.00_xenon--thioacetone first: 3620 last: 3624 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "111.04 xenon ... thiophene" filename: 111.04_1.00_xenon--thiophene first: 3625 last: 3629 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "112.01 xenon ... cyanogen fluoride" filename: 112.01_1.00_xenon--cyanogen_fluoride first: 3630 last: 3634 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "112.02 xenon ... methylfluoride" filename: 112.02_1.00_xenon--methylfluoride first: 3635 last: 3639 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "113.01 xenon ... cyanogen chloride" filename: 113.01_1.00_xenon--cyanogen_chloride first: 3640 last: 3644 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "113.02 xenon ... methylchloride" filename: 113.02_1.00_xenon--methylchloride first: 3645 last: 3649 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "114.01 xenon ... cyanogen bromide" filename: 114.01_1.00_xenon--cyanogen_bromide first: 3650 last: 3654 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "114.02 xenon ... methylbromide" filename: 114.02_1.00_xenon--methylbromide first: 3655 last: 3659 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "115.01 xenon ... cyanogen iodide" filename: 115.01_1.00_xenon--cyanogen_iodide first: 3660 last: 3664 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "115.02 xenon ... methyliodide" filename: 115.02_1.00_xenon--methyliodide first: 3665 last: 3669 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "116.01 xenon ... helium" filename: 116.01_1.00_xenon--helium first: 3670 last: 3674 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "117.01 xenon ... neon" filename: 117.01_1.00_xenon--neon first: 3675 last: 3679 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "118.01 xenon ... argon" filename: 118.01_1.00_xenon--argon first: 3680 last: 3684 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "119.01 xenon ... krypton" filename: 119.01_1.00_xenon--krypton first: 3685 last: 3689 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "120.01 xenon ... xenon" filename: 120.01_1.00_xenon--xenon first: 3690 last: 3694 x_values: [ 1.0, 1.05, 1.1, 1.15, 1.25 ] #=============================================================================== # Alternative data #=============================================================================== alternative_reference: # The following values are the components of the benchmark calculations # Calculated in Turbomole, with RI in correlation part, CP-corrected # HF energies "HF/aTZ": - [ 4.6454, 3.5708, 2.7393, 2.0995, 1.2277 ] - [ 4.4653, 3.4343, 2.6326, 2.0119, 1.1634 ] - [ 4.2472, 3.3086, 2.5779, 2.0096, 1.2244 ] - [ 5.2266, 3.9671, 2.9909, 2.2364, 1.2086 ] - [ 4.4331, 3.4852, 2.7514, 2.1818, 1.3977 ] - [ 4.6141, 3.8237, 3.2045, 2.7155, 2.0123 ] - [ 7.3760, 5.5917, 4.1865, 3.0848, 1.5529 ] - [ 5.4721, 4.4252, 3.6022, 2.9542, 2.0354 ] - [ 4.2173, 3.6789, 3.2368, 2.8690, 2.2953 ] - [ 3.2491, 2.8824, 2.5692, 2.2999, 1.8642 ] - [ 4.9723, 3.8344, 2.9510, 2.2652, 1.3264 ] - [ 4.6344, 3.6034, 2.8012, 2.1774, 1.3170 ] - [ 5.0960, 3.9825, 3.1166, 2.4447, 1.5192 ] - [ 6.3517, 5.0481, 4.0244, 3.2212, 2.0922 ] - [ 5.1822, 4.0304, 3.1335, 2.4344, 1.4700 ] - [ 6.9987, 5.1220, 3.7430, 2.7321, 1.4615 ] - [ 5.7234, 4.0833, 2.8826, 2.0110, 0.9314 ] - [ 5.3371, 3.9029, 2.8535, 2.0877, 1.1246 ] - [ 4.9656, 3.5446, 2.5041, 1.7483, 0.8106 ] - [ 5.0320, 3.6362, 2.6242, 1.8957, 0.9940 ] - [ 4.6274, 3.2547, 2.2623, 1.5522, 0.6871 ] - [ 8.3095, 5.7447, 3.8548, 2.4729, 0.7525 ] - [ 6.4705, 4.3785, 2.8529, 1.7503, 0.4051 ] - [ 6.0179, 3.9910, 2.5307, 1.4893, 0.2468 ] - [ 9.6890, 6.2460, 3.6827, 1.7924, -0.5707 ] - [ 8.7317, 5.4378, 2.9941, 1.2121, -0.9847 ] - [ 7.9126, 4.7789, 2.4886, 0.8366, -1.1437 ] - [ 4.4012, 3.1937, 2.3103, 1.6691, 0.8666 ] - [ 3.9527, 2.8453, 2.0358, 1.4493, 0.7192 ] - [ 4.9832, 3.5396, 2.4811, 1.7122, 0.7610 ] - [ 5.7709, 3.9723, 2.6406, 1.6641, 0.4486 ] - [ 7.6422, 5.5537, 4.0120, 2.8791, 1.4463 ] - [ 5.9480, 4.3007, 3.0913, 2.2069, 1.0964 ] - [ 5.4892, 3.9123, 2.7696, 1.9451, 0.9297 ] - [ 4.6621, 3.3812, 2.4426, 1.7559, 0.8966 ] - [ 14.3949, 9.9667, 6.8826, 4.7576, 2.2936 ] - [ 9.7958, 6.8166, 4.7566, 3.3333, 1.6851 ] - [ 7.1340, 5.0634, 3.6150, 2.6013, 1.3911 ] - [ 8.9705, 6.1829, 4.2547, 2.9258, 1.3997 ] - [ 6.4631, 4.4673, 3.1068, 2.1795, 1.1144 ] - [ 5.8145, 4.0086, 2.7937, 1.9788, 1.0539 ] - [ 8.2114, 5.5398, 3.7282, 2.5047, 1.1282 ] - [ 5.8325, 3.9649, 2.6980, 1.8378, 0.8624 ] - [ 5.3509, 3.5765, 2.3919, 1.6025, 0.7271 ] - [ 4.7643, 3.1461, 2.0745, 1.3670, 0.5942 ] - [ 4.4637, 3.2420, 2.3636, 1.7332, 0.9564 ] - [ 4.8459, 3.2951, 2.1644, 1.3525, 0.3696 ] - [ 5.8886, 3.1990, 1.2349, -0.1666, -1.8146 ] - [ 3.9649, 2.8060, 1.9917, 1.4226, 0.7489 ] - [ 3.8722, 2.5492, 1.6201, 0.9747, 0.2335 ] - [ 4.9113, 2.6733, 1.0853, -0.0174, -1.2523 ] - [ 6.2719, 1.0635, -2.7538, -5.5165, -8.7702 ] - [ 6.2616, 2.3048, -0.5761, -2.6301, -5.0111 ] - [ 5.3563, 3.7026, 2.5056, 1.6501, 0.6148 ] - [ 4.4147, 2.9798, 1.9706, 1.2668, 0.4487 ] - [ 5.0507, 3.6944, 2.7085, 1.9949, 1.1062 ] - [ 5.5355, 3.8415, 2.5911, 1.6794, 0.5538 ] - [ 6.9705, 4.0489, 1.8958, 0.3336, -1.5489 ] - [ 7.3673, 1.7880, -2.3164, -5.2925, -8.8539 ] - [ 6.0560, 4.2430, 2.9220, 1.9662, 0.7933 ] - [ 5.5925, 3.8734, 2.6534, 1.7937, 0.7752 ] - [ 4.5242, 3.2168, 2.2910, 1.6371, 0.8498 ] - [ 5.7395, 4.2597, 3.1944, 2.4267, 1.4644 ] - [ 5.2676, 4.1235, 3.2760, 2.6428, 1.7968 ] - [ 5.6209, 3.9930, 2.8307, 2.0057, 1.0102 ] - [ 5.2022, 3.7968, 2.7789, 2.0463, 1.1365 ] - [ 5.6003, 3.8614, 2.5884, 1.6656, 0.5366 ] - [ 7.2982, 4.2966, 2.0859, 0.4789, -1.4497 ] - [ 8.0228, 2.4482, -1.6725, -4.6625, -8.2456 ] - [ 6.2714, 4.3846, 3.0100, 2.0209, 0.8108 ] - [ 6.4951, 4.7558, 3.5651, 2.7487, 1.7806 ] - [ 4.8647, 3.6222, 2.7528, 2.1366, 1.3729 ] - [ 4.4698, 3.3021, 2.4967, 1.9350, 1.2481 ] - [ 6.0361, 4.3606, 3.2361, 2.4789, 1.6068 ] - [ 4.5383, 3.2884, 2.4394, 1.8595, 1.1716 ] - [ 4.2423, 3.0489, 2.2521, 1.7130, 1.0852 ] - [ 4.1768, 2.8132, 1.9024, 1.2970, 0.6219 ] - [ 4.0211, 2.6389, 1.7328, 1.1425, 0.5097 ] - [ 7.7127, 5.6500, 4.2273, 3.2394, 2.0619 ] - [ 5.4586, 4.0647, 3.0818, 2.3834, 1.5145 ] - [ 5.0271, 3.7164, 2.8077, 2.1696, 1.3832 ] - [ 4.8458, 3.2899, 2.2412, 1.5377, 0.7442 ] - [ 11.3628, 7.5501, 5.0567, 3.4318, 1.6790 ] - [ 8.1412, 5.2614, 3.3763, 2.1504, 0.8496 ] - [ 7.3748, 4.8928, 3.2753, 2.2251, 1.0957 ] - [ 6.2834, 3.9594, 2.4528, 1.4905, 0.4980 ] - [ 10.1512, 7.3739, 5.4428, 4.1019, 2.5086 ] - [ 6.2336, 4.5955, 3.4476, 2.6402, 1.6477 ] - [ 5.6083, 4.0286, 2.9487, 2.2083, 1.3310 ] - [ 5.2845, 3.5786, 2.4284, 1.6563, 0.7901 ] - [ 2.8442, 2.3637, 1.9933, 1.7004, 1.2706 ] - [ 2.9828, 2.4934, 2.1284, 1.8462, 1.4359 ] - [ 3.0684, 2.5774, 2.2264, 1.9626, 1.5858 ] - [ 3.1415, 2.5848, 2.1616, 1.8321, 1.3556 ] - [ 3.2478, 2.6698, 2.2485, 1.9298, 1.4792 ] - [ 3.5438, 2.8798, 2.3842, 2.0040, 1.4652 ] - [ 5.6739, 3.0139, 1.3118, 0.2614, -0.7075 ] - [ 5.3160, 2.8330, 1.2841, 0.3454, -0.5006 ] - [ 7.2749, 3.9408, 1.7579, 0.3777, -0.9497 ] - [ 3.2680, 2.6974, 2.2662, 1.9319, 1.4487 ] - [ 3.3398, 2.7555, 2.3323, 2.0141, 1.5657 ] - [ 3.7474, 3.0491, 2.5317, 2.1369, 1.5790 ] - [ 8.3335, 4.6007, 2.1613, 0.6128, -0.8791 ] - [ 3.8677, 3.1656, 2.6445, 2.2464, 1.6819 ] - [ 4.2862, 3.0602, 2.1940, 1.5837, 0.8527 ] - [ 3.7116, 2.3796, 1.4416, 0.7914, 0.0514 ] - [ 4.3654, 2.0133, 0.3478, -0.8083, -2.0949 ] - [ 4.6064, 3.3146, 2.3908, 1.7330, 0.9323 ] - [ 4.2459, 2.8858, 1.9153, 1.2325, 0.4262 ] - [ 5.0766, 3.0128, 1.5426, 0.5154, -0.6512 ] - [ 3.5906, -0.2251, -2.9462, -4.8456, -6.9535 ] - [ 4.4723, 1.2600, -1.0085, -2.5737, -4.2745 ] - [ 4.3412, 2.8841, 1.8565, 1.1408, 0.3145 ] - [ 4.9965, 3.4651, 2.3699, 1.5957, 0.6696 ] - [ 4.7786, 3.4531, 2.5018, 1.8209, 0.9874 ] - [ 4.5515, 3.0543, 1.9775, 1.2113, 0.3002 ] - [ 5.3375, 2.8569, 1.0673, -0.1972, -1.6519 ] - [ 4.6289, 0.4122, -2.6228, -4.7547, -7.1449 ] - [ 5.1187, 3.5093, 2.3533, 1.5320, 0.5527 ] - [ 4.3461, 3.1217, 2.2496, 1.6300, 0.8794 ] - [ 4.1423, 2.7482, 1.7518, 1.0496, 0.2278 ] - [ 4.7073, 2.4143, 0.7767, -0.3673, -1.6565 ] - [ 4.1854, 0.2991, -2.4768, -4.4239, -6.5798 ] - [ 4.6235, 3.1354, 2.0780, 1.3330, 0.4562 ] - [ 6.9204, 5.0965, 3.8630, 3.0208, 2.0333 ] - [ 5.0722, 3.7591, 2.8594, 2.2362, 1.4806 ] - [ 4.6653, 3.4317, 2.6017, 2.0332, 1.3548 ] - [ 8.9102, 6.2734, 4.4709, 3.2356, 1.8074 ] - [ 6.0552, 4.3250, 3.1343, 2.3084, 1.3280 ] - [ 5.6212, 3.8780, 2.7079, 1.9184, 1.0219 ] - [ 4.0512, 2.6469, 1.7313, 1.1391, 0.5073 ] - [ 4.7442, 3.1602, 2.1118, 1.4189, 0.6578 ] - [ 7.0729, 5.1481, 3.8343, 2.9314, 1.8711 ] - [ 5.4007, 3.9952, 3.0196, 2.3337, 1.4950 ] - [ 4.8694, 3.6201, 2.7594, 2.1586, 1.4207 ] - [ 4.3989, 2.9297, 1.9593, 1.3193, 0.6185 ] - [ 5.9425, 4.3189, 3.2204, 2.4747, 1.6072 ] - [ 4.8951, 3.6107, 2.7238, 2.1060, 1.3554 ] - [ 4.3242, 3.2038, 2.4384, 1.9082, 1.2619 ] - [ 3.9585, 2.6179, 1.7374, 1.1627, 0.5391 ] - [ 3.2939, 2.8287, 2.4640, 2.1686, 1.7158 ] - [ 4.1101, 3.1251, 2.4444, 1.9611, 1.3471 ] - [ 3.3646, 2.9199, 2.5822, 2.3138, 1.9042 ] - [ 3.9356, 2.9029, 2.2221, 1.7615, 1.2119 ] - [ 3.3054, 2.7462, 2.3232, 1.9941, 1.5141 ] - [ 3.3851, 2.8013, 2.3824, 2.0678, 1.6244 ] - [ 3.6147, 3.0612, 2.6384, 2.3043, 1.8063 ] - [ 4.6667, 3.5119, 2.7167, 2.1565, 1.4519 ] - [ 3.7031, 3.0290, 2.5308, 2.1504, 1.6100 ] - [ 5.2970, 2.6720, 1.0373, 0.0536, -0.8131 ] - [ 6.3285, 3.3994, 1.5521, 0.4265, -0.5993 ] - [ 5.4145, 2.8247, 1.1974, 0.2081, -0.6825 ] - [ 3.6696, 3.1212, 2.7059, 2.3789, 1.8909 ] - [ 4.8642, 3.6750, 2.8586, 2.2831, 1.5592 ] - [ 3.9094, 3.1790, 2.6508, 2.2545, 1.7035 ] - [ 2.9830, 2.5009, 2.1319, 1.8412, 1.4110 ] - [ 3.0703, 2.5788, 2.2201, 1.9460, 1.5486 ] - [ 3.3148, 2.7398, 2.3099, 1.9774, 1.4974 ] - [ 4.7083, 2.4857, 1.1105, 0.2822, -0.4519 ] - [ 3.4652, 2.8544, 2.4073, 2.0676, 1.5843 ] - [ 3.6544, 3.2506, 2.9222, 2.6461, 2.1997 ] - [ 4.3052, 3.2624, 2.5674, 2.0914, 1.5051 ] - [ 4.9293, 3.5322, 2.6071, 1.9845, 1.2535 ] - [ 3.6638, 3.1326, 2.7320, 2.4164, 1.9417 ] - [ 4.5091, 3.3174, 2.5235, 1.9839, 1.3362 ] - [ 3.6067, 2.9862, 2.5287, 2.1781, 1.6738 ] - [ 3.3326, 2.8863, 2.5406, 2.2624, 1.8327 ] - [ 4.1456, 3.0625, 2.3447, 1.8572, 1.2696 ] - [ 3.2676, 2.7352, 2.3375, 2.0285, 1.5760 ] - [ 2.9881, 2.5267, 2.1770, 1.9016, 1.4911 ] - [ 5.4283, 3.8322, 2.7036, 1.9117, 0.9663 ] - [ 5.2456, 3.5902, 2.4203, 1.6000, 0.6376 ] - [ 6.9121, 4.3773, 2.5844, 1.3378, -0.0814 ] - [ 9.6084, 5.2809, 2.1725, -0.0153, -2.5180 ] - [ 6.2900, 4.3733, 3.0127, 2.0526, 0.9112 ] - [ 5.1382, 3.6184, 2.5466, 1.7951, 0.9028 ] - [ 4.9718, 3.3940, 2.2795, 1.5024, 0.5941 ] - [ 6.3943, 4.0187, 2.3528, 1.2017, -0.0956 ] - [ 9.0578, 4.9237, 1.9696, -0.0912, -2.4265 ] - [ 5.8091, 4.0194, 2.7547, 1.8667, 0.8185 ] - [ 5.7149, 4.0871, 2.9268, 2.1049, 1.1075 ] - [ 5.8313, 4.0021, 2.6941, 1.7667, 0.6632 ] - [ 7.9357, 4.8813, 2.6972, 1.1589, -0.6191 ] - [ 11.8013, 6.0056, 1.7857, -1.2420, -4.8131 ] - [ 6.9060, 4.8208, 3.3244, 2.2601, 0.9815 ] - [ 10.4174, 7.2271, 5.0546, 3.5874, 1.9185 ] - [ 6.9108, 4.8523, 3.4379, 2.4690, 1.3440 ] - [ 6.3237, 4.4276, 3.1401, 2.2666, 1.2617 ] - [ 6.0238, 4.0254, 2.6869, 1.7943, 0.8076 ] - [ 9.1158, 6.2917, 4.3734, 3.0818, 1.6209 ] - [ 6.3281, 4.4012, 3.0890, 2.1993, 1.1750 ] - [ 5.8643, 4.0399, 2.8132, 1.9915, 1.0599 ] - [ 5.5538, 3.6953, 2.4566, 1.6344, 0.7303 ] - [ 11.4129, 8.1173, 5.8368, 4.2660, 2.4313 ] - [ 6.9259, 4.9689, 3.6140, 2.6710, 1.5490 ] - [ 6.3451, 4.5166, 3.2673, 2.4096, 1.3998 ] - [ 6.2249, 4.2147, 2.8556, 1.9391, 0.9070 ] - [ 4.6165, 3.4478, 2.6475, 2.0911, 1.4027 ] - [ 4.3318, 3.1706, 2.4036, 1.8893, 1.2825 ] - [ 5.5125, 4.0640, 3.0719, 2.3850, 1.5474 ] - [ 4.5046, 3.3292, 2.5263, 1.9704, 1.2894 ] - [ 4.2584, 3.0704, 2.2896, 1.7665, 1.1589 ] - [ 5.2389, 3.8401, 2.8849, 2.2228, 1.4188 ] - [ 7.6070, 4.5970, 2.6612, 1.4377, 0.2244 ] - [ 6.0960, 4.4527, 3.3375, 2.5708, 1.6513 ] - [ 5.5882, 4.0734, 3.0457, 2.3386, 1.4890 ] - [ 4.0755, 3.2147, 2.5964, 2.1391, 1.5232 ] - [ 4.1259, 3.2091, 2.5766, 2.1266, 1.5443 ] - [ 4.9031, 3.8066, 3.0275, 2.4602, 1.7127 ] - [ 9.6906, 5.9442, 3.4603, 1.8510, 0.1911 ] - [ 5.2828, 4.0865, 3.2422, 2.6332, 1.8406 ] - [ 8.7627, 5.3140, 3.0630, 1.6226, 0.1672 ] - [ 4.9789, 3.7498, 2.9242, 2.3573, 1.6651 ] - [ 6.1272, 4.2641, 3.0199, 2.1862, 1.2364 ] - [ 5.3702, 3.9745, 3.0273, 2.3721, 1.5785 ] - [ 4.8514, 3.6031, 2.7673, 2.1962, 1.5067 ] - [ 5.5785, 3.8893, 2.7654, 2.0115, 1.1484 ] - [ 5.2085, 3.8101, 2.8644, 2.2149, 1.4341 ] - [ 4.6472, 3.7405, 3.0940, 2.6172, 1.9666 ] - [ 6.2033, 4.4996, 3.3368, 2.5347, 1.5714 ] - [ 5.0717, 3.9498, 3.1586, 2.5861, 1.8349 ] - [ 4.6996, 3.4998, 2.6890, 2.1299, 1.4481 ] - [ 4.6530, 3.4142, 2.5803, 2.0092, 1.3230 ] - [ 4.3738, 3.4439, 2.7842, 2.3034, 1.6636 ] - [ 6.6327, 4.5508, 3.1794, 2.2729, 1.2615 ] - [ 6.1653, 4.2047, 2.9152, 2.0681, 1.1272 ] - [ 5.8540, 3.9690, 2.7350, 1.9246, 1.0306 ] - [ 6.6730, 4.7350, 3.4373, 2.5589, 1.5397 ] - [ 6.1515, 4.3364, 3.1226, 2.3070, 1.3630 ] - [ 6.3096, 4.6715, 3.5489, 2.7644, 1.7992 ] - [ 5.1736, 3.5966, 2.4927, 1.7266, 0.8285 ] - [ 4.5681, 3.1227, 2.1139, 1.4159, 0.6087 ] - [ 5.6542, 3.7065, 2.3532, 1.4245, 0.3730 ] - [ 6.8347, 4.1527, 2.2899, 1.0136, -0.4086 ] - [ 5.4603, 3.7727, 2.5892, 1.7655, 0.8018 ] - 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[ 5.7224, 3.5059, 2.0664, 1.1385, 0.1694 ] - [ 6.6345, 3.9258, 2.2564, 1.2353, 0.2507 ] - [ 6.5953, 4.0248, 2.4399, 1.4719, 0.5458 ] - [ 6.6696, 4.1719, 2.6214, 1.6693, 0.7387 ] - [ 6.4960, 3.9994, 2.4208, 1.4259, 0.4096 ] - [ 6.6928, 3.9211, 2.2165, 1.1770, 0.1813 ] - [ 6.6817, 4.1418, 2.5696, 1.6074, 0.6733 ] - [ 6.5859, 4.0885, 2.5108, 1.5162, 0.4961 ] - [ 5.7473, 3.8880, 2.6094, 1.7357, 0.7411 ] - [ 5.0784, 3.4737, 2.3694, 1.6150, 0.7542 ] - [ 6.4409, 4.4875, 3.1472, 2.2286, 1.1753 ] - [ 7.8692, 5.4734, 3.8404, 2.7316, 1.4877 ] - [ 6.2292, 4.2678, 2.9135, 1.9828, 0.9123 ] - [ 5.7892, 4.0087, 2.7724, 1.9167, 0.9189 ] - [ 5.3971, 3.6520, 2.4407, 1.6094, 0.6552 ] - [ 7.1124, 4.5456, 2.7786, 1.5745, 0.2415 ] - [ 9.5091, 5.4313, 2.6203, 0.7276, -1.3137 ] - [ 6.4502, 4.4100, 2.9930, 2.0139, 0.8813 ] - [ 11.5747, 7.2091, 4.3312, 2.4684, 0.5265 ] - [ 7.9544, 5.0452, 3.1325, 1.8922, 0.5853 ] - [ 7.3033, 4.5195, 2.7229, 1.5750, 0.3982 ] - [ 6.4214, 4.0854, 2.5803, 1.6167, 0.6160 ] - [ 11.1073, 7.5456, 5.1725, 3.6019, 1.8620 ] - [ 7.4019, 5.0335, 3.4562, 2.4088, 1.2354 ] - [ 6.5637, 4.4997, 3.1402, 2.2391, 1.2269 ] - [ 6.1300, 3.9718, 2.5709, 1.6646, 0.7022 ] - [ 6.2229, 3.5811, 1.8955, 0.8403, -0.1857 ] - [ 5.3964, 2.9630, 1.4536, 0.5412, -0.3020 ] - [ 7.7603, 4.6805, 2.6776, 1.3960, 0.0990 ] - [ 5.1135, 3.5940, 2.5885, 1.9180, 1.1447 ] - [ 4.8271, 3.2850, 2.2956, 1.6577, 0.9584 ] - [ 6.4553, 4.4855, 3.1766, 2.3004, 1.2997 ] - [ 8.1003, 5.4338, 3.7642, 2.7201, 1.6496 ] - [ 8.2956, 4.5479, 2.1912, 0.7449, -0.6102 ] - [ 8.7638, 5.3113, 3.0582, 1.6156, 0.1550 ] - [ 7.0898, 4.8522, 3.3787, 2.4041, 1.3154 ] - [ 5.8701, 3.1012, 1.3781, 0.3371, -0.6137 ] - [ 6.8956, 4.2178, 2.5135, 1.4412, 0.3677 ] - [ 6.7595, 3.9304, 2.1266, 0.9993, -0.0991 ] - [ 5.2263, 3.6251, 2.5919, 1.9190, 1.1704 ] - [ 6.6859, 4.4263, 2.9573, 2.0037, 0.9753 ] - [ 5.5322, 3.8666, 2.7736, 2.0474, 1.2172 ] - [ 5.5335, 3.0739, 1.5364, 0.5923, -0.2937 ] - [ 4.8405, 3.4027, 2.4642, 1.8420, 1.1290 ] - [ 7.9635, 4.8514, 2.8670, 1.6230, 0.3911 ] - [ 7.4327, 4.9234, 3.2898, 2.2292, 1.0865 ] - [ 7.3045, 4.4215, 2.5924, 1.4515, 0.3299 ] - [ 6.6934, 4.4196, 2.9503, 2.0005, 0.9811 ] - [ 9.0835, 5.5097, 3.1961, 1.7258, 0.2500 ] - [ 7.9730, 5.4291, 3.7519, 2.6422, 1.4047 ] - [ 6.7919, 4.0584, 2.3583, 1.3184, 0.3120 ] - [ 7.3792, 4.4292, 2.5873, 1.4517, 0.3491 ] - [ 6.6129, 4.2665, 2.7819, 1.8431, 0.8686 ] - [ 6.9312, 4.5178, 2.9762, 1.9934, 0.9587 ] - [ 7.4122, 4.3706, 2.4699, 1.2999, 0.1718 ] - [ 7.5614, 4.8553, 3.1381, 2.0542, 0.9431 ] - [ 7.5074, 4.5738, 2.7331, 1.5944, 0.4783 ] - [ 7.4748, 4.7789, 3.0652, 1.9799, 0.8588 ] - [ 6.8641, 4.1872, 2.4998, 1.4431, 0.3905 ] - [ 6.7146, 4.4884, 3.0399, 2.1032, 1.1013 ] - [ 6.9787, 4.0967, 2.2855, 1.1705, 0.1111 ] - [ 6.5661, 4.1386, 2.5490, 1.5107, 0.4083 ] - [ 7.6060, 4.5110, 2.5896, 1.4075, 0.2635 ] - [ 7.6877, 4.8903, 3.1343, 2.0372, 0.9389 ] - [ 7.3917, 4.5094, 2.7206, 1.6211, 0.5608 ] - [ 7.2583, 4.5411, 2.8085, 1.7126, 0.5798 ] - [ 7.6092, 4.4721, 2.5275, 1.3394, 0.1970 ] - [ 7.5412, 4.7453, 3.0012, 1.9211, 0.8489 ] - [ 7.3200, 4.5061, 2.7633, 1.6924, 0.6544 ] - [ 7.2132, 4.5221, 2.8170, 1.7392, 0.6293 ] - [ 8.4381, 4.9619, 2.8061, 1.4830, 0.2109 ] - [ 8.1257, 5.0667, 3.1554, 1.9750, 0.8129 ] - [ 7.7676, 4.8949, 3.0700, 1.9174, 0.7317 ] - [ 3.0742, 2.2147, 1.5924, 1.1428, 0.5853 ] - [ 2.9708, 2.1457, 1.5448, 1.1095, 0.5686 ] - [ 3.1767, 2.2816, 1.6317, 1.1637, 0.5850 ] - [ 3.5326, 2.5736, 1.8636, 1.3424, 0.6797 ] - [ 3.1243, 2.2595, 1.6309, 1.1750, 0.6065 ] - [ 2.9289, 1.9804, 1.3350, 0.8976, 0.4029 ] - [ 3.7652, 2.5518, 1.7244, 1.1621, 0.5235 ] - [ 3.4989, 2.4013, 1.6440, 1.1248, 0.5231 ] - [ 3.3240, 2.2443, 1.5109, 1.0163, 0.4569 ] - [ 2.9067, 1.9129, 1.2546, 0.8204, 0.3468 ] - [ 2.7338, 1.7395, 1.1002, 0.6920, 0.2684 ] - [ 2.9962, 1.9794, 1.3054, 0.8591, 0.3689 ] - [ 3.1327, 2.0060, 1.2739, 0.8039, 0.3115 ] - [ 3.0378, 1.9893, 1.2983, 0.8449, 0.3539 ] - [ 2.8065, 1.7783, 1.1199, 0.6999, 0.2649 ] - [ 2.9589, 1.9037, 1.2217, 0.7821, 0.3174 ] - [ 2.9898, 1.9318, 1.2426, 0.7960, 0.3219 ] - [ 2.9027, 1.8666, 1.1943, 0.7606, 0.3029 ] - [ 3.5135, 2.2949, 1.4945, 0.9706, 0.4057 ] - [ 3.5126, 2.2944, 1.4926, 0.9682, 0.4039 ] - [ 3.5216, 2.3233, 1.5298, 1.0042, 0.4302 ] - [ 3.3194, 2.1233, 1.3516, 0.8573, 0.3417 ] - [ 3.3955, 2.1845, 1.3992, 0.8934, 0.3610 ] - [ 3.1420, 2.0069, 1.2758, 0.8076, 0.3197 ] - [ 3.3035, 2.1094, 1.3423, 0.8516, 0.3396 ] - [ 2.8817, 1.8302, 1.1591, 0.7312, 0.2889 ] - [ 2.8942, 1.8967, 1.2433, 0.8151, 0.3498 ] - [ 3.2323, 2.0678, 1.3194, 0.8397, 0.3375 ] - [ 3.1949, 2.0091, 1.2579, 0.7844, 0.3013 ] - [ 3.2628, 2.0601, 1.2958, 0.8112, 0.3155 ] - [ 3.1630, 2.0287, 1.2971, 0.8276, 0.3348 ] - [ 3.4391, 2.1794, 1.3743, 0.8636, 0.3377 ] - [ 3.2868, 2.1095, 1.3509, 0.8633, 0.3502 ] - [ 2.6439, 1.7641, 1.1725, 0.7772, 0.3394 ] - [ 3.5337, 2.4608, 1.7105, 1.1861, 0.5686 ] - [ 3.3202, 2.3085, 1.6012, 1.1082, 0.5271 ] - [ 3.5141, 2.4168, 1.6556, 1.1284, 0.5180 ] - [ 3.6404, 2.4899, 1.6863, 1.1307, 0.4835 ] - [ 3.5343, 2.4610, 1.7093, 1.1853, 0.5679 ] - [ 4.5942, 3.0202, 1.9787, 1.2933, 0.5487 ] - [ 4.2266, 2.8094, 1.8646, 1.2368, 0.5426 ] - [ 3.9489, 2.5694, 1.6698, 1.0827, 0.4542 ] - [ 3.1466, 2.0178, 1.2907, 0.8238, 0.3333 ] - [ 3.3192, 2.0919, 1.3136, 0.8227, 0.3168 ] - [ 3.0756, 1.8680, 1.1280, 0.6762, 0.2354 ] - [ 3.4713, 2.1994, 1.3898, 0.8759, 0.3436 ] - [ 3.4148, 2.0803, 1.2563, 0.7532, 0.2618 ] - [ 3.5681, 2.2372, 1.3990, 0.8708, 0.3321 ] - [ 2.9456, 1.7584, 1.0397, 0.6076, 0.1955 ] - [ 3.1967, 1.9510, 1.1884, 0.7212, 0.2635 ] - [ 3.1395, 1.9141, 1.1623, 0.7010, 0.2488 ] - [ 3.0026, 1.8209, 1.0976, 0.6572, 0.2284 ] - [ 4.2233, 2.6887, 1.7046, 1.0775, 0.4271 ] - [ 4.2110, 2.6792, 1.6991, 1.0743, 0.4256 ] - [ 4.4841, 2.8935, 1.8614, 1.1960, 0.4888 ] - [ 3.7433, 2.3014, 1.4097, 0.8597, 0.3172 ] - [ 3.7917, 2.3433, 1.4418, 0.8854, 0.3300 ] - [ 3.5455, 2.1724, 1.3238, 0.8046, 0.2934 ] - [ 3.8077, 2.3459, 1.4390, 0.8802, 0.3272 ] - [ 3.0366, 1.8267, 1.0955, 0.6556, 0.2327 ] - [ 3.0660, 1.9046, 1.1827, 0.7345, 0.2826 ] - [ 3.6956, 2.2287, 1.3388, 0.8011, 0.2832 ] - [ 3.5891, 2.1950, 1.3379, 0.8135, 0.2986 ] - [ 3.7479, 2.2768, 1.3766, 0.8295, 0.2984 ] - [ 3.6485, 2.2469, 1.3799, 0.8468, 0.3166 ] - [ 4.1289, 2.5365, 1.5507, 0.9447, 0.3472 ] - [ 3.9917, 2.4832, 1.5401, 0.9535, 0.3639 ] - [ 2.6012, 1.6443, 1.0372, 0.6529, 0.2570 ] - [ 2.5659, 1.5212, 0.9013, 0.5336, 0.1867 ] - [ 4.1602, 2.8229, 1.9072, 1.2843, 0.5772 ] - [ 3.8541, 2.6146, 1.7654, 1.1877, 0.5321 ] - [ 4.5222, 3.0414, 2.0312, 1.3477, 0.5799 ] - [ 5.1555, 3.3967, 2.1970, 1.3878, 0.4907 ] - [ 4.3367, 2.9480, 1.9976, 1.3495, 0.6108 ] - [ 6.5682, 4.1997, 2.6691, 1.6858, 0.6583 ] - [ 5.2361, 3.3751, 2.1661, 1.3854, 0.5612 ] - [ 4.8456, 3.0609, 1.9255, 1.2062, 0.4666 ] - [ 4.1208, 2.5829, 1.6104, 1.0014, 0.3823 ] - [ 3.9530, 2.4150, 1.4610, 0.8715, 0.2925 ] - [ 3.7249, 2.2097, 1.2940, 0.7441, 0.2272 ] - [ 4.5215, 2.7966, 1.7144, 1.0407, 0.3671 ] - [ 5.0367, 3.0156, 1.7813, 1.0384, 0.3311 ] - [ 4.6877, 2.8742, 1.7462, 1.0488, 0.3588 ] - [ 3.6785, 2.1409, 1.2194, 0.6743, 0.1725 ] - [ 4.1961, 2.5381, 1.5268, 0.9127, 0.3186 ] - [ 3.9885, 2.3867, 1.4102, 0.8208, 0.2587 ] - [ 3.6261, 2.1481, 1.2564, 0.7224, 0.2191 ] - [ 5.2295, 3.2445, 2.0001, 1.2250, 0.4493 ] - [ 4.9998, 3.0963, 1.9054, 1.1639, 0.4262 ] - [ 5.5040, 3.4492, 2.1483, 1.3290, 0.4959 ] - [ 4.6358, 2.7958, 1.6754, 0.9979, 0.3478 ] - [ 4.8038, 2.9097, 1.7506, 1.0449, 0.3648 ] - [ 4.6585, 2.8090, 1.6784, 0.9962, 0.3408 ] - [ 4.8382, 2.9271, 1.7605, 1.0531, 0.3706 ] - [ 4.3238, 2.6042, 1.5578, 0.9258, 0.3187 ] - [ 4.2529, 2.6310, 1.6216, 0.9949, 0.3669 ] - [ 4.9229, 2.9306, 1.7319, 1.0145, 0.3402 ] - [ 4.8610, 2.9233, 1.7473, 1.0377, 0.3576 ] - [ 4.8932, 2.9155, 1.7253, 1.0138, 0.3421 ] - [ 4.7959, 2.8912, 1.7317, 1.0326, 0.3593 ] - [ 5.3212, 3.1955, 1.9037, 1.1280, 0.3869 ] - [ 5.1300, 3.1111, 1.8774, 1.1260, 0.3996 ] - [ 2.9618, 1.8543, 1.1561, 0.7190, 0.2761 ] - [ 3.0681, 1.8219, 1.0782, 0.6377, 0.2214 ] - [ 3.7860, 2.2203, 1.2948, 0.7530, 0.2517 ] - [ 4.3633, 2.9428, 1.9774, 1.3229, 0.5873 ] - [ 4.0397, 2.7255, 1.8315, 1.2262, 0.5434 ] - [ 4.9122, 3.2908, 2.1889, 1.4461, 0.6168 ] - [ 5.7742, 3.7719, 2.4144, 1.5048, 0.5073 ] - [ 4.6316, 3.1348, 2.1127, 1.4206, 0.6361 ] - [ 7.3426, 4.6696, 2.9450, 1.8454, 0.7060 ] - [ 5.5725, 3.5669, 2.2711, 1.4397, 0.5713 ] - [ 5.0905, 3.1924, 1.9918, 1.2364, 0.4687 ] - [ 4.4933, 2.8098, 1.7473, 1.0822, 0.4110 ] - [ 4.1825, 2.5379, 1.5207, 0.8965, 0.2883 ] - [ 3.9678, 2.3499, 1.3693, 0.7822, 0.2310 ] - [ 5.0115, 3.0891, 1.8853, 1.1365, 0.3904 ] - [ 5.6231, 3.3632, 1.9857, 1.1544, 0.3640 ] - [ 5.1430, 3.1464, 1.9032, 1.1335, 0.3773 ] - [ 3.9050, 2.2610, 1.2778, 0.6965, 0.1639 ] - [ 4.5901, 2.7866, 1.6791, 1.0060, 0.3510 ] - [ 4.3075, 2.5745, 1.5180, 0.8781, 0.2693 ] - [ 3.8368, 2.2701, 1.3213, 0.7536, 0.2205 ] - [ 5.5669, 3.4374, 2.1065, 1.2810, 0.4612 ] - [ 5.1686, 3.1809, 1.9412, 1.1759, 0.4220 ] - [ 5.9167, 3.6881, 2.2785, 1.3971, 0.5080 ] - [ 4.8613, 2.9245, 1.7472, 1.0356, 0.3570 ] - [ 5.0949, 3.0774, 1.8425, 1.0945, 0.3764 ] - [ 5.0221, 3.0209, 1.8014, 1.0645, 0.3601 ] - [ 5.1612, 3.1191, 1.8706, 1.1150, 0.3893 ] - [ 4.7717, 2.8883, 1.7351, 1.0345, 0.3570 ] - [ 4.6387, 2.8758, 1.7725, 1.0875, 0.3993 ] - [ 5.2693, 3.1658, 1.8862, 1.1153, 0.3794 ] - [ 5.2883, 3.1474, 1.8559, 1.0852, 0.3606 ] - [ 5.1693, 3.0711, 1.8082, 1.0560, 0.3507 ] - [ 5.1505, 3.0904, 1.8423, 1.0907, 0.3728 ] - [ 5.5990, 3.3410, 1.9782, 1.1622, 0.3912 ] - [ 5.4714, 3.2970, 1.9747, 1.1756, 0.4084 ] - [ 2.9133, 1.8212, 1.1339, 0.7042, 0.2700 ] - [ 3.2201, 1.9218, 1.1445, 0.6802, 0.2390 ] - [ 4.0229, 2.3620, 1.3786, 0.8012, 0.2678 ] - [ 4.2564, 2.4950, 1.4531, 0.8433, 0.2796 ] - [ 4.9409, 3.3237, 2.2264, 1.4854, 0.6533 ] - [ 4.5624, 3.0717, 2.0575, 1.3739, 0.6047 ] - [ 5.7188, 3.8249, 2.5420, 1.6761, 0.7118 ] - [ 7.0375, 4.5895, 2.9319, 1.8253, 0.6112 ] - [ 5.3099, 3.5879, 2.4132, 1.6174, 0.7195 ] - [ 8.9091, 5.6528, 3.5561, 2.2173, 0.8357 ] - [ 6.4621, 4.1223, 2.6155, 1.6487, 0.6453 ] - [ 5.8552, 3.6684, 2.2817, 1.4104, 0.5284 ] - [ 5.3021, 3.3212, 2.0683, 1.2838, 0.4876 ] - [ 4.9418, 3.0089, 1.8047, 1.0617, 0.3348 ] - [ 4.5511, 2.7020, 1.5770, 0.9001, 0.2616 ] - [ 5.9130, 3.6580, 2.2354, 1.3456, 0.4559 ] - [ 6.8616, 4.1245, 2.4440, 1.4255, 0.4528 ] - [ 6.2447, 3.8474, 2.3388, 1.3968, 0.4632 ] - [ 4.5785, 2.6665, 1.5091, 0.8213, 0.1856 ] - [ 5.4489, 3.3397, 2.0323, 1.2272, 0.4347 ] - [ 5.1331, 3.0935, 1.8360, 1.0668, 0.3277 ] - [ 4.4216, 2.6292, 1.5347, 0.8765, 0.2529 ] - [ 6.4478, 3.9844, 2.4377, 1.4778, 0.5269 ] - [ 5.8680, 3.6048, 2.1956, 1.3258, 0.4696 ] - [ 7.0995, 4.4296, 2.7373, 1.6737, 0.6014 ] - [ 5.5791, 3.3637, 2.0124, 1.1950, 0.4120 ] - [ 5.9574, 3.6100, 2.1661, 1.2881, 0.4416 ] - [ 5.9263, 3.5802, 2.1395, 1.2656, 0.4268 ] - [ 6.0126, 3.6469, 2.1934, 1.3102, 0.4584 ] - [ 5.6773, 3.4693, 2.1023, 1.2634, 0.4416 ] - [ 5.5538, 3.4651, 2.1492, 1.3242, 0.4897 ] - [ 6.1693, 3.6905, 2.1856, 1.2824, 0.4274 ] - [ 6.3551, 3.8369, 2.2977, 1.3641, 0.4663 ] - [ 6.0239, 3.5874, 2.1152, 1.2373, 0.4096 ] - [ 6.1407, 3.6955, 2.2041, 1.3054, 0.4445 ] - [ 6.5057, 3.8857, 2.2977, 1.3482, 0.4495 ] - [ 6.4674, 3.8995, 2.3312, 1.3849, 0.4758 ] - [ 3.1395, 1.9663, 1.2275, 0.7633, 0.2937 ] - [ 3.6567, 2.2052, 1.3247, 0.7948, 0.2840 ] - [ 4.6207, 2.7304, 1.6030, 0.9367, 0.3158 ] - [ 4.7104, 2.7664, 1.6132, 0.9356, 0.3102 ] - [ 5.2970, 3.1077, 1.8112, 1.0491, 0.3457 ] # MP2 correlation energies "corr_MP2/aTZ": - 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[ -1.7198, -1.3159, -1.0107, -0.7801, -0.4725 ] - [ -1.8832, -1.4577, -1.1333, -0.8852, -0.5484 ] - [ -1.7720, -1.3596, -1.0486, -0.8132, -0.4984 ] - [ -1.7120, -1.3421, -1.0549, -0.8321, -0.5247 ] - [ -1.6681, -1.3076, -1.0271, -0.8096, -0.5076 ] - [ -1.9591, -1.5110, -1.1689, -0.9080, -0.5559 ] - [ -1.9183, -1.4733, -1.1355, -0.8792, -0.5358 ] - [ -1.9548, -1.4911, -1.1418, -0.8788, -0.5299 ] - [ -1.9913, -1.5256, -1.1736, -0.9071, -0.5499 ] - [ -2.1251, -1.6117, -1.2274, -0.9394, -0.5595 ] - [ -2.1125, -1.6104, -1.2324, -0.9473, -0.5682 ] - [ -0.4570, -0.3463, -0.2632, -0.2010, -0.1192 ] - [ -0.6689, -0.5030, -0.3803, -0.2894, -0.1709 ] - [ -1.2659, -0.9545, -0.7230, -0.5506, -0.3252 ] - [ -1.4793, -1.1131, -0.8413, -0.6400, -0.3765 ] - [ -1.3155, -1.0541, -0.8458, -0.6799, -0.4423 ] - [ -1.1048, -0.8824, -0.7046, -0.5633, -0.3613 ] - [ -1.7315, -1.3990, -1.1325, -0.9187, -0.6104 ] - [ -2.0294, -1.6505, -1.3410, -1.0903, -0.7219 ] - [ -1.5363, -1.2358, -0.9953, -0.8035, -0.5279 ] - [ -4.0660, -3.2377, -2.5827, -2.0647, -1.3297 ] - [ -2.2576, -1.7565, -1.3703, -1.0719, -0.6639 ] - [ -2.0978, -1.6232, -1.2580, -0.9780, -0.5982 ] - [ -1.8081, -1.4166, -1.1114, -0.8745, -0.5462 ] - [ -1.4860, -1.1504, -0.8935, -0.6968, -0.4292 ] - [ -1.4876, -1.1479, -0.8893, -0.6923, -0.4269 ] - [ -2.0096, -1.5730, -1.2356, -0.9744, -0.6135 ] - [ -3.2949, -2.5691, -2.0049, -1.5684, -0.9697 ] - [ -2.3388, -1.8433, -1.4592, -1.1602, -0.7458 ] - [ -1.6985, -1.3299, -1.0449, -0.8253, -0.5226 ] - [ -2.0207, -1.5939, -1.2621, -1.0038, -0.6438 ] - [ -1.8006, -1.4015, -1.0948, -0.8583, -0.5359 ] - [ -1.4000, -1.0771, -0.8305, -0.6432, -0.3905 ] - [ -2.1265, -1.6298, -1.2534, -0.9684, -0.5869 ] - [ -1.8732, -1.4241, -1.0859, -0.8309, -0.4925 ] - [ -2.3298, -1.7973, -1.3916, -1.0818, -0.6627 ] - [ -1.9575, -1.4919, -1.1406, -0.8754, -0.5232 ] - [ -2.1500, -1.6481, -1.2670, -0.9781, -0.5918 ] - [ -2.3834, -1.8462, -1.4346, -1.1194, -0.6915 ] - [ -2.2023, -1.6946, -1.3091, -1.0163, -0.6232 ] - [ -2.1421, -1.6733, -1.3093, -1.0277, -0.6410 ] - [ -2.0745, -1.6192, -1.2663, -0.9928, -0.6161 ] - [ -2.3786, -1.8275, -1.4076, -1.0885, -0.6607 ] - [ -2.5093, -1.9364, -1.4983, -1.1633, -0.7107 ] - [ -2.4207, -1.8490, -1.4162, -1.0902, -0.6561 ] - [ -2.5350, -1.9463, -1.4980, -1.1582, -0.7020 ] - [ -2.6281, -1.9982, -1.5234, -1.1672, -0.6953 ] - [ -2.6734, -2.0434, -1.5659, -1.2054, -0.7239 ] - [ -0.5056, -0.3815, -0.2884, -0.2187, -0.1280 ] - [ -0.7922, -0.5939, -0.4465, -0.3376, -0.1967 ] - [ -1.5205, -1.1462, -0.8668, -0.6588, -0.3872 ] - [ -1.7507, -1.3173, -0.9946, -0.7549, -0.4427 ] - [ -2.1032, -1.5820, -1.1947, -0.9067, -0.5314 ] # CCSD(T) correlation energies and its components "corr_CCSD(T)/haTZ": - [ -1.8508, -1.5785, -1.3464, -1.1493, -0.8390 ] - [ -1.5273, -1.3042, -1.1129, -0.9493, -0.6904 ] - [ -1.2607, -1.0744, -0.9153, -0.7794, -0.5645 ] - [ -2.1053, -1.8219, -1.5780, -1.3678, -1.0297 ] - [ -1.5577, -1.3401, -1.1541, -0.9945, -0.7409 ] - [ -1.7173, -1.4967, -1.3076, -1.1453, -0.8852 ] - [ -2.7874, -2.4566, -2.1640, -1.9061, -1.4789 ] - [ -1.7888, -1.5472, -1.3389, -1.1597, -0.8724 ] - [ -1.1287, -0.9772, -0.8492, -0.7407, -0.5702 ] - [ -0.4111, -0.3572, -0.3128, -0.2759, -0.2184 ] - [ -2.0561, -1.7692, -1.5231, -1.3115, -0.9743 ] - [ -1.6135, -1.3842, -1.1875, -1.0189, -0.7503 ] - [ -2.0132, -1.7468, -1.5173, -1.3195, -1.0016 ] - [ -2.1625, -1.8929, -1.6572, -1.4517, -1.1156 ] - [ -2.1453, -1.8561, -1.6071, -1.3921, -1.0468 ] - [ -4.2029, -3.5447, -2.9910, -2.5247, -1.8055 ] - [ -3.0730, -2.5830, -2.1672, -1.8164, -1.2740 ] - [ -2.7367, -2.2566, -1.8603, -1.5341, -1.0469 ] - [ -2.2649, -1.8662, -1.5332, -1.2570, -0.8413 ] - [ -2.4729, -2.0356, -1.6747, -1.3789, -0.9380 ] - [ -2.0227, -1.6632, -1.3633, -1.1156, -0.7436 ] - [ -5.1521, -4.3874, -3.7356, -3.1802, -2.3037 ] - [ -3.5407, -2.9521, -2.4585, -2.0449, -1.4093 ] - [ -3.1420, -2.6164, -2.1765, -1.8086, -1.2447 ] - [ -5.6315, -4.8519, -4.1763, -3.5903, -2.6409 ] - [ -4.6203, -3.9150, -3.3108, -2.7956, -1.9754 ] - [ -4.0506, -3.4186, -2.8819, -2.4254, -1.7064 ] - [ -2.2060, -1.8496, -1.5503, -1.3004, -0.9169 ] - [ -1.7935, -1.5068, -1.2636, -1.0588, -0.7417 ] - [ -2.6716, -2.2930, -1.9677, -1.6891, -1.2469 ] - [ -3.1514, -2.7619, -2.4203, -2.1205, -1.6251 ] - [ -4.7712, -4.0516, -3.4414, -2.9245, -2.1160 ] - [ -3.2518, -2.7092, -2.2561, -1.8784, -1.3033 ] - [ -2.8796, -2.3928, -1.9874, -1.6505, -1.1392 ] - [ -2.4689, -2.0929, -1.7742, -1.5037, -1.0822 ] - [ -11.3527, -9.3913, -7.7719, -6.4432, -4.4499 ] - [ -6.8012, -5.5354, -4.5089, -3.6763, -2.4629 ] - [ -4.3901, -3.5429, -2.8595, -2.3099, -1.5151 ] - [ -6.2312, -5.0918, -4.1608, -3.4008, -2.2837 ] - [ -3.8729, -3.1038, -2.4891, -1.9990, -1.2985 ] - [ -3.3462, -2.6678, -2.1287, -1.7031, -1.0999 ] - [ -5.8109, -4.7324, -3.8578, -3.1490, -2.1089 ] - [ -3.6035, -2.8780, -2.2999, -1.8393, -1.1844 ] - [ -3.1833, -2.5325, -2.0167, -1.6085, -1.0305 ] - [ -2.7976, -2.2581, -1.8255, -1.4789, -0.9782 ] - [ -1.8191, -1.4997, -1.2388, -1.0256, -0.7091 ] - [ -1.7030, -1.4298, -1.1961, -0.9984, -0.6914 ] - [ -2.6306, -2.2524, -1.9241, -1.6415, -1.1877 ] - [ -1.6090, -1.3228, -1.0904, -0.9017, -0.6231 ] - [ -1.4386, -1.1880, -0.9801, -0.8082, -0.5492 ] - [ -2.2153, -1.8686, -1.5751, -1.3272, -0.9399 ] - [ -2.8997, -2.6749, -2.4536, -2.2377, -1.8344 ] - [ -3.1019, -2.7381, -2.4101, -2.1163, -1.6209 ] - [ -2.5065, -2.1119, -1.7792, -1.5003, -1.0680 ] - [ -2.0394, -1.7006, -1.4205, -1.1885, -0.8364 ] - [ -2.2717, -1.8934, -1.5808, -1.3226, -0.9330 ] - [ -2.1638, -1.8416, -1.5630, -1.3243, -0.9480 ] - [ -3.4611, -3.0129, -2.6202, -2.2771, -1.7166 ] - [ -3.4487, -3.2392, -3.0272, -2.8156, -2.4038 ] - [ -3.1064, -2.6444, -2.2525, -1.9201, -1.3994 ] - [ -3.6607, -3.0824, -2.5939, -2.1820, -1.5445 ] - [ -2.6283, -2.1845, -1.8136, -1.5046, -1.0346 ] - [ -3.5100, -2.9529, -2.4855, -2.0946, -1.4944 ] - [ -2.6609, -2.2145, -1.8439, -1.5372, -1.0743 ] - [ -3.6534, -3.0800, -2.5952, -2.1872, -1.5566 ] - [ -2.4594, -2.0629, -1.7344, -1.4629, -1.0490 ] - [ -2.2937, -1.9563, -1.6661, -1.4180, -1.0272 ] - [ -3.6298, -3.1731, -2.7727, -2.4214, -1.8480 ] - [ -3.4614, -3.2362, -3.0153, -2.8005, -2.3935 ] - [ -3.2994, -2.8204, -2.4128, -2.0678, -1.5253 ] - [ -3.8515, -3.1457, -2.5777, -2.1213, -1.4524 ] - [ -2.3014, -1.8410, -1.4783, -1.1915, -0.7849 ] - [ -2.0003, -1.5924, -1.2725, -1.0217, -0.6690 ] - [ -3.6285, -2.9521, -2.4113, -1.9791, -1.3537 ] - [ -2.2229, -1.7686, -1.4132, -1.1360, -0.7472 ] - [ -1.9695, -1.5619, -1.2452, -0.9980, -0.6541 ] - [ -1.9765, -1.5909, -1.2827, -1.0370, -0.6822 ] - [ -1.9688, -1.5862, -1.2810, -1.0376, -0.6873 ] - [ -4.8708, -4.0044, -3.3045, -2.7359, -1.8964 ] - [ -2.7731, -2.2307, -1.8003, -1.4586, -0.9696 ] - [ -2.4184, -1.9355, -1.5555, -1.2554, -0.8283 ] - [ -2.5920, -2.1063, -1.7153, -1.4012, -0.9418 ] - [ -9.4743, -7.6250, -6.1501, -4.9762, -3.2946 ] - [ -6.4911, -5.2173, -4.1959, -3.3784, -2.2016 ] - [ -5.5377, -4.4221, -3.5365, -2.8354, -1.8401 ] - [ -4.9796, -4.0290, -3.2617, -2.6455, -1.7488 ] - [ -7.1277, -5.8788, -4.8657, -4.0432, -2.8251 ] - [ -3.4547, -2.7973, -2.2729, -1.8553, -1.2512 ] - [ -2.9762, -2.3999, -1.9420, -1.5788, -1.0563 ] - [ -2.9625, -2.4238, -1.9894, -1.6385, -1.1222 ] - [ -0.5833, -0.4615, -0.3687, -0.2974, -0.1992 ] - [ -0.6845, -0.5529, -0.4511, -0.3717, -0.2600 ] - [ -0.7740, -0.6365, -0.5295, -0.4452, -0.3243 ] - [ -0.7471, -0.5885, -0.4670, -0.3737, -0.2450 ] - [ -0.8638, -0.6939, -0.5623, -0.4594, -0.3142 ] - [ -1.0139, -0.8012, -0.6368, -0.5091, -0.3316 ] - [ -4.2282, -3.5385, -2.9528, -2.4613, -1.7034 ] - [ -4.0748, -3.3528, -2.7584, -2.2700, -1.5396 ] - [ -5.8280, -4.9021, -4.1174, -3.4585, -2.4377 ] - [ -0.8685, -0.6899, -0.5518, -0.4446, -0.2949 ] - [ -0.9757, -0.7896, -0.6442, -0.5295, -0.3659 ] - [ -1.2179, -0.9726, -0.7813, -0.6311, -0.4186 ] - [ -6.7280, -5.6494, -4.7471, -3.9932, -2.8366 ] - [ -1.4273, -1.1519, -0.9350, -0.7632, -0.5170 ] - [ -1.9497, -1.6445, -1.3898, -1.1770, -0.8497 ] - [ -1.4014, -1.1837, -0.9959, -0.8355, -0.5842 ] - 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[ -0.8028, -0.6456, -0.5219, -0.4238, -0.2817 ] - [ -0.8878, -0.7169, -0.5824, -0.4749, -0.3185 ] - [ -0.8482, -0.6741, -0.5389, -0.4326, -0.2819 ] - [ -0.7442, -0.5857, -0.4632, -0.3679, -0.2345 ] - [ -1.3309, -1.0046, -0.7604, -0.5777, -0.3385 ] - [ -1.3354, -0.9976, -0.7470, -0.5611, -0.3209 ] - [ -1.4937, -1.1269, -0.8521, -0.6472, -0.3787 ] - [ -1.1319, -0.8630, -0.6601, -0.5063, -0.3019 ] - [ -1.1907, -0.9104, -0.6981, -0.5377, -0.3233 ] - [ -1.0699, -0.8472, -0.6703, -0.5307, -0.3344 ] - [ -1.2148, -0.9302, -0.7148, -0.5519, -0.3345 ] - [ -0.8994, -0.7483, -0.6202, -0.5123, -0.3469 ] - [ -0.9714, -0.8065, -0.6670, -0.5498, -0.3712 ] - [ -1.1071, -0.8603, -0.6717, -0.5269, -0.3287 ] - [ -1.1108, -0.8651, -0.6760, -0.5305, -0.3310 ] - [ -1.1837, -0.9082, -0.6992, -0.5407, -0.3283 ] - [ -1.1827, -0.9089, -0.7004, -0.5422, -0.3293 ] - [ -1.2802, -0.9742, -0.7432, -0.5690, -0.3383 ] - [ -1.2593, -0.9611, -0.7347, -0.5633, -0.3357 ] - [ -0.3917, -0.3141, -0.2530, -0.2043, -0.1339 ] - [ -0.3911, -0.3264, -0.2702, -0.2220, -0.1475 ] - [ -1.5187, -1.2179, -0.9778, -0.7869, -0.5148 ] - [ -1.2336, -0.9906, -0.7943, -0.6367, -0.4102 ] - [ -1.6425, -1.3505, -1.1112, -0.9157, -0.6254 ] - [ -1.7982, -1.5076, -1.2621, -1.0554, -0.7357 ] - [ -1.6333, -1.3242, -1.0745, -0.8730, -0.5802 ] - [ -3.6364, -2.8755, -2.2780, -1.8093, -1.1519 ] - [ -2.5108, -1.9410, -1.5014, -1.1639, -0.7067 ] - [ -2.2192, -1.7074, -1.3157, -1.0165, -0.6135 ] - [ -1.9171, -1.5094, -1.1903, -0.9418, -0.5951 ] - [ -1.4340, -1.1101, -0.8647, -0.6770, -0.4212 ] - [ -1.3651, -1.0551, -0.8219, -0.6445, -0.4044 ] - [ -1.7901, -1.4056, -1.1100, -0.8815, -0.5639 ] - [ -3.0781, -2.4396, -1.9332, -1.5343, -0.9713 ] - [ -1.9463, -1.5372, -1.2232, -0.9800, -0.6396 ] - [ -1.5441, -1.2215, -0.9707, -0.7750, -0.5002 ] - [ -1.8095, -1.4397, -1.1509, -0.9239, -0.6019 ] - [ -1.6657, -1.3080, -1.0316, -0.8173, -0.5199 ] - [ -1.3699, -1.0622, -0.8275, -0.6475, -0.4015 ] - [ -2.2423, -1.7020, -1.2958, -0.9902, -0.5865 ] - [ -2.1097, -1.5852, -1.1943, -0.9023, -0.5227 ] - [ -2.4693, -1.8780, -1.4323, -1.0967, -0.6536 ] - [ -1.9763, -1.5024, -1.1460, -0.8776, -0.5223 ] - [ -2.1298, -1.6261, -1.2459, -0.9581, -0.5763 ] - [ -2.1304, -1.6626, -1.2981, -1.0164, -0.6293 ] - [ -2.1774, -1.6655, -1.2789, -0.9870, -0.5982 ] - [ -1.9336, -1.5396, -1.2270, -0.9796, -0.6290 ] - [ -2.0449, -1.6314, -1.3020, -1.0399, -0.6662 ] - [ -2.1413, -1.6513, -1.2793, -0.9952, -0.6114 ] - [ -2.2114, -1.7143, -1.3340, -1.0422, -0.6439 ] - [ -2.2019, -1.6846, -1.2941, -0.9986, -0.6037 ] - [ -2.2445, -1.7257, -1.3306, -1.0305, -0.6257 ] - [ -2.3284, -1.7752, -1.3566, -1.0411, -0.6207 ] - [ -2.3162, -1.7723, -1.3596, -1.0456, -0.6268 ] - [ -0.6652, -0.5129, -0.3970, -0.3088, -0.1896 ] - [ -0.7967, -0.6159, -0.4773, -0.3714, -0.2272 ] - [ -1.4431, -1.0973, -0.8378, -0.6431, -0.3843 ] - [ -1.7377, -1.3883, -1.1106, -0.8899, -0.5780 ] - [ -1.4028, -1.1199, -0.8932, -0.7121, -0.4538 ] - [ -1.9504, -1.5912, -1.2994, -1.0629, -0.7162 ] - [ -2.2081, -1.8268, -1.5104, -1.2484, -0.8517 ] - [ -1.8980, -1.5328, -1.2381, -1.0018, -0.6599 ] - [ -4.3298, -3.4217, -2.7071, -2.1480, -1.3641 ] - [ -2.8576, -2.2043, -1.7011, -1.3157, -0.7954 ] - [ -2.5115, -1.9276, -1.4815, -1.1416, -0.6860 ] - [ -2.2380, -1.7529, -1.3749, -1.0814, -0.6766 ] - [ -1.6988, -1.3146, -1.0221, -0.7985, -0.4941 ] - [ -1.6132, -1.2440, -0.9648, -0.7531, -0.4673 ] - [ -2.2064, -1.7332, -1.3679, -1.0845, -0.6901 ] - [ -3.6375, -2.8610, -2.2515, -1.7739, -1.1078 ] - [ -2.3964, -1.8945, -1.5067, -1.2045, -0.7820 ] - [ -1.8146, -1.4326, -1.1355, -0.9033, -0.5783 ] - [ -2.1841, -1.7349, -1.3824, -1.1059, -0.7144 ] - [ -1.9941, -1.5642, -1.2314, -0.9724, -0.6137 ] - [ -1.6062, -1.2438, -0.9657, -0.7525, -0.4622 ] - [ -2.5914, -1.9694, -1.5003, -1.1468, -0.6794 ] - [ -2.3710, -1.7825, -1.3422, -1.0142, -0.5879 ] - [ -2.8734, -2.1920, -1.6749, -1.2851, -0.7679 ] - [ -2.2665, -1.7209, -1.3103, -1.0008, -0.5928 ] - [ -2.4687, -1.8845, -1.4419, -1.1076, -0.6640 ] - [ -2.5229, -1.9623, -1.5278, -1.1921, -0.7343 ] - [ -2.5308, -1.9363, -1.4856, -1.1450, -0.6922 ] - [ -2.3271, -1.8362, -1.4501, -1.1474, -0.7249 ] - [ -2.4264, -1.9200, -1.5186, -1.2027, -0.7581 ] - [ -2.6377, -2.0420, -1.5845, -1.2338, -0.7572 ] - [ -2.5238, -1.9410, -1.4975, -1.1602, -0.7066 ] - [ -2.5621, -1.9565, -1.4985, -1.1525, -0.6926 ] - [ -2.6529, -2.0372, -1.5690, -1.2127, -0.7339 ] - [ -2.6986, -2.0536, -1.5669, -1.1999, -0.7133 ] - [ -2.7199, -2.0797, -1.5938, -1.2253, -0.7334 ] - [ -0.7316, -0.5579, -0.4269, -0.3281, -0.1970 ] - [ -0.9362, -0.7140, -0.5462, -0.4193, -0.2507 ] - [ -1.6739, -1.2663, -0.9614, -0.7334, -0.4338 ] - [ -1.9325, -1.4563, -1.1012, -0.8371, -0.4915 ] - [ -1.9834, -1.5841, -1.2666, -1.0148, -0.6572 ] - [ -1.5747, -1.2533, -0.9960, -0.7918, -0.5013 ] - [ -2.2926, -1.8593, -1.5104, -1.2289, -0.8201 ] - [ -2.7023, -2.2112, -1.8082, -1.4792, -0.9893 ] - [ -2.1951, -1.7694, -1.4266, -1.1516, -0.7554 ] - [ -5.2571, -4.1633, -3.3015, -2.6228, -1.6668 ] - [ -3.3020, -2.5508, -1.9717, -1.5255, -0.9220 ] - [ -2.8856, -2.2215, -1.7105, -1.3195, -0.7929 ] - [ -2.6152, -2.0468, -1.6033, -1.2593, -0.7831 ] - [ -2.0268, -1.5804, -1.2358, -0.9692, -0.6014 ] - [ -1.8800, -1.4543, -1.1307, -0.8836, -0.5474 ] - [ -2.7026, -2.1353, -1.6927, -1.3459, -0.8581 ] - [ -4.3634, -3.4193, -2.6785, -2.0998, -1.2979 ] - [ -3.0012, -2.3859, -1.9059, -1.5284, -0.9951 ] - [ -2.1350, -1.6964, -1.3503, -1.0779, -0.6917 ] - [ -2.6472, -2.1095, -1.6851, -1.3491, -0.8710 ] - [ -2.4170, -1.9062, -1.5065, -1.1925, -0.7540 ] - [ -1.8770, -1.4611, -1.1384, -0.8891, -0.5459 ] - [ -3.0351, -2.3201, -1.7751, -1.3614, -0.8105 ] - [ -2.7165, -2.0533, -1.5536, -1.1782, -0.6854 ] - [ -3.4458, -2.6501, -2.0402, -1.5744, -0.9492 ] - [ -2.6326, -2.0057, -1.5307, -1.1713, -0.6942 ] - [ -2.9174, -2.2375, -1.7183, -1.3234, -0.7948 ] - [ -3.0246, -2.3563, -1.8363, -1.4339, -0.8830 ] - [ -2.9813, -2.2898, -1.7626, -1.3619, -0.8256 ] - [ -2.8001, -2.2000, -1.7296, -1.3620, -0.8511 ] - [ -2.8943, -2.2820, -1.7987, -1.4182, -0.8854 ] - [ -2.9940, -2.3078, -1.7821, -1.3801, -0.8368 ] - [ -3.2145, -2.4975, -1.9433, -1.5151, -0.9291 ] - [ -3.0328, -2.3224, -1.7814, -1.3714, -0.8224 ] - [ -3.2099, -2.4768, -1.9129, -1.4817, -0.8977 ] - [ -3.1852, -2.4338, -1.8613, -1.4280, -0.8490 ] - [ -3.2672, -2.5114, -1.9313, -1.4892, -0.8932 ] - [ -0.7823, -0.5944, -0.4529, -0.3461, -0.2050 ] - [ -1.0646, -0.8095, -0.6164, -0.4709, -0.2782 ] - [ -1.9283, -1.4613, -1.1096, -0.8454, -0.4973 ] - [ -2.1894, -1.6528, -1.2503, -0.9493, -0.5556 ] - [ -2.5155, -1.9020, -1.4406, -1.0943, -0.6395 ] # Resulst of the DFT calculations featured in the paper "B3LYP": - [ 3.0830, 2.3140, 1.7330, 1.2990, 0.7330 ] - [ 2.8480, 2.1230, 1.5750, 1.1640, 0.6310 ] - [ 2.6890, 2.0420, 1.5530, 1.1830, 0.6980 ] - [ 3.3490, 2.4320, 1.7410, 1.2250, 0.5590 ] - [ 2.9530, 2.2820, 1.7770, 1.3950, 0.8920 ] - [ 3.4000, 2.8310, 2.3920, 2.0500, 1.5640 ] - [ 3.4400, 2.1470, 1.1750, 0.4550, -0.4470 ] - [ 2.9840, 2.3080, 1.8030, 1.4260, 0.9350 ] - [ 3.1760, 2.8070, 2.5020, 2.2460, 1.8370 ] - [ 2.8250, 2.5190, 2.2540, 2.0250, 1.6500 ] - [ 3.2270, 2.4140, 1.8000, 1.3370, 0.7350 ] - [ 2.9660, 2.2430, 1.6970, 1.2850, 0.7450 ] - [ 3.4300, 2.6210, 2.0090, 1.5470, 0.9390 ] - [ 3.4570, 2.5550, 1.8800, 1.3780, 0.7370 ] - [ 3.3850, 2.5590, 1.9330, 1.4590, 0.8370 ] - [ 4.8860, 3.4960, 2.5040, 1.8000, 0.9570 ] - [ 3.8280, 2.6230, 1.7710, 1.1810, 0.4970 ] - [ 3.7080, 2.6590, 1.9130, 1.3830, 0.7490 ] - [ 3.2660, 2.2340, 1.5050, 0.9970, 0.4090 ] - [ 3.5300, 2.4980, 1.7730, 1.2660, 0.6700 ] - [ 3.0880, 2.0770, 1.3730, 0.8920, 0.3460 ] - [ 5.5410, 3.6000, 2.2120, 1.2340, 0.1010 ] - [ 4.1450, 2.5790, 1.4750, 0.7090, -0.1510 ] - [ 3.8940, 2.3590, 1.2910, 0.5600, -0.2380 ] - [ 4.5230, 1.9380, 0.1000, -1.1790, -2.5850 ] - [ 3.7010, 1.2280, -0.5230, -1.7240, -3.0150 ] - [ 3.3620, 0.9880, -0.6670, -1.7860, -2.9440 ] - [ 3.2840, 2.3420, 1.6700, 1.1980, 0.6320 ] - [ 2.8550, 1.9980, 1.3910, 0.9680, 0.4720 ] - [ 3.5310, 2.3960, 1.5900, 1.0250, 0.3730 ] - [ 2.8740, 1.5070, 0.5450, -0.1150, -0.8250 ] - [ 5.3220, 3.7520, 2.6240, 1.8220, 0.8640 ] - [ 3.9780, 2.7710, 1.9120, 1.3080, 0.5920 ] - [ 3.7310, 2.5600, 1.7370, 1.1680, 0.5080 ] - [ 3.4460, 2.4390, 1.7190, 1.2100, 0.6060 ] - [ 10.6180, 7.2170, 4.9120, 3.3720, 1.6640 ] - [ 7.0850, 4.8620, 3.3720, 2.3620, 1.2460 ] - [ 5.1050, 3.5900, 2.5510, 1.8420, 1.0280 ] - [ 6.5210, 4.4320, 3.0240, 2.0780, 1.0440 ] - [ 4.6950, 3.2100, 2.2220, 1.5650, 0.8460 ] - [ 4.3300, 2.9700, 2.0730, 1.4880, 0.8500 ] - [ 6.0860, 4.0310, 2.6770, 1.7930, 0.8590 ] - [ 4.3620, 2.9220, 1.9710, 1.3470, 0.6720 ] - [ 4.0640, 2.6830, 1.7850, 1.2080, 0.5960 ] - [ 3.8090, 2.5020, 1.6500, 1.1090, 0.5410 ] - [ 3.0230, 2.1210, 1.4950, 1.0630, 0.5670 ] - [ 2.7990, 1.6470, 0.8470, 0.3070, -0.2730 ] - [ 3.1120, 0.9200, -0.6260, -1.6790, -2.7920 ] - [ 2.9470, 2.0490, 1.4360, 1.0190, 0.5530 ] - [ 2.6680, 1.6370, 0.9400, 0.4780, -0.0100 ] - [ 3.0620, 1.2460, -0.0020, -0.8310, -1.6710 ] - [ 1.9460, -2.9190, -6.4120, -8.8660, -11.5520 ] - [ 2.1950, -1.2050, -3.5990, -5.2270, -6.9120 ] - [ 3.2540, 2.0120, 1.1510, 0.5690, -0.0630 ] - [ 3.0630, 1.9470, 1.1900, 0.6840, 0.1400 ] - [ 3.4140, 2.4160, 1.7130, 1.2240, 0.6520 ] - [ 3.1580, 1.9080, 1.0290, 0.4260, -0.2360 ] - [ 3.7970, 1.4190, -0.2730, -1.4460, -2.7260 ] - [ 2.8360, -2.4240, -6.2250, -8.9090, -11.9200 ] - [ 3.7220, 2.3570, 1.4030, 0.7480, 0.0190 ] - [ 4.0540, 2.7090, 1.7810, 1.1530, 0.4580 ] - [ 3.2960, 2.2940, 1.6110, 1.1480, 0.6220 ] - [ 4.3120, 3.1770, 2.3830, 1.8310, 1.1630 ] - [ 3.6960, 2.8910, 2.3170, 1.9000, 1.3600 ] - [ 4.2350, 2.9450, 2.0460, 1.4320, 0.7270 ] - [ 3.6000, 2.5580, 1.8250, 1.3150, 0.7190 ] - [ 3.3480, 2.0570, 1.1510, 0.5290, -0.1540 ] - [ 4.1440, 1.7080, -0.0270, -1.2340, -2.5520 ] - [ 3.1940, -1.9810, -5.7320, -8.3760, -11.3320 ] - [ 3.9900, 2.5610, 1.5580, 0.8700, 0.1000 ] - [ 4.8300, 3.5140, 2.6380, 2.0510, 1.3900 ] - [ 3.6650, 2.7380, 2.1030, 1.6650, 1.1260 ] - [ 3.4730, 2.5870, 1.9890, 1.5840, 1.0870 ] - [ 4.5840, 3.3080, 2.4740, 1.9280, 1.3200 ] - [ 3.5350, 2.5720, 1.9320, 1.5040, 0.9990 ] - [ 3.3790, 2.4510, 1.8430, 1.4390, 0.9690 ] - [ 3.3290, 2.1990, 1.4690, 0.9920, 0.4940 ] - [ 3.3180, 2.1640, 1.4270, 0.9620, 0.4750 ] - [ 5.7600, 4.1870, 3.1310, 2.4120, 1.5880 ] - [ 4.1550, 3.1020, 2.3700, 1.8620, 1.2310 ] - [ 3.9210, 2.9180, 2.2310, 1.7600, 1.1790 ] - [ 3.9010, 2.6080, 1.7630, 1.2060, 0.6060 ] - [ 7.8510, 5.0270, 3.2460, 2.1560, 1.0660 ] - [ 5.7580, 3.5290, 2.1370, 1.2780, 0.4460 ] - [ 5.2270, 3.3400, 2.1690, 1.4450, 0.7250 ] - [ 4.7450, 2.8990, 1.7420, 1.0370, 0.3730 ] - [ 7.4630, 5.3920, 3.9810, 3.0320, 1.9320 ] - [ 4.7600, 3.5200, 2.6640, 2.0680, 1.3480 ] - [ 4.4000, 3.1750, 2.3540, 1.7970, 1.1500 ] - [ 4.3040, 2.8840, 1.9500, 1.3410, 0.6690 ] - [ 2.7090, 2.3030, 1.9740, 1.7000, 1.2760 ] - [ 2.7650, 2.3510, 2.0370, 1.7850, 1.4040 ] - [ 2.8150, 2.3910, 2.0890, 1.8530, 1.5040 ] - [ 2.8940, 2.4300, 2.0720, 1.7800, 1.3330 ] - [ 2.9660, 2.4780, 2.1150, 1.8360, 1.4220 ] - [ 3.1690, 2.6240, 2.2080, 1.8850, 1.4000 ] - [ 4.1820, 1.9040, 0.4850, -0.3570, -1.0390 ] - 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[ 2.5650, 1.7030, 1.1210, 0.7320, 0.3100 ] - [ 3.2200, 2.0110, 1.2590, 0.7790, 0.3250 ] - [ 2.9140, 1.8360, 1.1580, 0.7220, 0.3000 ] - [ 2.8060, 1.7330, 1.0750, 0.6590, 0.2680 ] - [ 2.5090, 1.5460, 0.9540, 0.5910, 0.2410 ] - [ 2.4890, 1.4870, 0.8790, 0.5220, 0.1890 ] - [ 2.4280, 1.4170, 0.8150, 0.4660, 0.1600 ] - [ 2.6410, 1.5930, 0.9520, 0.5720, 0.2100 ] - [ 2.7260, 1.5780, 0.9070, 0.5210, 0.1830 ] - [ 2.7630, 1.6580, 0.9790, 0.5810, 0.2020 ] - [ 2.3750, 1.3420, 0.7480, 0.4120, 0.1270 ] - [ 2.5750, 1.4910, 0.8630, 0.4940, 0.1710 ] - [ 2.4510, 1.4100, 0.8100, 0.4570, 0.1540 ] - [ 2.3390, 1.3370, 0.7630, 0.4280, 0.1440 ] - [ 2.8220, 1.6940, 1.0140, 0.6060, 0.2290 ] - [ 2.7860, 1.6680, 1.0010, 0.5960, 0.2260 ] - [ 2.9030, 1.7550, 1.0630, 0.6320, 0.2320 ] - [ 2.6760, 1.5510, 0.9020, 0.5150, 0.1860 ] - [ 2.6930, 1.5690, 0.9150, 0.5260, 0.1890 ] - [ 2.6070, 1.5220, 0.8860, 0.5120, 0.1920 ] - [ 2.7310, 1.5930, 0.9270, 0.5310, 0.1870 ] - [ 2.4990, 1.4160, 0.7910, 0.4370, 0.1390 ] - [ 2.4600, 1.4390, 0.8340, 0.4820, 0.1680 ] - [ 2.7970, 1.5960, 0.9090, 0.5130, 0.1790 ] - [ 2.7090, 1.5690, 0.9120, 0.5240, 0.1920 ] - [ 2.8220, 1.6290, 0.9290, 0.5350, 0.1860 ] - [ 2.7340, 1.6020, 0.9310, 0.5470, 0.2000 ] - [ 2.9390, 1.7090, 0.9830, 0.5680, 0.2000 ] - [ 2.8390, 1.6740, 0.9790, 0.5780, 0.2140 ] - [ 2.1670, 1.3180, 0.7990, 0.4850, 0.1870 ] - [ 2.1720, 1.2090, 0.6680, 0.3670, 0.1140 ] - [ 2.9940, 1.9730, 1.2970, 0.8550, 0.3860 ] - [ 2.7180, 1.7790, 1.1590, 0.7570, 0.3350 ] - [ 3.1740, 2.0340, 1.2890, 0.8080, 0.3170 ] - [ 2.8400, 1.5180, 0.6810, 0.1740, -0.2690 ] - [ 3.1010, 2.0360, 1.3320, 0.8720, 0.3860 ] - [ 4.8300, 3.0100, 1.8800, 1.1830, 0.5030 ] - [ 3.7870, 2.3750, 1.4920, 0.9470, 0.4060 ] - [ 3.5760, 2.2030, 1.3630, 0.8520, 0.3610 ] - [ 3.2820, 2.0200, 1.2540, 0.7920, 0.3480 ] - [ 2.9730, 1.7440, 1.0120, 0.5860, 0.2020 ] - [ 2.9410, 1.7070, 0.9820, 0.5690, 0.2050 ] - [ 3.4560, 2.0640, 1.2220, 0.7210, 0.2570 ] - [ 3.9330, 2.2900, 1.3310, 0.7830, 0.3030 ] - [ 3.6240, 2.1530, 1.2650, 0.7400, 0.2570 ] - [ 2.8930, 1.6230, 0.8900, 0.4830, 0.1430 ] - [ 3.3500, 1.9700, 1.1580, 0.6840, 0.2610 ] - [ 3.0170, 1.7290, 0.9770, 0.5480, 0.1820 ] - [ 2.7270, 1.5430, 0.8610, 0.4780, 0.1570 ] - [ 3.6550, 2.1990, 1.3240, 0.8040, 0.3200 ] - [ 3.4540, 2.0720, 1.2450, 0.7550, 0.3040 ] - [ 3.7650, 2.2730, 1.3680, 0.8270, 0.3190 ] - [ 3.3320, 1.9460, 1.1420, 0.6780, 0.2700 ] - [ 3.4420, 2.0190, 1.1870, 0.7050, 0.2790 ] - [ 3.3560, 1.9600, 1.1400, 0.6780, 0.2670 ] - [ 3.5410, 2.0830, 1.2290, 0.7340, 0.2910 ] - [ 3.3340, 1.9210, 1.0950, 0.6310, 0.2250 ] - [ 3.2000, 1.8890, 1.1130, 0.6650, 0.2530 ] - [ 3.7420, 2.1640, 1.2500, 0.7310, 0.2790 ] - [ 3.6660, 2.1390, 1.2500, 0.7390, 0.2880 ] - [ 3.7550, 2.1720, 1.2620, 0.7410, 0.2830 ] - [ 3.6610, 2.1420, 1.2570, 0.7490, 0.2920 ] - [ 3.9160, 2.2820, 1.3320, 0.7860, 0.3030 ] - [ 3.7850, 2.2290, 1.3200, 0.7900, 0.3160 ] - [ 2.3910, 1.4590, 0.8890, 0.5480, 0.2200 ] - [ 2.3930, 1.3510, 0.7580, 0.4310, 0.1580 ] - [ 2.9050, 1.6520, 0.9370, 0.5480, 0.2090 ] - [ 3.1880, 2.0880, 1.3660, 0.8960, 0.4020 ] - [ 2.8680, 1.8640, 1.2090, 0.7870, 0.3470 ] - [ 3.4780, 2.2180, 1.3990, 0.8740, 0.3410 ] - [ 3.1300, 1.6190, 0.6740, 0.1100, -0.3630 ] - [ 3.3480, 2.1860, 1.4210, 0.9270, 0.4060 ] - [ 5.5650, 3.4580, 2.1480, 1.3430, 0.5640 ] - [ 4.1510, 2.5930, 1.6230, 1.0230, 0.4370 ] - [ 3.8650, 2.3710, 1.4620, 0.9100, 0.3860 ] - [ 3.6300, 2.2310, 1.3820, 0.8660, 0.3800 ] - [ 3.1930, 1.8550, 1.0620, 0.6040, 0.1990 ] - [ 3.1880, 1.8470, 1.0590, 0.6090, 0.2150 ] - [ 3.8860, 2.3080, 1.3530, 0.7880, 0.2680 ] - [ 4.4520, 2.5920, 1.5080, 0.8820, 0.3370 ] - [ 4.0260, 2.3810, 1.3880, 0.8000, 0.2640 ] - [ 3.1200, 1.7390, 0.9460, 0.5050, 0.1390 ] - [ 3.7220, 2.1950, 1.2910, 0.7640, 0.2900 ] - [ 3.2820, 1.8690, 1.0490, 0.5800, 0.1830 ] - [ 2.9020, 1.6310, 0.9010, 0.4910, 0.1530 ] - [ 4.0000, 2.4020, 1.4410, 0.8720, 0.3460 ] - [ 3.6740, 2.1960, 1.3140, 0.7940, 0.3200 ] - [ 4.1830, 2.5150, 1.5050, 0.9020, 0.3420 ] - [ 3.5560, 2.0750, 1.2200, 0.7230, 0.2900 ] - [ 3.7180, 2.1750, 1.2780, 0.7550, 0.2980 ] - [ 3.6460, 2.1200, 1.2310, 0.7270, 0.2870 ] - [ 3.8630, 2.2740, 1.3430, 0.8000, 0.3170 ] - [ 3.6650, 2.1180, 1.2140, 0.7020, 0.2530 ] - [ 3.4870, 2.0620, 1.2180, 0.7240, 0.2800 ] - [ 4.0320, 2.3480, 1.3710, 0.8060, 0.3150 ] - [ 4.0970, 2.3710, 1.3750, 0.8030, 0.3090 ] - [ 4.0580, 2.3520, 1.3640, 0.8020, 0.3090 ] - [ 4.0100, 2.3420, 1.3690, 0.8150, 0.3190 ] - [ 4.2280, 2.4580, 1.4320, 0.8460, 0.3290 ] - [ 4.1360, 2.4290, 1.4310, 0.8570, 0.3430 ] - [ 2.3890, 1.4580, 0.8920, 0.5530, 0.2280 ] - [ 2.5100, 1.4270, 0.8060, 0.4630, 0.1660 ] - [ 3.1400, 1.7860, 1.0240, 0.5960, 0.2320 ] - [ 3.3900, 1.9350, 1.1100, 0.6510, 0.2540 ] - [ 3.5190, 2.3130, 1.5230, 1.0110, 0.4710 ] - [ 3.1330, 2.0390, 1.3270, 0.8680, 0.3910 ] - [ 3.9370, 2.5220, 1.6050, 1.0160, 0.4170 ] - [ 3.5830, 1.8150, 0.7190, 0.0710, -0.4620 ] - [ 3.7340, 2.4440, 1.6000, 1.0520, 0.4780 ] - [ 6.6720, 4.1640, 2.6010, 1.6390, 0.7020 ] - [ 4.7440, 2.9780, 1.8770, 1.1970, 0.5270 ] - [ 4.3630, 2.6940, 1.6720, 1.0540, 0.4610 ] - [ 4.1710, 2.5850, 1.6160, 1.0330, 0.4730 ] - [ 3.6350, 2.1150, 1.2090, 0.6820, 0.2170 ] - [ 3.5410, 2.0690, 1.2010, 0.7030, 0.2620 ] - [ 4.4020, 2.6210, 1.5400, 0.8960, 0.3050 ] - [ 5.2620, 3.0930, 1.8130, 1.0740, 0.4230 ] - [ 4.6930, 2.7970, 1.6450, 0.9570, 0.3260 ] - [ 3.5320, 1.9830, 1.0900, 0.5850, 0.1680 ] - [ 4.3010, 2.5760, 1.5490, 0.9380, 0.3810 ] - [ 3.7430, 2.1480, 1.2160, 0.6770, 0.2200 ] - [ 3.1930, 1.7990, 0.9970, 0.5430, 0.1680 ] - [ 4.5300, 2.7390, 1.6570, 1.0140, 0.4180 ] - [ 4.0880, 2.4550, 1.4830, 0.9070, 0.3790 ] - [ 4.9250, 2.9780, 1.7940, 1.0840, 0.4210 ] - [ 3.9620, 2.3350, 1.3840, 0.8360, 0.3480 ] - [ 4.2170, 2.4930, 1.4780, 0.8910, 0.3670 ] - [ 4.1380, 2.4300, 1.4320, 0.8580, 0.3560 ] - [ 4.3990, 2.6220, 1.5690, 0.9570, 0.4010 ] - [ 4.1420, 2.4190, 1.4060, 0.8240, 0.3140 ] - [ 3.9860, 2.3820, 1.4200, 0.8580, 0.3440 ] - [ 4.6470, 2.7170, 1.5940, 0.9460, 0.3790 ] - [ 4.6910, 2.7490, 1.6180, 0.9630, 0.3850 ] - [ 4.6080, 2.6910, 1.5750, 0.9410, 0.3790 ] - [ 4.6250, 2.7170, 1.5960, 0.9580, 0.3860 ] - [ 4.7900, 2.8060, 1.6460, 0.9860, 0.4020 ] - [ 4.7460, 2.8020, 1.6590, 1.0030, 0.4160 ] - [ 2.5000, 1.5350, 0.9440, 0.5870, 0.2430 ] - [ 2.7450, 1.5830, 0.9150, 0.5380, 0.2100 ] - [ 3.4970, 2.0080, 1.1610, 0.6800, 0.2660 ] - [ 3.6380, 2.0880, 1.2030, 0.7120, 0.2860 ] - [ 3.9660, 2.2800, 1.3110, 0.7800, 0.3120 ] "B3LYP-D3(BJ)": - [ 2.4030, 1.6840, 1.1510, 0.7630, 0.2820 ] - [ 2.3870, 1.6880, 1.1660, 0.7800, 0.2960 ] - [ 2.4100, 1.7730, 1.2940, 0.9350, 0.4730 ] - [ 2.4890, 1.6240, 0.9830, 0.5150, -0.0600 ] - [ 2.4470, 1.8040, 1.3250, 0.9700, 0.5200 ] - [ 2.6170, 2.1050, 1.7200, 1.4310, 1.0410 ] - [ 2.7990, 1.5270, 0.5760, -0.1230, -0.9820 ] - [ 2.6580, 1.9910, 1.4950, 1.1290, 0.6590 ] - [ 2.7430, 2.4070, 2.1350, 1.9100, 1.5580 ] - [ 2.6780, 2.3910, 2.1440, 1.9310, 1.5830 ] - [ 2.4350, 1.6770, 1.1160, 0.7040, 0.1960 ] - [ 2.4450, 1.7530, 1.2360, 0.8530, 0.3690 ] - [ 2.5220, 1.7730, 1.2170, 0.8090, 0.3010 ] - [ 2.7880, 1.9150, 1.2690, 0.7960, 0.2100 ] - [ 2.4880, 1.7230, 1.1560, 0.7390, 0.2220 ] - [ 2.4510, 1.2890, 0.5120, 0.0110, -0.4690 ] - [ 2.2340, 1.1450, 0.4100, -0.0660, -0.5290 ] - [ 2.3890, 1.4740, 0.8550, 0.4440, 0.0220 ] - [ 2.3230, 1.3580, 0.6990, 0.2610, -0.1920 ] - [ 2.3470, 1.4290, 0.8130, 0.4090, -0.0020 ] - [ 2.2640, 1.3070, 0.6590, 0.2360, -0.1970 ] - [ 2.3010, 0.5920, -0.5680, -1.3270, -2.0480 ] - [ 2.2790, 0.8500, -0.1210, -0.7570, -1.3710 ] - [ 2.2590, 0.8360, -0.1210, -0.7420, -1.3320 ] - [ 2.2520, -0.2710, -2.0300, -3.2200, -4.4380 ] - [ 2.3430, -0.0950, -1.8060, -2.9620, -4.1530 ] - [ 2.2190, -0.1280, -1.7510, -2.8360, -3.9150 ] - [ 2.1870, 1.3320, 0.7450, 0.3540, -0.0610 ] - [ 2.1290, 1.3100, 0.7420, 0.3610, -0.0520 ] - [ 2.1200, 1.0720, 0.3510, -0.1300, -0.6200 ] - [ 1.9130, 0.5710, -0.3640, -0.9950, -1.6420 ] - [ 2.4210, 1.1080, 0.2230, -0.3500, -0.8960 ] - [ 2.3490, 1.2940, 0.5780, 0.1080, -0.3650 ] - [ 2.2990, 1.2560, 0.5550, 0.1010, -0.3480 ] - [ 2.1530, 1.2450, 0.6210, 0.2030, -0.2330 ] - [ 2.4750, -0.0650, -1.5310, -2.2790, -2.5840 ] - [ 2.5110, 0.8280, -0.1450, -0.6740, -0.9660 ] - [ 2.4150, 1.2410, 0.5280, 0.1180, -0.1910 ] - [ 2.3020, 0.6730, -0.2860, -0.8060, -1.0870 ] - [ 2.3240, 1.1310, 0.4240, 0.0290, -0.2430 ] - [ 2.2870, 1.1760, 0.5220, 0.1650, -0.0820 ] - [ 2.2780, 0.6100, -0.3660, -0.8850, -1.1610 ] - [ 2.2110, 1.0070, 0.2880, -0.1130, -0.3960 ] - [ 2.1690, 0.9840, 0.2830, -0.1030, -0.3690 ] - [ 2.1040, 0.9390, 0.2340, -0.1600, -0.4430 ] - [ 2.2890, 1.4620, 0.9060, 0.5400, 0.1610 ] - [ 2.2000, 1.0830, 0.3190, -0.1840, -0.6890 ] - [ 1.8630, -0.2600, -1.7370, -2.7220, -3.7010 ] - [ 2.2680, 1.4370, 0.8860, 0.5280, 0.1650 ] - [ 2.1570, 1.1600, 0.4970, 0.0690, -0.3530 ] - [ 1.9900, 0.2410, -0.9410, -1.7060, -2.4230 ] - [ 1.0720, -3.7780, -7.2550, -9.6920, -12.3430 ] - [ 1.4370, -1.9650, -4.3450, -5.9540, -7.5930 ] - [ 2.2600, 1.1020, 0.3210, -0.1840, -0.6770 ] - [ 2.1970, 1.1570, 0.4720, 0.0340, -0.3880 ] - [ 2.2990, 1.4140, 0.8160, 0.4250, 0.0260 ] - [ 2.2540, 1.0590, 0.2350, -0.3120, -0.8620 ] - [ 1.8980, -0.3720, -1.9580, -3.0270, -4.1040 ] - [ 1.4690, -3.7610, -7.5300, -10.1820, -13.1280 ] - [ 2.2190, 0.9820, 0.1490, -0.3920, -0.9130 ] - [ 2.1710, 0.9800, 0.2010, -0.2830, -0.7130 ] - [ 2.1570, 1.2300, 0.6250, 0.2410, -0.1300 ] - 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[ 2.3300, 1.2790, 0.6450, 0.2650, -0.0360 ] - [ 2.3150, 1.2520, 0.6220, 0.2480, -0.0390 ] - [ 2.1250, 1.1430, 0.5450, 0.1940, -0.0940 ] - [ 2.1650, 1.1810, 0.5990, 0.2730, 0.0070 ] - [ 2.1710, 1.1600, 0.5650, 0.2300, -0.0290 ] - [ 2.1660, 1.1580, 0.5610, 0.2290, -0.0400 ] - [ 1.9670, 0.8240, 0.1840, -0.1510, -0.3500 ] - [ 2.2550, 1.1910, 0.5560, 0.2040, -0.0800 ] - [ 2.1000, 1.0760, 0.4910, 0.1660, -0.0810 ] - [ 2.1180, 1.0710, 0.4790, 0.1460, -0.1030 ] - [ 2.1130, 1.0900, 0.5110, 0.1820, -0.0660 ] - [ 2.1100, 1.1110, 0.5430, 0.2200, -0.0260 ] - [ 2.3450, 1.2380, 0.6000, 0.2450, -0.0230 ] - [ 2.3700, 1.2690, 0.6380, 0.2810, 0.0080 ] - [ 2.3720, 1.2690, 0.6350, 0.2680, -0.0170 ] - [ 2.3020, 1.1680, 0.5280, 0.1690, -0.0770 ] - [ 2.2830, 1.1570, 0.5190, 0.1630, -0.0830 ] - [ 2.2270, 1.1250, 0.4890, 0.1340, -0.1100 ] - [ 2.2790, 1.1470, 0.5030, 0.1460, -0.1010 ] - [ 2.1020, 1.0130, 0.3920, 0.0510, -0.1900 ] - [ 2.0600, 1.0330, 0.4320, 0.0950, -0.1620 ] - [ 2.2750, 1.0830, 0.4220, 0.0700, -0.1560 ] - 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[ 2.4120, 1.4050, 0.7520, 0.3420, -0.0450 ] - [ 2.5590, 1.3460, 0.5780, 0.1050, -0.3190 ] - [ 2.6570, 1.1280, 0.1730, -0.3940, -0.8590 ] - [ 2.4640, 1.3650, 0.6600, 0.2230, -0.1770 ] - [ 2.3430, 0.5820, -0.3450, -0.7680, -0.8890 ] - [ 2.2790, 0.9360, 0.2100, -0.1490, -0.3370 ] - [ 2.2350, 0.9000, 0.1910, -0.1530, -0.3190 ] - [ 2.1890, 0.8500, 0.1220, -0.2370, -0.3990 ] - [ 2.1650, 0.9430, 0.2800, -0.0480, -0.2330 ] - [ 2.2960, 1.0130, 0.3100, -0.0370, -0.2310 ] - [ 2.3350, 0.9410, 0.1790, -0.2000, -0.4010 ] - [ 1.9460, 0.2780, -0.5460, -0.8830, -0.8880 ] - [ 2.3350, 0.8760, 0.0780, -0.3160, -0.5090 ] - [ 2.1870, 0.8610, 0.1400, -0.2150, -0.3920 ] - [ 2.2610, 0.8930, 0.1490, -0.2210, -0.4100 ] - [ 2.1780, 0.8640, 0.1510, -0.2020, -0.3770 ] - [ 2.1430, 0.9200, 0.2560, -0.0740, -0.2480 ] - [ 2.4290, 0.9820, 0.2220, -0.1380, -0.3110 ] - [ 2.3240, 0.9920, 0.2930, -0.0420, -0.2140 ] - [ 2.4590, 1.0080, 0.2360, -0.1380, -0.3320 ] - [ 2.2600, 0.8410, 0.1110, -0.2280, -0.3500 ] - [ 2.3100, 0.8460, 0.0870, -0.2660, -0.3930 ] - [ 2.2950, 0.7800, -0.0220, -0.3850, -0.5000 ] - [ 2.3300, 0.8490, 0.0790, -0.2760, -0.4090 ] - [ 2.2710, 0.7810, -0.0180, -0.3940, -0.5460 ] - [ 2.1050, 0.7400, 0.0000, -0.3600, -0.5170 ] - [ 2.2280, 0.6830, -0.0990, -0.4450, -0.5320 ] - [ 2.3430, 0.7510, -0.0590, -0.4180, -0.5190 ] - [ 2.2610, 0.6910, -0.1010, -0.4400, -0.5240 ] - [ 2.1690, 0.6510, -0.1130, -0.4370, -0.5150 ] - [ 2.2660, 0.6570, -0.1390, -0.4700, -0.5330 ] - [ 2.1570, 0.6350, -0.1170, -0.4290, -0.4910 ] - [ 2.1840, 1.2410, 0.6730, 0.3450, 0.0640 ] - [ 2.1640, 1.0680, 0.4540, 0.1380, -0.0780 ] - [ 2.1960, 0.8760, 0.2020, -0.1100, -0.2440 ] - [ 2.2330, 0.8270, 0.1170, -0.1960, -0.3090 ] - [ 2.5060, 1.3700, 0.6550, 0.2250, -0.1350 ] - [ 2.5110, 1.4190, 0.7200, 0.2900, -0.0890 ] - [ 2.7280, 1.3820, 0.5390, 0.0270, -0.4050 ] - [ 2.9380, 1.1510, 0.0460, -0.6020, -1.1180 ] - [ 2.5810, 1.3770, 0.6160, 0.1520, -0.2420 ] - [ 2.4270, 0.4090, -0.6220, -1.0660, -1.1320 ] - [ 2.3370, 0.8850, 0.1200, -0.2420, -0.4050 ] - [ 2.2610, 0.8320, 0.0910, -0.2490, -0.3830 ] - [ 2.2770, 0.8180, 0.0480, -0.3080, -0.4410 ] - [ 2.2900, 0.9340, 0.2060, -0.1470, -0.3250 ] - [ 2.3720, 0.9960, 0.2580, -0.0960, -0.2740 ] - [ 2.3540, 0.8290, 0.0130, -0.3780, -0.5470 ] - [ 2.0330, 0.1730, -0.7240, -1.0650, -1.0200 ] - [ 2.4320, 0.7930, -0.0890, -0.5110, -0.6810 ] - [ 2.2950, 0.8310, 0.0460, -0.3330, -0.4930 ] - [ 2.3810, 0.8820, 0.0780, -0.3150, -0.4910 ] - [ 2.2830, 0.8300, 0.0510, -0.3270, -0.4850 ] - [ 2.2010, 0.8830, 0.1790, -0.1620, -0.3190 ] - [ 2.4920, 0.9100, 0.0990, -0.2670, -0.4060 ] - [ 2.3500, 0.9240, 0.1980, -0.1360, -0.2780 ] - [ 2.6470, 0.9910, 0.1250, -0.2810, -0.4590 ] - [ 2.2780, 0.7580, -0.0100, -0.3410, -0.4280 ] - [ 2.3810, 0.7800, -0.0380, -0.3950, -0.4890 ] - [ 2.3660, 0.6920, -0.1720, -0.5470, -0.6180 ] - [ 2.4020, 0.7910, -0.0320, -0.3900, -0.4930 ] - [ 2.3100, 0.7000, -0.1430, -0.5230, -0.6350 ] - [ 2.1790, 0.6870, -0.1100, -0.4780, -0.6040 ] - [ 2.3720, 0.6510, -0.2020, -0.5610, -0.6210 ] - [ 2.3300, 0.5930, -0.2660, -0.6260, -0.6740 ] - [ 2.2880, 0.5760, -0.2660, -0.6030, -0.6380 ] - [ 2.2320, 0.5340, -0.3040, -0.6370, -0.6650 ] - [ 2.2730, 0.5140, -0.3360, -0.6620, -0.6660 ] - [ 2.1910, 0.4920, -0.3270, -0.6420, -0.6450 ] - [ 2.2100, 1.2430, 0.6670, 0.3390, 0.0650 ] - [ 2.2760, 1.1140, 0.4740, 0.1460, -0.0670 ] - [ 2.2760, 0.8610, 0.1510, -0.1710, -0.2900 ] - [ 2.1560, 0.7050, -0.0100, -0.3020, -0.3720 ] - [ 2.0850, 0.5510, -0.1840, -0.4560, -0.4760 ] "B3LYP-D3(zero)": - [ 2.4300, 1.7100, 1.1800, 0.7920, 0.2900 ] - [ 2.3900, 1.6810, 1.1590, 0.7770, 0.2930 ] - [ 2.4270, 1.7740, 1.2890, 0.9300, 0.4680 ] - [ 2.5830, 1.6800, 1.0150, 0.5350, -0.0410 ] - [ 2.4810, 1.8130, 1.3240, 0.9670, 0.5190 ] - [ 2.6660, 2.1390, 1.7490, 1.4580, 1.0530 ] - [ 2.8320, 1.5180, 0.5320, -0.1940, -1.0750 ] - [ 2.5530, 1.8850, 1.3950, 1.0400, 0.5980 ] - [ 2.7040, 2.3760, 2.1050, 1.8750, 1.5060 ] - [ 2.6290, 2.3580, 2.1220, 1.9150, 1.5730 ] - [ 2.4490, 1.6800, 1.1180, 0.7100, 0.2020 ] - [ 2.4570, 1.7480, 1.2250, 0.8430, 0.3630 ] - [ 2.6030, 1.8190, 1.2410, 0.8240, 0.3150 ] - [ 2.7110, 1.8190, 1.1620, 0.6890, 0.1210 ] - [ 2.5190, 1.7330, 1.1570, 0.7390, 0.2260 ] - [ 2.5990, 1.3620, 0.5340, 0.0010, -0.5000 ] - [ 2.2550, 1.1110, 0.3370, -0.1640, -0.6360 ] - [ 2.4140, 1.4640, 0.8220, 0.4010, -0.0100 ] - [ 2.3140, 1.3140, 0.6300, 0.1770, -0.2770 ] - [ 2.4500, 1.4730, 0.8140, 0.3870, -0.0220 ] - [ 2.3420, 1.3340, 0.6410, 0.1820, -0.2710 ] - [ 2.9720, 1.1010, -0.2030, -1.0780, -1.9530 ] - [ 2.6770, 1.1240, 0.0540, -0.6540, -1.3550 ] - [ 2.7830, 1.2310, 0.1620, -0.5500, -1.2670 ] - [ 2.3610, -0.1690, -1.9430, -3.1530, -4.4220 ] - [ 2.4900, 0.0260, -1.7140, -2.8990, -4.1450 ] - [ 2.4770, 0.0880, -1.5710, -2.6850, -3.8100 ] - [ 2.2550, 1.3280, 0.6810, 0.2540, -0.1550 ] - [ 2.2040, 1.3240, 0.6920, 0.2560, -0.1900 ] - [ 2.4110, 1.3010, 0.5140, -0.0380, -0.6570 ] - [ 1.8570, 0.5440, -0.3660, -0.9800, -1.6300 ] - [ 2.6920, 1.2720, 0.3060, -0.3220, -0.9250 ] - [ 2.4630, 1.3420, 0.5830, 0.0850, -0.4110 ] - [ 2.5130, 1.3870, 0.6210, 0.1180, -0.3760 ] - [ 2.2930, 1.3170, 0.6230, 0.1440, -0.3460 ] - [ 3.6430, 0.8440, -0.8530, -1.7800, -2.3020 ] - [ 3.0050, 1.1910, 0.1250, -0.4710, -0.8480 ] - [ 2.6790, 1.4270, 0.6510, 0.2020, -0.1400 ] - [ 3.0570, 1.2430, 0.1350, -0.4950, -0.9070 ] - [ 2.6660, 1.3720, 0.5910, 0.1500, -0.1680 ] - [ 2.6720, 1.4430, 0.7130, 0.3110, 0.0090 ] - [ 2.4100, 0.6320, -0.3710, -0.8800, -1.1400 ] - [ 2.1660, 0.9500, 0.2480, -0.1330, -0.4010 ] - [ 2.2090, 0.9820, 0.2840, -0.0870, -0.3480 ] - [ 1.9570, 0.7440, 0.0540, -0.2930, -0.5060 ] - [ 2.2960, 1.4510, 0.8720, 0.4920, 0.1190 ] - [ 2.1790, 1.0670, 0.3090, -0.1960, -0.7350 ] - [ 2.1110, -0.0940, -1.6370, -2.6640, -3.6730 ] - [ 2.3540, 1.4860, 0.8960, 0.5070, 0.1350 ] - [ 2.2520, 1.2410, 0.5550, 0.0950, -0.3890 ] - [ 2.2970, 0.4920, -0.7350, -1.5350, -2.3090 ] - [ 1.2920, -3.5740, -7.0800, -9.5560, -12.3010 ] - [ 1.7080, -1.7360, -4.1680, -5.8260, -7.5290 ] - [ 2.2700, 1.1090, 0.3280, -0.1870, -0.7170 ] - [ 2.3330, 1.2680, 0.5530, 0.0800, -0.4070 ] - [ 2.3030, 1.4060, 0.7880, 0.3780, -0.0250 ] - [ 2.2110, 1.0120, 0.1960, -0.3450, -0.9120 ] - [ 2.2200, -0.1400, -1.8050, -2.9330, -4.0670 ] - 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[ 2.4890, 2.1620, 1.9080, 1.7100, 1.3960 ] - [ 2.3700, 1.6650, 1.2290, 0.9550, 0.6530 ] - [ 2.4830, 2.0880, 1.7980, 1.5730, 1.2420 ] - [ 1.5570, -0.5810, -1.7800, -2.3630, -2.5080 ] - [ 1.3690, -0.9010, -2.1680, -2.7800, -2.9100 ] - [ 1.3240, -0.7090, -1.8420, -2.3820, -2.4930 ] - [ 2.4930, 2.1780, 1.9360, 1.7440, 1.4450 ] - [ 2.3740, 1.6560, 1.2210, 0.9500, 0.6600 ] - [ 2.4520, 2.0380, 1.7530, 1.5410, 1.2410 ] - [ 2.4660, 2.1330, 1.8700, 1.6520, 1.3030 ] - [ 2.4080, 2.0810, 1.8390, 1.6500, 1.3550 ] - [ 2.4640, 2.1080, 1.8340, 1.6180, 1.2770 ] - [ 1.4410, -0.3360, -1.3070, -1.7540, -1.8380 ] - [ 2.4480, 2.0840, 1.8210, 1.6160, 1.3120 ] - [ 2.5860, 2.3460, 2.1460, 1.9730, 1.6730 ] - [ 2.3350, 1.6120, 1.1950, 0.9530, 0.7160 ] - [ 2.2840, 1.3260, 0.7800, 0.4710, 0.2250 ] - [ 2.4950, 2.1890, 1.9570, 1.7700, 1.4740 ] - [ 2.3020, 1.5000, 1.0370, 0.7700, 0.5270 ] - [ 2.4640, 2.0950, 1.8230, 1.6100, 1.2920 ] - [ 2.5080, 2.2290, 2.0050, 1.8210, 1.5140 ] - [ 2.3330, 1.5900, 1.1560, 0.9030, 0.6550 ] - 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[ 2.9830, 1.7530, 1.0210, 0.6030, 0.2240 ] - [ 2.9050, 1.6860, 0.9760, 0.5820, 0.2350 ] - [ 2.8830, 1.4940, 0.6760, 0.2260, -0.1050 ] - [ 3.8150, 1.8340, 0.6660, 0.0340, -0.3740 ] - [ 2.9640, 1.8230, 1.1400, 0.7380, 0.3530 ] - [ 2.8810, 1.7650, 1.1140, 0.7400, 0.3830 ] - [ 2.8460, 1.4360, 0.6040, 0.1510, -0.1960 ] - [ 2.6470, 1.9330, 1.4940, 1.2160, 0.8900 ] - [ 2.5940, 1.8100, 1.3500, 1.0780, 0.7840 ] - [ 2.7710, 1.9050, 1.3790, 1.0620, 0.7260 ] - [ 2.6320, 1.9060, 1.4570, 1.1700, 0.8340 ] - [ 2.5830, 1.7720, 1.2950, 1.0110, 0.7080 ] - [ 2.7460, 1.8990, 1.3810, 1.0630, 0.7170 ] - [ 3.0040, 0.7670, -0.4910, -1.1170, -1.3910 ] - [ 2.9830, 1.9650, 1.3570, 0.9980, 0.6570 ] - [ 2.8420, 1.9050, 1.3410, 1.0030, 0.6600 ] - [ 2.6010, 2.1110, 1.7650, 1.5090, 1.1450 ] - [ 2.5910, 2.0370, 1.6730, 1.4230, 1.0900 ] - [ 2.6820, 2.0950, 1.7020, 1.4270, 1.0680 ] - [ 3.1470, 0.4390, -1.1490, -1.9690, -2.3540 ] - [ 2.7350, 2.0930, 1.6830, 1.4010, 1.0510 ] - [ 3.2310, 0.6710, -0.8110, -1.5680, -1.9210 ] - [ 2.5700, 1.8060, 1.3690, 1.1190, 0.8550 ] - [ 2.8030, 1.5800, 0.8610, 0.4610, 0.1360 ] - [ 2.6620, 1.8300, 1.3430, 1.0520, 0.7520 ] - [ 2.5580, 1.7680, 1.3120, 1.0480, 0.7720 ] - [ 2.6550, 1.5590, 0.9200, 0.5580, 0.2430 ] - [ 2.6380, 1.7900, 1.2910, 0.9940, 0.6870 ] - [ 2.5780, 2.1040, 1.7870, 1.5580, 1.2450 ] - [ 2.7720, 1.7600, 1.1550, 0.8000, 0.4510 ] - [ 2.6560, 2.0720, 1.6980, 1.4360, 1.1020 ] - [ 2.5730, 1.8510, 1.4230, 1.1620, 0.8680 ] - [ 2.5780, 1.8150, 1.3630, 1.0880, 0.7830 ] - [ 2.5830, 2.0910, 1.7570, 1.5140, 1.1780 ] - [ 3.3410, 1.9510, 1.1160, 0.6580, 0.2970 ] - [ 3.2280, 1.9080, 1.1210, 0.6900, 0.3330 ] - [ 3.1630, 1.8890, 1.1340, 0.7170, 0.3590 ] - [ 3.1960, 1.9900, 1.2870, 0.8940, 0.5370 ] - [ 3.0470, 1.9170, 1.2580, 0.8840, 0.5300 ] - [ 2.9730, 2.0780, 1.5460, 1.2140, 0.8410 ] - [ 2.6320, 1.5420, 0.8120, 0.3370, -0.1110 ] - [ 2.5150, 1.4890, 0.7930, 0.3270, -0.1470 ] - [ 2.8220, 1.3910, 0.4520, -0.1470, -0.7390 ] - [ 2.6770, 0.7070, -0.5750, -1.3690, -2.0530 ] - [ 2.7230, 1.5460, 0.7610, 0.2460, -0.2730 ] - 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[ 2.4080, 0.6880, -0.2200, -0.6540, -0.8240 ] - [ 2.3560, 0.6360, -0.2690, -0.7010, -0.8620 ] - [ 2.3770, 0.6720, -0.2290, -0.6480, -0.8100 ] - [ 2.3080, 0.6230, -0.2720, -0.6860, -0.8410 ] - [ 2.4340, 0.6710, -0.2610, -0.6930, -0.8490 ] - [ 2.3070, 0.6020, -0.2970, -0.7140, -0.8560 ] - [ 2.1870, 1.2430, 0.6760, 0.3460, 0.0580 ] - [ 2.2970, 1.1650, 0.5310, 0.1910, -0.0570 ] - [ 2.4130, 1.0090, 0.2600, -0.1190, -0.3260 ] - [ 2.3520, 0.9020, 0.1310, -0.2390, -0.4210 ] - [ 2.3680, 0.8090, -0.0170, -0.3950, -0.5560 ] "B3LYP-NL": - [ 2.4460, 1.7280, 1.1960, 0.8080, 0.3230 ] - [ 2.3960, 1.7040, 1.1870, 0.8060, 0.3300 ] - [ 2.3720, 1.7480, 1.2810, 0.9330, 0.4880 ] - [ 2.5820, 1.7200, 1.0810, 0.6140, 0.0410 ] - [ 2.4800, 1.8470, 1.3780, 1.0310, 0.5910 ] - [ 2.8180, 2.3050, 1.9180, 1.6240, 1.2230 ] - [ 2.6580, 1.4070, 0.4780, -0.2010, -1.0240 ] - [ 2.5240, 1.8840, 1.4120, 1.0680, 0.6370 ] - [ 2.8610, 2.5310, 2.2620, 2.0360, 1.6770 ] - [ 2.7550, 2.4620, 2.2070, 1.9860, 1.6240 ] - [ 2.4840, 1.7270, 1.1670, 0.7550, 0.2470 ] - [ 2.4560, 1.7710, 1.2620, 0.8840, 0.4090 ] - [ 2.6470, 1.9000, 1.3450, 0.9380, 0.4290 ] - [ 2.7240, 1.8740, 1.2480, 0.7930, 0.2370 ] - [ 2.5600, 1.7960, 1.2310, 0.8140, 0.2960 ] - [ 2.7030, 1.5230, 0.7260, 0.2060, -0.3130 ] - [ 2.4010, 1.3200, 0.5880, 0.1110, -0.3670 ] - [ 2.5370, 1.6130, 0.9820, 0.5590, 0.1100 ] - [ 2.4200, 1.4680, 0.8160, 0.3800, -0.0790 ] - [ 2.4480, 1.5320, 0.9130, 0.5050, 0.0810 ] - [ 2.3090, 1.3730, 0.7410, 0.3260, -0.1000 ] - [ 2.7520, 1.0470, -0.1190, -0.8890, -1.6500 ] - [ 2.5130, 1.0970, 0.1330, -0.5020, -1.1310 ] - [ 2.4030, 1.0060, 0.0670, -0.5430, -1.1280 ] - [ 1.9180, -0.4950, -2.1670, -3.2860, -4.3940 ] - [ 1.9140, -0.4330, -2.0630, -3.1490, -4.2240 ] - [ 1.7650, -0.4930, -2.0370, -3.0510, -4.0130 ] - [ 2.2370, 1.3970, 0.8200, 0.4370, 0.0310 ] - [ 2.1060, 1.3190, 0.7770, 0.4160, 0.0310 ] - [ 2.1860, 1.1760, 0.4860, 0.0270, -0.4390 ] - [ 1.4680, 0.2100, -0.6480, -1.2090, -1.7370 ] - [ 2.7440, 1.4180, 0.5130, -0.0820, -0.6720 ] - [ 2.5170, 1.4610, 0.7400, 0.2610, -0.2360 ] - [ 2.4110, 1.3780, 0.6800, 0.2250, -0.2350 ] - [ 2.1880, 1.3020, 0.6950, 0.2890, -0.1320 ] - [ 3.5780, 0.9660, -0.6160, -1.5040, -2.0730 ] - [ 3.1920, 1.4470, 0.3900, -0.2330, -0.7020 ] - [ 2.8190, 1.6110, 0.8470, 0.3790, -0.0380 ] - [ 2.8570, 1.2060, 0.1980, -0.3850, -0.8090 ] - [ 2.6600, 1.4510, 0.7070, 0.2660, -0.0990 ] - [ 2.5690, 1.4530, 0.7730, 0.3790, 0.0510 ] - [ 2.6800, 1.0270, 0.0430, -0.5050, -0.8760 ] - [ 2.4550, 1.2680, 0.5430, 0.1200, -0.2280 ] - [ 2.3550, 1.2010, 0.5080, 0.1120, -0.2050 ] - [ 2.1840, 1.0920, 0.4310, 0.0570, -0.2410 ] - [ 2.2200, 1.4070, 0.8610, 0.5030, 0.1310 ] - [ 2.1030, 1.0090, 0.2650, -0.2220, -0.7050 ] - [ 1.6770, -0.4110, -1.8560, -2.8130, -3.7490 ] - [ 2.2060, 1.3900, 0.8530, 0.5070, 0.1620 ] - [ 2.0800, 1.1040, 0.4590, 0.0470, -0.3500 ] - [ 1.8690, 0.1540, -0.9990, -1.7400, -2.4190 ] - [ 0.3090, -4.4750, -7.8880, -10.2630, -12.7980 ] - [ 0.8210, -2.4980, -4.8120, -6.3620, -7.8990 ] - [ 2.1450, 1.0080, 0.2450, -0.2460, -0.7190 ] - [ 2.1070, 1.0900, 0.4240, 0.0020, -0.3950 ] - [ 2.2910, 1.4090, 0.8140, 0.4230, 0.0230 ] - [ 2.2220, 1.0460, 0.2380, -0.2970, -0.8330 ] - [ 1.8510, -0.3880, -1.9480, -2.9950, -4.0420 ] - [ 0.7230, -4.4360, -8.1360, -10.7220, -13.5440 ] - [ 2.1940, 0.9710, 0.1480, -0.3860, -0.9000 ] - [ 1.9960, 0.8600, 0.1270, -0.3230, -0.7050 ] - [ 2.0000, 1.1360, 0.5810, 0.2370, -0.0810 ] - [ 2.2830, 1.3790, 0.7940, 0.4280, 0.0790 ] - [ 2.2240, 1.6030, 1.1930, 0.9200, 0.6190 ] - [ 2.0230, 0.9740, 0.2960, -0.1210, -0.4840 ] - [ 2.3680, 1.4510, 0.8340, 0.4310, 0.0210 ] - [ 2.3530, 1.1380, 0.3070, -0.2430, -0.7920 ] - [ 2.0910, -0.2020, -1.8000, -2.8750, -3.9500 ] - [ 1.0610, -4.0120, -7.6630, -10.2090, -12.9740 ] - [ 2.3390, 1.0590, 0.1960, -0.3620, -0.9020 ] - [ 2.4960, 1.4940, 0.8980, 0.5590, 0.3030 ] - [ 2.4720, 1.7270, 1.2510, 0.9500, 0.6200 ] - [ 2.3970, 1.6770, 1.2230, 0.9420, 0.6370 ] - [ 2.3750, 1.4010, 0.8380, 0.5310, 0.3120 ] - [ 2.3660, 1.5830, 1.1000, 0.8050, 0.5100 ] - [ 2.3110, 1.5490, 1.0840, 0.8040, 0.5280 ] - [ 2.0890, 1.1290, 0.5490, 0.2040, -0.0810 ] - [ 2.0790, 1.0950, 0.5090, 0.1780, -0.0930 ] - [ 2.6090, 1.4500, 0.7620, 0.3650, 0.0720 ] - [ 2.5630, 1.7500, 1.2240, 0.8940, 0.5420 ] - [ 2.4910, 1.7060, 1.2060, 0.8950, 0.5660 ] - [ 2.1350, 1.0790, 0.4430, 0.0700, -0.2270 ] - [ 2.0880, 0.0330, -1.0500, -1.5200, -1.6190 ] - [ 1.9610, 0.2390, -0.7000, -1.1540, -1.3170 ] - [ 2.0940, 0.6450, -0.1360, -0.5120, -0.6780 ] - [ 1.5740, 0.1320, -0.6560, -1.0300, -1.1440 ] - [ 2.8940, 1.3950, 0.4960, 0.0040, -0.3380 ] - [ 2.7090, 1.7660, 1.1670, 0.7920, 0.4260 ] - [ 2.5240, 1.5680, 0.9820, 0.6280, 0.3060 ] - [ 2.2800, 1.1220, 0.4200, 0.0180, -0.3120 ] - [ 2.3890, 2.0480, 1.7730, 1.5410, 1.1770 ] - [ 2.3600, 2.0250, 1.7750, 1.5750, 1.2690 ] - [ 2.3550, 2.0180, 1.7880, 1.6100, 1.3460 ] - [ 2.3850, 2.0210, 1.7450, 1.5190, 1.1660 ] - [ 2.3570, 1.9800, 1.7110, 1.5090, 1.2100 ] - [ 2.3930, 1.9890, 1.6910, 1.4680, 1.1270 ] - [ 1.1120, -0.8000, -1.8850, -2.4240, -2.5960 ] - [ 1.1040, -0.6150, -1.5400, -1.9680, -2.0400 ] - [ 0.8060, -1.4430, -2.7380, -3.4000, -3.6240 ] - [ 2.3790, 2.0170, 1.7450, 1.5350, 1.2080 ] - [ 2.3810, 2.0060, 1.7440, 1.5460, 1.2600 ] - [ 2.4100, 1.9980, 1.7000, 1.4770, 1.1550 ] - [ 1.0700, -1.4440, -2.8910, -3.6250, -3.8880 ] - [ 2.4570, 2.0480, 1.7560, 1.5320, 1.2100 ] - [ 2.0950, 1.2540, 0.7010, 0.3510, 0.0090 ] - [ 1.8580, 0.8570, 0.1970, -0.2220, -0.6090 ] - [ 1.5400, -0.3590, -1.6380, -2.4650, -3.2270 ] - [ 2.2150, 1.3300, 0.7430, 0.3660, -0.0120 ] - [ 2.1050, 1.1100, 0.4460, 0.0210, -0.3900 ] - [ 1.8650, 0.2720, -0.7910, -1.4670, -2.0730 ] - [ 0.1810, -3.2540, -5.6270, -7.2080, -8.7630 ] - [ 0.5660, -2.3420, -4.3080, -5.5790, -6.7280 ] - [ 1.8550, 0.8030, 0.1170, -0.3130, -0.6990 ] - [ 2.1270, 1.0500, 0.3380, -0.1140, -0.5410 ] - [ 2.1490, 1.2840, 0.7110, 0.3420, -0.0250 ] - [ 1.9760, 0.9120, 0.2010, -0.2570, -0.6940 ] - [ 1.5210, -0.4120, -1.7270, -2.5820, -3.3730 ] - [ 0.2440, -3.6570, -6.3770, -8.2000, -10.0050 ] - [ 1.9390, 0.8360, 0.1080, -0.3530, -0.7740 ] - [ 2.0950, 1.2830, 0.7470, 0.4040, 0.0640 ] - [ 1.8990, 0.8990, 0.2340, -0.1930, -0.5940 ] - [ 1.4220, -0.3750, -1.5870, -2.3660, -3.0700 ] - [ 0.0840, -3.4710, -5.9220, -7.5560, -9.1350 ] - [ 1.8850, 0.8540, 0.1790, -0.2460, -0.6310 ] - [ 2.1400, 1.1330, 0.5730, 0.2790, 0.1230 ] - [ 2.2210, 1.4580, 0.9950, 0.7260, 0.4760 ] - [ 2.1650, 1.4320, 0.9950, 0.7420, 0.5100 ] - [ 2.3650, 0.8440, -0.0370, -0.5050, -0.7890 ] - [ 2.3930, 1.3600, 0.7320, 0.3580, 0.0370 ] - [ 2.2860, 1.1930, 0.5470, 0.1750, -0.1150 ] - [ 1.7390, 0.7670, 0.2090, -0.0940, -0.2970 ] - [ 1.9430, 0.8680, 0.2370, -0.1150, -0.3610 ] - [ 2.2830, 1.2070, 0.5930, 0.2590, 0.0400 ] - [ 2.3200, 1.5250, 1.0320, 0.7340, 0.4520 ] - [ 2.3380, 1.6140, 1.1630, 0.8880, 0.6050 ] - [ 1.8410, 0.8480, 0.2660, -0.0570, -0.2850 ] - [ 2.1140, 1.2060, 0.6890, 0.4100, 0.2360 ] - [ 2.2910, 1.5460, 1.0850, 0.8080, 0.5350 ] - [ 2.2360, 1.5710, 1.1600, 0.9110, 0.6460 ] - [ 1.8580, 0.9230, 0.3750, 0.0700, -0.1540 ] - [ 2.4210, 2.1340, 1.9100, 1.7220, 1.4150 ] - [ 2.2630, 1.6450, 1.2560, 1.0080, 0.7240 ] - [ 2.3970, 2.1340, 1.9360, 1.7730, 1.5100 ] - [ 2.1850, 1.5030, 1.0980, 0.8590, 0.6140 ] - [ 2.3880, 2.0470, 1.7870, 1.5820, 1.2580 ] - [ 2.3350, 1.9830, 1.7340, 1.5520, 1.2800 ] - [ 2.3890, 2.0750, 1.8370, 1.6540, 1.3570 ] - [ 2.3120, 1.6060, 1.1650, 0.8870, 0.5960 ] - [ 2.3890, 2.0000, 1.7200, 1.5090, 1.1980 ] - [ 0.6280, -1.2190, -2.2010, -2.6380, -2.6580 ] - [ 0.6630, -1.3570, -2.4380, -2.9200, -2.9430 ] - [ 0.5940, -1.2000, -2.1570, -2.5830, -2.6050 ] - [ 2.3890, 2.0880, 1.8620, 1.6850, 1.4040 ] - [ 2.3590, 1.6450, 1.2000, 0.9220, 0.6340 ] - [ 2.3450, 1.9410, 1.6670, 1.4680, 1.1910 ] - [ 2.3910, 2.0700, 1.8190, 1.6110, 1.2760 ] - [ 2.3340, 2.0190, 1.7910, 1.6140, 1.3340 ] - [ 2.3880, 2.0430, 1.7780, 1.5710, 1.2450 ] - [ 0.8420, -0.7250, -1.5550, -1.9210, -1.9430 ] - [ 2.3490, 1.9980, 1.7500, 1.5570, 1.2710 ] - [ 2.4670, 2.2540, 2.0760, 1.9210, 1.6420 ] - [ 2.0530, 1.4170, 1.0490, 0.8370, 0.6370 ] - [ 2.1160, 1.2330, 0.7220, 0.4280, 0.1960 ] - [ 2.3580, 2.0760, 1.8660, 1.7000, 1.4310 ] - [ 2.0600, 1.3330, 0.9100, 0.6630, 0.4490 ] - [ 2.3450, 1.9920, 1.7380, 1.5430, 1.2500 ] - [ 2.3960, 2.1390, 1.9340, 1.7680, 1.4840 ] - [ 2.0990, 1.4230, 1.0260, 0.7950, 0.5780 ] - [ 2.3510, 2.0330, 1.7880, 1.5980, 1.2950 ] - [ 2.3640, 2.0620, 1.8260, 1.6360, 1.3230 ] - [ 2.6110, 1.5990, 0.9330, 0.5070, 0.0790 ] - [ 2.5130, 1.4290, 0.7150, 0.2590, -0.1820 ] - [ 2.7000, 0.9830, -0.1480, -0.8590, -1.4970 ] - [ 1.8840, -1.2860, -3.4100, -4.7630, -5.9450 ] - [ 2.7310, 1.5080, 0.7040, 0.1910, -0.2980 ] - [ 2.5280, 1.5620, 0.9300, 0.5240, 0.1190 ] - [ 2.4180, 1.3880, 0.7110, 0.2820, -0.1320 ] - [ 2.5670, 0.9600, -0.0860, -0.7360, -1.3070 ] - [ 1.8840, -1.1440, -3.1570, -4.4220, -5.5010 ] - [ 2.5510, 1.4180, 0.6780, 0.2110, -0.2300 ] - [ 2.6200, 1.6050, 0.9360, 0.5060, 0.0760 ] - [ 2.5890, 1.3900, 0.5940, 0.0850, -0.4060 ] - [ 2.7770, 0.6500, -0.7700, -1.6780, -2.5110 ] - [ 2.6090, -1.9550, -5.1140, -7.2260, -9.3160 ] - [ 2.7340, 1.4130, 0.5410, -0.0140, -0.5360 ] - [ 3.5470, 1.7210, 0.6300, 0.0170, -0.4250 ] - [ 2.9950, 1.7960, 1.0470, 0.5960, 0.1800 ] - 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[ 2.0660, 0.7940, 0.0960, -0.2550, -0.4450 ] - [ 1.6640, 0.5590, -0.0210, -0.2910, -0.4040 ] - [ 1.8310, 0.6600, 0.0390, -0.2620, -0.4060 ] - [ 1.7830, 0.6520, 0.0520, -0.2390, -0.3750 ] - [ 1.7540, 0.6930, 0.1310, -0.1410, -0.2760 ] - [ 2.3970, 1.0610, 0.3270, -0.0490, -0.2730 ] - [ 2.3850, 1.1010, 0.3940, 0.0280, -0.1990 ] - [ 2.4560, 1.1030, 0.3500, -0.0400, -0.2840 ] - [ 2.1080, 0.8380, 0.1660, -0.1610, -0.3200 ] - [ 2.1390, 0.8410, 0.1510, -0.1860, -0.3500 ] - [ 1.9540, 0.6840, 0.0120, -0.3020, -0.4340 ] - [ 2.1380, 0.8290, 0.1340, -0.2020, -0.3650 ] - [ 1.7700, 0.5470, -0.0960, -0.3920, -0.5110 ] - [ 1.6120, 0.4960, -0.0960, -0.3750, -0.4960 ] - [ 2.1090, 0.7190, -0.0030, -0.3360, -0.4680 ] - [ 1.9920, 0.6620, -0.0290, -0.3490, -0.4710 ] - [ 2.1100, 0.7150, -0.0010, -0.3330, -0.4620 ] - [ 1.9950, 0.6740, -0.0090, -0.3250, -0.4490 ] - [ 2.2000, 0.7600, 0.0170, -0.3270, -0.4600 ] - [ 2.0760, 0.7270, 0.0310, -0.2940, -0.4220 ] - [ 1.8410, 0.9860, 0.4870, 0.2090, -0.0150 ] - [ 1.6590, 0.7330, 0.2420, 0.0030, -0.1320 ] - [ 1.8280, 0.7090, 0.1300, -0.1330, -0.2550 ] - [ 2.2520, 1.2210, 0.5760, 0.1880, -0.1490 ] - [ 2.2110, 1.2320, 0.6160, 0.2420, -0.0930 ] - [ 2.3510, 1.1590, 0.4210, -0.0180, -0.3790 ] - [ 2.5020, 0.9860, 0.0490, -0.4970, -0.9150 ] - [ 2.2870, 1.2030, 0.5250, 0.1190, -0.2310 ] - [ 2.4090, 0.6370, -0.3260, -0.7920, -0.9760 ] - [ 2.3620, 1.0030, 0.2410, -0.1550, -0.3910 ] - [ 2.2150, 0.9030, 0.1850, -0.1790, -0.3770 ] - [ 1.8890, 0.6860, 0.0310, -0.2970, -0.4540 ] - [ 2.0010, 0.8140, 0.1700, -0.1500, -0.3210 ] - [ 1.9950, 0.8000, 0.1570, -0.1550, -0.3160 ] - [ 2.1880, 0.8240, 0.0790, -0.2940, -0.4890 ] - [ 1.6170, 0.0980, -0.6530, -0.9640, -0.9680 ] - [ 2.1500, 0.7340, -0.0340, -0.4120, -0.5930 ] - [ 1.7140, 0.5130, -0.1100, -0.3960, -0.5010 ] - [ 1.9250, 0.6400, -0.0400, -0.3650, -0.5070 ] - [ 1.8520, 0.6160, -0.0350, -0.3450, -0.4740 ] - [ 1.8160, 0.6760, 0.0750, -0.2120, -0.3410 ] - [ 2.4880, 1.0250, 0.2320, -0.1620, -0.3730 ] - [ 2.3870, 1.0320, 0.2970, -0.0720, -0.2770 ] - [ 2.5570, 1.0650, 0.2460, -0.1690, -0.4030 ] - [ 2.1200, 0.7720, 0.0700, -0.2650, -0.4040 ] - [ 2.1720, 0.7760, 0.0440, -0.3050, -0.4500 ] - [ 2.0190, 0.6230, -0.1030, -0.4350, -0.5500 ] - [ 2.1880, 0.7750, 0.0330, -0.3190, -0.4660 ] - [ 1.8880, 0.5440, -0.1610, -0.4840, -0.6020 ] - [ 1.6930, 0.4760, -0.1660, -0.4690, -0.5810 ] - [ 2.0320, 0.5780, -0.1650, -0.5020, -0.5980 ] - [ 2.1570, 0.6520, -0.1170, -0.4660, -0.5770 ] - [ 2.0910, 0.6070, -0.1460, -0.4810, -0.5790 ] - [ 2.0020, 0.5670, -0.1640, -0.4870, -0.5800 ] - [ 2.1560, 0.6200, -0.1560, -0.4980, -0.5920 ] - [ 2.0570, 0.5980, -0.1420, -0.4690, -0.5600 ] - [ 1.8360, 0.9790, 0.4830, 0.2070, -0.0110 ] - [ 1.7510, 0.7770, 0.2580, 0.0040, -0.1440 ] - [ 1.9200, 0.7120, 0.0990, -0.1840, -0.3010 ] - [ 1.9830, 0.6890, 0.0350, -0.2590, -0.3660 ] - [ 2.3990, 1.2750, 0.5800, 0.1670, -0.1790 ] - [ 2.3750, 1.3070, 0.6390, 0.2370, -0.1130 ] - [ 2.5970, 1.2610, 0.4390, -0.0450, -0.4320 ] - [ 2.9450, 1.1450, 0.0380, -0.6030, -1.0880 ] - [ 2.4630, 1.2680, 0.5280, 0.0890, -0.2750 ] - [ 2.5960, 0.5300, -0.5720, -1.0880, -1.2450 ] - [ 2.5060, 1.0020, 0.1730, -0.2470, -0.4730 ] - [ 2.3210, 0.8860, 0.1090, -0.2710, -0.4550 ] - [ 2.0860, 0.7340, 0.0030, -0.3510, -0.5080 ] - [ 2.1950, 0.8540, 0.1260, -0.2340, -0.4150 ] - [ 2.1340, 0.8280, 0.1300, -0.2050, -0.3670 ] - [ 2.2860, 0.7690, -0.0530, -0.4560, -0.6390 ] - [ 1.8370, 0.0810, -0.7870, -1.1370, -1.1220 ] - [ 2.3260, 0.7070, -0.1660, -0.5910, -0.7710 ] - [ 1.8520, 0.5070, -0.1890, -0.5090, -0.6120 ] - [ 2.0870, 0.6570, -0.0970, -0.4570, -0.6020 ] - [ 2.0130, 0.6220, -0.1100, -0.4580, -0.5890 ] - [ 1.9340, 0.6840, 0.0270, -0.2850, -0.4140 ] - [ 2.6260, 1.0070, 0.1420, -0.2770, -0.4750 ] - [ 2.4760, 1.0090, 0.2260, -0.1570, -0.3470 ] - [ 2.8130, 1.1010, 0.1680, -0.2970, -0.5360 ] - [ 2.2090, 0.7440, -0.0140, -0.3620, -0.4860 ] - [ 2.3090, 0.7630, -0.0440, -0.4180, -0.5510 ] - [ 2.1610, 0.5980, -0.2080, -0.5710, -0.6700 ] - [ 2.3200, 0.7640, -0.0490, -0.4230, -0.5580 ] - [ 2.0560, 0.5610, -0.2210, -0.5790, -0.6930 ] - [ 1.8880, 0.5160, -0.2110, -0.5490, -0.6650 ] - [ 2.2620, 0.6080, -0.2300, -0.6000, -0.6890 ] - [ 2.2080, 0.5470, -0.2930, -0.6640, -0.7470 ] - [ 2.1670, 0.5330, -0.2880, -0.6370, -0.7050 ] - [ 2.1100, 0.4900, -0.3280, -0.6740, -0.7390 ] - [ 2.1930, 0.5070, -0.3340, -0.6850, -0.7360 ] - [ 2.1170, 0.4850, -0.3310, -0.6730, -0.7230 ] - [ 1.9250, 1.0330, 0.5150, 0.2260, -0.0040 ] - [ 1.9320, 0.8800, 0.3150, 0.0330, -0.1330 ] - [ 2.0680, 0.7480, 0.0770, -0.2320, -0.3510 ] - [ 1.9710, 0.6150, -0.0630, -0.3550, -0.4350 ] - [ 1.9470, 0.4990, -0.2130, -0.5000, -0.5460 ] "BLYP": - [ 3.3040, 2.5330, 1.9460, 1.5030, 0.9140 ] - [ 3.0440, 2.3220, 1.7720, 1.3540, 0.8040 ] - [ 2.8260, 2.1800, 1.6860, 1.3090, 0.8070 ] - [ 3.5260, 2.6160, 1.9250, 1.4040, 0.7230 ] - [ 3.1060, 2.4360, 1.9270, 1.5390, 1.0180 ] - [ 3.4290, 2.8610, 2.4200, 2.0760, 1.5840 ] - [ 3.2370, 1.9850, 1.0460, 0.3520, -0.5150 ] - [ 2.8910, 2.2410, 1.7530, 1.3880, 0.9080 ] - [ 3.0190, 2.6650, 2.3730, 2.1290, 1.7400 ] - [ 2.6760, 2.3900, 2.1400, 1.9250, 1.5710 ] - [ 3.4270, 2.6150, 1.9970, 1.5270, 0.9050 ] - [ 3.1290, 2.4110, 1.8640, 1.4460, 0.8900 ] - [ 3.5670, 2.7620, 2.1480, 1.6800, 1.0560 ] - [ 3.2760, 2.4050, 1.7540, 1.2700, 0.6520 ] - [ 3.5550, 2.7310, 2.1020, 1.6220, 0.9810 ] - [ 5.4080, 3.9860, 2.9560, 2.2130, 1.2890 ] - [ 4.3590, 3.1210, 2.2300, 1.6000, 0.8340 ] - [ 4.0770, 3.0010, 2.2260, 1.6650, 0.9730 ] - [ 3.6570, 2.6000, 1.8410, 1.3030, 0.6520 ] - [ 3.9100, 2.8490, 2.0920, 1.5530, 0.8950 ] - [ 3.4910, 2.4510, 1.7150, 1.2020, 0.5910 ] - [ 6.2940, 4.3150, 2.8820, 1.8560, 0.6230 ] - [ 4.7000, 3.1050, 1.9660, 1.1620, 0.2250 ] - [ 4.4440, 2.8750, 1.7680, 0.9970, 0.1200 ] - [ 5.1450, 2.5590, 0.7060, -0.5960, -2.0650 ] - [ 4.1600, 1.6970, -0.0600, -1.2780, -2.6180 ] - [ 3.8130, 1.4360, -0.2340, -1.3770, -2.5900 ] - [ 3.7790, 2.7840, 2.0630, 1.5450, 0.9010 ] - [ 3.3550, 2.4460, 1.7880, 1.3190, 0.7420 ] - [ 4.1730, 2.9720, 2.1020, 1.4780, 0.7260 ] - [ 3.5480, 2.1110, 1.0830, 0.3610, -0.4570 ] - [ 5.9600, 4.3450, 3.1680, 2.3160, 1.2630 ] - [ 4.4030, 3.1680, 2.2770, 1.6390, 0.8570 ] - [ 4.1680, 2.9630, 2.1040, 1.4990, 0.7710 ] - [ 4.0030, 2.9320, 2.1540, 1.5930, 0.8990 ] - [ 12.0630, 8.4850, 6.0120, 4.3210, 2.3550 ] - [ 7.9200, 5.5990, 4.0170, 2.9150, 1.6490 ] - [ 5.6470, 4.0690, 2.9680, 2.2000, 1.2880 ] - [ 7.4160, 5.2230, 3.7150, 2.6730, 1.4800 ] - [ 5.2580, 3.7050, 2.6490, 1.9280, 1.1060 ] - [ 4.8630, 3.4300, 2.4630, 1.8160, 1.0790 ] - [ 7.0460, 4.8680, 3.3960, 2.4080, 1.3050 ] - [ 4.9880, 3.4610, 2.4310, 1.7380, 0.9490 ] - [ 4.6910, 3.2210, 2.2420, 1.5950, 0.8690 ] - [ 4.5240, 3.1120, 2.1640, 1.5420, 0.8480 ] - [ 3.3600, 2.4290, 1.7700, 1.3080, 0.7560 ] - [ 3.1650, 2.0000, 1.1820, 0.6210, -0.0070 ] - [ 3.9130, 1.6630, 0.0600, -1.0480, -2.2650 ] - [ 3.3020, 2.3680, 1.7190, 1.2680, 0.7440 ] - [ 3.0760, 2.0130, 1.2830, 0.7870, 0.2360 ] - [ 3.7020, 1.8410, 0.5460, -0.3300, -1.2600 ] - [ 3.4670, -1.5500, -5.1870, -7.7730, -10.6900 ] - [ 2.9560, -0.4790, -2.9160, -4.5930, -6.3770 ] - [ 3.6800, 2.4060, 1.5120, 0.8980, 0.2010 ] - [ 3.4880, 2.3320, 1.5370, 0.9930, 0.3820 ] - [ 3.7930, 2.7640, 2.0280, 1.5060, 0.8720 ] - [ 3.5380, 2.2760, 1.3790, 0.7560, 0.0470 ] - [ 4.6830, 2.2410, 0.4860, -0.7480, -2.1410 ] - [ 4.5160, -0.9150, -4.8750, -7.7070, -10.9760 ] - [ 4.2110, 2.8080, 1.8150, 1.1220, 0.3210 ] - [ 4.7260, 3.3090, 2.3130, 1.6200, 0.8130 ] - [ 3.8670, 2.7990, 2.0540, 1.5340, 0.9090 ] - [ 4.8900, 3.6840, 2.8260, 2.2160, 1.4480 ] - [ 4.0330, 3.1820, 2.5670, 2.1130, 1.5120 ] - [ 4.9250, 3.5520, 2.5760, 1.8910, 1.0680 ] - [ 3.9610, 2.8930, 2.1300, 1.5900, 0.9360 ] - [ 3.7130, 2.4140, 1.4940, 0.8540, 0.1260 ] - [ 4.9380, 2.4520, 0.6660, -0.5940, -2.0110 ] - [ 4.5530, -0.7430, -4.6140, -7.3750, -10.5390 ] - [ 4.4530, 2.9920, 1.9540, 1.2320, 0.3940 ] - [ 5.2560, 3.8720, 2.9330, 2.2900, 1.5430 ] - [ 3.8920, 2.9320, 2.2660, 1.8030, 1.2190 ] - [ 3.7410, 2.8130, 2.1780, 1.7420, 1.1960 ] - [ 5.0210, 3.6750, 2.7770, 2.1730, 1.4770 ] - [ 3.8390, 2.8280, 2.1440, 1.6790, 1.1140 ] - [ 3.7080, 2.7270, 2.0710, 1.6260, 1.0930 ] - [ 3.8390, 2.6260, 1.8250, 1.2850, 0.6920 ] - [ 3.8690, 2.6280, 1.8160, 1.2880, 0.7000 ] - [ 6.2940, 4.6390, 3.5080, 2.7200, 1.7880 ] - [ 4.4460, 3.3500, 2.5760, 2.0330, 1.3450 ] - [ 4.2470, 3.1920, 2.4580, 1.9480, 1.3050 ] - [ 4.5350, 3.1390, 2.2080, 1.5750, 0.8570 ] - [ 8.9230, 5.9370, 4.0020, 2.7820, 1.4830 ] - [ 6.7570, 4.3660, 2.8350, 1.8570, 0.8370 ] - [ 6.0180, 3.9950, 2.7080, 1.8860, 1.0130 ] - [ 5.8720, 3.8470, 2.5310, 1.6920, 0.8230 ] - [ 8.1510, 5.9960, 4.4990, 3.4710, 2.2340 ] - [ 5.1040, 3.8200, 2.9200, 2.2820, 1.4960 ] - [ 4.8220, 3.5380, 2.6630, 2.0550, 1.3300 ] - [ 4.9640, 3.4430, 2.4190, 1.7340, 0.9390 ] - [ 2.7650, 2.3500, 2.0120, 1.7270, 1.2840 ] - [ 2.8750, 2.4340, 2.0970, 1.8290, 1.4230 ] - [ 2.9630, 2.4990, 2.1670, 1.9070, 1.5270 ] - [ 2.9560, 2.4800, 2.1120, 1.8100, 1.3440 ] - [ 3.1120, 2.5880, 2.1970, 1.8960, 1.4510 ] - [ 3.2510, 2.6880, 2.2560, 1.9220, 1.4150 ] - [ 5.3010, 2.8530, 1.2780, 0.2980, -0.6020 ] - [ 4.9080, 2.6840, 1.3000, 0.4650, -0.2740 ] - [ 6.6170, 3.6890, 1.7640, 0.5240, -0.6900 ] - [ 3.0660, 2.5710, 2.1890, 1.8910, 1.4350 ] - [ 3.2550, 2.7130, 2.3150, 2.0050, 1.5560 ] - [ 3.4940, 2.8830, 2.4200, 2.0610, 1.5390 ] - 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[ 2.1850, 0.6890, -0.1420, -0.5560, -0.7620 ] - [ 2.4450, 0.6980, -0.2290, -0.6760, -0.8560 ] - [ 2.4080, 0.6630, -0.2580, -0.7020, -0.8730 ] - [ 2.4580, 0.7220, -0.2050, -0.6410, -0.8200 ] - [ 2.3980, 0.6840, -0.2340, -0.6640, -0.8370 ] - [ 2.5250, 0.7320, -0.2270, -0.6800, -0.8600 ] - [ 2.4020, 0.6700, -0.2550, -0.6900, -0.8550 ] - [ 2.3860, 1.4040, 0.8070, 0.4550, 0.1370 ] - [ 2.4760, 1.2910, 0.6190, 0.2540, -0.0240 ] - [ 2.6010, 1.1480, 0.3660, -0.0360, -0.2670 ] - [ 2.5580, 1.0540, 0.2430, -0.1510, -0.3610 ] - [ 2.5620, 0.9540, 0.0900, -0.3090, -0.4940 ] "BLYP-NL": - [ 2.4730, 1.7710, 1.2500, 0.8690, 0.3890 ] - [ 2.4380, 1.7620, 1.2550, 0.8800, 0.4090 ] - [ 2.3890, 1.7760, 1.3150, 0.9690, 0.5240 ] - [ 2.5310, 1.6940, 1.0740, 0.6190, 0.0620 ] - [ 2.4800, 1.8630, 1.4040, 1.0630, 0.6280 ] - [ 2.6930, 2.2000, 1.8280, 1.5470, 1.1640 ] - [ 2.1890, 0.9960, 0.1160, -0.5210, -1.2790 ] - [ 2.2670, 1.6660, 1.2260, 0.9060, 0.5090 ] - [ 2.6200, 2.3180, 2.0720, 1.8680, 1.5440 ] - [ 2.5900, 2.3220, 2.0860, 1.8810, 1.5420 ] - 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[ 2.2410, 0.8580, 0.1320, -0.2130, -0.3720 ] - [ 2.1540, 1.2570, 0.7200, 0.4090, 0.1300 ] - [ 1.8400, 0.8670, 0.3390, 0.0810, -0.0910 ] - [ 2.0370, 0.8730, 0.2760, -0.0160, -0.1700 ] - [ 2.1190, 0.8870, 0.2540, -0.0450, -0.2020 ] - [ 2.4530, 1.3920, 0.7280, 0.3260, -0.0330 ] - [ 2.4360, 1.4370, 0.8070, 0.4210, 0.0650 ] - [ 2.6170, 1.3710, 0.6010, 0.1420, -0.2420 ] - [ 1.9920, 0.4010, -0.5370, -1.0420, -1.3290 ] - [ 2.4730, 1.3500, 0.6500, 0.2300, -0.1310 ] - [ 2.7660, 0.8110, -0.2710, -0.8090, -1.0590 ] - [ 2.6420, 1.2140, 0.4000, -0.0390, -0.3320 ] - [ 2.5130, 1.1380, 0.3670, -0.0380, -0.2950 ] - [ 2.5270, 1.1750, 0.4180, 0.0170, -0.2480 ] - [ 2.2290, 0.9270, 0.2090, -0.1570, -0.3660 ] - [ 2.2840, 1.0150, 0.3170, -0.0350, -0.2530 ] - [ 2.3410, 0.8690, 0.0540, -0.3610, -0.5870 ] - [ 1.9840, 0.2970, -0.5560, -0.9210, -0.9700 ] - [ 2.3670, 0.8200, -0.0340, -0.4650, -0.6910 ] - [ 1.8810, 0.5800, -0.1000, -0.4220, -0.5460 ] - [ 2.2010, 0.7930, 0.0370, -0.3400, -0.5260 ] - [ 1.9180, 0.6070, -0.0840, -0.4160, -0.5490 ] - [ 1.8690, 0.6910, 0.0710, -0.2280, -0.3620 ] - [ 2.6530, 1.1810, 0.3660, -0.0590, -0.3200 ] - [ 2.5500, 1.1880, 0.4390, 0.0460, -0.2030 ] - [ 2.7050, 1.1270, 0.2500, -0.2060, -0.4760 ] - [ 2.2970, 0.9620, 0.2540, -0.0930, -0.2760 ] - [ 2.3110, 0.9110, 0.1670, -0.1950, -0.3750 ] - [ 2.0670, 0.6940, -0.0180, -0.3510, -0.4770 ] - [ 2.4520, 1.0030, 0.2230, -0.1600, -0.3670 ] - [ 2.0680, 0.6480, -0.0970, -0.4460, -0.5830 ] - [ 1.8940, 0.5970, -0.0950, -0.4230, -0.5590 ] - [ 2.4990, 0.9150, 0.0890, -0.3080, -0.4800 ] - [ 2.3570, 0.7800, -0.0370, -0.4250, -0.5760 ] - [ 2.4480, 0.8910, 0.0810, -0.2950, -0.4570 ] - [ 2.3060, 0.7720, -0.0280, -0.3930, -0.5350 ] - [ 2.5310, 0.9330, 0.0970, -0.2930, -0.4560 ] - [ 2.3930, 0.8430, 0.0320, -0.3450, -0.4960 ] - [ 2.2210, 1.3020, 0.7510, 0.4290, 0.1400 ] - [ 1.9250, 0.9000, 0.3490, 0.0710, -0.1030 ] - [ 2.1810, 0.9240, 0.2760, -0.0430, -0.2040 ] - [ 2.1400, 0.8570, 0.1980, -0.1030, -0.2400 ] - [ 2.1940, 0.8270, 0.1260, -0.1770, -0.2980 ] "BP": - [ 2.9760, 2.2900, 1.7750, 1.3900, 0.8870 ] - [ 2.8090, 2.1610, 1.6720, 1.3070, 0.8300 ] - [ 2.6820, 2.1000, 1.6590, 1.3250, 0.8810 ] - [ 3.3050, 2.4780, 1.8580, 1.3950, 0.7970 ] - [ 3.0730, 2.4620, 1.9990, 1.6450, 1.1660 ] - [ 3.6480, 3.1060, 2.6790, 2.3390, 1.8340 ] - [ 3.0160, 1.8440, 0.9780, 0.3480, -0.4120 ] - [ 2.8840, 2.2950, 1.8570, 1.5320, 1.1040 ] - [ 3.3590, 2.9890, 2.6770, 2.4080, 1.9670 ] - [ 2.7810, 2.4690, 2.1990, 1.9660, 1.5890 ] - [ 3.1310, 2.4030, 1.8550, 1.4440, 0.9070 ] - [ 2.9530, 2.3050, 1.8150, 1.4450, 0.9550 ] - [ 3.4880, 2.7520, 2.1940, 1.7700, 1.2030 ] - [ 3.2890, 2.4830, 1.8880, 1.4490, 0.8940 ] - [ 3.3240, 2.5800, 2.0170, 1.5910, 1.0270 ] - [ 4.6450, 3.4100, 2.5310, 1.9090, 1.1600 ] - [ 3.7530, 2.6690, 1.9070, 1.3780, 0.7600 ] - [ 3.5670, 2.6280, 1.9590, 1.4840, 0.9060 ] - [ 3.1780, 2.2510, 1.5980, 1.1420, 0.6070 ] - [ 3.4420, 2.5120, 1.8580, 1.3990, 0.8500 ] - [ 3.0670, 2.1520, 1.5150, 1.0780, 0.5740 ] - [ 5.1570, 3.4250, 2.1990, 1.3440, 0.3660 ] - [ 3.8630, 2.4640, 1.4880, 0.8170, 0.0720 ] - [ 3.6890, 2.3090, 1.3570, 0.7130, 0.0150 ] - [ 3.6580, 1.3330, -0.2890, -1.3890, -2.5310 ] - [ 2.7910, 0.5730, -0.9670, -1.9960, -3.0300 ] - [ 2.6040, 0.4610, -1.0040, -1.9680, -2.8980 ] - [ 3.3990, 2.5320, 1.9110, 1.4690, 0.9250 ] - [ 3.0320, 2.2410, 1.6770, 1.2780, 0.7930 ] - [ 3.6100, 2.5780, 1.8460, 1.3320, 0.7280 ] - [ 2.5720, 1.3490, 0.5060, -0.0580, -0.6350 ] - [ 5.1130, 3.7010, 2.6910, 1.9740, 1.1130 ] - [ 3.8080, 2.7270, 1.9600, 1.4200, 0.7760 ] - [ 3.6360, 2.5780, 1.8370, 1.3230, 0.7210 ] - [ 3.5760, 2.6450, 1.9780, 1.5020, 0.9220 ] - [ 9.7890, 6.7980, 4.7900, 3.4500, 1.9580 ] - [ 6.6570, 4.6980, 3.3830, 2.4930, 1.4830 ] - [ 4.8210, 3.4900, 2.5750, 1.9450, 1.2000 ] - [ 6.1090, 4.2780, 3.0440, 2.2160, 1.2930 ] - [ 4.5090, 3.1870, 2.3050, 1.7140, 1.0420 ] - [ 4.2610, 3.0290, 2.2140, 1.6740, 1.0590 ] - [ 5.9610, 4.1160, 2.9040, 2.1060, 1.2400 ] - [ 4.4200, 3.0960, 2.2160, 1.6290, 0.9650 ] - [ 4.1770, 2.9010, 2.0650, 1.5170, 0.9050 ] - [ 4.1530, 2.9170, 2.1050, 1.5700, 0.9640 ] - [ 2.9710, 2.1500, 1.5790, 1.1850, 0.7230 ] - [ 2.6960, 1.6520, 0.9350, 0.4560, -0.0500 ] - [ 2.7070, 0.6790, -0.7290, -1.6690, -2.6180 ] - [ 3.1130, 2.2660, 1.6810, 1.2770, 0.8020 ] - [ 2.9010, 1.9320, 1.2720, 0.8280, 0.3390 ] - [ 3.1070, 1.4220, 0.2710, -0.4880, -1.2530 ] - [ 1.7140, -3.1020, -6.5430, -8.9420, -11.5200 ] - [ 1.9210, -1.3140, -3.5690, -5.0810, -6.5910 ] - [ 3.0970, 1.9710, 1.1980, 0.6800, 0.1230 ] - [ 3.2160, 2.1750, 1.4650, 0.9850, 0.4520 ] - [ 3.3240, 2.4190, 1.7840, 1.3400, 0.8140 ] - [ 2.9840, 1.8500, 1.0650, 0.5340, -0.0360 ] - [ 3.3080, 1.1030, -0.4430, -1.4940, -2.5920 ] - [ 2.6970, -2.5360, -6.3040, -8.9510, -11.8810 ] - [ 3.5210, 2.2810, 1.4230, 0.8410, 0.2010 ] - [ 4.3280, 3.0840, 2.2220, 1.6290, 0.9420 ] - [ 3.6830, 2.7410, 2.0860, 1.6290, 1.0720 ] - [ 4.6990, 3.6380, 2.8820, 2.3400, 1.6400 ] - [ 4.0070, 3.2510, 2.6970, 2.2800, 1.7000 ] - [ 4.6160, 3.4010, 2.5470, 1.9490, 1.2250 ] - [ 3.5330, 2.5850, 1.9180, 1.4530, 0.8990 ] - [ 3.2380, 2.0600, 1.2450, 0.6910, 0.0880 ] - [ 3.7390, 1.4770, -0.1130, -1.2010, -2.3480 ] - [ 3.0310, -2.0740, -5.7600, -8.3450, -11.1930 ] - [ 3.8250, 2.5210, 1.6140, 0.9960, 0.3090 ] - [ 4.8490, 3.6270, 2.8080, 2.2530, 1.6000 ] - [ 3.7020, 2.8290, 2.2250, 1.7990, 1.2580 ] - [ 3.5650, 2.7200, 2.1430, 1.7420, 1.2330 ] - [ 4.7770, 3.5750, 2.7770, 2.2400, 1.6010 ] - [ 3.7280, 2.8000, 2.1700, 1.7350, 1.1920 ] - [ 3.6130, 2.7110, 2.1060, 1.6900, 1.1750 ] - [ 3.6390, 2.5400, 1.8160, 1.3350, 0.7950 ] - [ 3.7600, 2.6340, 1.8940, 1.4080, 0.8550 ] - [ 5.7380, 4.2850, 3.3000, 2.6220, 1.8160 ] - [ 4.1940, 3.2000, 2.5020, 2.0060, 1.3730 ] - [ 4.0140, 3.0570, 2.3940, 1.9290, 1.3350 ] - [ 4.2310, 2.9840, 2.1530, 1.5940, 0.9520 ] - [ 7.8830, 5.3220, 3.7080, 2.6980, 1.6240 ] - [ 5.9330, 3.8790, 2.5860, 1.7740, 0.9400 ] - [ 5.4460, 3.7020, 2.6030, 1.9080, 1.1610 ] - [ 5.2040, 3.4850, 2.3940, 1.7100, 0.9900 ] - [ 7.2880, 5.4350, 4.1630, 3.2910, 2.2460 ] - [ 4.7930, 3.6340, 2.8230, 2.2500, 1.5290 ] - [ 4.4950, 3.3420, 2.5570, 2.0160, 1.3580 ] - [ 4.6420, 3.2790, 2.3650, 1.7520, 1.0420 ] - [ 2.7820, 2.3700, 2.0340, 1.7510, 1.3080 ] - [ 2.9300, 2.4900, 2.1490, 1.8740, 1.4520 ] - [ 3.0560, 2.5920, 2.2480, 1.9750, 1.5640 ] - [ 2.9890, 2.5200, 2.1500, 1.8460, 1.3760 ] - [ 3.1720, 2.6550, 2.2640, 1.9560, 1.4940 ] - [ 3.2990, 2.7460, 2.3190, 1.9800, 1.4650 ] - [ 4.6330, 2.4610, 1.0970, 0.2750, -0.4410 ] - [ 4.5190, 2.5480, 1.3450, 0.6320, 0.0050 ] - [ 5.5910, 3.0410, 1.3980, 0.3750, -0.5730 ] - [ 3.1000, 2.6120, 2.2310, 1.9280, 1.4630 ] - [ 3.2990, 2.7690, 2.3700, 2.0560, 1.5890 ] - [ 3.5190, 2.9240, 2.4690, 2.1110, 1.5790 ] - [ 6.6400, 3.7710, 1.9200, 0.7620, -0.3310 ] - [ 3.7110, 3.0930, 2.6190, 2.2430, 1.6870 ] - [ 3.3350, 2.4370, 1.8150, 1.3860, 0.8780 ] - [ 3.0560, 2.0280, 1.3230, 0.8470, 0.3210 ] - [ 3.4190, 1.5120, 0.1980, -0.6830, -1.5970 ] - [ 3.6570, 2.6920, 2.0120, 1.5350, 0.9560 ] - [ 3.4150, 2.3760, 1.6550, 1.1590, 0.5900 ] - [ 4.0410, 2.3810, 1.2330, 0.4600, -0.3620 ] - [ 2.3330, -1.1050, -3.4950, -5.1070, -6.7520 ] - [ 3.2050, 0.1970, -1.8650, -3.2290, -4.5660 ] - [ 3.4210, 2.3040, 1.5380, 1.0180, 0.4390 ] - [ 3.9260, 2.7560, 1.9400, 1.3770, 0.7230 ] - [ 3.3320, 2.4280, 1.7990, 1.3630, 0.8480 ] - [ 3.0700, 2.0060, 1.2750, 0.7800, 0.2370 ] - [ 3.3120, 1.3820, 0.0480, -0.8460, -1.7610 ] - [ 2.5740, -1.3910, -4.1730, -6.0560, -7.9840 ] - [ 3.4480, 2.2990, 1.5080, 0.9710, 0.3770 ] - [ 3.0670, 2.2280, 1.6480, 1.2500, 0.7840 ] - [ 2.8350, 1.8390, 1.1580, 0.7010, 0.2060 ] - [ 2.8580, 1.0790, -0.1380, -0.9420, -1.7440 ] - [ 1.9290, -1.6580, -4.1420, -5.8100, -7.4670 ] - [ 3.1080, 2.0490, 1.3280, 0.8430, 0.3170 ] - [ 5.4220, 4.0890, 3.2070, 2.6070, 1.8930 ] - [ 4.0510, 3.0850, 2.4250, 1.9680, 1.3930 ] - [ 3.8750, 2.9510, 2.3280, 1.8970, 1.3570 ] - [ 6.9300, 4.9910, 3.6880, 2.8070, 1.7820 ] - [ 4.7720, 3.4860, 2.6110, 2.0050, 1.2760 ] - [ 4.5720, 3.2480, 2.3710, 1.7790, 1.0970 ] - [ 3.8840, 2.7150, 1.9540, 1.4560, 0.8940 ] - [ 4.5370, 3.2040, 2.3210, 1.7280, 1.0470 ] - [ 5.2850, 3.9320, 3.0310, 2.4200, 1.7010 ] - [ 4.0890, 3.1030, 2.4270, 1.9530, 1.3610 ] - [ 3.9280, 3.0220, 2.3980, 1.9590, 1.3920 ] - [ 4.0040, 2.8160, 2.0360, 1.5200, 0.9350 ] - [ 4.5210, 3.3800, 2.6280, 2.1220, 1.5290 ] - [ 3.7550, 2.8510, 2.2350, 1.8100, 1.2770 ] - [ 3.5600, 2.7430, 2.1860, 1.7970, 1.2910 ] - [ 3.6280, 2.5360, 1.8240, 1.3590, 0.8360 ] - [ 2.9940, 2.5890, 2.2660, 1.9970, 1.5700 ] - [ 3.4940, 2.7020, 2.1530, 1.7600, 1.2450 ] - [ 3.1270, 2.7180, 2.3950, 2.1290, 1.7100 ] - [ 3.6290, 2.7480, 2.1580, 1.7500, 1.2300 ] - [ 3.0580, 2.5950, 2.2300, 1.9360, 1.4770 ] - [ 3.2200, 2.7150, 2.3340, 2.0340, 1.5810 ] - [ 3.2920, 2.8120, 2.4330, 2.1270, 1.6530 ] - [ 4.0280, 3.0850, 2.4320, 1.9660, 1.3610 ] - [ 3.3660, 2.8170, 2.3960, 2.0610, 1.5570 ] - [ 5.0320, 2.8220, 1.4630, 0.6510, -0.0710 ] - [ 6.3940, 3.8680, 2.2800, 1.3040, 0.3740 ] - [ 5.0450, 2.8720, 1.5270, 0.7180, -0.0110 ] - [ 3.4060, 2.9230, 2.5410, 2.2310, 1.7510 ] - [ 4.2910, 3.3050, 2.6200, 2.1280, 1.4860 ] - [ 3.5710, 2.9750, 2.5310, 2.1840, 1.6690 ] - [ 2.9010, 2.4860, 2.1520, 1.8730, 1.4330 ] - [ 3.0290, 2.5880, 2.2490, 1.9760, 1.5500 ] - [ 3.1320, 2.6540, 2.2780, 1.9740, 1.5000 ] - [ 4.3420, 2.4630, 1.3190, 0.6410, 0.0430 ] - [ 3.2620, 2.7570, 2.3740, 2.0680, 1.6020 ] - [ 3.1320, 2.7680, 2.4660, 2.2080, 1.7870 ] - [ 3.8320, 2.9480, 2.3520, 1.9360, 1.3990 ] - [ 4.4610, 3.2680, 2.4750, 1.9290, 1.2670 ] - [ 3.2870, 2.8290, 2.4690, 2.1750, 1.7150 ] - [ 3.8960, 2.9260, 2.2800, 1.8340, 1.2780 ] - [ 3.3090, 2.7870, 2.3850, 2.0640, 1.5740 ] - [ 3.0800, 2.6820, 2.3590, 2.0920, 1.6610 ] - [ 3.5840, 2.7060, 2.1230, 1.7230, 1.2230 ] - [ 3.1100, 2.6470, 2.2830, 1.9880, 1.5270 ] - [ 2.9720, 2.5520, 2.2150, 1.9370, 1.4950 ] - [ 3.3400, 2.3530, 1.6820, 1.2320, 0.7200 ] - [ 2.9730, 1.9580, 1.2810, 0.8360, 0.3650 ] - [ 3.5760, 1.9410, 0.8530, 0.1520, -0.5290 ] - [ 2.0870, -0.9080, -2.8940, -4.1400, -5.1910 ] - [ 3.6290, 2.4370, 1.6330, 1.0980, 0.5190 ] - [ 3.1490, 2.2160, 1.5850, 1.1620, 0.6840 ] - [ 2.8280, 1.8670, 1.2280, 0.8120, 0.3750 ] - [ 3.3620, 1.8370, 0.8340, 0.1940, -0.4180 ] - [ 2.1690, -0.6990, -2.5890, -3.7620, -4.7310 ] - [ 3.3340, 2.2350, 1.5000, 1.0140, 0.4930 ] - [ 3.3920, 2.3970, 1.7200, 1.2630, 0.7420 ] - [ 3.0140, 1.8980, 1.1540, 0.6680, 0.1700 ] - [ 3.7330, 1.7030, 0.3390, -0.5450, -1.4010 ] - [ 3.0420, -1.3750, -4.4200, -6.4430, -8.4200 ] - [ 3.7240, 2.4310, 1.5570, 0.9770, 0.3610 ] - [ 6.7090, 4.6920, 3.3650, 2.4970, 1.5450 ] - [ 4.5400, 3.2410, 2.3690, 1.7850, 1.1100 ] - [ 4.2760, 3.0670, 2.2640, 1.7290, 1.1100 ] - [ 4.2360, 2.8970, 2.0280, 1.4600, 0.8430 ] - [ 5.7870, 4.0110, 2.8550, 2.1070, 1.3020 ] - [ 4.1310, 2.9170, 2.1140, 1.5840, 0.9760 ] - [ 3.9090, 2.7510, 1.9940, 1.5000, 0.9400 ] - [ 3.8930, 2.6590, 1.8630, 1.3450, 0.7860 ] - [ 7.4960, 5.3670, 3.9370, 2.9770, 1.8880 ] - [ 4.5920, 3.3480, 2.5060, 1.9310, 1.2450 ] - [ 4.3260, 3.1480, 2.3610, 1.8300, 1.1990 ] - [ 4.3170, 2.9660, 2.0780, 1.4960, 0.8550 ] - [ 3.4260, 2.6600, 2.1410, 1.7790, 1.3090 ] - [ 3.5090, 2.6840, 2.1340, 1.7570, 1.2760 ] - [ 4.0360, 3.0770, 2.4250, 1.9740, 1.4030 ] - [ 3.2390, 2.4860, 1.9800, 1.6300, 1.1800 ] - [ 3.3400, 2.5130, 1.9670, 1.5960, 1.1340 ] - [ 3.7150, 2.8150, 2.2080, 1.7890, 1.2610 ] - [ 5.0480, 3.0090, 1.7650, 1.0260, 0.3600 ] - [ 4.4740, 3.3860, 2.6540, 2.1470, 1.5190 ] - [ 4.0230, 3.0330, 2.3680, 1.9090, 1.3380 ] - [ 3.2410, 2.6610, 2.2340, 1.9070, 1.4250 ] - [ 3.4410, 2.7760, 2.3040, 1.9560, 1.4660 ] - [ 3.7980, 3.0560, 2.5220, 2.1210, 1.5600 ] - [ 6.3470, 3.7310, 2.0640, 1.0380, 0.0790 ] - [ 4.1400, 3.3160, 2.7300, 2.2930, 1.6900 ] - [ 5.7310, 3.4040, 1.9520, 1.0730, 0.2580 ] - [ 3.8360, 2.9970, 2.4320, 2.0380, 1.5230 ] - [ 4.5280, 3.2230, 2.3650, 1.7950, 1.1350 ] - [ 3.9050, 3.0100, 2.4070, 1.9840, 1.4410 ] - [ 3.6270, 2.7880, 2.2290, 1.8430, 1.3500 ] - [ 4.0790, 2.9140, 2.1510, 1.6430, 1.0490 ] - [ 3.6590, 2.7810, 2.1960, 1.7920, 1.2810 ] - [ 3.6730, 3.0410, 2.5790, 2.2240, 1.7070 ] - [ 4.5210, 3.3420, 2.5470, 2.0010, 1.3300 ] - [ 3.7930, 3.0710, 2.5570, 2.1690, 1.6230 ] - [ 3.4880, 2.7210, 2.2040, 1.8430, 1.3680 ] - [ 3.3540, 2.5720, 2.0510, 1.6910, 1.2290 ] - [ 3.3940, 2.7980, 2.3630, 2.0290, 1.5400 ] - [ 4.1490, 2.9110, 2.1210, 1.6120, 1.0440 ] - [ 3.8010, 2.6450, 1.9110, 1.4450, 0.9270 ] - 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[ 5.3800, 3.3640, 2.1140, 1.3440, 0.5850 ] - [ 4.5230, 2.5330, 1.3210, 0.6040, -0.0340 ] - [ 4.2430, 3.0590, 2.3060, 1.8150, 1.2440 ] - [ 5.3150, 3.6040, 2.5140, 1.8160, 1.0580 ] - [ 4.2750, 3.1050, 2.3520, 1.8540, 1.2620 ] - [ 3.6810, 1.9410, 0.9080, 0.3110, -0.1910 ] - [ 3.8060, 2.7930, 2.1430, 1.7120, 1.1900 ] - [ 4.6800, 2.7310, 1.5560, 0.8670, 0.2550 ] - [ 4.7110, 3.1570, 2.1850, 1.5770, 0.9370 ] - [ 4.2820, 2.4850, 1.4140, 0.7910, 0.2440 ] - [ 4.1530, 2.7690, 1.9180, 1.3910, 0.8430 ] - [ 5.1020, 2.8390, 1.4600, 0.6490, -0.0540 ] - [ 5.0560, 3.4620, 2.4570, 1.8170, 1.1250 ] - [ 4.2510, 2.5070, 1.4830, 0.8930, 0.3610 ] - [ 4.5230, 2.6490, 1.5480, 0.9120, 0.3500 ] - [ 4.2750, 2.8050, 1.9200, 1.3840, 0.8410 ] - [ 4.4700, 2.9610, 2.0430, 1.4820, 0.9050 ] - [ 4.2340, 2.3840, 1.3060, 0.6990, 0.1860 ] - [ 4.4160, 2.8310, 1.8940, 1.3450, 0.8290 ] - [ 4.9120, 2.9900, 1.8390, 1.1600, 0.5300 ] - [ 4.8430, 3.0990, 2.0400, 1.3970, 0.7610 ] - [ 4.7900, 2.9130, 1.7840, 1.1110, 0.4730 ] - [ 4.4620, 3.0450, 2.1710, 1.6330, 1.0760 ] - [ 4.6730, 2.6390, 1.4320, 0.7410, 0.1630 ] - [ 4.4470, 2.8290, 1.8170, 1.1840, 0.5370 ] - [ 5.1800, 3.0520, 1.7880, 1.0450, 0.3590 ] - [ 5.0820, 3.2580, 2.1760, 1.5350, 0.9290 ] - [ 5.0640, 3.0780, 1.9030, 1.2170, 0.5960 ] - [ 4.9480, 3.1360, 2.0340, 1.3640, 0.6950 ] - [ 5.1440, 2.9680, 1.6850, 0.9420, 0.2720 ] - [ 5.0150, 3.1510, 2.0530, 1.4140, 0.8210 ] - [ 4.9820, 3.0420, 1.9020, 1.2410, 0.6430 ] - [ 4.9420, 3.1230, 2.0250, 1.3630, 0.7070 ] - [ 5.2640, 2.9590, 1.6120, 0.8390, 0.1650 ] - [ 5.1190, 3.1340, 1.9680, 1.2970, 0.6940 ] - [ 5.0470, 3.1830, 2.0610, 1.3890, 0.7330 ] - [ 2.9270, 2.2040, 1.6790, 1.2960, 0.8060 ] - [ 2.8850, 2.1800, 1.6650, 1.2890, 0.8060 ] - [ 3.0160, 2.2670, 1.7230, 1.3290, 0.8300 ] - [ 2.9440, 2.1750, 1.6190, 1.2200, 0.7280 ] - [ 2.9630, 2.2390, 1.7110, 1.3250, 0.8310 ] - [ 3.2130, 2.3360, 1.7320, 1.3110, 0.7980 ] - [ 3.3900, 2.4190, 1.7580, 1.3050, 0.7700 ] - [ 3.1270, 2.2380, 1.6250, 1.2030, 0.6940 ] - [ 3.1050, 2.2060, 1.5940, 1.1750, 0.6790 ] - [ 2.9630, 2.0710, 1.4740, 1.0720, 0.6090 ] - [ 2.9850, 2.0570, 1.4490, 1.0470, 0.5910 ] - [ 3.0640, 2.1490, 1.5350, 1.1180, 0.6340 ] - [ 3.4750, 2.4520, 1.7780, 1.3340, 0.8160 ] - [ 3.1520, 2.2000, 1.5640, 1.1350, 0.6380 ] - [ 3.1430, 2.1730, 1.5370, 1.1180, 0.6420 ] - [ 3.2200, 2.2330, 1.5810, 1.1490, 0.6530 ] - [ 3.1430, 2.1850, 1.5510, 1.1300, 0.6490 ] - [ 3.0700, 2.1280, 1.5070, 1.0970, 0.6300 ] - [ 3.0620, 2.1030, 1.4710, 1.0520, 0.5770 ] - [ 3.0060, 2.0620, 1.4390, 1.0270, 0.5630 ] - [ 2.9840, 2.0580, 1.4460, 1.0360, 0.5680 ] - [ 3.0770, 2.1000, 1.4650, 1.0520, 0.5900 ] - [ 3.1210, 2.1360, 1.4930, 1.0740, 0.6030 ] - [ 3.0730, 2.1140, 1.4920, 1.0820, 0.6210 ] - [ 3.0930, 2.1050, 1.4670, 1.0490, 0.5830 ] - [ 3.3210, 2.3120, 1.6530, 1.2170, 0.7210 ] - [ 3.2750, 2.3380, 1.7120, 1.2900, 0.7890 ] - [ 3.2080, 2.2030, 1.5500, 1.1220, 0.6360 ] - [ 3.1380, 2.1250, 1.4760, 1.0580, 0.5910 ] - [ 3.1580, 2.1280, 1.4720, 1.0450, 0.5770 ] - [ 3.1070, 2.1240, 1.4860, 1.0650, 0.5930 ] - [ 3.1310, 2.1040, 1.4460, 1.0200, 0.5520 ] - [ 3.0580, 2.0790, 1.4470, 1.0300, 0.5640 ] - [ 3.0600, 2.1960, 1.6020, 1.1900, 0.7010 ] - [ 3.1500, 2.2830, 1.6790, 1.2580, 0.7500 ] - [ 3.0550, 2.2230, 1.6440, 1.2370, 0.7460 ] - [ 3.2220, 2.3120, 1.6870, 1.2550, 0.7440 ] - [ 3.0420, 2.0770, 1.4300, 1.0000, 0.5260 ] - [ 3.2010, 2.3210, 1.7070, 1.2780, 0.7650 ] - [ 3.9680, 2.7300, 1.9270, 1.3910, 0.7990 ] - [ 3.5640, 2.4540, 1.7290, 1.2400, 0.6990 ] - [ 3.4890, 2.3760, 1.6630, 1.1870, 0.6690 ] - [ 3.4140, 2.3740, 1.6950, 1.2450, 0.7340 ] - [ 3.2260, 2.1520, 1.4700, 1.0390, 0.5720 ] - [ 3.2530, 2.1580, 1.4670, 1.0340, 0.5670 ] - [ 3.3990, 2.2800, 1.5640, 1.1080, 0.6070 ] - [ 3.8850, 2.6360, 1.8510, 1.3480, 0.7900 ] - [ 3.5340, 2.3600, 1.6070, 1.1320, 0.6120 ] - [ 3.3480, 2.2080, 1.5070, 1.0640, 0.5950 ] - [ 3.4920, 2.3120, 1.5810, 1.1130, 0.6140 ] - [ 3.3480, 2.2170, 1.5190, 1.0730, 0.6000 ] - [ 3.2270, 2.1330, 1.4600, 1.0310, 0.5790 ] - [ 3.3770, 2.2330, 1.5170, 1.0600, 0.5750 ] - [ 3.3220, 2.1920, 1.4930, 1.0410, 0.5650 ] - [ 3.4390, 2.2800, 1.5550, 1.0800, 0.5770 ] - [ 3.3350, 2.1800, 1.4790, 1.0300, 0.5660 ] - [ 3.3460, 2.1940, 1.4880, 1.0380, 0.5690 ] - [ 3.3290, 2.2090, 1.5210, 1.0760, 0.6130 ] - [ 3.3760, 2.2120, 1.4930, 1.0370, 0.5600 ] - [ 3.6100, 2.4010, 1.6530, 1.1810, 0.6730 ] - [ 3.5970, 2.4530, 1.7290, 1.2610, 0.7390 ] - [ 3.5540, 2.3020, 1.5480, 1.0740, 0.5870 ] - [ 3.5000, 2.2980, 1.5650, 1.0960, 0.6070 ] - [ 3.4890, 2.2640, 1.5070, 1.0490, 0.5620 ] - [ 3.4320, 2.2520, 1.5160, 1.0660, 0.5780 ] - [ 3.5110, 2.2670, 1.5030, 1.0360, 0.5490 ] - [ 3.4470, 2.2540, 1.5080, 1.0510, 0.5640 ] - [ 3.1300, 2.1660, 1.5360, 1.1200, 0.6430 ] - [ 3.2990, 2.1810, 1.4900, 1.0570, 0.5840 ] - [ 3.1690, 2.2130, 1.5720, 1.1450, 0.6650 ] - [ 2.9490, 2.0640, 1.4730, 1.0790, 0.6360 ] - [ 3.3760, 2.3160, 1.6180, 1.1590, 0.6580 ] - [ 2.8390, 1.6350, 0.8850, 0.4370, 0.0490 ] - [ 3.2940, 2.2950, 1.6290, 1.1850, 0.6880 ] - [ 4.9340, 3.2560, 2.2030, 1.5420, 0.8530 ] - [ 3.9170, 2.5960, 1.7610, 1.2310, 0.6700 ] - [ 3.7540, 2.4620, 1.6590, 1.1570, 0.6340 ] - [ 3.6770, 2.4620, 1.7030, 1.2250, 0.7120 ] - [ 3.2610, 2.0630, 1.3370, 0.8970, 0.4660 ] - [ 3.3670, 2.1450, 1.4080, 0.9620, 0.5140 ] - [ 3.7610, 2.4080, 1.5750, 1.0620, 0.5480 ] - [ 4.5210, 2.9410, 1.9890, 1.4120, 0.8170 ] - [ 3.9470, 2.5180, 1.6410, 1.1030, 0.5640 ] - [ 3.4790, 2.2040, 1.4400, 0.9830, 0.5280 ] - [ 3.9170, 2.5310, 1.6860, 1.1670, 0.6320 ] - [ 3.5220, 2.2450, 1.4750, 1.0110, 0.5480 ] - [ 3.2260, 2.0440, 1.3390, 0.9180, 0.5010 ] - [ 3.6710, 2.3330, 1.5200, 1.0280, 0.5380 ] - [ 3.4760, 2.2070, 1.4400, 0.9770, 0.5170 ] - [ 3.7470, 2.3730, 1.5350, 1.0270, 0.5240 ] - [ 3.4890, 2.2060, 1.4480, 0.9960, 0.5490 ] - [ 3.5710, 2.2560, 1.4770, 1.0100, 0.5530 ] - [ 3.4940, 2.2190, 1.4600, 1.0150, 0.5720 ] - [ 3.6880, 2.3300, 1.5240, 1.0390, 0.5590 ] - [ 3.9780, 2.5670, 1.7150, 1.2020, 0.6740 ] - [ 3.7970, 2.5050, 1.7140, 1.2260, 0.7080 ] - [ 4.0170, 2.5250, 1.6420, 1.1200, 0.6050 ] - [ 3.9540, 2.5060, 1.6460, 1.1320, 0.6230 ] - [ 3.9190, 2.4410, 1.5780, 1.0680, 0.5690 ] - [ 3.8450, 2.4190, 1.5770, 1.0760, 0.5790 ] - [ 3.9300, 2.4310, 1.5550, 1.0400, 0.5450 ] - [ 3.8420, 2.4010, 1.5530, 1.0460, 0.5550 ] - [ 3.0660, 2.0770, 1.4430, 1.0330, 0.5780 ] - [ 3.1990, 2.0730, 1.3930, 0.9760, 0.5390 ] - [ 3.3210, 2.0970, 1.3720, 0.9520, 0.5210 ] - [ 3.2110, 2.2050, 1.5430, 1.1080, 0.6330 ] - [ 2.9600, 2.0390, 1.4360, 1.0420, 0.6080 ] - [ 3.5120, 2.3660, 1.6210, 1.1410, 0.6330 ] - [ 2.8850, 1.5310, 0.7080, 0.2340, -0.1310 ] - [ 3.3860, 2.3210, 1.6190, 1.1620, 0.6620 ] - [ 5.3720, 3.4800, 2.3050, 1.5820, 0.8540 ] - [ 4.0810, 2.6620, 1.7770, 1.2240, 0.6560 ] - [ 3.8550, 2.4870, 1.6500, 1.1350, 0.6150 ] - [ 3.8350, 2.5290, 1.7230, 1.2220, 0.7040 ] - [ 3.3100, 2.0430, 1.2850, 0.8390, 0.4190 ] - [ 3.4670, 2.1760, 1.4020, 0.9420, 0.4920 ] - [ 3.9960, 2.5040, 1.5960, 1.0480, 0.5170 ] - [ 4.8010, 3.0700, 2.0410, 1.4250, 0.8130 ] - [ 4.1620, 2.6050, 1.6580, 1.0850, 0.5320 ] - [ 3.5650, 2.2160, 1.4190, 0.9500, 0.4990 ] - [ 4.1590, 2.6620, 1.7520, 1.2000, 0.6420 ] - [ 3.6360, 2.2750, 1.4670, 0.9860, 0.5240 ] - [ 3.2620, 2.0280, 1.3020, 0.8750, 0.4690 ] - [ 3.8000, 2.3720, 1.5130, 1.0060, 0.5180 ] - [ 3.5050, 2.1840, 1.4000, 0.9350, 0.4910 ] - [ 3.9320, 2.4360, 1.5370, 1.0020, 0.4930 ] - [ 3.5300, 2.1970, 1.4260, 0.9670, 0.5320 ] - [ 3.6460, 2.2620, 1.4570, 0.9800, 0.5320 ] - [ 3.5440, 2.2020, 1.4200, 0.9710, 0.5460 ] - [ 3.8210, 2.3810, 1.5340, 1.0310, 0.5490 ] - [ 4.1310, 2.6340, 1.7400, 1.2060, 0.6700 ] - [ 3.8800, 2.5250, 1.7040, 1.2040, 0.6920 ] - [ 4.1120, 2.5630, 1.6580, 1.1240, 0.6160 ] - [ 4.1950, 2.6020, 1.6740, 1.1280, 0.6060 ] - [ 4.0400, 2.4870, 1.5840, 1.0620, 0.5640 ] - [ 3.9880, 2.4690, 1.5800, 1.0660, 0.5710 ] - [ 4.0330, 2.4530, 1.5410, 1.0190, 0.5330 ] - [ 3.9700, 2.4370, 1.5420, 1.0270, 0.5430 ] - [ 2.9810, 2.0090, 1.3890, 0.9920, 0.5520 ] - [ 3.2320, 2.0880, 1.3950, 0.9750, 0.5270 ] - [ 3.4240, 2.1330, 1.3900, 0.9500, 0.5190 ] - [ 3.5180, 2.1680, 1.3910, 0.9470, 0.5140 ] - [ 3.3300, 2.2530, 1.5530, 1.1000, 0.6160 ] - [ 3.0210, 2.0420, 1.4090, 1.0020, 0.5710 ] - [ 3.7560, 2.4900, 1.6760, 1.1550, 0.6170 ] - [ 3.0310, 1.4660, 0.5280, 0.0020, -0.3760 ] - [ 3.5600, 2.4020, 1.6490, 1.1620, 0.6440 ] - [ 6.0510, 3.8550, 2.5060, 1.6830, 0.8790 ] - [ 4.3930, 2.8270, 1.8590, 1.2600, 0.6580 ] - [ 4.0880, 2.6010, 1.6970, 1.1490, 0.6090 ] - [ 4.1100, 2.6730, 1.7940, 1.2590, 0.7130 ] - [ 3.4940, 2.0970, 1.2700, 0.7910, 0.3620 ] - [ 3.6200, 2.2420, 1.4210, 0.9390, 0.4760 ] - [ 4.2150, 2.5840, 1.5980, 1.0120, 0.4650 ] - [ 5.2820, 3.3200, 2.1590, 1.4750, 0.8160 ] - [ 4.5360, 2.7940, 1.7380, 1.1050, 0.5090 ] - [ 3.7710, 2.3050, 1.4430, 0.9400, 0.4720 ] - [ 4.5480, 2.8970, 1.8970, 1.2860, 0.6770 ] - [ 3.8660, 2.3780, 1.5000, 0.9820, 0.5010 ] - [ 3.3520, 2.0410, 1.2770, 0.8350, 0.4300 ] - [ 4.0250, 2.4660, 1.5410, 0.9990, 0.4970 ] - [ 3.6490, 2.2310, 1.4020, 0.9170, 0.4700 ] - [ 4.3280, 2.6240, 1.6090, 1.0110, 0.4660 ] - [ 3.6750, 2.2570, 1.4370, 0.9630, 0.5230 ] - [ 3.8500, 2.3520, 1.4820, 0.9800, 0.5200 ] - [ 3.6960, 2.2510, 1.4240, 0.9510, 0.5270 ] - [ 4.0900, 2.5210, 1.5980, 1.0610, 0.5540 ] - [ 4.3500, 2.7370, 1.7770, 1.2080, 0.6560 ] - [ 4.0850, 2.6160, 1.7300, 1.1990, 0.6700 ] - [ 4.4860, 2.7490, 1.7410, 1.1530, 0.6060 ] - [ 4.4400, 2.7140, 1.7170, 1.1380, 0.6070 ] - [ 4.3180, 2.6170, 1.6330, 1.0770, 0.5630 ] - [ 4.2770, 2.5930, 1.6180, 1.0670, 0.5610 ] - [ 4.2910, 2.5660, 1.5730, 1.0190, 0.5230 ] - [ 4.2420, 2.5490, 1.5700, 1.0190, 0.5260 ] - [ 3.0120, 2.0200, 1.3890, 0.9850, 0.5410 ] - [ 3.3440, 2.1460, 1.4270, 0.9860, 0.5300 ] - [ 3.6040, 2.2220, 1.4310, 0.9640, 0.5210 ] - [ 3.5680, 2.1710, 1.3730, 0.9270, 0.5060 ] - [ 3.6550, 2.1860, 1.3510, 0.9040, 0.4940 ] "BP-D3(BJ)": - [ 2.2840, 1.6440, 1.1740, 0.8320, 0.4100 ] - [ 2.3770, 1.7500, 1.2830, 0.9390, 0.5030 ] - [ 2.4480, 1.8730, 1.4380, 1.1120, 0.6840 ] - [ 2.4440, 1.6640, 1.0900, 0.6720, 0.1590 ] - [ 2.6020, 2.0140, 1.5730, 1.2410, 0.8060 ] - [ 2.8550, 2.3650, 1.9900, 1.6980, 1.2860 ] - [ 2.4280, 1.2730, 0.4230, -0.1890, -0.9150 ] - [ 2.6100, 2.0270, 1.5950, 1.2760, 0.8630 ] - [ 2.9390, 2.5980, 2.3140, 2.0730, 1.6830 ] - [ 2.6350, 2.3400, 2.0860, 1.8680, 1.5170 ] - [ 2.3350, 1.6570, 1.1580, 0.7940, 0.3460 ] - [ 2.4700, 1.8460, 1.3800, 1.0340, 0.5910 ] - [ 2.5820, 1.9000, 1.3940, 1.0200, 0.5470 ] - [ 2.6730, 1.8910, 1.3180, 0.9020, 0.3930 ] - [ 2.4320, 1.7430, 1.2340, 0.8600, 0.3940 ] - [ 2.0690, 1.0520, 0.3830, -0.0400, -0.4220 ] - [ 2.2130, 1.2220, 0.5560, 0.1240, -0.3020 ] - [ 2.2110, 1.3940, 0.8440, 0.4820, 0.1100 ] - [ 2.3090, 1.4320, 0.8300, 0.4290, 0.0040 ] - [ 2.2330, 1.4060, 0.8510, 0.4900, 0.1190 ] - [ 2.3130, 1.4370, 0.8420, 0.4480, 0.0350 ] - [ 1.8160, 0.2990, -0.7150, -1.3630, -1.9440 ] - [ 2.0130, 0.7330, -0.1260, -0.6810, -1.2010 ] - [ 2.0730, 0.7900, -0.0640, -0.6110, -1.1200 ] - [ 1.5360, -0.7450, -2.3080, -3.3400, -4.3320 ] - [ 1.5990, -0.5990, -2.1130, -3.1110, -4.0760 ] - [ 1.6000, -0.5260, -1.9700, -2.9110, -3.7870 ] - [ 2.3210, 1.5290, 0.9830, 0.6140, 0.2080 ] - [ 2.3960, 1.6300, 1.0940, 0.7240, 0.3020 ] - [ 2.2600, 1.3000, 0.6400, 0.1970, -0.2660 ] - [ 1.7490, 0.5420, -0.2830, -0.8280, -1.3630 ] - [ 2.0880, 0.9190, 0.1420, -0.3520, -0.8030 ] - [ 2.1630, 1.2190, 0.5830, 0.1690, -0.2430 ] - [ 2.1930, 1.2500, 0.6210, 0.2140, -0.1880 ] - [ 2.3200, 1.4730, 0.8900, 0.4960, 0.0690 ] - 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[ 2.0350, 0.8430, 0.2200, -0.0340, -0.1900 ] - [ 2.0990, 0.8450, 0.1970, -0.0840, -0.2450 ] - [ 1.8650, 0.6160, 0.0100, -0.2440, -0.3100 ] - [ 2.2960, 0.9900, 0.3090, 0.0030, -0.2010 ] - [ 1.6860, 0.5500, 0.0300, -0.2170, -0.3400 ] - [ 1.2570, 0.3220, -0.1520, -0.3430, -0.3960 ] - [ 1.8390, 0.5650, -0.0560, -0.3040, -0.3800 ] - [ 2.1890, 0.8480, 0.1710, -0.1240, -0.2620 ] - [ 2.2050, 0.8740, 0.1710, -0.1000, -0.2380 ] - [ 1.9210, 0.6390, -0.0060, -0.2520, -0.3370 ] - [ 2.2610, 0.8800, 0.1730, -0.1030, -0.2400 ] - [ 1.9700, 0.6930, 0.0300, -0.1990, -0.2970 ] - [ 2.0090, 1.1420, 0.6290, 0.3020, -0.0080 ] - [ 1.8350, 0.8950, 0.4100, 0.1190, -0.1400 ] - [ 1.8520, 0.7900, 0.2700, 0.0210, -0.1270 ] - [ 1.9370, 0.8170, 0.2160, -0.0170, -0.1380 ] - [ 2.5650, 1.4480, 0.7710, 0.3800, 0.0150 ] - [ 2.5310, 1.4560, 0.7850, 0.4080, 0.0490 ] - [ 3.0680, 1.7320, 0.8910, 0.4050, -0.0350 ] - [ 3.1400, 1.3600, 0.2560, -0.3700, -0.8230 ] - [ 2.7620, 1.5770, 0.8250, 0.3910, -0.0080 ] - [ 2.2330, 0.3990, -0.5160, -0.8900, -0.9020 ] - [ 2.2020, 0.8690, 0.1920, -0.1470, -0.3000 ] - [ 2.0700, 0.8030, 0.1760, -0.1290, -0.2610 ] - [ 1.6060, 0.5050, -0.0360, -0.2710, -0.3370 ] - [ 2.0740, 0.8220, 0.1490, -0.1650, -0.3280 ] - [ 2.2270, 0.9870, 0.3670, 0.0380, -0.1800 ] - [ 2.2100, 0.8090, 0.0410, -0.3050, -0.4660 ] - [ 0.8620, -0.4410, -0.9160, -1.0050, -0.8070 ] - [ 2.6290, 1.0660, 0.2180, -0.2000, -0.4310 ] - [ 1.8740, 0.6810, 0.0250, -0.2440, -0.3990 ] - [ 2.4220, 1.0900, 0.3320, -0.0070, -0.2580 ] - [ 1.9410, 0.6910, 0.0070, -0.2690, -0.4120 ] - [ 1.7420, 0.6370, 0.0420, -0.1850, -0.3230 ] - [ 2.6840, 1.1900, 0.3810, 0.0050, -0.2100 ] - [ 2.4220, 1.0690, 0.3460, 0.0240, -0.1640 ] - [ 2.8830, 1.2310, 0.3550, -0.0780, -0.3110 ] - [ 2.1900, 0.8340, 0.1920, -0.0990, -0.2210 ] - [ 2.2990, 0.8520, 0.1610, -0.1550, -0.2730 ] - [ 2.0350, 0.6180, -0.0440, -0.3290, -0.3640 ] - [ 2.5410, 1.0400, 0.3130, -0.0410, -0.2150 ] - [ 1.7450, 0.5330, -0.0490, -0.2890, -0.3750 ] - [ 1.3970, 0.2890, -0.1870, -0.4060, -0.4270 ] - [ 2.3270, 0.8370, 0.1160, -0.1940, -0.3030 ] - [ 2.0140, 0.5460, -0.1510, -0.4160, -0.4550 ] - [ 2.3520, 0.8460, 0.1200, -0.1860, -0.2820 ] - [ 2.0870, 0.6000, -0.0920, -0.3840, -0.4130 ] - [ 2.4100, 0.8750, 0.1180, -0.1810, -0.2860 ] - [ 2.1400, 0.6660, -0.0470, -0.3160, -0.3690 ] - [ 1.9810, 1.1010, 0.5900, 0.2770, -0.0240 ] - [ 1.8750, 0.9240, 0.4160, 0.1300, -0.1290 ] - [ 1.9500, 0.7970, 0.2490, -0.0230, -0.1500 ] - [ 1.9200, 0.7370, 0.1530, -0.0770, -0.1690 ] - [ 1.9080, 0.6620, 0.0630, -0.1490, -0.2120 ] "PBE": - [ 2.2740, 1.6010, 1.0990, 0.7280, 0.2600 ] - [ 2.1390, 1.4960, 1.0160, 0.6590, 0.2070 ] - [ 2.0260, 1.4460, 1.0110, 0.6850, 0.2670 ] - [ 2.5690, 1.7480, 1.1350, 0.6810, 0.1060 ] - [ 2.3600, 1.7560, 1.3020, 0.9610, 0.5190 ] - [ 2.8910, 2.3680, 1.9660, 1.6540, 1.2190 ] - [ 2.2620, 1.0960, 0.2350, -0.3910, -1.1430 ] - [ 2.1590, 1.5740, 1.1410, 0.8230, 0.4200 ] - [ 2.6830, 2.3530, 2.0840, 1.8610, 1.5170 ] - [ 2.5370, 2.2770, 2.0530, 1.8570, 1.5330 ] - [ 2.4070, 1.6910, 1.1550, 0.7570, 0.2530 ] - [ 2.2650, 1.6230, 1.1410, 0.7820, 0.3190 ] - [ 2.7440, 2.0160, 1.4670, 1.0560, 0.5210 ] - [ 2.5540, 1.7510, 1.1580, 0.7240, 0.1830 ] - [ 2.5900, 1.8570, 1.3060, 0.8930, 0.3620 ] - [ 3.5380, 2.3470, 1.5100, 0.9260, 0.2630 ] - [ 2.7620, 1.7070, 0.9730, 0.4710, -0.0810 ] - [ 2.6860, 1.7840, 1.1520, 0.7150, 0.2170 ] - [ 2.3460, 1.4450, 0.8170, 0.3870, -0.0840 ] - [ 2.5800, 1.6840, 1.0610, 0.6380, 0.1640 ] - [ 2.2510, 1.3590, 0.7450, 0.3320, -0.1120 ] - [ 3.9270, 2.2330, 1.0420, 0.2200, -0.6890 ] - [ 2.8460, 1.4840, 0.5400, -0.0980, -0.7780 ] - [ 2.7120, 1.3610, 0.4370, -0.1790, -0.8180 ] - [ 2.2730, 0.0050, -1.5680, -2.6240, -3.6920 ] - [ 1.5810, -0.5820, -2.0740, -3.0610, -4.0260 ] - [ 1.4600, -0.6340, -2.0570, -2.9850, -3.8550 ] - [ 2.4820, 1.6380, 1.0420, 0.6270, 0.1480 ] - [ 2.1500, 1.3750, 0.8310, 0.4530, 0.0240 ] - [ 2.5910, 1.5790, 0.8670, 0.3770, -0.1720 ] - [ 1.4300, 0.2420, -0.5710, -1.1080, -1.6360 ] - [ 3.9080, 2.5450, 1.5830, 0.9120, 0.1410 ] - [ 2.8390, 1.8020, 1.0760, 0.5750, 0.0140 ] - [ 2.7050, 1.6840, 0.9800, 0.5000, -0.0250 ] - [ 2.6020, 1.6980, 1.0600, 0.6130, 0.0990 ] - [ 7.7760, 4.8840, 2.9770, 1.7270, 0.4310 ] - [ 5.1600, 3.2850, 2.0400, 1.2350, 0.3860 ] - [ 3.6300, 2.3700, 1.5270, 0.9710, 0.3690 ] - [ 4.6800, 2.9190, 1.7510, 0.9940, 0.2140 ] - [ 3.3780, 2.1160, 1.2980, 0.7770, 0.2400 ] - [ 3.1900, 2.0090, 1.2570, 0.7830, 0.3030 ] - [ 4.5340, 2.7320, 1.5700, 0.8260, 0.0900 ] - [ 3.2470, 1.9740, 1.1530, 0.6280, 0.1020 ] - [ 3.0620, 1.8270, 1.0430, 0.5490, 0.0660 ] - [ 2.9860, 1.7690, 0.9980, 0.5070, 0.0230 ] - [ 2.1690, 1.3750, 0.8320, 0.4670, 0.0720 ] - [ 1.9180, 0.8880, 0.1840, -0.2820, -0.7540 ] - [ 1.8080, -0.1980, -1.5900, -2.5170, -3.4430 ] - [ 2.3160, 1.4920, 0.9350, 0.5640, 0.1630 ] - [ 2.1390, 1.1790, 0.5310, 0.1030, -0.3360 ] - [ 2.2580, 0.5800, -0.5630, -1.3150, -2.0530 ] - [ 0.6140, -4.1600, -7.5650, -9.9320, -12.4600 ] - [ 0.9500, -2.2550, -4.4860, -5.9790, -7.4620 ] - [ 2.2190, 1.1190, 0.3710, -0.1230, -0.6260 ] - [ 2.3780, 1.3570, 0.6680, 0.2140, -0.2560 ] - [ 2.4210, 1.5520, 0.9530, 0.5450, 0.0950 ] - [ 2.1150, 1.0050, 0.2400, -0.2720, -0.8000 ] - [ 2.2660, 0.0940, -1.4240, -2.4510, -3.5090 ] - [ 1.4570, -3.7330, -7.4590, -10.0690, -12.9340 ] - [ 2.5260, 1.3240, 0.5020, -0.0490, -0.6220 ] - [ 3.1630, 1.9360, 1.0960, 0.5290, -0.0850 ] - [ 2.6180, 1.6880, 1.0520, 0.6220, 0.1510 ] - [ 3.4710, 2.4300, 1.7050, 1.2010, 0.6160 ] - [ 2.8330, 2.1100, 1.5970, 1.2350, 0.7860 ] - [ 3.4000, 2.2110, 1.3880, 0.8240, 0.1940 ] - [ 2.6450, 1.7310, 1.0990, 0.6690, 0.1880 ] - [ 2.3890, 1.2340, 0.4390, -0.0960, -0.6590 ] - [ 2.7280, 0.5010, -1.0610, -2.1250, -3.2320 ] - [ 1.8490, -3.2110, -6.8560, -9.4030, -12.1880 ] - [ 2.8540, 1.5870, 0.7140, 0.1280, -0.4940 ] - [ 3.6890, 2.5290, 1.7740, 1.2910, 0.7760 ] - [ 2.7920, 1.9840, 1.4470, 1.0850, 0.6800 ] - [ 2.6860, 1.9000, 1.3860, 1.0460, 0.6700 ] - [ 3.6210, 2.4700, 1.7330, 1.2670, 0.7810 ] - [ 2.7970, 1.9300, 1.3660, 0.9990, 0.6020 ] - [ 2.7040, 1.8560, 1.3130, 0.9630, 0.5900 ] - [ 2.6530, 1.5920, 0.9050, 0.4760, 0.0460 ] - [ 2.7490, 1.6560, 0.9570, 0.5160, 0.0900 ] - [ 4.3770, 3.0110, 2.1040, 1.5110, 0.8690 ] - [ 3.1620, 2.2460, 1.6300, 1.2100, 0.7310 ] - [ 3.0220, 2.1360, 1.5500, 1.1560, 0.7120 ] - [ 3.0780, 1.8820, 1.0990, 0.6000, 0.0910 ] - [ 5.8930, 3.3870, 1.8590, 0.9370, 0.0960 ] - [ 4.2700, 2.2820, 1.0550, 0.3220, -0.3200 ] - [ 3.9170, 2.2290, 1.1900, 0.5710, 0.0180 ] - [ 3.6510, 1.9470, 0.8910, 0.2610, -0.3090 ] - [ 5.6760, 3.8980, 2.7110, 1.9220, 1.0660 ] - [ 3.6790, 2.5980, 1.8660, 1.3740, 0.8060 ] - [ 3.4420, 2.3510, 1.6320, 1.1630, 0.6460 ] - [ 3.4740, 2.1640, 1.3030, 0.7430, 0.1710 ] - [ 2.2790, 1.9350, 1.6620, 1.4390, 1.0930 ] - [ 2.3210, 1.9570, 1.6910, 1.4860, 1.1850 ] - [ 2.3700, 1.9910, 1.7240, 1.5300, 1.2590 ] - [ 2.3760, 1.9910, 1.6930, 1.4590, 1.1040 ] - [ 2.4590, 2.0250, 1.7160, 1.4860, 1.1640 ] - [ 2.5550, 2.0890, 1.7500, 1.4870, 1.1150 ] - [ 3.2760, 1.1340, -0.1990, -0.9810, -1.6050 ] - [ 3.2060, 1.2420, 0.0590, -0.6200, -1.1410 ] - [ 3.9250, 1.4230, -0.1790, -1.1470, -1.9730 ] - [ 2.4430, 2.0390, 1.7390, 1.5070, 1.1720 ] - [ 2.5670, 2.1200, 1.8020, 1.5700, 1.2450 ] - [ 2.7330, 2.2270, 1.8630, 1.5890, 1.2050 ] - [ 4.9310, 2.1050, 0.2940, -0.8180, -1.7840 ] - [ 2.8990, 2.3820, 2.0040, 1.7190, 1.3150 ] - [ 2.4290, 1.5520, 0.9580, 0.5590, 0.1310 ] - [ 2.2280, 1.2020, 0.5040, 0.0410, -0.4380 ] - [ 2.5480, 0.6340, -0.6840, -1.5660, -2.4730 ] - [ 2.7180, 1.7830, 1.1390, 0.6980, 0.2100 ] - [ 2.5420, 1.5150, 0.8100, 0.3360, -0.1770 ] - [ 3.0800, 1.4290, 0.2920, -0.4680, -1.2560 ] - [ 1.4910, -1.9380, -4.3260, -5.9380, -7.5900 ] - [ 2.2600, -0.7330, -2.7830, -4.1390, -5.4650 ] - [ 2.5080, 1.4040, 0.6530, 0.1550, -0.3640 ] - [ 2.9530, 1.8090, 1.0210, 0.4900, -0.0920 ] - [ 2.3860, 1.5100, 0.9140, 0.5110, 0.0760 ] - [ 2.1980, 1.1440, 0.4240, -0.0550, -0.5540 ] - [ 2.3500, 0.4310, -0.8960, -1.7810, -2.6760 ] - [ 1.5830, -2.3580, -5.1200, -6.9880, -8.8960 ] - [ 2.4760, 1.3490, 0.5810, 0.0700, -0.4610 ] - [ 2.1710, 1.3590, 0.8120, 0.4450, 0.0600 ] - [ 1.9960, 1.0090, 0.3400, -0.1010, -0.5500 ] - [ 1.9460, 0.1740, -1.0380, -1.8350, -2.6180 ] - [ 0.9820, -2.5840, -5.0530, -6.7090, -8.3530 ] - [ 2.1890, 1.1490, 0.4490, -0.0100, -0.4750 ] - [ 4.0700, 2.7990, 1.9760, 1.4540, 0.9070 ] - [ 2.9750, 2.0650, 1.4800, 1.0990, 0.6860 ] - [ 2.8370, 1.9640, 1.4110, 1.0550, 0.6720 ] - [ 5.2530, 3.3860, 2.1640, 1.3680, 0.5490 ] - [ 3.5360, 2.3270, 1.5330, 1.0160, 0.4600 ] - [ 3.3880, 2.1280, 1.3160, 0.8040, 0.2800 ] - [ 2.7630, 1.6260, 0.9030, 0.4560, 0.0300 ] - [ 3.2880, 2.0010, 1.1720, 0.6470, 0.1180 ] - [ 3.9220, 2.6370, 1.8030, 1.2720, 0.7220 ] - [ 2.9680, 2.0520, 1.4560, 1.0640, 0.6350 ] - [ 2.8710, 2.0340, 1.4890, 1.1280, 0.7250 ] - [ 2.8240, 1.6750, 0.9440, 0.4870, 0.0410 ] - [ 3.2740, 2.1940, 1.5070, 1.0820, 0.6510 ] - [ 2.7120, 1.8720, 1.3330, 0.9830, 0.6070 ] - [ 2.5840, 1.8300, 1.3460, 1.0280, 0.6790 ] - [ 2.5400, 1.4860, 0.8210, 0.4110, 0.0200 ] - [ 2.3490, 2.0400, 1.8010, 1.6110, 1.3180 ] - [ 2.5430, 1.8290, 1.3630, 1.0510, 0.7010 ] - [ 2.4030, 2.0890, 1.8610, 1.6840, 1.4170 ] - [ 2.6570, 1.8480, 1.3400, 1.0110, 0.6620 ] - [ 2.3540, 1.9770, 1.6980, 1.4800, 1.1620 ] - [ 2.4240, 2.0020, 1.7120, 1.4980, 1.2040 ] - [ 2.5170, 2.1320, 1.8520, 1.6330, 1.3160 ] - [ 2.9530, 2.0960, 1.5370, 1.1630, 0.7380 ] - [ 2.5400, 2.0810, 1.7520, 1.5060, 1.1580 ] - [ 3.5970, 1.3870, 0.0440, -0.7310, -1.3440 ] - [ 4.6780, 2.1710, 0.6140, -0.3070, -1.0910 ] - [ 3.4910, 1.3370, 0.0260, -0.7310, -1.3250 ] - [ 2.6210, 2.2310, 1.9470, 1.7280, 1.4060 ] - [ 3.1700, 2.2850, 1.7040, 1.3130, 0.8600 ] - [ 2.6720, 2.1710, 1.8200, 1.5640, 1.2150 ] - [ 2.2880, 1.9560, 1.6970, 1.4900, 1.1720 ] - [ 2.3180, 1.9630, 1.7090, 1.5150, 1.2370 ] - [ 2.4060, 2.0150, 1.7290, 1.5030, 1.1720 ] - [ 2.9380, 1.0730, -0.0350, -0.6670, -1.1340 ] - [ 2.4650, 2.0520, 1.7570, 1.5390, 1.2250 ] - [ 2.4310, 2.1800, 1.9800, 1.8140, 1.5440 ] - [ 2.7540, 1.9420, 1.4330, 1.1110, 0.7580 ] - [ 3.2310, 2.1340, 1.4370, 1.0000, 0.5360 ] - [ 2.4560, 2.0950, 1.8380, 1.6410, 1.3520 ] - [ 2.7720, 1.8780, 1.3170, 0.9670, 0.5920 ] - [ 2.4670, 2.0370, 1.7330, 1.5060, 1.1840 ] - [ 2.3570, 2.0550, 1.8320, 1.6520, 1.3760 ] - [ 2.5360, 1.7290, 1.2310, 0.9210, 0.5950 ] - [ 2.3560, 1.9830, 1.7140, 1.5040, 1.1990 ] - [ 2.2960, 1.9660, 1.7160, 1.5160, 1.2180 ] - [ 2.5530, 1.6010, 0.9650, 0.5480, 0.1110 ] - [ 2.2070, 1.2180, 0.5650, 0.1460, -0.2680 ] - [ 2.6290, 1.0310, -0.0250, -0.6960, -1.3150 ] - [ 0.8830, -2.0630, -4.0020, -5.2050, -6.1810 ] - [ 2.7490, 1.5990, 0.8340, 0.3370, -0.1690 ] - [ 2.3710, 1.4740, 0.8780, 0.4900, 0.0880 ] - [ 2.0660, 1.1320, 0.5190, 0.1300, -0.2490 ] - [ 2.4260, 0.9370, -0.0350, -0.6440, -1.1930 ] - [ 0.9950, -1.8260, -3.6720, -4.8040, -5.7020 ] - [ 2.4690, 1.4120, 0.7160, 0.2680, -0.1770 ] - [ 2.5900, 1.6340, 0.9930, 0.5720, 0.1260 ] - [ 2.2340, 1.1450, 0.4260, -0.0350, -0.4800 ] - [ 2.7440, 0.7560, -0.5710, -1.4250, -2.2210 ] - [ 1.7630, -2.6070, -5.6050, -7.5840, -9.4800 ] - [ 2.8040, 1.5580, 0.7270, 0.1870, -0.3530 ] - [ 5.3490, 3.4230, 2.1770, 1.3880, 0.5870 ] - [ 3.5400, 2.3140, 1.5130, 0.9960, 0.4550 ] - [ 3.3350, 2.1870, 1.4470, 0.9720, 0.4790 ] - [ 3.2160, 1.9240, 1.0970, 0.5820, 0.0730 ] - [ 4.5800, 2.8780, 1.7860, 1.1040, 0.4250 ] - [ 3.2010, 2.0530, 1.3160, 0.8460, 0.3670 ] - [ 3.0160, 1.9130, 1.2150, 0.7770, 0.3390 ] - [ 2.9040, 1.7110, 0.9580, 0.4950, 0.0450 ] - [ 5.9560, 3.9550, 2.6350, 1.7790, 0.8750 ] - [ 3.5960, 2.4350, 1.6700, 1.1650, 0.6190 ] - [ 3.3820, 2.2750, 1.5560, 1.0880, 0.5890 ] - [ 3.2800, 1.9780, 1.1450, 0.6180, 0.0940 ] - [ 2.6620, 1.9550, 1.4950, 1.1930, 0.8450 ] - [ 2.7200, 1.9480, 1.4600, 1.1450, 0.8000 ] - [ 3.1110, 2.2250, 1.6480, 1.2670, 0.8390 ] - [ 2.5040, 1.8100, 1.3630, 1.0700, 0.7350 ] - [ 2.5660, 1.7920, 1.3090, 1.0000, 0.6710 ] - [ 2.8450, 2.0130, 1.4760, 1.1230, 0.7310 ] - [ 3.6760, 1.6850, 0.4890, -0.2000, -0.7410 ] - [ 3.5160, 2.4980, 1.8350, 1.4010, 0.9100 ] - [ 3.1250, 2.2020, 1.6060, 1.2160, 0.7810 ] - [ 2.5670, 2.0580, 1.7020, 1.4390, 1.0790 ] - [ 2.7050, 2.1070, 1.7080, 1.4300, 1.0800 ] - [ 2.9600, 2.3010, 1.8490, 1.5290, 1.1120 ] - [ 4.6960, 2.1760, 0.5950, -0.3540, -1.1570 ] - [ 3.2600, 2.5230, 2.0150, 1.6600, 1.2040 ] - [ 4.2250, 1.9640, 0.5750, -0.2440, -0.9200 ] - [ 2.9080, 2.1260, 1.6300, 1.3070, 0.9470 ] - 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[ 2.2480, 1.2920, 0.6830, 0.3050, -0.0580 ] - [ 2.8600, 1.6230, 0.8380, 0.3510, -0.1100 ] - [ 2.0490, 0.5230, -0.3810, -0.8760, -1.1890 ] - [ 2.7010, 1.5800, 0.8610, 0.4110, -0.0280 ] - [ 4.7460, 2.6200, 1.3310, 0.5720, -0.0950 ] - [ 3.3430, 1.8440, 0.9400, 0.4060, -0.0610 ] - [ 3.0950, 1.6630, 0.8130, 0.3230, -0.0900 ] - [ 3.0580, 1.6610, 0.8220, 0.3370, -0.0840 ] - [ 2.6050, 1.2540, 0.4720, 0.0420, -0.2790 ] - [ 2.7230, 1.3800, 0.6060, 0.1730, -0.1640 ] - [ 3.1540, 1.5840, 0.6580, 0.1330, -0.2840 ] - [ 3.8880, 1.9610, 0.8460, 0.2250, -0.2630 ] - [ 3.4630, 1.7830, 0.7870, 0.2150, -0.2490 ] - [ 2.7680, 1.3340, 0.5100, 0.0620, -0.2710 ] - [ 3.4140, 1.8200, 0.8780, 0.3410, -0.1090 ] - [ 2.7900, 1.3510, 0.5210, 0.0660, -0.2770 ] - [ 2.3710, 1.1050, 0.3900, 0.0080, -0.2650 ] - [ 3.1160, 1.6200, 0.7490, 0.2610, -0.1290 ] - [ 2.7690, 1.4090, 0.6340, 0.2020, -0.1320 ] - [ 3.3780, 1.7480, 0.7960, 0.2570, -0.1740 ] - [ 2.7520, 1.3780, 0.6040, 0.1810, -0.1390 ] - [ 2.9070, 1.4570, 0.6350, 0.1830, -0.1590 ] - [ 2.7460, 1.3390, 0.5480, 0.1150, -0.2030 ] - [ 3.1630, 1.6440, 0.7710, 0.2850, -0.1000 ] - [ 3.1260, 1.5600, 0.6590, 0.1560, -0.2310 ] - [ 2.8610, 1.4340, 0.6030, 0.1300, -0.2440 ] - [ 3.4050, 1.7190, 0.7660, 0.2410, -0.1590 ] - [ 3.2960, 1.6240, 0.6820, 0.1660, -0.2200 ] - [ 3.2850, 1.6400, 0.7140, 0.2190, -0.1530 ] - [ 3.1790, 1.5550, 0.6430, 0.1550, -0.2050 ] - [ 3.2840, 1.6260, 0.6960, 0.2040, -0.1570 ] - [ 3.1760, 1.5580, 0.6490, 0.1670, -0.1830 ] - [ 2.1170, 1.1820, 0.6180, 0.2830, -0.0100 ] - [ 2.2350, 1.1150, 0.4890, 0.1390, -0.1210 ] - [ 2.6480, 1.3150, 0.5780, 0.1750, -0.1190 ] - [ 2.6460, 1.2950, 0.5460, 0.1590, -0.1230 ] - [ 2.7350, 1.3170, 0.5330, 0.1430, -0.1360 ] "PBE0": - [ 2.5000, 1.7940, 1.2660, 0.8760, 0.3790 ] - [ 2.3770, 1.6990, 1.1910, 0.8130, 0.3310 ] - [ 2.3050, 1.6930, 1.2330, 0.8880, 0.4390 ] - [ 2.8730, 2.0090, 1.3630, 0.8830, 0.2710 ] - [ 2.6230, 1.9840, 1.5040, 1.1420, 0.6680 ] - [ 3.2330, 2.6750, 2.2440, 1.9070, 1.4290 ] - [ 3.1380, 1.8850, 0.9490, 0.2580, -0.5990 ] - [ 2.7650, 2.1140, 1.6260, 1.2610, 0.7850 ] - [ 3.1210, 2.7450, 2.4350, 2.1750, 1.7680 ] - [ 2.7750, 2.4780, 2.2230, 2.0020, 1.6400 ] - [ 2.6760, 1.9230, 1.3590, 0.9390, 0.4000 ] - [ 2.5420, 1.8620, 1.3500, 0.9680, 0.4710 ] - [ 3.0630, 2.2960, 1.7160, 1.2800, 0.7080 ] - [ 3.2990, 2.4230, 1.7670, 1.2790, 0.6490 ] - [ 2.8950, 2.1230, 1.5410, 1.1050, 0.5380 ] - [ 3.6720, 2.4530, 1.6010, 1.0090, 0.3420 ] - [ 2.8010, 1.7330, 0.9950, 0.4950, -0.0450 ] - [ 2.8300, 1.9040, 1.2560, 0.8110, 0.3000 ] - [ 2.4440, 1.5240, 0.8860, 0.4520, -0.0210 ] - [ 2.7030, 1.7880, 1.1540, 0.7240, 0.2420 ] - [ 2.3270, 1.4220, 0.8020, 0.3860, -0.0550 ] - [ 3.9360, 2.2100, 1.0020, 0.1760, -0.7270 ] - [ 2.9170, 1.5230, 0.5620, -0.0850, -0.7670 ] - [ 2.7680, 1.3940, 0.4590, -0.1610, -0.7980 ] - [ 2.6650, 0.3030, -1.3380, -2.4430, -3.5700 ] - [ 2.0610, -0.2020, -1.7680, -2.8080, -3.8380 ] - [ 1.8970, -0.2800, -1.7610, -2.7310, -3.6530 ] - [ 2.4990, 1.6660, 1.0810, 0.6750, 0.2100 ] - [ 2.1340, 1.3750, 0.8460, 0.4820, 0.0740 ] - [ 2.5380, 1.5470, 0.8550, 0.3840, -0.1360 ] - [ 1.5410, 0.3620, -0.4410, -0.9670, -1.4760 ] - [ 3.9820, 2.5990, 1.6270, 0.9540, 0.1890 ] - [ 2.9860, 1.9210, 1.1780, 0.6660, 0.0950 ] - [ 2.8190, 1.7790, 1.0640, 0.5780, 0.0490 ] - [ 2.5910, 1.7040, 1.0840, 0.6520, 0.1580 ] - [ 7.5500, 4.7040, 2.8510, 1.6540, 0.4430 ] - [ 5.2050, 3.3280, 2.0900, 1.2990, 0.4700 ] - [ 3.7760, 2.4970, 1.6460, 1.0860, 0.4760 ] - [ 4.6310, 2.8810, 1.7340, 1.0020, 0.2580 ] - [ 3.4640, 2.1960, 1.3800, 0.8630, 0.3280 ] - [ 3.2630, 2.0850, 1.3410, 0.8730, 0.3950 ] - [ 4.4060, 2.6470, 1.5290, 0.8230, 0.1360 ] - [ 3.2630, 2.0080, 1.2040, 0.6920, 0.1790 ] - [ 3.0470, 1.8380, 1.0760, 0.5990, 0.1340 ] - [ 2.8890, 1.7210, 0.9920, 0.5300, 0.0800 ] - [ 2.3090, 1.5000, 0.9500, 0.5800, 0.1780 ] - [ 2.0690, 1.0120, 0.2890, -0.1890, -0.6730 ] - [ 1.6850, -0.3160, -1.6970, -2.6100, -3.5040 ] - [ 2.3880, 1.5600, 1.0020, 0.6320, 0.2280 ] - [ 2.1680, 1.2020, 0.5530, 0.1280, -0.3030 ] - [ 2.1940, 0.5120, -0.6290, -1.3730, -2.0900 ] - [ 0.0230, -4.6460, -7.9510, -10.2280, -12.6030 ] - [ 1.0740, -2.1680, -4.4180, -5.9190, -7.4000 ] - [ 2.3610, 1.2440, 0.4850, -0.0150, -0.5230 ] - [ 2.4360, 1.4110, 0.7210, 0.2680, -0.1970 ] - [ 2.5840, 1.6960, 1.0840, 0.6690, 0.2090 ] - [ 2.3190, 1.1750, 0.3850, -0.1440, -0.6930 ] - [ 2.1610, -0.0070, -1.5160, -2.5320, -3.5620 ] - [ 0.7960, -4.2720, -7.8860, -10.3920, -13.0830 ] - [ 2.6810, 1.4620, 0.6270, 0.0700, -0.5100 ] - [ 3.1500, 1.9390, 1.1190, 0.5700, -0.0170 ] - [ 2.6000, 1.6920, 1.0750, 0.6620, 0.2150 ] - [ 3.5230, 2.4960, 1.7820, 1.2870, 0.7120 ] - [ 3.0750, 2.3380, 1.8120, 1.4370, 0.9630 ] - [ 3.3650, 2.2020, 1.4050, 0.8630, 0.2630 ] - [ 2.8160, 1.8780, 1.2300, 0.7910, 0.2970 ] - [ 2.5940, 1.3990, 0.5750, 0.0200, -0.5650 ] - [ 2.7050, 0.4640, -1.1030, -2.1660, -3.2590 ] - [ 1.5320, -3.4680, -7.0490, -9.5330, -12.2020 ] - [ 3.0250, 1.7320, 0.8430, 0.2460, -0.3870 ] - [ 3.9090, 2.7470, 1.9930, 1.5100, 0.9820 ] - [ 3.0420, 2.2100, 1.6520, 1.2710, 0.8310 ] - [ 2.8760, 2.0770, 1.5520, 1.1980, 0.7960 ] - [ 3.7930, 2.6440, 1.9110, 1.4460, 0.9510 ] - [ 2.9500, 2.0760, 1.5050, 1.1300, 0.7150 ] - [ 2.8210, 1.9720, 1.4280, 1.0740, 0.6880 ] - [ 2.6560, 1.6290, 0.9690, 0.5600, 0.1450 ] - [ 2.7020, 1.6460, 0.9750, 0.5540, 0.1510 ] - [ 4.6080, 3.2360, 2.3300, 1.7390, 1.0900 ] - [ 3.4140, 2.4750, 1.8410, 1.4030, 0.8930 ] - [ 3.2140, 2.3160, 1.7220, 1.3170, 0.8490 ] - [ 3.0520, 1.9000, 1.1480, 0.6740, 0.1900 ] - [ 5.9790, 3.5050, 2.0140, 1.1170, 0.3020 ] - [ 4.1990, 2.2710, 1.0940, 0.3980, -0.2010 ] - [ 3.9640, 2.3190, 1.3120, 0.7150, 0.1770 ] - [ 3.3780, 1.7730, 0.8010, 0.2340, -0.2620 ] - [ 5.9550, 4.1500, 2.9510, 2.1550, 1.2920 ] - [ 3.9330, 2.8210, 2.0680, 1.5610, 0.9640 ] - [ 3.5870, 2.4880, 1.7630, 1.2910, 0.7610 ] - [ 3.4370, 2.1650, 1.3360, 0.7990, 0.2570 ] - [ 2.4380, 2.0670, 1.7730, 1.5350, 1.1650 ] - [ 2.4550, 2.0810, 1.8020, 1.5860, 1.2630 ] - [ 2.4850, 2.1060, 1.8330, 1.6330, 1.3440 ] - [ 2.5740, 2.1600, 1.8350, 1.5800, 1.1950 ] - [ 2.6050, 2.1620, 1.8430, 1.6010, 1.2560 ] - [ 2.7950, 2.2990, 1.9340, 1.6450, 1.2350 ] - [ 2.9430, 0.9000, -0.3390, -1.0390, -1.5490 ] - [ 2.9660, 1.0830, -0.0260, -0.6440, -1.0890 ] - [ 3.5960, 1.1560, -0.3740, -1.2660, -1.9650 ] - [ 2.6330, 2.2060, 1.8850, 1.6310, 1.2640 ] - [ 2.6970, 2.2460, 1.9200, 1.6780, 1.3320 ] - [ 2.9450, 2.4170, 2.0330, 1.7390, 1.3190 ] - [ 4.4830, 1.7330, 0.0090, -1.0180, -1.8380 ] - [ 3.0890, 2.5530, 2.1580, 1.8570, 1.4210 ] - [ 2.5450, 1.6590, 1.0610, 0.6590, 0.2240 ] - [ 2.1800, 1.1620, 0.4750, 0.0240, -0.4370 ] - [ 2.2320, 0.3490, -0.9370, -1.7870, -2.6360 ] - [ 2.8090, 1.8720, 1.2280, 0.7880, 0.2990 ] - [ 2.5420, 1.5180, 0.8190, 0.3520, -0.1470 ] - [ 2.8450, 1.2290, 0.1260, -0.6040, -1.3400 ] - [ 0.7920, -2.5610, -4.8750, -6.4190, -7.9550 ] - [ 1.5720, -1.2880, -3.2270, -4.4890, -5.6710 ] - [ 2.4960, 1.4050, 0.6680, 0.1820, -0.3200 ] - [ 2.9670, 1.8310, 1.0530, 0.5310, -0.0360 ] - [ 2.5750, 1.6750, 1.0620, 0.6460, 0.1930 ] - [ 2.2830, 1.2130, 0.4830, -0.0010, -0.5020 ] - [ 2.1390, 0.2390, -1.0660, -1.9280, -2.7820 ] - [ 0.7100, -3.0920, -5.7320, -7.4950, -9.2350 ] - [ 2.5710, 1.4370, 0.6650, 0.1540, -0.3770 ] - [ 2.3490, 1.5150, 0.9500, 0.5720, 0.1680 ] - [ 2.0770, 1.0750, 0.3970, -0.0490, -0.5000 ] - [ 1.7690, 0.0150, -1.1770, -1.9540, -2.7000 ] - [ 0.2460, -3.1960, -5.5580, -7.1230, -8.6230 ] - [ 2.2920, 1.2430, 0.5370, 0.0750, -0.3930 ] - [ 4.3190, 3.0540, 2.2340, 1.7130, 1.1530 ] - [ 3.2120, 2.2900, 1.6950, 1.3030, 0.8600 ] - [ 3.0240, 2.1470, 1.5900, 1.2260, 0.8220 ] - [ 5.3610, 3.5180, 2.3160, 1.5330, 0.7270 ] - [ 3.7410, 2.5200, 1.7160, 1.1920, 0.6110 ] - [ 3.5030, 2.2470, 1.4380, 0.9270, 0.3950 ] - [ 2.7160, 1.6260, 0.9370, 0.5140, 0.1110 ] - [ 3.2110, 1.9770, 1.1880, 0.6920, 0.1930 ] - [ 4.1890, 2.8960, 2.0560, 1.5210, 0.9520 ] - [ 3.2570, 2.3140, 1.6970, 1.2850, 0.8170 ] - [ 3.1080, 2.2530, 1.6940, 1.3160, 0.8810 ] - [ 2.8230, 1.7100, 1.0060, 0.5690, 0.1390 ] - [ 3.5210, 2.4340, 1.7420, 1.3120, 0.8590 ] - [ 2.9850, 2.1190, 1.5590, 1.1870, 0.7740 ] - [ 2.7960, 2.0260, 1.5290, 1.1940, 0.8160 ] - [ 2.5520, 1.5280, 0.8860, 0.4920, 0.1130 ] - [ 2.5780, 2.2450, 1.9820, 1.7690, 1.4370 ] - [ 2.7970, 2.0700, 1.5890, 1.2590, 0.8710 ] - [ 2.6070, 2.2790, 2.0340, 1.8410, 1.5430 ] - [ 2.8020, 2.0010, 1.4940, 1.1610, 0.7940 ] - [ 2.5930, 2.1870, 1.8820, 1.6400, 1.2830 ] - [ 2.6170, 2.1810, 1.8780, 1.6480, 1.3250 ] - [ 2.7680, 2.3600, 2.0590, 1.8170, 1.4590 ] - [ 3.2040, 2.3390, 1.7680, 1.3780, 0.9180 ] - [ 2.8150, 2.3250, 1.9680, 1.6970, 1.3040 ] - [ 3.2480, 1.1500, -0.0970, -0.7940, -1.3100 ] - [ 4.0680, 1.7210, 0.2990, -0.5120, -1.1490 ] - [ 3.1490, 1.1110, -0.1040, -0.7840, -1.2810 ] - [ 2.8450, 2.4370, 2.1350, 1.8970, 1.5390 ] - [ 3.4130, 2.5180, 1.9250, 1.5210, 1.0350 ] - [ 2.9260, 2.4010, 2.0240, 1.7460, 1.3580 ] - [ 2.4800, 2.1230, 1.8400, 1.6130, 1.2660 ] - [ 2.4810, 2.1130, 1.8460, 1.6370, 1.3340 ] - [ 2.6400, 2.2180, 1.9060, 1.6560, 1.2880 ] - [ 2.6720, 0.9160, -0.1040, -0.6690, -1.0570 ] - [ 2.6940, 2.2540, 1.9340, 1.6930, 1.3410 ] - [ 2.7170, 2.4410, 2.2140, 2.0220, 1.7100 ] - [ 2.9660, 2.1600, 1.6490, 1.3200, 0.9400 ] - 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[ 3.3120, 1.7680, 0.8750, 0.3770, -0.0230 ] - [ 2.9480, 1.5500, 0.7550, 0.3140, -0.0320 ] - [ 3.5930, 1.9110, 0.9340, 0.3830, -0.0610 ] - [ 2.8940, 1.4940, 0.7090, 0.2820, -0.0460 ] - [ 3.0680, 1.5870, 0.7530, 0.2970, -0.0520 ] - [ 2.9090, 1.4740, 0.6730, 0.2370, -0.0870 ] - [ 3.2880, 1.7490, 0.8730, 0.3880, 0.0020 ] - [ 3.2020, 1.6630, 0.7820, 0.2900, -0.0940 ] - [ 2.9190, 1.5240, 0.7180, 0.2600, -0.1060 ] - [ 3.4610, 1.7910, 0.8540, 0.3430, -0.0500 ] - [ 3.3470, 1.6950, 0.7720, 0.2720, -0.1030 ] - [ 3.3490, 1.7130, 0.8010, 0.3160, -0.0520 ] - [ 3.2420, 1.6300, 0.7340, 0.2570, -0.0970 ] - [ 3.3740, 1.7120, 0.7890, 0.3040, -0.0530 ] - [ 3.2600, 1.6430, 0.7440, 0.2700, -0.0760 ] - [ 2.1450, 1.2220, 0.6660, 0.3360, 0.0390 ] - [ 2.3520, 1.2390, 0.6170, 0.2640, -0.0120 ] - [ 2.6930, 1.3750, 0.6480, 0.2510, -0.0470 ] - [ 2.6830, 1.3470, 0.6110, 0.2290, -0.0550 ] - [ 2.7870, 1.3750, 0.6020, 0.2140, -0.0710 ] "PBE0-D3(BJ)": - [ 2.0910, 1.4100, 0.9070, 0.5400, 0.0880 ] - [ 2.1160, 1.4500, 0.9540, 0.5890, 0.1300 ] - 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[ 2.3400, 1.4980, 0.9760, 0.6530, 0.3410 ] - [ 2.3410, 1.5710, 1.0930, 0.7910, 0.4890 ] - [ 1.9940, 0.9500, 0.3140, -0.0580, -0.3660 ] - [ 2.3480, 1.3790, 0.8000, 0.4780, 0.2180 ] - [ 2.3420, 1.5430, 1.0490, 0.7410, 0.4380 ] - [ 2.2640, 1.5510, 1.1090, 0.8280, 0.5430 ] - [ 2.0090, 1.0260, 0.4240, 0.0710, -0.2290 ] - [ 2.3280, 2.0370, 1.8090, 1.6270, 1.3400 ] - [ 2.2170, 1.5710, 1.1610, 0.8930, 0.6070 ] - [ 2.3150, 2.0300, 1.8220, 1.6610, 1.4160 ] - [ 2.1910, 1.4640, 1.0240, 0.7520, 0.4890 ] - [ 2.2980, 1.9420, 1.6790, 1.4720, 1.1680 ] - [ 2.2710, 1.8830, 1.6230, 1.4320, 1.1720 ] - [ 2.3330, 1.9930, 1.7510, 1.5580, 1.2770 ] - [ 2.2870, 1.5430, 1.0820, 0.7880, 0.4860 ] - [ 2.3420, 1.9250, 1.6320, 1.4140, 1.1070 ] - [ 1.7020, -0.2700, -1.3960, -1.9790, -2.2850 ] - [ 1.8100, -0.3650, -1.6180, -2.2640, -2.5900 ] - [ 1.6560, -0.2750, -1.3830, -1.9580, -2.2500 ] - [ 2.3210, 1.9910, 1.7570, 1.5770, 1.3100 ] - [ 2.2980, 1.5500, 1.0870, 0.7980, 0.5010 ] - [ 2.3000, 1.8660, 1.5690, 1.3600, 1.0800 ] - 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[ 2.1740, 0.8380, 0.0930, -0.2860, -0.5140 ] - [ 2.0640, 0.8260, 0.1390, -0.2120, -0.4230 ] - [ 2.1280, 0.7680, 0.0150, -0.3690, -0.5860 ] - [ 2.0250, 0.7660, 0.0820, -0.2690, -0.4720 ] - [ 2.0350, 0.7380, 0.0350, -0.3250, -0.5270 ] - [ 1.9170, 0.6430, -0.0510, -0.4000, -0.5940 ] - [ 2.0840, 0.7580, 0.0370, -0.3310, -0.5390 ] - [ 2.1680, 0.7970, 0.0380, -0.3640, -0.6110 ] - [ 1.8880, 0.6680, -0.0230, -0.3870, -0.6170 ] - [ 2.0370, 0.6330, -0.1210, -0.4920, -0.6790 ] - [ 2.2070, 0.7510, -0.0340, -0.4250, -0.6330 ] - [ 2.0940, 0.6780, -0.0810, -0.4490, -0.6350 ] - [ 1.9610, 0.5900, -0.1410, -0.4960, -0.6660 ] - [ 2.0850, 0.6430, -0.1220, -0.4880, -0.6590 ] - [ 1.9570, 0.5780, -0.1560, -0.5040, -0.6600 ] - [ 1.9700, 1.0760, 0.5360, 0.2190, -0.0550 ] - [ 2.0040, 0.9590, 0.3780, 0.0610, -0.1750 ] - [ 2.0150, 0.8200, 0.1770, -0.1530, -0.3530 ] - [ 2.0410, 0.7870, 0.1120, -0.2190, -0.4150 ] - [ 2.0500, 1.0290, 0.3960, 0.0150, -0.3130 ] - [ 2.0280, 1.0690, 0.4680, 0.1030, -0.2260 ] - [ 2.3130, 1.0970, 0.3430, -0.1070, -0.4890 ] - [ 2.1850, 0.6080, -0.3340, -0.8590, -1.2150 ] - [ 2.1250, 1.0410, 0.3660, -0.0370, -0.3830 ] - [ 2.2490, 0.3470, -0.6950, -1.2070, -1.4180 ] - [ 2.1380, 0.7490, -0.0310, -0.4370, -0.6680 ] - [ 2.0670, 0.7280, -0.0170, -0.3990, -0.6120 ] - [ 2.0250, 0.7420, 0.0140, -0.3660, -0.6030 ] - [ 1.9360, 0.6650, -0.0360, -0.3900, -0.5790 ] - [ 2.1000, 0.8270, 0.1270, -0.2380, -0.4530 ] - [ 2.0430, 0.5980, -0.2020, -0.6060, -0.8110 ] - [ 2.0630, 0.3450, -0.5700, -1.0030, -1.1650 ] - [ 2.1510, 0.6050, -0.2490, -0.6820, -0.9010 ] - [ 1.9370, 0.6140, -0.1090, -0.4660, -0.6520 ] - [ 2.2010, 0.7630, -0.0340, -0.4400, -0.6720 ] - [ 1.9860, 0.6370, -0.1030, -0.4730, -0.6680 ] - [ 1.9000, 0.6850, 0.0220, -0.3090, -0.4920 ] - [ 2.1820, 0.7360, -0.0520, -0.4430, -0.6430 ] - [ 2.0460, 0.7300, 0.0200, -0.3360, -0.5200 ] - [ 2.2060, 0.6810, -0.1490, -0.5630, -0.7620 ] - [ 2.0280, 0.6910, -0.0260, -0.3830, -0.5670 ] - [ 2.0580, 0.6620, -0.0880, -0.4590, -0.6420 ] - [ 1.9150, 0.5420, -0.1890, -0.5500, -0.7190 ] - [ 2.1260, 0.6960, -0.0730, -0.4540, -0.6450 ] - [ 2.2220, 0.7450, -0.0690, -0.4900, -0.7250 ] - [ 1.9360, 0.6060, -0.1290, -0.5130, -0.7280 ] - [ 2.2450, 0.6690, -0.1670, -0.5750, -0.7620 ] - [ 2.0960, 0.5390, -0.2830, -0.6790, -0.8450 ] - [ 2.1160, 0.5780, -0.2310, -0.6110, -0.7700 ] - [ 1.9780, 0.4660, -0.3250, -0.6940, -0.8360 ] - [ 2.0740, 0.5160, -0.2980, -0.6710, -0.8070 ] - [ 1.9420, 0.4330, -0.3530, -0.7120, -0.8320 ] - [ 1.9820, 1.0680, 0.5220, 0.2020, -0.0690 ] - [ 2.1000, 1.0000, 0.3930, 0.0570, -0.1810 ] - [ 2.0970, 0.8150, 0.1300, -0.2200, -0.4170 ] - [ 1.9810, 0.6860, -0.0010, -0.3270, -0.4930 ] - [ 1.9190, 0.5610, -0.1500, -0.4690, -0.6050 ] "PBE-D3(BJ)": - [ 1.8380, 1.1930, 0.7190, 0.3750, -0.0420 ] - [ 1.8400, 1.2130, 0.7480, 0.4060, -0.0160 ] - [ 1.8410, 1.2680, 0.8390, 0.5200, 0.1160 ] - [ 2.0210, 1.2300, 0.6460, 0.2200, -0.3010 ] - [ 2.0310, 1.4430, 1.0050, 0.6810, 0.2700 ] - [ 2.3810, 1.8910, 1.5220, 1.2410, 0.8640 ] - [ 1.8610, 0.7070, -0.1430, -0.7560, -1.4840 ] - [ 1.9480, 1.3670, 0.9400, 0.6280, 0.2370 ] - [ 2.3980, 2.0870, 1.8380, 1.6340, 1.3250 ] - [ 2.4330, 2.1860, 1.9730, 1.7880, 1.4830 ] - [ 1.8860, 1.2030, 0.7000, 0.3330, -0.1150 ] - [ 1.9180, 1.2950, 0.8320, 0.4900, 0.0610 ] - [ 2.1470, 1.4540, 0.9400, 0.5610, 0.0880 ] - [ 2.1190, 1.3340, 0.7580, 0.3410, -0.1670 ] - [ 1.9860, 1.2920, 0.7770, 0.4000, -0.0660 ] - [ 1.9680, 0.9090, 0.1980, -0.2660, -0.7100 ] - [ 1.7310, 0.7430, 0.0780, -0.3570, -0.7760 ] - [ 1.8390, 1.0150, 0.4570, 0.0900, -0.2810 ] - [ 1.7410, 0.8800, 0.2920, -0.0970, -0.4870 ] - [ 1.8390, 1.0070, 0.4460, 0.0810, -0.2840 ] - [ 1.7340, 0.8730, 0.2910, -0.0900, -0.4670 ] - [ 1.8710, 0.3100, -0.7510, -1.4450, -2.1120 ] - [ 1.6740, 0.3890, -0.4790, -1.0420, -1.5790 ] - [ 1.7070, 0.4190, -0.4430, -0.9980, -1.5190 ] - [ 0.8560, -1.3770, -2.9060, -3.9120, -4.8730 ] - [ 0.7430, -1.4010, -2.8710, -3.8330, -4.7420 ] - [ 0.7680, -1.3120, -2.7170, -3.6260, -4.4540 ] - [ 1.7800, 0.9860, 0.4400, 0.0720, -0.3170 ] - [ 1.6810, 0.9290, 0.4080, 0.0540, -0.3240 ] - [ 1.6990, 0.7360, 0.0730, -0.3690, -0.8230 ] - [ 0.8270, -0.3470, -1.1440, -1.6650, -2.1560 ] - [ 2.0020, 0.7920, -0.0240, -0.5570, -1.0730 ] - [ 1.7760, 0.8290, 0.1890, -0.2310, -0.6430 ] - [ 1.7900, 0.8430, 0.2100, -0.2010, -0.6000 ] - [ 1.7560, 0.9110, 0.3300, -0.0620, -0.4720 ] - [ 2.5910, 0.1840, -1.2460, -2.0380, -2.5000 ] - [ 2.2410, 0.6720, -0.2770, -0.8010, -1.1550 ] - [ 1.9260, 0.8580, 0.2000, -0.1810, -0.4800 ] - [ 2.0550, 0.5470, -0.3720, -0.8870, -1.2300 ] - [ 1.9080, 0.8060, 0.1440, -0.2290, -0.5040 ] - [ 1.9480, 0.9000, 0.2800, -0.0680, -0.3240 ] - [ 2.1040, 0.5210, -0.4230, -0.9550, -1.3010 ] - [ 1.8810, 0.7420, 0.0530, -0.3430, -0.6360 ] - [ 1.8860, 0.7590, 0.0830, -0.3020, -0.5850 ] - [ 1.9020, 0.7670, 0.0800, -0.3270, -0.6450 ] - [ 1.6870, 0.9370, 0.4370, 0.1120, -0.2110 ] - [ 1.5290, 0.5190, -0.1630, -0.6070, -1.0340 ] - [ 1.0190, -0.9480, -2.3000, -3.1870, -4.0350 ] - [ 1.8820, 1.0960, 0.5750, 0.2390, -0.0990 ] - [ 1.8120, 0.8720, 0.2440, -0.1630, -0.5630 ] - [ 1.5930, -0.0470, -1.1530, -1.8680, -2.5360 ] - [ 0.0660, -4.7000, -8.0950, -10.4530, -12.9600 ] - [ 0.4850, -2.7220, -4.9460, -6.4280, -7.8850 ] - [ 1.5620, 0.5120, -0.1870, -0.6340, -1.0500 ] - [ 1.8160, 0.8400, 0.1950, -0.2190, -0.6140 ] - [ 1.6850, 0.8820, 0.3460, -0.0010, -0.3430 ] - [ 1.5250, 0.4470, -0.2840, -0.7620, -1.2230 ] - [ 1.0590, -1.0510, -2.5070, -3.4740, -4.4120 ] - [ 0.6000, -4.5730, -8.2820, -10.8730, -13.7010 ] - [ 1.5260, 0.4020, -0.3470, -0.8270, -1.2700 ] - [ 1.9700, 0.8310, 0.0770, -0.4080, -0.8660 ] - [ 1.8860, 1.0000, 0.4090, 0.0250, -0.3540 ] - [ 2.1770, 1.2310, 0.5970, 0.1820, -0.2350 ] - [ 2.0120, 1.3380, 0.8750, 0.5620, 0.2140 ] - [ 2.0460, 0.9620, 0.2400, -0.2270, -0.6770 ] - [ 1.8010, 0.9640, 0.4050, 0.0430, -0.3170 ] - [ 1.7100, 0.5970, -0.1560, -0.6490, -1.1320 ] - [ 1.3310, -0.8210, -2.3070, -3.2970, -4.2610 ] - [ 0.9740, -4.0650, -7.7150, -10.2950, -13.0810 ] - [ 1.7100, 0.5340, -0.2530, -0.7580, -1.2320 ] - [ 2.1410, 1.1780, 0.6040, 0.2850, 0.0420 ] - [ 2.0030, 1.3100, 0.8770, 0.6060, 0.3460 ] - [ 2.0000, 1.3120, 0.8870, 0.6260, 0.3770 ] - [ 2.1980, 1.2130, 0.6310, 0.3070, 0.0650 ] - [ 2.0400, 1.2710, 0.7990, 0.5140, 0.2550 ] - [ 2.0390, 1.2740, 0.8090, 0.5310, 0.2780 ] - [ 1.8880, 0.9070, 0.3000, -0.0550, -0.3530 ] - [ 2.0310, 1.0040, 0.3690, -0.0090, -0.3190 ] - [ 2.1810, 1.0780, 0.4160, 0.0460, -0.2190 ] - [ 2.0330, 1.2770, 0.8050, 0.5120, 0.2370 ] - [ 2.0330, 1.2840, 0.8240, 0.5410, 0.2760 ] - [ 1.9160, 0.8400, 0.1730, -0.2170, -0.5300 ] - [ 2.3730, 0.2220, -0.9580, -1.5480, -1.7950 ] - [ 2.0110, 0.2340, -0.7820, -1.3090, -1.5690 ] - [ 2.0650, 0.5540, -0.3060, -0.7500, -0.9840 ] - [ 1.8390, 0.2730, -0.6400, -1.1270, -1.4200 ] - [ 2.4660, 1.0400, 0.1840, -0.3000, -0.6270 ] - [ 2.1980, 1.3120, 0.7580, 0.4240, 0.1160 ] - [ 2.1530, 1.2260, 0.6570, 0.3230, 0.0310 ] - [ 2.1140, 0.9420, 0.2120, -0.2240, -0.5760 ] - [ 2.1000, 1.7940, 1.5490, 1.3500, 1.0360 ] - [ 2.0880, 1.7670, 1.5360, 1.3600, 1.1020 ] - [ 2.1000, 1.7640, 1.5340, 1.3730, 1.1520 ] - [ 2.0710, 1.7440, 1.4950, 1.2980, 0.9990 ] - [ 2.0750, 1.7070, 1.4540, 1.2710, 1.0180 ] - [ 2.0550, 1.6790, 1.4150, 1.2130, 0.9300 ] - [ 1.7390, -0.2770, -1.4820, -2.1370, -2.5220 ] - [ 1.8570, 0.0020, -1.0720, -1.6450, -1.9650 ] - [ 1.6560, -0.6720, -2.0980, -2.8910, -3.3810 ] - [ 2.0670, 1.7320, 1.4900, 1.3030, 1.0350 ] - [ 2.1080, 1.7370, 1.4830, 1.3050, 1.0610 ] - [ 2.0810, 1.6880, 1.4170, 1.2200, 0.9520 ] - [ 2.1130, -0.4880, -2.0770, -2.9730, -3.5310 ] - [ 2.1060, 1.7220, 1.4560, 1.2630, 0.9970 ] - [ 1.9050, 1.0720, 0.5200, 0.1600, -0.1980 ] - [ 1.8400, 0.8400, 0.1660, -0.2720, -0.7060 ] - [ 1.7400, -0.1260, -1.3980, -2.2360, -3.0590 ] - [ 1.9790, 1.1110, 0.5290, 0.1470, -0.2380 ] - [ 1.9810, 0.9940, 0.3270, -0.1100, -0.5530 ] - [ 1.9650, 0.3850, -0.6830, -1.3770, -2.0410 ] - [ 0.9160, -2.5210, -4.8960, -6.4890, -8.0990 ] - [ 1.3820, -1.5800, -3.5990, -4.9240, -6.1870 ] - [ 1.8400, 0.7880, 0.0870, -0.3640, -0.7990 ] - [ 2.0070, 0.9400, 0.2250, -0.2370, -0.6950 ] - [ 1.8130, 0.9850, 0.4340, 0.0740, -0.2830 ] - [ 1.7670, 0.7380, 0.0430, -0.4120, -0.8620 ] - [ 1.4790, -0.3930, -1.6740, -2.5140, -3.3230 ] - [ 0.9430, -2.9810, -5.7260, -7.5780, -9.4510 ] - [ 1.7380, 0.6670, -0.0490, -0.5090, -0.9480 ] - [ 1.7870, 1.0060, 0.4870, 0.1490, -0.1840 ] - [ 1.7120, 0.7400, 0.0850, -0.3410, -0.7600 ] - [ 1.3790, -0.3650, -1.5500, -2.3200, -3.0490 ] - [ 0.5890, -2.9690, -5.4310, -7.0800, -8.7070 ] - [ 1.6950, 0.6910, 0.0250, -0.4010, -0.8060 ] - [ 2.2700, 1.2000, 0.5610, 0.2080, -0.0490 ] - [ 2.0550, 1.2570, 0.7740, 0.4860, 0.2310 ] - [ 2.0480, 1.2680, 0.8010, 0.5230, 0.2760 ] - [ 2.4060, 0.8440, -0.0930, -0.6250, -0.9860 ] - [ 2.1260, 1.0880, 0.4510, 0.0770, -0.2400 ] - [ 2.1410, 1.0250, 0.3470, -0.0440, -0.3590 ] - [ 1.9300, 0.8700, 0.2200, -0.1570, -0.4580 ] - [ 2.0620, 0.8950, 0.1800, -0.2380, -0.5760 ] - [ 2.2060, 1.1090, 0.4520, 0.0850, -0.1830 ] - [ 2.0110, 1.2120, 0.7240, 0.4310, 0.1680 ] - [ 2.0730, 1.3340, 0.8810, 0.6040, 0.3410 ] - [ 1.9200, 0.8560, 0.2060, -0.1730, -0.4780 ] - [ 2.0490, 1.1070, 0.5500, 0.2450, 0.0210 ] - [ 2.0250, 1.2680, 0.8070, 0.5290, 0.2750 ] - 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[ 1.9090, 0.6650, 0.0390, -0.2420, -0.3530 ] - [ 1.8020, 0.5020, -0.1370, -0.4040, -0.4720 ] "SCAN": - [ 2.8900, 2.1660, 1.6080, 1.2110, 0.6840 ] - [ 2.8110, 2.1250, 1.6030, 1.2100, 0.6900 ] - [ 2.7310, 2.1190, 1.6500, 1.2740, 0.7850 ] - [ 3.0360, 2.2000, 1.5770, 1.0930, 0.4720 ] - [ 2.9210, 2.2780, 1.7950, 1.4210, 0.9280 ] - [ 3.3540, 2.8060, 2.3800, 2.0410, 1.5600 ] - [ 2.5450, 1.4110, 0.5760, -0.0380, -0.7900 ] - [ 2.6400, 2.0410, 1.5900, 1.2480, 0.8080 ] - [ 3.0850, 2.7240, 2.4290, 2.1790, 1.7830 ] - [ 2.7210, 2.4330, 2.1860, 1.9710, 1.6160 ] - [ 2.9140, 2.1640, 1.6050, 1.1770, 0.6270 ] - [ 2.8360, 2.1550, 1.6470, 1.2600, 0.7420 ] - [ 3.1320, 2.3900, 1.8210, 1.3930, 0.8330 ] - [ 2.8250, 2.0260, 1.4370, 1.0040, 0.4640 ] - [ 3.0000, 2.2350, 1.6680, 1.2380, 0.6760 ] - [ 2.8640, 1.7420, 0.9830, 0.4880, -0.0200 ] - [ 2.3560, 1.3370, 0.6590, 0.2080, -0.2350 ] - [ 2.5330, 1.6570, 1.0670, 0.6670, 0.2350 ] - [ 2.3020, 1.4190, 0.8100, 0.4040, -0.0170 ] - [ 2.5370, 1.6420, 1.0370, 0.6350, 0.2070 ] - 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[ 1.1570, 0.0340, -0.5010, -0.7170, -0.6610 ] - [ 2.5480, 1.2360, 0.4820, 0.1160, -0.2010 ] - [ 1.8380, 0.7280, 0.1500, -0.1390, -0.3050 ] - [ 2.1840, 0.9850, 0.3390, 0.0350, -0.2060 ] - [ 1.8590, 0.7640, 0.1480, -0.1210, -0.2970 ] - [ 1.7420, 0.6950, 0.1490, -0.1030, -0.2660 ] - [ 2.7390, 1.4380, 0.7130, 0.2850, -0.0380 ] - [ 2.6150, 1.3860, 0.6900, 0.2930, -0.0140 ] - [ 2.8410, 1.5210, 0.7350, 0.3170, -0.0440 ] - [ 2.2250, 1.0210, 0.3890, 0.0540, -0.1660 ] - [ 2.2800, 1.0350, 0.3920, 0.0360, -0.1880 ] - [ 1.9660, 0.7640, 0.1740, -0.1410, -0.2990 ] - [ 2.4630, 1.1940, 0.5140, 0.1310, -0.1110 ] - [ 1.6060, 0.4830, -0.0770, -0.3370, -0.4190 ] - [ 1.4410, 0.4510, -0.0480, -0.3050, -0.4010 ] - [ 2.2680, 0.9520, 0.2580, -0.0860, -0.2600 ] - [ 2.1450, 0.8410, 0.1820, -0.1360, -0.3070 ] - [ 2.3060, 1.0050, 0.3070, -0.0350, -0.2250 ] - [ 2.1680, 0.8960, 0.2480, -0.0770, -0.2580 ] - [ 2.5060, 1.1510, 0.4140, 0.0320, -0.1890 ] - [ 2.3690, 1.0630, 0.3670, 0.0140, -0.2020 ] - [ 2.3470, 1.4200, 0.8670, 0.5100, 0.1850 ] - [ 1.5200, 0.6490, 0.1940, -0.0460, -0.1700 ] - [ 1.7900, 0.7660, 0.2260, -0.0450, -0.1710 ] - [ 2.5560, 1.5380, 0.9000, 0.5060, 0.1060 ] - [ 2.4360, 1.4880, 0.8960, 0.5140, 0.1410 ] - [ 2.6160, 1.4840, 0.7770, 0.3500, -0.0420 ] - [ 1.7790, 0.4770, -0.3160, -0.7410, -0.9800 ] - [ 2.5650, 1.5030, 0.8460, 0.4330, 0.0500 ] - [ 2.5700, 0.9440, 0.0680, -0.3790, -0.6030 ] - [ 2.2980, 1.0660, 0.3680, -0.0070, -0.2510 ] - [ 2.2290, 1.0120, 0.3300, -0.0260, -0.2460 ] - [ 1.9540, 0.8400, 0.2330, -0.1010, -0.2910 ] - [ 2.2700, 1.0460, 0.3930, 0.0360, -0.2040 ] - [ 2.4440, 1.2110, 0.5270, 0.1420, -0.1160 ] - [ 2.5400, 1.1600, 0.3830, 0.0030, -0.2920 ] - [ 1.4430, 0.1380, -0.5000, -0.7540, -0.7140 ] - [ 2.7760, 1.3340, 0.4740, 0.0640, -0.2640 ] - [ 1.9870, 0.7670, 0.1400, -0.1820, -0.3480 ] - [ 2.4280, 1.1130, 0.3720, 0.0280, -0.2250 ] - [ 2.0050, 0.8120, 0.1320, -0.1690, -0.3440 ] - [ 1.8440, 0.7260, 0.1240, -0.1480, -0.3040 ] - [ 2.9710, 1.5280, 0.7310, 0.2670, -0.0610 ] - [ 2.7420, 1.4200, 0.6760, 0.2580, -0.0320 ] - [ 3.0980, 1.6230, 0.7480, 0.2850, -0.0790 ] - [ 2.3700, 1.0550, 0.3980, 0.0220, -0.1880 ] - [ 2.4420, 1.0850, 0.3940, 0.0090, -0.2110 ] - [ 2.1020, 0.8140, 0.1500, -0.1830, -0.3340 ] - [ 2.6840, 1.2900, 0.5470, 0.1200, -0.1250 ] - [ 1.8110, 0.5560, -0.0680, -0.3590, -0.4500 ] - [ 1.6130, 0.5220, -0.0370, -0.3240, -0.4130 ] - [ 2.3340, 0.8940, 0.1730, -0.1830, -0.3540 ] - [ 2.4920, 1.0370, 0.2770, -0.1030, -0.2860 ] - [ 2.4730, 1.0610, 0.3030, -0.0580, -0.2500 ] - [ 2.3490, 0.9420, 0.2310, -0.1220, -0.3000 ] - [ 2.6710, 1.1940, 0.3930, 0.0010, -0.2160 ] - [ 2.5370, 1.1090, 0.3430, -0.0340, -0.2390 ] - [ 2.3640, 1.4220, 0.8590, 0.5100, 0.1940 ] - [ 1.6290, 0.7000, 0.2220, -0.0290, -0.1700 ] - [ 1.9750, 0.8410, 0.2550, -0.0400, -0.1780 ] - [ 2.1360, 0.9220, 0.2750, -0.0320, -0.1910 ] - [ 2.7260, 1.6200, 0.9370, 0.5170, 0.0990 ] - [ 2.5790, 1.5540, 0.9120, 0.5160, 0.1270 ] - [ 2.9040, 1.6430, 0.8510, 0.3810, -0.0540 ] - [ 2.0010, 0.4860, -0.4240, -0.9140, -1.1880 ] - [ 2.7700, 1.6170, 0.8840, 0.4440, 0.0340 ] - [ 3.1160, 1.1550, 0.1000, -0.4340, -0.7100 ] - [ 2.5940, 1.1890, 0.4070, -0.0120, -0.2840 ] - [ 2.4790, 1.1100, 0.3560, -0.0390, -0.2770 ] - [ 2.2870, 1.0000, 0.3100, -0.0650, -0.2940 ] - [ 2.4790, 1.1160, 0.3770, -0.0120, -0.2880 ] - [ 2.6320, 1.3050, 0.5520, 0.1400, -0.1390 ] - [ 2.7230, 1.2050, 0.3340, -0.0900, -0.3960 ] - [ 1.8740, 0.3150, -0.4580, -0.7820, -0.7760 ] - [ 3.1000, 1.4840, 0.5010, 0.0040, -0.3430 ] - [ 2.2050, 0.8660, 0.1420, -0.2210, -0.4140 ] - [ 2.7500, 1.2860, 0.4470, 0.0400, -0.2480 ] - [ 2.2320, 0.8990, 0.1340, -0.2300, -0.4150 ] - [ 1.9730, 0.7660, 0.0970, -0.2000, -0.3620 ] - [ 3.2360, 1.6410, 0.7650, 0.2620, -0.0890 ] - [ 2.9300, 1.5010, 0.6980, 0.2420, -0.0560 ] - [ 3.5040, 1.8200, 0.8210, 0.2780, -0.1280 ] - [ 2.5720, 1.1480, 0.4190, 0.0250, -0.2070 ] - [ 2.7070, 1.2020, 0.4200, 0.0020, -0.2490 ] - [ 2.3510, 0.9020, 0.1730, -0.2050, -0.3740 ] - [ 2.9850, 1.4410, 0.6090, 0.1430, -0.1390 ] - [ 2.0420, 0.6430, -0.0560, -0.3950, -0.5010 ] - [ 1.8810, 0.6310, 0.0010, -0.3300, -0.4500 ] - [ 2.7630, 1.1530, 0.3000, -0.1160, -0.3230 ] - [ 2.6440, 1.0240, 0.1680, -0.2220, -0.4210 ] - [ 2.7490, 1.1700, 0.3180, -0.0820, -0.2870 ] - [ 2.6310, 1.0520, 0.2150, -0.1680, -0.3650 ] - [ 2.9420, 1.2900, 0.3950, -0.0290, -0.2570 ] - [ 2.8210, 1.2050, 0.3270, -0.0830, -0.3020 ] - [ 2.4370, 1.4790, 0.8920, 0.5390, 0.2040 ] - [ 1.7870, 0.7840, 0.2720, -0.0150, -0.1660 ] - [ 2.1950, 0.9430, 0.3040, -0.0270, -0.1840 ] - [ 2.2480, 0.9580, 0.2720, -0.0480, -0.1980 ] - [ 2.4020, 0.9980, 0.2510, -0.0720, -0.2150 ] "SCAN-D3(BJ)": - [ 2.7380, 2.0200, 1.4690, 1.0790, 0.5630 ] - [ 2.7200, 2.0370, 1.5170, 1.1280, 0.6140 ] - [ 2.6830, 2.0710, 1.6030, 1.2280, 0.7410 ] - [ 2.8520, 2.0230, 1.4060, 0.9280, 0.3190 ] - [ 2.8190, 2.1800, 1.7000, 1.3290, 0.8420 ] - [ 3.1700, 2.6300, 2.2110, 1.8800, 1.4140 ] - [ 2.4340, 1.3030, 0.4690, -0.1420, -0.8910 ] - [ 2.5870, 1.9880, 1.5380, 1.1970, 0.7580 ] - [ 2.9890, 2.6320, 2.3410, 2.0960, 1.7070 ] - [ 2.6810, 2.3960, 2.1520, 1.9390, 1.5900 ] - [ 2.7280, 1.9850, 1.4340, 1.0130, 0.4780 ] - [ 2.7270, 2.0490, 1.5450, 1.1610, 0.6500 ] - [ 2.9200, 2.1860, 1.6250, 1.2040, 0.6600 ] - [ 2.6970, 1.9010, 1.3140, 0.8840, 0.3500 ] - [ 2.7770, 2.0220, 1.4630, 1.0420, 0.4970 ] - [ 2.2930, 1.2000, 0.4690, 0.0030, -0.4490 ] - [ 2.0290, 1.0210, 0.3550, -0.0840, -0.5020 ] - [ 2.2420, 1.3810, 0.8070, 0.4230, 0.0220 ] - [ 2.1290, 1.2520, 0.6480, 0.2480, -0.1600 ] - [ 2.2970, 1.4130, 0.8210, 0.4310, 0.0270 ] - [ 2.1710, 1.2800, 0.6700, 0.2680, -0.1370 ] - [ 2.0590, 0.4770, -0.5790, -1.2570, -1.9020 ] - [ 1.9500, 0.6460, -0.2210, -0.7870, -1.3160 ] - [ 2.0230, 0.6970, -0.1680, -0.7330, -1.2640 ] - [ 0.2570, -1.8920, -3.3520, -4.2900, -5.1230 ] - [ 0.3770, -1.7050, -3.1260, -4.0350, -4.8570 ] - [ 0.5600, -1.4920, -2.8750, -3.7510, -4.5190 ] - [ 2.0460, 1.2400, 0.7060, 0.3550, -0.0430 ] - [ 1.9420, 1.1930, 0.6810, 0.3400, -0.0330 ] - [ 1.8180, 0.8600, 0.2260, -0.1910, -0.5930 ] - [ 0.5000, -0.6420, -1.4100, -1.8950, -2.2770 ] - [ 2.1960, 0.9620, 0.1490, -0.3740, -0.8820 ] - [ 2.1090, 1.1320, 0.4800, 0.0500, -0.3750 ] - [ 2.1640, 1.1790, 0.5230, 0.0900, -0.3260 ] - [ 1.9010, 1.0530, 0.4930, 0.1250, -0.2550 ] - [ 2.2550, -0.0850, -1.4720, -2.1960, -2.5130 ] - [ 2.1670, 0.6300, -0.2980, -0.8090, -1.0830 ] - [ 1.8570, 0.8060, 0.1820, -0.1590, -0.4040 ] - [ 1.9150, 0.4330, -0.4410, -0.9250, -1.1900 ] - [ 1.9090, 0.8260, 0.1830, -0.1690, -0.4040 ] - [ 2.0170, 0.9910, 0.3650, 0.0300, -0.1920 ] - [ 1.7980, 0.2960, -0.5640, -1.0050, -1.2170 ] - [ 1.7350, 0.6710, 0.0510, -0.2910, -0.5330 ] - [ 1.7890, 0.7150, 0.0960, -0.2390, -0.4750 ] - [ 1.7130, 0.6540, 0.0790, -0.2420, -0.5210 ] - [ 2.3980, 1.5900, 1.0240, 0.6570, 0.2490 ] - [ 2.2840, 1.2250, 0.5130, 0.0300, -0.4790 ] - [ 1.3920, -0.5530, -1.9110, -2.7980, -3.6210 ] - [ 2.5630, 1.7290, 1.1490, 0.7560, 0.3370 ] - [ 2.5110, 1.5090, 0.8370, 0.3970, -0.0970 ] - [ 2.1170, 0.4540, -0.6870, -1.4350, -2.1310 ] - [ -0.5360, -5.2840, -8.6300, -10.9000, -13.1830 ] - [ 0.3910, -2.7720, -4.9430, -6.3670, -7.7500 ] - [ 2.2390, 1.1470, 0.4150, -0.0820, -0.5750 ] - [ 2.4720, 1.4250, 0.7330, 0.2910, -0.1890 ] - [ 2.3640, 1.5080, 0.9090, 0.5130, 0.1230 ] - [ 2.2230, 1.1070, 0.3680, -0.1430, -0.6880 ] - [ 1.3230, -0.7550, -2.2010, -3.1530, -4.0390 ] - [ -0.2830, -5.4090, -9.0540, -11.5540, -14.1400 ] - [ 2.1510, 0.9970, 0.2300, -0.2860, -0.8100 ] - [ 1.6410, 0.5900, -0.0820, -0.4760, -0.7930 ] - [ 1.6910, 0.8930, 0.3850, 0.0820, -0.1860 ] - [ 1.8820, 1.0540, 0.5370, 0.2270, -0.0530 ] - [ 1.4610, 0.9640, 0.6640, 0.4770, 0.2930 ] - [ 1.5830, 0.6240, 0.0080, -0.3580, -0.6340 ] - [ 2.5990, 1.6940, 1.0460, 0.6190, 0.1980 ] - [ 2.5240, 1.3530, 0.5630, 0.0210, -0.5660 ] - [ 1.8430, -0.2980, -1.8060, -2.8060, -3.7720 ] - [ 0.3740, -4.6620, -8.2560, -10.7270, -13.2960 ] - [ 2.4950, 1.2560, 0.4230, -0.1330, -0.7190 ] - [ 2.0900, 1.1530, 0.6630, 0.3620, 0.1480 ] - [ 2.1870, 1.5110, 1.0670, 0.7840, 0.5150 ] - [ 2.2300, 1.5470, 1.0980, 0.8200, 0.5530 ] - [ 2.2950, 1.3620, 0.8080, 0.5100, 0.2830 ] - [ 2.3070, 1.5270, 1.0510, 0.7660, 0.4650 ] - [ 2.3410, 1.5530, 1.0740, 0.7940, 0.4930 ] - [ 1.8670, 0.9390, 0.4330, 0.0870, -0.1950 ] - [ 2.0640, 1.1020, 0.5070, 0.1540, -0.1360 ] - [ 2.1880, 1.0370, 0.4610, 0.1550, -0.1090 ] - [ 2.1940, 1.4880, 1.0080, 0.6940, 0.4230 ] - [ 2.2520, 1.5410, 1.0570, 0.7460, 0.4760 ] - [ 1.8390, 0.7870, 0.2260, -0.0910, -0.3870 ] - [ 1.2990, -0.5470, -1.4910, -1.8550, -1.7840 ] - [ 1.0300, -0.5090, -1.2950, -1.6240, -1.6210 ] - [ 1.4040, 0.0930, -0.5830, -0.8780, -0.9130 ] - [ 0.8000, -0.4980, -1.1500, -1.4020, -1.4190 ] - [ 2.5820, 1.2130, 0.3540, -0.1130, -0.3780 ] - [ 2.5030, 1.5750, 1.0360, 0.6990, 0.3360 ] - [ 2.4720, 1.4930, 0.9300, 0.5940, 0.2490 ] - [ 2.1670, 1.0000, 0.2880, -0.0590, -0.3920 ] - [ 2.3810, 2.0110, 1.7290, 1.5240, 1.1490 ] - [ 2.4390, 2.0740, 1.7870, 1.5810, 1.2500 ] - [ 2.5280, 2.1420, 1.8570, 1.6510, 1.3410 ] - [ 2.3600, 2.0120, 1.7080, 1.4840, 1.1400 ] - [ 2.4500, 2.0480, 1.7540, 1.5240, 1.2080 ] - [ 2.3630, 1.9610, 1.6740, 1.4340, 1.1070 ] - [ 0.5990, -1.1190, -2.1520, -2.6510, -2.6830 ] - [ 0.9830, -0.6570, -1.5200, -1.9280, -1.9860 ] - [ 0.1070, -1.9500, -3.0480, -3.6450, -3.7150 ] - 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[ 1.6400, 0.6990, 0.2000, -0.0610, -0.2510 ] - [ 1.5280, 0.6310, 0.1500, -0.1020, -0.2620 ] - [ 1.5280, 0.6560, 0.1800, -0.0650, -0.2250 ] - [ 2.2050, 1.1550, 0.5660, 0.2080, -0.0750 ] - [ 2.2270, 1.2010, 0.6060, 0.2560, -0.0370 ] - [ 2.2770, 1.2390, 0.6130, 0.2480, -0.0630 ] - [ 1.8450, 0.8410, 0.2940, -0.0010, -0.2040 ] - [ 1.8210, 0.8170, 0.2750, -0.0170, -0.2170 ] - [ 1.5180, 0.5940, 0.1310, -0.1500, -0.2830 ] - [ 1.9140, 0.9030, 0.3510, 0.0380, -0.1770 ] - [ 1.1420, 0.2930, -0.1530, -0.3500, -0.4240 ] - [ 1.0580, 0.2650, -0.1380, -0.3390, -0.4200 ] - [ 1.6800, 0.6730, 0.1400, -0.1530, -0.2970 ] - [ 1.5940, 0.6180, 0.1000, -0.1520, -0.3060 ] - [ 1.7320, 0.7450, 0.1820, -0.0760, -0.2540 ] - [ 1.6390, 0.6890, 0.1570, -0.0860, -0.2580 ] - [ 1.9210, 0.8760, 0.2810, -0.0150, -0.2190 ] - [ 1.8440, 0.8400, 0.2610, -0.0090, -0.2140 ] - [ 2.1440, 1.3150, 0.7810, 0.4620, 0.1500 ] - [ 1.3810, 0.5760, 0.1620, -0.0620, -0.2020 ] - [ 2.3000, 1.3590, 0.7720, 0.4030, 0.0260 ] - [ 2.2390, 1.3530, 0.8030, 0.4410, 0.0800 ] - [ 2.2330, 1.2230, 0.5910, 0.2090, -0.1490 ] - [ 1.5400, 0.4000, -0.2960, -0.6750, -0.8990 ] - [ 2.2360, 1.2700, 0.6760, 0.3050, -0.0540 ] - [ 1.7280, 0.3790, -0.3400, -0.6950, -0.8540 ] - [ 1.8640, 0.7700, 0.1530, -0.1790, -0.3930 ] - [ 1.8830, 0.7800, 0.1610, -0.1620, -0.3660 ] - [ 1.5310, 0.5600, 0.0300, -0.2610, -0.4290 ] - [ 2.0000, 0.8880, 0.2880, -0.0310, -0.2570 ] - [ 2.1230, 1.0170, 0.3840, 0.0510, -0.1840 ] - [ 2.0760, 0.8590, 0.1910, -0.1320, -0.3850 ] - [ 0.8630, -0.2500, -0.7750, -0.9790, -0.8960 ] - [ 2.2630, 0.9680, 0.2330, -0.1160, -0.3980 ] - [ 1.6450, 0.5480, -0.0170, -0.2930, -0.4360 ] - [ 1.9280, 0.7430, 0.1130, -0.1750, -0.3850 ] - [ 1.6820, 0.5950, -0.0110, -0.2690, -0.4260 ] - [ 1.6370, 0.5940, 0.0530, -0.1940, -0.3460 ] - [ 2.5230, 1.2370, 0.5260, 0.1120, -0.1820 ] - [ 2.4600, 1.2410, 0.5540, 0.1660, -0.1210 ] - [ 2.5530, 1.2560, 0.4940, 0.0970, -0.2230 ] - [ 2.0830, 0.8860, 0.2610, -0.0670, -0.2720 ] - [ 2.0970, 0.8630, 0.2310, -0.1150, -0.3170 ] - [ 1.7790, 0.5880, 0.0090, -0.2960, -0.4340 ] - [ 2.2330, 0.9800, 0.3160, -0.0520, -0.2660 ] - [ 1.4400, 0.3210, -0.2340, -0.4880, -0.5570 ] - [ 1.2630, 0.2790, -0.2140, -0.4640, -0.5440 ] - [ 2.0660, 0.7580, 0.0720, -0.2620, -0.4160 ] - [ 1.9330, 0.6370, -0.0120, -0.3190, -0.4690 ] - [ 2.1060, 0.8140, 0.1250, -0.2060, -0.3760 ] - [ 1.9600, 0.6970, 0.0590, -0.2550, -0.4130 ] - [ 2.3040, 0.9590, 0.2310, -0.1390, -0.3380 ] - [ 2.1600, 0.8650, 0.1800, -0.1610, -0.3530 ] - [ 2.3160, 1.3900, 0.8370, 0.4800, 0.1580 ] - [ 1.4760, 0.6060, 0.1520, -0.0870, -0.2080 ] - [ 1.6990, 0.6780, 0.1410, -0.1270, -0.2450 ] - [ 2.4170, 1.4050, 0.7730, 0.3860, -0.0010 ] - [ 2.3570, 1.4120, 0.8210, 0.4420, 0.0730 ] - [ 2.4520, 1.3260, 0.6260, 0.2040, -0.1750 ] - [ 1.6900, 0.3890, -0.4030, -0.8270, -1.0620 ] - [ 2.3910, 1.3360, 0.6870, 0.2820, -0.0840 ] - [ 2.0590, 0.4540, -0.3990, -0.8200, -0.9880 ] - [ 2.0330, 0.8120, 0.1260, -0.2350, -0.4490 ] - [ 2.0190, 0.8090, 0.1360, -0.2100, -0.4070 ] - [ 1.7560, 0.6480, 0.0490, -0.2780, -0.4500 ] - [ 2.1090, 0.8930, 0.2490, -0.1000, -0.3200 ] - [ 2.3020, 1.0750, 0.3990, 0.0220, -0.2200 ] - [ 2.2800, 0.9130, 0.1500, -0.2150, -0.4790 ] - [ 1.1130, -0.1810, -0.8070, -1.0480, -0.9770 ] - [ 2.4450, 1.0230, 0.1820, -0.2070, -0.4950 ] - [ 1.7620, 0.5580, -0.0550, -0.3620, -0.5000 ] - [ 2.1330, 0.8350, 0.1120, -0.2150, -0.4330 ] - [ 1.8010, 0.6190, -0.0500, -0.3400, -0.4920 ] - [ 1.7250, 0.6120, 0.0150, -0.2520, -0.3950 ] - [ 2.7250, 1.2980, 0.5170, 0.0700, -0.2270 ] - [ 2.5670, 1.2560, 0.5230, 0.1150, -0.1530 ] - [ 2.7620, 1.3150, 0.4660, 0.0290, -0.2880 ] - [ 2.2130, 0.9050, 0.2560, -0.1130, -0.3060 ] - [ 2.2350, 0.8900, 0.2120, -0.1610, -0.3570 ] - [ 1.8910, 0.6140, -0.0380, -0.3590, -0.4860 ] - [ 2.4210, 1.0450, 0.3200, -0.0890, -0.3020 ] - [ 1.6250, 0.3750, -0.2440, -0.5280, -0.6040 ] - [ 1.4120, 0.3280, -0.2240, -0.5020, -0.5730 ] - [ 2.0940, 0.6650, -0.0470, -0.3900, -0.5370 ] - [ 2.2660, 0.8190, 0.0690, -0.3010, -0.4600 ] - [ 2.2500, 0.8480, 0.1000, -0.2490, -0.4180 ] - [ 2.1140, 0.7180, 0.0180, -0.3230, -0.4750 ] - [ 2.4470, 0.9810, 0.1910, -0.1890, -0.3820 ] - [ 2.3040, 0.8880, 0.1340, -0.2310, -0.4090 ] - [ 2.3290, 1.3880, 0.8250, 0.4780, 0.1640 ] - [ 1.5800, 0.6520, 0.1750, -0.0740, -0.2120 ] - [ 1.8760, 0.7450, 0.1620, -0.1300, -0.2590 ] - [ 2.0290, 0.8170, 0.1740, -0.1300, -0.2800 ] - [ 2.5610, 1.4620, 0.7860, 0.3740, -0.0280 ] - [ 2.4850, 1.4620, 0.8220, 0.4300, 0.0470 ] - [ 2.7090, 1.4550, 0.6700, 0.2080, -0.2110 ] - [ 1.8960, 0.3820, -0.5270, -1.0160, -1.2860 ] - [ 2.5620, 1.4180, 0.6950, 0.2640, -0.1250 ] - [ 2.5020, 0.5650, -0.4620, -0.9640, -1.1730 ] - [ 2.2780, 0.8870, 0.1200, -0.2820, -0.5170 ] - [ 2.2290, 0.8700, 0.1270, -0.2550, -0.4660 ] - [ 2.0500, 0.7710, 0.0910, -0.2740, -0.4800 ] - [ 2.2860, 0.9320, 0.2020, -0.1750, -0.4280 ] - [ 2.4630, 1.1450, 0.4000, -0.0020, -0.2620 ] - [ 2.4090, 0.9070, 0.0520, -0.3540, -0.6240 ] - [ 1.4830, -0.0620, -0.8200, -1.1270, -1.0830 ] - [ 2.6960, 1.1030, 0.1440, -0.3290, -0.6270 ] - [ 1.9310, 0.6100, -0.0940, -0.4390, -0.5990 ] - [ 2.3940, 0.9510, 0.1330, -0.2530, -0.4980 ] - [ 1.9860, 0.6660, -0.0860, -0.4360, -0.5930 ] - [ 1.8300, 0.6290, -0.0330, -0.3230, -0.4690 ] - [ 2.9410, 1.3650, 0.5080, 0.0250, -0.2870 ] - [ 2.7230, 1.3080, 0.5170, 0.0740, -0.1980 ] - [ 3.0920, 1.4420, 0.4760, -0.0360, -0.3850 ] - [ 2.3860, 0.9710, 0.2520, -0.1330, -0.3450 ] - [ 2.4590, 0.9690, 0.2030, -0.2000, -0.4220 ] - [ 2.0960, 0.6610, -0.0520, -0.4150, -0.5560 ] - [ 2.6680, 1.1480, 0.3370, -0.1080, -0.3490 ] - [ 1.8220, 0.4290, -0.2620, -0.5930, -0.6800 ] - [ 1.6420, 0.4010, -0.2200, -0.5410, -0.6380 ] - [ 2.4960, 0.8970, 0.0550, -0.3480, -0.5270 ] - [ 2.3580, 0.7510, -0.0920, -0.4690, -0.6380 ] - [ 2.4880, 0.9200, 0.0800, -0.3060, -0.4840 ] - [ 2.3530, 0.7870, -0.0370, -0.4050, -0.5720 ] - [ 2.6800, 1.0410, 0.1590, -0.2520, -0.4510 ] - [ 2.5450, 0.9430, 0.0800, -0.3150, -0.5030 ] - [ 2.3940, 1.4370, 0.8520, 0.5000, 0.1690 ] - [ 1.7300, 0.7280, 0.2170, -0.0670, -0.2130 ] - [ 2.0810, 0.8310, 0.1970, -0.1310, -0.2770 ] - [ 2.1250, 0.8380, 0.1560, -0.1590, -0.2980 ] - [ 2.2630, 0.8620, 0.1200, -0.1980, -0.3290 ] "TPSS": - [ 2.6460, 1.9630, 1.4490, 1.0620, 0.5550 ] - [ 2.4610, 1.8160, 1.3320, 0.9670, 0.4840 ] - [ 2.3850, 1.7980, 1.3530, 1.0140, 0.5520 ] - [ 2.8460, 2.0320, 1.4250, 0.9720, 0.3840 ] - [ 2.7290, 2.1180, 1.6520, 1.2930, 0.7980 ] - [ 3.2240, 2.6790, 2.2500, 1.9030, 1.4040 ] - [ 2.5260, 1.3550, 0.4990, -0.1140, -0.8390 ] - [ 2.6750, 2.0810, 1.6360, 1.3010, 0.8470 ] - [ 2.9610, 2.5890, 2.2790, 2.0190, 1.6180 ] - [ 2.5850, 2.3120, 2.0800, 1.8790, 1.5480 ] - [ 2.7740, 2.0500, 1.5080, 1.0990, 0.5590 ] - [ 2.6210, 1.9740, 1.4850, 1.1150, 0.6140 ] - [ 3.0530, 2.3290, 1.7780, 1.3600, 0.7930 ] - [ 2.8130, 2.0310, 1.4570, 1.0360, 0.5030 ] - [ 2.9480, 2.2100, 1.6540, 1.2320, 0.6690 ] - [ 4.2250, 2.9900, 2.1080, 1.4720, 0.7120 ] - [ 3.3280, 2.2490, 1.4900, 0.9510, 0.3220 ] - [ 3.2070, 2.2640, 1.5880, 1.1120, 0.5200 ] - [ 2.8020, 1.8780, 1.2240, 0.7620, 0.2240 ] - [ 3.0910, 2.1600, 1.4950, 1.0310, 0.4680 ] - [ 2.6850, 1.7770, 1.1410, 0.6960, 0.1880 ] - [ 4.7530, 2.9880, 1.7410, 0.8720, -0.1370 ] - [ 3.4930, 2.0720, 1.0830, 0.4060, -0.3580 ] - [ 3.3070, 1.9070, 0.9440, 0.2960, -0.4210 ] - [ 3.5490, 1.1230, -0.5710, -1.7210, -2.9230 ] - [ 2.8110, 0.4810, -1.1410, -2.2270, -3.3300 ] - [ 2.5530, 0.3030, -1.2360, -2.2500, -3.2370 ] - [ 2.9470, 2.0980, 1.4840, 1.0340, 0.4750 ] - [ 2.5930, 1.8200, 1.2660, 0.8590, 0.3570 ] - [ 3.2060, 2.1750, 1.4400, 0.9220, 0.2840 ] - [ 2.4690, 1.2040, 0.3310, -0.2560, -0.8780 ] - [ 4.6620, 3.2390, 2.2270, 1.5050, 0.6280 ] - [ 3.4380, 2.3500, 1.5800, 1.0320, 0.3840 ] - [ 3.2700, 2.2060, 1.4630, 0.9400, 0.3290 ] - [ 3.1400, 2.2180, 1.5590, 1.0790, 0.4760 ] - [ 8.9710, 6.0390, 4.0870, 2.7400, 1.2090 ] - [ 6.0530, 4.1280, 2.7870, 1.9100, 0.8600 ] - [ 4.2990, 2.9810, 2.0780, 1.4610, 0.7050 ] - [ 5.5310, 3.7250, 2.4910, 1.6650, 0.7020 ] - [ 4.0230, 2.7030, 1.8270, 1.2480, 0.5570 ] - [ 3.8020, 2.5580, 1.7510, 1.2140, 0.5870 ] - [ 5.3620, 3.5430, 2.3410, 1.5200, 0.5880 ] - [ 3.8850, 2.5680, 1.6900, 1.0910, 0.4190 ] - [ 3.6640, 2.3930, 1.5570, 0.9920, 0.3660 ] - [ 3.5580, 2.3210, 1.5290, 0.9650, 0.3340 ] - [ 2.6980, 1.8660, 1.2890, 0.8820, 0.4030 ] - [ 2.3080, 1.2640, 0.5520, 0.0780, -0.4170 ] - [ 2.4020, 0.3020, -1.1430, -2.0990, -3.0410 ] - [ 2.7310, 1.8810, 1.2930, 0.8910, 0.4020 ] - [ 2.4140, 1.4670, 0.8210, 0.3830, -0.0960 ] - [ 2.6250, 0.9330, -0.2140, -0.9630, -1.7110 ] - [ 2.0490, -2.9760, -6.5870, -9.1190, -11.8650 ] - [ 1.8830, -1.5070, -3.8690, -5.4480, -7.0140 ] - [ 2.8020, 1.6610, 0.8800, 0.3560, -0.2080 ] - [ 2.8190, 1.7820, 1.0720, 0.5870, 0.0490 ] - [ 3.0390, 2.1150, 1.4700, 1.0160, 0.4700 ] - [ 2.6370, 1.4850, 0.6970, 0.1650, -0.3990 ] - [ 3.1160, 0.7940, -0.8200, -1.9090, -3.0280 ] - [ 3.2290, -2.2360, -6.2010, -9.0070, -12.1540 ] - [ 3.2270, 1.9590, 1.0880, 0.4950, -0.1520 ] - [ 3.8090, 2.5720, 1.7070, 1.0910, 0.3520 ] - [ 3.2410, 2.2920, 1.6060, 1.1210, 0.5170 ] - [ 4.2040, 3.1130, 2.3170, 1.7260, 0.9850 ] - [ 3.5540, 2.7560, 2.1530, 1.7040, 1.0960 ] - [ 4.0930, 2.8750, 2.0090, 1.3800, 0.6110 ] - [ 3.2210, 2.2590, 1.5860, 1.1160, 0.5420 ] - [ 2.8480, 1.6590, 0.8470, 0.2970, -0.2980 ] - [ 3.4780, 1.1110, -0.5360, -1.6500, -2.8030 ] - 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[ 2.5700, 1.6340, 1.0350, 0.6160, 0.1710 ] - [ 2.5490, 1.5850, 0.9390, 0.5460, 0.1250 ] - [ 2.5010, 1.5290, 0.8930, 0.4900, 0.0990 ] - [ 2.5370, 1.5470, 0.8990, 0.5080, 0.1060 ] - [ 2.4710, 1.5150, 0.9010, 0.5180, 0.1220 ] - [ 2.5280, 1.5340, 0.8910, 0.5030, 0.1040 ] - [ 2.4370, 1.4860, 0.8800, 0.5070, 0.1200 ] - [ 2.3490, 1.5180, 0.9730, 0.6120, 0.1850 ] - [ 2.6100, 1.7460, 1.1370, 0.7170, 0.2370 ] - [ 2.5140, 1.6880, 1.1090, 0.7060, 0.2500 ] - [ 2.7140, 1.7990, 1.1690, 0.7230, 0.2190 ] - [ 2.6650, 1.6860, 1.0220, 0.5750, 0.0640 ] - [ 2.6980, 1.8100, 1.1900, 0.7560, 0.2590 ] - [ 3.2630, 2.0250, 1.2050, 0.6960, 0.1440 ] - [ 2.9460, 1.8340, 1.1030, 0.6450, 0.1450 ] - [ 2.8770, 1.7690, 1.0450, 0.5950, 0.1200 ] - [ 2.6910, 1.6760, 1.0150, 0.5700, 0.1210 ] - [ 2.6450, 1.5740, 0.9110, 0.4910, 0.0820 ] - [ 2.6510, 1.5520, 0.8670, 0.4730, 0.0530 ] - [ 2.7840, 1.6710, 0.9740, 0.5290, 0.0930 ] - [ 3.1440, 1.8810, 1.0700, 0.5460, 0.0430 ] - [ 2.9150, 1.7350, 1.0100, 0.5510, 0.0950 ] - [ 2.7220, 1.5820, 0.8870, 0.4480, 0.0470 ] - [ 2.8370, 1.6830, 0.9510, 0.4940, 0.0690 ] - [ 2.7170, 1.6090, 0.9040, 0.4710, 0.0590 ] - [ 2.6210, 1.5480, 0.8680, 0.4530, 0.0580 ] - [ 2.8110, 1.6590, 0.9440, 0.4980, 0.0730 ] - [ 2.7830, 1.6360, 0.9320, 0.4900, 0.0710 ] - [ 2.8510, 1.6870, 0.9590, 0.5160, 0.0760 ] - [ 2.7630, 1.6050, 0.8950, 0.4600, 0.0430 ] - [ 2.7690, 1.6160, 0.8980, 0.4710, 0.0460 ] - [ 2.7600, 1.6180, 0.9350, 0.4840, 0.0700 ] - [ 2.8160, 1.6490, 0.9130, 0.4830, 0.0470 ] - [ 2.9620, 1.7260, 0.9620, 0.4940, 0.0380 ] - [ 2.8960, 1.7370, 1.0080, 0.5360, 0.0640 ] - [ 2.9570, 1.6870, 0.9380, 0.4620, 0.0370 ] - [ 2.8480, 1.6520, 0.9110, 0.4680, 0.0340 ] - [ 2.9000, 1.6650, 0.9080, 0.4650, 0.0340 ] - [ 2.7960, 1.6210, 0.8860, 0.4680, 0.0480 ] - [ 2.9430, 1.6730, 0.9240, 0.4590, 0.0380 ] - [ 2.8280, 1.6360, 0.8940, 0.4650, 0.0520 ] - [ 2.4500, 1.5130, 0.9070, 0.5230, 0.1200 ] - [ 2.6300, 1.5460, 0.8400, 0.4310, 0.0430 ] - [ 2.7770, 1.8120, 1.1700, 0.7350, 0.2410 ] - [ 2.5550, 1.6660, 1.0730, 0.6730, 0.2120 ] - [ 2.9760, 1.9100, 1.1960, 0.7280, 0.1980 ] - [ 2.5710, 1.3450, 0.5820, 0.1190, -0.3090 ] - [ 2.9140, 1.9050, 1.2310, 0.7800, 0.2600 ] - [ 4.4200, 2.7400, 1.6550, 0.9750, 0.2600 ] - [ 3.4750, 2.1420, 1.2890, 0.7540, 0.1960 ] - [ 3.3220, 2.0200, 1.1940, 0.6840, 0.1590 ] - [ 3.1390, 1.9500, 1.1610, 0.6650, 0.1560 ] - [ 2.8460, 1.6540, 0.9240, 0.4730, 0.0540 ] - [ 2.8960, 1.6620, 0.9390, 0.4750, 0.0640 ] - [ 3.3000, 1.9450, 1.1140, 0.5910, 0.0950 ] - [ 3.9700, 2.3640, 1.3530, 0.7190, 0.0870 ] - [ 3.4550, 2.0240, 1.1610, 0.6150, 0.1000 ] - [ 3.0060, 1.7090, 0.9290, 0.4550, 0.0190 ] - [ 3.3690, 1.9770, 1.1240, 0.6110, 0.1030 ] - [ 3.0400, 1.7500, 0.9640, 0.4980, 0.0420 ] - [ 2.7740, 1.5780, 0.8640, 0.4390, 0.0330 ] - [ 3.2880, 1.9350, 1.0970, 0.6030, 0.1100 ] - [ 3.1220, 1.8260, 1.0280, 0.5620, 0.0990 ] - [ 3.3580, 1.9640, 1.1130, 0.6020, 0.1080 ] - [ 3.0920, 1.7940, 1.0090, 0.5400, 0.0880 ] - [ 3.1760, 1.8450, 1.0410, 0.5570, 0.0950 ] - [ 3.1120, 1.8200, 1.0350, 0.5490, 0.0850 ] - [ 3.2880, 1.9140, 1.0880, 0.5880, 0.1100 ] - [ 3.4690, 2.0190, 1.1490, 0.5900, 0.0760 ] - [ 3.2810, 1.9750, 1.1540, 0.6100, 0.1000 ] - [ 3.5570, 2.0490, 1.1420, 0.5950, 0.0820 ] - [ 3.4770, 2.0120, 1.1250, 0.5960, 0.0860 ] - [ 3.4730, 1.9850, 1.0990, 0.5750, 0.0810 ] - [ 3.3750, 1.9380, 1.0820, 0.5670, 0.0830 ] - [ 3.5100, 2.0000, 1.1040, 0.5760, 0.0820 ] - [ 3.3950, 1.9450, 1.0790, 0.5700, 0.0900 ] - [ 2.4590, 1.4830, 0.8870, 0.4890, 0.1120 ] - [ 2.6320, 1.4760, 0.8120, 0.4080, 0.0390 ] - [ 2.8710, 1.6350, 0.8960, 0.4490, 0.0520 ] - [ 2.8500, 1.8410, 1.1760, 0.7290, 0.2400 ] - [ 2.6040, 1.6820, 1.0760, 0.6680, 0.2170 ] - [ 3.1350, 1.9780, 1.2210, 0.7320, 0.1930 ] - [ 2.6620, 1.2670, 0.4210, -0.0710, -0.4730 ] - [ 3.0290, 1.9570, 1.2500, 0.7810, 0.2610 ] - [ 4.9100, 3.0210, 1.8190, 1.0760, 0.2930 ] - [ 3.6830, 2.2500, 1.3510, 0.7890, 0.2080 ] - [ 3.4660, 2.0860, 1.2290, 0.7050, 0.1660 ] - [ 3.3440, 2.0560, 1.2260, 0.7160, 0.1660 ] - [ 2.9400, 1.6810, 0.9170, 0.4620, 0.0330 ] - [ 3.0290, 1.7360, 0.9650, 0.4870, 0.0520 ] - [ 3.5790, 2.0870, 1.1760, 0.6160, 0.0870 ] - [ 4.2940, 2.5450, 1.4520, 0.7820, 0.1040 ] - [ 3.7070, 2.1520, 1.2140, 0.6310, 0.0900 ] - [ 3.1350, 1.7650, 0.9470, 0.4510, 0.0030 ] - [ 3.6390, 2.1330, 1.2130, 0.6570, 0.1160 ] - [ 3.1950, 1.8190, 0.9920, 0.5000, 0.0330 ] - [ 2.8450, 1.6010, 0.8630, 0.4230, 0.0160 ] - [ 3.4630, 2.0160, 1.1390, 0.6280, 0.1230 ] - [ 3.1960, 1.8450, 1.0370, 0.5630, 0.1060 ] - [ 3.5920, 2.0750, 1.1680, 0.6280, 0.1150 ] - [ 3.1750, 1.8260, 1.0270, 0.5520, 0.0930 ] - [ 3.2950, 1.8950, 1.0660, 0.5720, 0.0970 ] - [ 3.2120, 1.8560, 1.0450, 0.5570, 0.0780 ] - [ 3.4540, 2.0000, 1.1350, 0.6180, 0.1200 ] - [ 3.6440, 2.1210, 1.1990, 0.6170, 0.0720 ] - [ 3.4060, 2.0430, 1.1760, 0.6390, 0.0870 ] - [ 3.6790, 2.1120, 1.1750, 0.6270, 0.0890 ] - [ 3.7630, 2.1560, 1.1950, 0.6320, 0.0880 ] - [ 3.6220, 2.0590, 1.1320, 0.5980, 0.0900 ] - [ 3.5560, 2.0270, 1.1220, 0.5920, 0.0900 ] - [ 3.6400, 2.0510, 1.1220, 0.5910, 0.0930 ] - [ 3.5610, 2.0190, 1.1110, 0.5890, 0.1010 ] - [ 2.3760, 1.4360, 0.8350, 0.4570, 0.0920 ] - [ 2.6630, 1.4970, 0.8220, 0.4050, 0.0250 ] - [ 2.9990, 1.6990, 0.9300, 0.4770, 0.0570 ] - [ 3.1260, 1.7670, 0.9600, 0.5070, 0.0700 ] - [ 2.9810, 1.9010, 1.2010, 0.7420, 0.2430 ] - [ 2.6930, 1.7090, 1.0710, 0.6560, 0.2020 ] - [ 3.3950, 2.1110, 1.2820, 0.7520, 0.1870 ] - [ 2.8860, 1.2490, 0.2650, -0.2910, -0.7110 ] - [ 3.2060, 2.0440, 1.2840, 0.7940, 0.2570 ] - [ 5.5730, 3.3980, 2.0440, 1.2060, 0.3460 ] - [ 3.9950, 2.4250, 1.4510, 0.8430, 0.2270 ] - [ 3.7040, 2.2160, 1.3010, 0.7410, 0.1790 ] - [ 3.6320, 2.2230, 1.3300, 0.7760, 0.1930 ] - [ 3.1170, 1.7360, 0.9140, 0.4340, -0.0020 ] - [ 3.1860, 1.8100, 0.9950, 0.4960, 0.0450 ] - [ 3.7990, 2.1700, 1.1830, 0.5960, 0.0460 ] - [ 4.7850, 2.8110, 1.6020, 0.8610, 0.1180 ] - [ 4.0780, 2.3400, 1.2900, 0.6590, 0.0700 ] - [ 3.3500, 1.8740, 0.9780, 0.4610, -0.0220 ] - [ 4.0290, 2.3710, 1.3490, 0.7440, 0.1420 ] - [ 3.4380, 1.9400, 1.0340, 0.5090, 0.0090 ] - [ 2.9370, 1.6250, 0.8450, 0.4000, -0.0150 ] - [ 3.6860, 2.1170, 1.1860, 0.6420, 0.1240 ] - [ 3.3480, 1.9070, 1.0650, 0.5710, 0.1070 ] - [ 3.9800, 2.2650, 1.2530, 0.6580, 0.1100 ] - [ 3.3380, 1.9060, 1.0690, 0.5740, 0.1030 ] - [ 3.5120, 2.0010, 1.1200, 0.5970, 0.1050 ] - [ 3.3840, 1.9310, 1.0850, 0.5770, 0.0900 ] - [ 3.7230, 2.1470, 1.2190, 0.6650, 0.1390 ] - [ 3.8810, 2.2450, 1.2580, 0.6480, 0.0730 ] - [ 3.6310, 2.1440, 1.2380, 0.6590, 0.0910 ] - [ 4.0760, 2.3190, 1.2870, 0.6780, 0.1010 ] - [ 4.0230, 2.2880, 1.2670, 0.6670, 0.0990 ] - [ 3.9150, 2.2060, 1.2080, 0.6340, 0.1000 ] - [ 3.8630, 2.1680, 1.1870, 0.6180, 0.0910 ] - [ 3.9010, 2.1730, 1.1740, 0.6130, 0.0990 ] - [ 3.8360, 2.1400, 1.1590, 0.6040, 0.0980 ] - [ 2.4160, 1.4460, 0.8420, 0.4610, 0.0900 ] - [ 2.7760, 1.5550, 0.8560, 0.4150, 0.0320 ] - [ 3.1990, 1.8050, 0.9910, 0.5070, 0.0650 ] - [ 3.1970, 1.7910, 0.9690, 0.5070, 0.0770 ] - [ 3.2990, 1.8270, 0.9760, 0.5130, 0.0810 ] "TPSS-D3(BJ)": - [ 2.0880, 1.4410, 0.9630, 0.6110, 0.1690 ] - [ 2.0930, 1.4660, 1.0010, 0.6540, 0.2070 ] - [ 2.1680, 1.5870, 1.1490, 0.8180, 0.3720 ] - [ 2.1480, 1.3720, 0.8020, 0.3850, -0.1340 ] - [ 2.3240, 1.7330, 1.2860, 0.9470, 0.4900 ] - [ 2.5750, 2.0730, 1.6850, 1.3780, 0.9530 ] - [ 2.0290, 0.8720, 0.0310, -0.5680, -1.2620 ] - [ 2.4240, 1.8360, 1.3980, 1.0690, 0.6290 ] - [ 2.6060, 2.2580, 1.9720, 1.7350, 1.3780 ] - [ 2.4580, 2.2000, 1.9830, 1.7950, 1.4860 ] - [ 2.1180, 1.4360, 0.9340, 0.5640, 0.0970 ] - [ 2.1990, 1.5740, 1.1070, 0.7580, 0.2990 ] - [ 2.3020, 1.6230, 1.1150, 0.7380, 0.2490 ] - [ 2.2810, 1.5190, 0.9650, 0.5650, 0.0730 ] - [ 2.1980, 1.5080, 0.9960, 0.6190, 0.1380 ] - [ 2.1870, 1.1220, 0.4040, -0.0740, -0.5470 ] - [ 2.0360, 1.0400, 0.3640, -0.0910, -0.5550 ] - [ 2.1180, 1.2740, 0.6930, 0.3070, -0.1200 ] - [ 2.0550, 1.1780, 0.5710, 0.1580, -0.2810 ] - [ 2.1310, 1.2820, 0.6960, 0.3080, -0.1130 ] - [ 2.0440, 1.1710, 0.5740, 0.1670, -0.2600 ] - [ 2.0950, 0.5010, -0.5790, -1.2840, -1.9790 ] - [ 1.9960, 0.6720, -0.2210, -0.8040, -1.3860 ] - [ 2.0160, 0.6940, -0.1910, -0.7620, -1.3280 ] - [ 1.7760, -0.6090, -2.2510, -3.3420, -4.4140 ] - [ 1.7850, -0.5250, -2.1220, -3.1790, -4.2180 ] - [ 1.7010, -0.5330, -2.0530, -3.0450, -3.9830 ] - [ 2.0600, 1.2730, 0.7210, 0.3310, -0.1150 ] - [ 2.0270, 1.2790, 0.7510, 0.3730, -0.0700 ] - [ 2.0860, 1.1150, 0.4400, -0.0180, -0.5390 ] - [ 1.7420, 0.4930, -0.3630, -0.9320, -1.5130 ] - [ 2.2220, 0.9950, 0.1710, -0.3720, -0.9210 ] - [ 2.0910, 1.1170, 0.4550, 0.0100, -0.4480 ] - [ 2.1010, 1.1320, 0.4800, 0.0430, -0.4060 ] - [ 2.0850, 1.2350, 0.6470, 0.2360, -0.2370 ] - [ 2.2130, -0.1020, -1.4360, -2.1850, -2.6110 ] - [ 2.2600, 0.7240, -0.2350, -0.7450, -1.1400 ] - [ 2.0980, 1.0210, 0.3540, -0.0380, -0.3940 ] - [ 2.0960, 0.6110, -0.3010, -0.8130, -1.1960 ] - [ 2.1130, 0.9920, 0.3140, -0.0720, -0.4170 ] - [ 2.1770, 1.0980, 0.4600, 0.0860, -0.2420 ] - [ 2.2500, 0.7030, -0.2250, -0.7770, -1.2030 ] - [ 2.1510, 0.9960, 0.2810, -0.1550, -0.5280 ] - [ 2.1630, 1.0210, 0.3200, -0.1110, -0.4790 ] - [ 2.2100, 1.0680, 0.3750, -0.0860, -0.5120 ] - [ 2.0880, 1.3120, 0.7880, 0.4320, 0.0460 ] - [ 1.8370, 0.8170, 0.1300, -0.3190, -0.7610 ] - [ 1.4130, -0.6390, -2.0350, -2.9420, -3.7880 ] - [ 2.1720, 1.3710, 0.8300, 0.4730, 0.0660 ] - [ 2.0090, 1.0870, 0.4650, 0.0520, -0.3800 ] - [ 1.7740, 0.1290, -0.9700, -1.6730, -2.3310 ] - [ 1.3930, -3.6220, -7.2240, -9.7460, -12.4690 ] - [ 1.3090, -2.0830, -4.4360, -6.0030, -7.5380 ] - [ 1.9830, 0.9050, 0.1840, -0.2810, -0.7370 ] - [ 2.1060, 1.1260, 0.4700, 0.0380, -0.4050 ] - [ 2.1010, 1.2620, 0.6980, 0.3210, -0.0860 ] - [ 1.9160, 0.8020, 0.0530, -0.4380, -0.9220 ] - [ 1.5910, -0.6550, -2.1920, -3.2050, -4.1740 ] - [ 2.1890, -3.2580, -7.2020, -9.9880, -13.0910 ] - [ 1.9720, 0.8010, 0.0220, -0.4820, -0.9640 ] - [ 2.2820, 1.1540, 0.3970, -0.1120, -0.6510 ] - [ 2.3400, 1.4410, 0.8090, 0.3790, -0.1140 ] - [ 2.5520, 1.5780, 0.8990, 0.4220, -0.1050 ] - [ 2.5330, 1.7920, 1.2490, 0.8610, 0.3750 ] - [ 2.3820, 1.2950, 0.5570, 0.0500, -0.4910 ] - [ 2.1380, 1.2760, 0.6970, 0.3150, -0.1010 ] - [ 2.0060, 0.8680, 0.1080, -0.3910, -0.8870 ] - [ 1.6920, -0.5790, -2.1300, -3.1490, -4.1190 ] - [ 2.4370, -2.8790, -6.7690, -9.5530, -12.6090 ] - [ 2.0510, 0.8400, 0.0360, -0.4830, -0.9830 ] - [ 2.3650, 1.3960, 0.8070, 0.4770, 0.1620 ] - [ 2.2580, 1.5420, 1.0830, 0.7690, 0.4550 ] - 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[ 2.2340, 1.8230, 1.5380, 1.3260, 1.0420 ] - [ 2.2410, 1.8130, 1.5200, 1.2790, 0.9630 ] - [ 2.0520, 0.0790, -1.1040, -1.7560, -2.2170 ] - [ 2.1930, 0.3700, -0.7060, -1.3100, -1.7590 ] - [ 2.0350, -0.2790, -1.7160, -2.5110, -3.0700 ] - [ 2.2220, 1.8480, 1.5770, 1.3580, 1.0620 ] - [ 2.2500, 1.8440, 1.5550, 1.3570, 1.0840 ] - [ 2.2430, 1.8010, 1.5040, 1.2830, 0.9780 ] - [ 2.3150, -0.2430, -1.8140, -2.7140, -3.3090 ] - [ 2.2150, 1.7960, 1.5050, 1.3010, 1.0080 ] - [ 2.3100, 1.4500, 0.8710, 0.4690, 0.0300 ] - [ 2.1130, 1.1240, 0.4480, 0.0010, -0.4830 ] - [ 1.9900, 0.1170, -1.1460, -1.9720, -2.7930 ] - [ 2.2650, 1.3850, 0.7840, 0.3700, -0.0680 ] - [ 2.1900, 1.2120, 0.5500, 0.1120, -0.3710 ] - [ 2.0510, 0.4770, -0.5730, -1.2520, -1.9000 ] - [ 1.4780, -2.0820, -4.5310, -6.1610, -7.7810 ] - [ 1.7030, -1.3550, -3.4290, -4.7780, -6.0330 ] - [ 2.2150, 1.1530, 0.4310, -0.0430, -0.5450 ] - [ 2.2740, 1.1990, 0.4740, 0.0000, -0.5080 ] - [ 2.2620, 1.4000, 0.8170, 0.4160, -0.0200 ] - [ 2.1000, 1.0650, 0.3620, -0.1020, -0.5830 ] - 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[ 2.4650, 1.3880, 0.6960, 0.2780, -0.1430 ] - [ 2.4660, 1.3840, 0.6900, 0.2720, -0.1380 ] - [ 2.3190, 1.3220, 0.6810, 0.2590, -0.1420 ] - [ 2.3700, 1.3220, 0.6840, 0.2880, -0.0750 ] - [ 2.3980, 1.3190, 0.6520, 0.2780, -0.1040 ] - [ 2.3810, 1.3040, 0.6450, 0.2370, -0.1320 ] - [ 2.4980, 1.2710, 0.5000, 0.0190, -0.3920 ] - [ 2.4550, 1.3200, 0.6370, 0.2190, -0.1620 ] - [ 2.4300, 1.3140, 0.6420, 0.2250, -0.1340 ] - [ 2.4100, 1.2950, 0.6000, 0.1800, -0.1790 ] - [ 2.4000, 1.3180, 0.6400, 0.2310, -0.1330 ] - [ 2.4030, 1.3450, 0.6810, 0.2820, -0.0820 ] - [ 2.4110, 1.2920, 0.6120, 0.2020, -0.1540 ] - [ 2.4450, 1.3260, 0.6510, 0.2380, -0.1220 ] - [ 2.3960, 1.2800, 0.5980, 0.2000, -0.1600 ] - [ 2.4300, 1.2930, 0.6060, 0.1950, -0.1710 ] - [ 2.4000, 1.2740, 0.5830, 0.1840, -0.1830 ] - [ 2.3960, 1.2750, 0.6150, 0.1890, -0.1730 ] - [ 2.4030, 1.2690, 0.5670, 0.1710, -0.2010 ] - [ 2.5880, 1.3700, 0.6270, 0.1810, -0.2270 ] - [ 2.5180, 1.3780, 0.6700, 0.2210, -0.2030 ] - [ 2.5040, 1.2650, 0.5480, 0.1070, -0.2480 ] - [ 2.3940, 1.2300, 0.5240, 0.1170, -0.2450 ] - [ 2.4370, 1.2340, 0.5120, 0.1060, -0.2520 ] - [ 2.3330, 1.1930, 0.4940, 0.1150, -0.2290 ] - [ 2.4470, 1.2140, 0.5040, 0.0800, -0.2580 ] - [ 2.3360, 1.1840, 0.4830, 0.0960, -0.2310 ] - [ 2.3840, 1.4490, 0.8440, 0.4620, 0.0650 ] - [ 2.5200, 1.4390, 0.7370, 0.3330, -0.0440 ] - [ 2.2070, 1.2850, 0.6840, 0.2920, -0.1220 ] - [ 2.1940, 1.3220, 0.7480, 0.3680, -0.0500 ] - [ 2.2820, 1.2580, 0.5860, 0.1610, -0.2830 ] - [ 2.1210, 0.9050, 0.1550, -0.2940, -0.6880 ] - [ 2.2400, 1.2830, 0.6590, 0.2570, -0.1700 ] - [ 2.3480, 0.8580, -0.0320, -0.5210, -0.8780 ] - [ 2.3090, 1.0860, 0.3470, -0.0740, -0.4200 ] - [ 2.3230, 1.1050, 0.3690, -0.0490, -0.3930 ] - [ 2.2280, 1.0990, 0.3770, -0.0480, -0.4090 ] - [ 2.1860, 1.0620, 0.4010, 0.0160, -0.2820 ] - [ 2.2900, 1.1120, 0.4440, 0.0330, -0.2740 ] - [ 2.2970, 1.0470, 0.3200, -0.1030, -0.4200 ] - [ 2.4200, 0.9270, 0.0370, -0.4690, -0.8440 ] - [ 2.2970, 0.9890, 0.2450, -0.1880, -0.5020 ] - [ 2.2970, 1.0680, 0.3530, -0.0580, -0.3820 ] - [ 2.3270, 1.0450, 0.2960, -0.1180, -0.4510 ] - [ 2.2720, 1.0560, 0.3430, -0.0530, -0.3810 ] - [ 2.2590, 1.1080, 0.4390, 0.0590, -0.2620 ] - [ 2.2990, 1.0420, 0.3010, -0.0960, -0.4080 ] - [ 2.3060, 1.0880, 0.3690, -0.0160, -0.3280 ] - [ 2.2310, 0.9680, 0.2430, -0.1510, -0.4370 ] - [ 2.2900, 1.0520, 0.3300, -0.0710, -0.3860 ] - [ 2.2770, 1.0210, 0.2940, -0.1120, -0.4200 ] - [ 2.2160, 0.9850, 0.2660, -0.1520, -0.4730 ] - [ 2.2790, 0.9990, 0.2660, -0.1430, -0.4470 ] - [ 2.5630, 1.1710, 0.3630, -0.1290, -0.5050 ] - [ 2.3710, 1.1250, 0.3690, -0.1070, -0.4770 ] - [ 2.4500, 1.0310, 0.2180, -0.2320, -0.5550 ] - [ 2.3550, 0.9820, 0.1920, -0.2380, -0.5520 ] - [ 2.3500, 0.9530, 0.1650, -0.2610, -0.5600 ] - [ 2.2430, 0.9010, 0.1460, -0.2670, -0.5510 ] - [ 2.3240, 0.9120, 0.1200, -0.3000, -0.5850 ] - [ 2.2120, 0.8660, 0.1090, -0.2890, -0.5560 ] - [ 2.3010, 1.3310, 0.7430, 0.3540, -0.0020 ] - [ 2.3840, 1.2390, 0.5890, 0.2010, -0.1320 ] - [ 2.2930, 1.0930, 0.3960, -0.0040, -0.3030 ] - [ 2.1490, 1.1920, 0.5800, 0.1850, -0.2030 ] - [ 2.1620, 1.2610, 0.6790, 0.2970, -0.0980 ] - [ 2.2810, 1.1760, 0.4740, 0.0380, -0.3930 ] - [ 2.1170, 0.7350, -0.0960, -0.5700, -0.9300 ] - [ 2.1970, 1.1900, 0.5470, 0.1410, -0.2630 ] - [ 2.3180, 0.6570, -0.3050, -0.8090, -1.1430 ] - [ 2.2520, 0.9540, 0.1960, -0.2250, -0.5440 ] - [ 2.2500, 0.9730, 0.2270, -0.1830, -0.5020 ] - [ 2.2330, 1.0200, 0.2740, -0.1470, -0.5130 ] - [ 2.1220, 0.9480, 0.2690, -0.1030, -0.3820 ] - [ 2.2860, 1.0600, 0.3570, -0.0540, -0.3600 ] - [ 2.3120, 0.9500, 0.1680, -0.2660, -0.5690 ] - [ 2.4130, 0.8030, -0.1400, -0.6520, -1.0120 ] - [ 2.2410, 0.8370, 0.0480, -0.3930, -0.6790 ] - [ 2.2510, 0.9670, 0.2310, -0.1870, -0.4920 ] - [ 2.3310, 0.9630, 0.1750, -0.2570, -0.5760 ] - [ 2.2360, 0.9530, 0.2170, -0.1870, -0.4930 ] - [ 2.2160, 1.0260, 0.3440, -0.0400, -0.3410 ] - [ 2.2600, 0.9210, 0.1580, -0.2360, -0.5220 ] - [ 2.2110, 0.9520, 0.2380, -0.1390, -0.4150 ] - [ 2.1760, 0.8230, 0.0710, -0.3230, -0.5780 ] - [ 2.2120, 0.9350, 0.2120, -0.1830, -0.4780 ] - [ 2.2020, 0.8930, 0.1570, -0.2420, -0.5330 ] - [ 2.1380, 0.8470, 0.1130, -0.2930, -0.6010 ] - [ 2.2160, 0.8780, 0.1280, -0.2770, -0.5640 ] - [ 2.5420, 1.0900, 0.2460, -0.2540, -0.6280 ] - [ 2.3000, 1.0120, 0.2260, -0.2250, -0.6030 ] - [ 2.3050, 0.8490, 0.0290, -0.3980, -0.6970 ] - [ 2.4160, 0.9160, 0.0710, -0.3750, -0.6850 ] - [ 2.2660, 0.8130, 0.0020, -0.4120, -0.6870 ] - [ 2.1780, 0.7640, -0.0220, -0.4290, -0.6910 ] - [ 2.2190, 0.7470, -0.0610, -0.4670, -0.7170 ] - [ 2.1350, 0.7130, -0.0680, -0.4600, -0.6950 ] - [ 2.1850, 1.2540, 0.6650, 0.2990, -0.0380 ] - [ 2.3680, 1.2170, 0.5600, 0.1620, -0.1720 ] - [ 2.3130, 1.0560, 0.3360, -0.0610, -0.3630 ] - [ 2.3200, 1.0090, 0.2590, -0.1300, -0.4290 ] - [ 2.0900, 1.0800, 0.4490, 0.0600, -0.3040 ] - [ 2.1300, 1.1760, 0.5710, 0.1920, -0.1860 ] - [ 2.3100, 1.0980, 0.3410, -0.1170, -0.5370 ] - [ 2.1940, 0.5760, -0.3860, -0.9180, -1.2810 ] - [ 2.1490, 1.0730, 0.3990, -0.0090, -0.3910 ] - [ 2.2110, 0.3310, -0.7100, -1.2330, -1.5020 ] - [ 2.1780, 0.7860, -0.0030, -0.4270, -0.7050 ] - [ 2.1660, 0.8130, 0.0440, -0.3680, -0.6460 ] - [ 2.2270, 0.9210, 0.1410, -0.2930, -0.6350 ] - [ 2.0620, 0.7910, 0.0800, -0.2930, -0.5340 ] - [ 2.2430, 0.9540, 0.2290, -0.1820, -0.4660 ] - [ 2.1460, 0.6870, -0.1300, -0.5530, -0.8050 ] - [ 2.4180, 0.6290, -0.3810, -0.9130, -1.2420 ] - [ 2.1450, 0.6020, -0.2530, -0.6970, -0.9470 ] - [ 2.2030, 0.8400, 0.0540, -0.3590, -0.6530 ] - [ 2.3330, 0.8560, 0.0090, -0.4320, -0.7420 ] - [ 2.1940, 0.8180, 0.0320, -0.3780, -0.6660 ] - [ 2.1360, 0.8960, 0.1890, -0.1830, -0.4600 ] - [ 2.1550, 0.7210, -0.0640, -0.4590, -0.6960 ] - [ 2.1090, 0.7850, 0.0630, -0.3110, -0.5450 ] - [ 2.1250, 0.6260, -0.1830, -0.5890, -0.8000 ] - [ 2.1360, 0.7950, 0.0550, -0.3380, -0.6030 ] - [ 2.1280, 0.7350, -0.0270, -0.4290, -0.6860 ] - [ 2.0260, 0.6580, -0.0910, -0.4930, -0.7620 ] - [ 2.1460, 0.7230, -0.0560, -0.4650, -0.7180 ] - [ 2.4900, 0.9480, 0.0650, -0.4350, -0.7860 ] - [ 2.2340, 0.8480, 0.0510, -0.4150, -0.7550 ] - [ 2.3760, 0.7600, -0.1230, -0.5790, -0.8580 ] - [ 2.2710, 0.6780, -0.1920, -0.6370, -0.8990 ] - [ 2.2110, 0.6430, -0.2060, -0.6280, -0.8650 ] - [ 2.1140, 0.5650, -0.2630, -0.6770, -0.8990 ] - [ 2.1260, 0.5440, -0.3010, -0.7060, -0.9110 ] - [ 2.0380, 0.4940, -0.3280, -0.7220, -0.9120 ] - [ 2.1770, 1.2220, 0.6340, 0.2720, -0.0590 ] - [ 2.4090, 1.2090, 0.5350, 0.1210, -0.2010 ] - [ 2.3520, 1.0140, 0.2640, -0.1500, -0.4420 ] - [ 2.2110, 0.8680, 0.1170, -0.2650, -0.5220 ] - [ 2.0990, 0.7020, -0.0610, -0.4260, -0.6460 ] "TPSS-D3(OP)": - [ 2.1600, 1.4910, 0.9980, 0.6380, 0.1890 ] - [ 2.1560, 1.5060, 1.0210, 0.6610, 0.2030 ] - [ 2.2210, 1.6190, 1.1610, 0.8140, 0.3530 ] - [ 2.3010, 1.4920, 0.8900, 0.4460, -0.1080 ] - [ 2.3980, 1.7790, 1.3080, 0.9510, 0.4770 ] - [ 2.6460, 2.1140, 1.7060, 1.3880, 0.9590 ] - [ 2.2110, 1.0430, 0.1880, -0.4250, -1.1570 ] - [ 2.5250, 1.9200, 1.4620, 1.1140, 0.6400 ] - [ 2.6060, 2.2510, 1.9640, 1.7280, 1.3660 ] - [ 2.4270, 2.1700, 1.9590, 1.7780, 1.4810 ] - [ 2.1870, 1.4850, 0.9660, 0.5860, 0.1120 ] - [ 2.2370, 1.5960, 1.1140, 0.7540, 0.2860 ] - [ 2.3970, 1.6930, 1.1630, 0.7670, 0.2580 ] - [ 2.3640, 1.5950, 1.0300, 0.6170, 0.0960 ] - [ 2.2400, 1.5360, 1.0140, 0.6280, 0.1410 ] - [ 2.3310, 1.2130, 0.4540, -0.0530, -0.5460 ] - [ 2.0370, 1.0040, 0.2980, -0.1780, -0.6550 ] - [ 2.1530, 1.2700, 0.6630, 0.2650, -0.1540 ] - [ 2.0530, 1.1370, 0.5010, 0.0700, -0.3770 ] - [ 2.2360, 1.3360, 0.7090, 0.2910, -0.1470 ] - [ 2.1160, 1.2010, 0.5650, 0.1270, -0.3380 ] - [ 2.3860, 0.7220, -0.4160, -1.1700, -1.9370 ] - [ 2.1950, 0.8070, -0.1420, -0.7700, -1.4110 ] - [ 2.3000, 0.9070, -0.0380, -0.6590, -1.3040 ] - [ 2.0620, -0.3710, -2.0600, -3.1930, -4.3360 ] - [ 2.1140, -0.2460, -1.8910, -2.9920, -4.1100 ] - [ 2.0940, -0.1900, -1.7590, -2.7980, -3.8180 ] - [ 2.1650, 1.3370, 0.7410, 0.3060, -0.1990 ] - [ 2.0970, 1.3190, 0.7570, 0.3410, -0.1720 ] - [ 2.2700, 1.2500, 0.5380, 0.0480, -0.5360 ] - [ 2.0370, 0.7370, -0.1650, -0.7720, -1.4080 ] - [ 2.3550, 1.0950, 0.2370, -0.3350, -0.9210 ] - [ 2.1600, 1.1470, 0.4520, -0.0160, -0.4960 ] - [ 2.2370, 1.2260, 0.5350, 0.0620, -0.4350 ] - [ 2.1730, 1.3040, 0.6920, 0.2490, -0.2950 ] - [ 2.2090, -0.2050, -1.5230, -2.1910, -2.4220 ] - [ 2.1670, 0.5920, -0.3330, -0.7740, -1.0390 ] - [ 1.9050, 0.8490, 0.2350, -0.0940, -0.3530 ] - [ 2.1300, 0.5580, -0.3710, -0.8500, -1.1260 ] - [ 2.0170, 0.8650, 0.2090, -0.1300, -0.3850 ] - [ 2.1400, 1.0010, 0.3690, 0.0350, -0.2130 ] - [ 2.1170, 0.4560, -0.5000, -1.0080, -1.2670 ] - [ 1.9130, 0.7140, 0.0280, -0.3410, -0.5760 ] - [ 2.0500, 0.8150, 0.1020, -0.2850, -0.5330 ] - [ 2.0880, 0.8250, 0.0760, -0.3810, -0.6940 ] - [ 2.0770, 1.2960, 0.7690, 0.4070, 0.0170 ] - [ 1.8320, 0.7800, 0.0780, -0.3740, -0.8130 ] - [ 1.6280, -0.4750, -1.9230, -2.8800, -3.7940 ] - [ 2.2540, 1.4350, 0.8730, 0.4920, 0.0510 ] - [ 2.0670, 1.1320, 0.5010, 0.0770, -0.3860 ] - [ 1.9980, 0.3070, -0.8310, -1.5630, -2.2560 ] - [ 1.7200, -3.3230, -6.9480, -9.4940, -12.2660 ] - [ 1.6030, -1.8010, -4.1790, -5.7770, -7.3760 ] - [ 1.9890, 0.8890, 0.1600, -0.3070, -0.7620 ] - [ 2.1890, 1.2000, 0.5360, 0.0920, -0.3850 ] - [ 2.0810, 1.2410, 0.6790, 0.3020, -0.1050 ] - [ 1.8840, 0.7370, -0.0300, -0.5250, -0.9960 ] - [ 1.7990, -0.4960, -2.0850, -3.1450, -4.1860 ] - 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[ 3.0520, 1.4530, 0.4870, -0.0660, -0.4830 ] - [ 2.8830, 1.3890, 0.5010, -0.0070, -0.3800 ] - [ 3.0580, 1.3740, 0.3800, -0.1810, -0.5700 ] - [ 2.9740, 1.4840, 0.5820, 0.0370, -0.4190 ] - [ 3.0210, 1.4770, 0.5480, -0.0120, -0.4770 ] - [ 2.9840, 1.4870, 0.5810, 0.0160, -0.5060 ] - [ 3.0760, 1.4890, 0.5350, -0.0360, -0.4950 ] - [ 3.1610, 1.4550, 0.4180, -0.2050, -0.6680 ] - [ 2.8740, 1.3040, 0.3420, -0.2450, -0.6810 ] - [ 3.2720, 1.4660, 0.4060, -0.1980, -0.6460 ] - [ 3.1290, 1.3470, 0.3050, -0.2810, -0.7020 ] - [ 3.2110, 1.4860, 0.4730, -0.1090, -0.5790 ] - [ 3.0690, 1.3730, 0.3890, -0.1770, -0.6220 ] - [ 3.3080, 1.5710, 0.5490, -0.0400, -0.5420 ] - [ 3.1800, 1.4870, 0.4900, -0.0840, -0.5590 ] - [ 2.2560, 1.2490, 0.6240, 0.2460, -0.0760 ] - [ 2.6200, 1.3510, 0.6130, 0.1540, -0.1960 ] - [ 2.9430, 1.4660, 0.5790, 0.0540, -0.3450 ] - [ 2.9840, 1.5000, 0.5980, 0.0770, -0.3530 ] - [ 3.0950, 1.5440, 0.6080, 0.0730, -0.3880 ] "TPSSH": - [ 2.7090, 2.0130, 1.4890, 1.0940, 0.5770 ] - [ 2.5080, 1.8520, 1.3590, 0.9880, 0.4980 ] - [ 2.4480, 1.8560, 1.4080, 1.0670, 0.6020 ] - [ 2.9520, 2.1200, 1.4970, 1.0330, 0.4280 ] - [ 2.7810, 2.1580, 1.6840, 1.3190, 0.8190 ] - [ 3.3310, 2.7730, 2.3340, 1.9800, 1.4690 ] - [ 2.8650, 1.6580, 0.7710, 0.1300, -0.6410 ] - [ 2.8480, 2.2300, 1.7670, 1.4180, 0.9450 ] - [ 3.1090, 2.7230, 2.4020, 2.1300, 1.7100 ] - [ 2.6830, 2.3950, 2.1500, 1.9380, 1.5900 ] - [ 2.8570, 2.1180, 1.5640, 1.1460, 0.5930 ] - [ 2.6820, 2.0230, 1.5260, 1.1490, 0.6400 ] - [ 3.1600, 2.4190, 1.8550, 1.4270, 0.8460 ] - [ 3.1000, 2.2850, 1.6830, 1.2380, 0.6690 ] - [ 3.0480, 2.2940, 1.7250, 1.2950, 0.7180 ] - [ 4.2250, 2.9790, 2.0920, 1.4570, 0.7010 ] - [ 3.2700, 2.1890, 1.4330, 0.9000, 0.2880 ] - [ 3.2220, 2.2710, 1.5910, 1.1130, 0.5230 ] - [ 2.7800, 1.8530, 1.1980, 0.7400, 0.2120 ] - [ 3.1000, 2.1620, 1.4940, 1.0300, 0.4700 ] - [ 2.6570, 1.7460, 1.1120, 0.6700, 0.1720 ] - [ 4.6960, 2.9210, 1.6690, 0.8000, -0.2020 ] - [ 3.4770, 2.0450, 1.0500, 0.3710, -0.3910 ] - [ 3.2910, 1.8820, 0.9150, 0.2660, -0.4480 ] - [ 3.6070, 1.1550, -0.5590, -1.7230, -2.9430 ] - [ 2.9170, 0.5580, -1.0850, -2.1860, -3.3080 ] - [ 2.6550, 0.3830, -1.1730, -2.1990, -3.2020 ] - [ 2.9200, 2.0730, 1.4640, 1.0190, 0.4700 ] - [ 2.5330, 1.7680, 1.2220, 0.8240, 0.3400 ] - [ 3.1390, 2.1160, 1.3890, 0.8800, 0.2580 ] - [ 2.4270, 1.1710, 0.3060, -0.2740, -0.8810 ] - [ 4.6300, 3.2020, 2.1880, 1.4680, 0.5990 ] - [ 3.4500, 2.3530, 1.5780, 1.0280, 0.3820 ] - [ 3.2710, 2.2010, 1.4550, 0.9310, 0.3240 ] - [ 3.0960, 2.1810, 1.5290, 1.0570, 0.4670 ] - [ 8.7910, 5.8720, 3.9400, 2.6190, 1.1390 ] - [ 6.0050, 4.0760, 2.7420, 1.8750, 0.8470 ] - [ 4.3100, 2.9840, 2.0800, 1.4630, 0.7150 ] - [ 5.4510, 3.6460, 2.4220, 1.6090, 0.6730 ] - [ 4.0120, 2.6890, 1.8150, 1.2400, 0.5600 ] - [ 3.7870, 2.5440, 1.7420, 1.2110, 0.5950 ] - [ 5.2460, 3.4410, 2.2560, 1.4540, 0.5580 ] - [ 3.8400, 2.5300, 1.6620, 1.0740, 0.4180 ] - [ 3.6100, 2.3480, 1.5230, 0.9690, 0.3610 ] - [ 3.4790, 2.2580, 1.4810, 0.9320, 0.3250 ] - [ 2.7030, 1.8670, 1.2890, 0.8830, 0.4100 ] - [ 2.2930, 1.2410, 0.5240, 0.0470, -0.4470 ] - [ 2.3180, 0.2260, -1.2130, -2.1640, -3.1010 ] - 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[ 2.4910, 1.5240, 0.8940, 0.4980, 0.1140 ] - [ 2.5330, 1.5460, 0.9030, 0.5170, 0.1200 ] - [ 2.4610, 1.5100, 0.9020, 0.5230, 0.1350 ] - [ 2.5330, 1.5400, 0.8990, 0.5150, 0.1200 ] - [ 2.4350, 1.4880, 0.8850, 0.5160, 0.1340 ] - [ 2.3320, 1.5080, 0.9680, 0.6120, 0.1920 ] - [ 2.6220, 1.7570, 1.1490, 0.7310, 0.2540 ] - [ 2.4970, 1.6730, 1.0990, 0.7010, 0.2520 ] - [ 2.7120, 1.8000, 1.1730, 0.7320, 0.2350 ] - [ 2.6590, 1.6890, 1.0320, 0.5890, 0.0860 ] - [ 2.6950, 1.8100, 1.1930, 0.7640, 0.2730 ] - [ 3.2460, 2.0140, 1.2020, 0.7010, 0.1580 ] - [ 2.9550, 1.8430, 1.1150, 0.6600, 0.1630 ] - [ 2.8750, 1.7700, 1.0510, 0.6060, 0.1360 ] - [ 2.6310, 1.6360, 0.9890, 0.5600, 0.1270 ] - [ 2.6260, 1.5660, 0.9110, 0.4970, 0.0950 ] - [ 2.6140, 1.5290, 0.8550, 0.4690, 0.0620 ] - [ 2.7610, 1.6600, 0.9710, 0.5340, 0.1070 ] - [ 3.0310, 1.8040, 1.0220, 0.5220, 0.0480 ] - [ 2.8910, 1.7230, 1.0070, 0.5540, 0.1090 ] - [ 2.6590, 1.5420, 0.8630, 0.4380, 0.0530 ] - [ 2.7860, 1.6520, 0.9350, 0.4910, 0.0800 ] - [ 2.6720, 1.5800, 0.8880, 0.4660, 0.0670 ] - [ 2.5760, 1.5190, 0.8510, 0.4470, 0.0650 ] - [ 2.8480, 1.6880, 0.9680, 0.5210, 0.0940 ] - [ 2.8200, 1.6670, 0.9570, 0.5150, 0.0930 ] - [ 2.9020, 1.7260, 0.9910, 0.5450, 0.1000 ] - [ 2.7650, 1.6080, 0.9000, 0.4710, 0.0590 ] - [ 2.7730, 1.6210, 0.9050, 0.4820, 0.0620 ] - [ 2.7430, 1.6070, 0.9290, 0.4870, 0.0820 ] - [ 2.8150, 1.6490, 0.9170, 0.4920, 0.0620 ] - [ 2.8740, 1.6700, 0.9310, 0.4810, 0.0480 ] - [ 2.8050, 1.6770, 0.9730, 0.5210, 0.0720 ] - [ 2.9280, 1.6720, 0.9320, 0.4660, 0.0510 ] - [ 2.8150, 1.6340, 0.9040, 0.4710, 0.0480 ] - [ 2.8870, 1.6590, 0.9090, 0.4730, 0.0500 ] - [ 2.7800, 1.6140, 0.8870, 0.4760, 0.0640 ] - [ 2.9500, 1.6820, 0.9360, 0.4740, 0.0570 ] - [ 2.8310, 1.6430, 0.9050, 0.4790, 0.0710 ] - [ 2.4100, 1.4880, 0.8940, 0.5190, 0.1300 ] - [ 2.5510, 1.4960, 0.8130, 0.4200, 0.0520 ] - [ 2.7930, 1.8250, 1.1810, 0.7470, 0.2570 ] - [ 2.5490, 1.6600, 1.0700, 0.6730, 0.2210 ] - [ 2.9970, 1.9270, 1.2120, 0.7450, 0.2200 ] - [ 2.6510, 1.4200, 0.6520, 0.1840, -0.2510 ] - [ 2.9270, 1.9150, 1.2400, 0.7900, 0.2740 ] - [ 4.3640, 2.6910, 1.6200, 0.9530, 0.2610 ] - [ 3.4660, 2.1340, 1.2860, 0.7550, 0.2080 ] - [ 3.3050, 2.0060, 1.1870, 0.6840, 0.1720 ] - [ 3.0760, 1.9030, 1.1320, 0.6510, 0.1630 ] - [ 2.8230, 1.6380, 0.9170, 0.4730, 0.0630 ] - [ 2.8650, 1.6410, 0.9270, 0.4720, 0.0740 ] - [ 3.2690, 1.9230, 1.1020, 0.5890, 0.1050 ] - [ 3.8430, 2.2720, 1.2930, 0.6850, 0.0900 ] - [ 3.4320, 2.0080, 1.1530, 0.6160, 0.1140 ] - [ 2.9540, 1.6730, 0.9070, 0.4470, 0.0280 ] - [ 3.3240, 1.9480, 1.1090, 0.6090, 0.1170 ] - [ 3.0060, 1.7260, 0.9510, 0.4950, 0.0540 ] - [ 2.7410, 1.5550, 0.8500, 0.4340, 0.0410 ] - [ 3.3140, 1.9500, 1.1090, 0.6150, 0.1280 ] - [ 3.1470, 1.8430, 1.0430, 0.5770, 0.1190 ] - [ 3.3910, 1.9850, 1.1290, 0.6170, 0.1260 ] - [ 3.0920, 1.7900, 1.0070, 0.5430, 0.1010 ] - [ 3.1800, 1.8430, 1.0420, 0.5620, 0.1090 ] - [ 3.1050, 1.8110, 1.0300, 0.5500, 0.0990 ] - [ 3.2840, 1.9080, 1.0850, 0.5910, 0.1230 ] - [ 3.4050, 1.9770, 1.1250, 0.5830, 0.0890 ] - [ 3.2110, 1.9270, 1.1250, 0.5980, 0.1110 ] - [ 3.5260, 2.0260, 1.1300, 0.5940, 0.0960 ] - [ 3.4370, 1.9820, 1.1080, 0.5910, 0.0990 ] - [ 3.4520, 1.9690, 1.0920, 0.5760, 0.0950 ] - [ 3.3480, 1.9180, 1.0710, 0.5650, 0.0950 ] - [ 3.5050, 1.9940, 1.1030, 0.5820, 0.0980 ] - [ 3.3810, 1.9360, 1.0760, 0.5740, 0.1040 ] - [ 2.4330, 1.4660, 0.8780, 0.4880, 0.1190 ] - [ 2.5960, 1.4580, 0.8070, 0.4130, 0.0550 ] - [ 2.8340, 1.6090, 0.8810, 0.4440, 0.0590 ] - [ 2.8700, 1.8540, 1.1870, 0.7390, 0.2530 ] - [ 2.5970, 1.6710, 1.0660, 0.6610, 0.2190 ] - [ 3.1700, 2.0060, 1.2450, 0.7540, 0.2160 ] - [ 2.7930, 1.3880, 0.5300, 0.0270, -0.3960 ] - [ 3.0480, 1.9710, 1.2620, 0.7920, 0.2740 ] - [ 4.8370, 2.9560, 1.7680, 1.0410, 0.2850 ] - [ 3.6690, 2.2360, 1.3410, 0.7850, 0.2140 ] - [ 3.4450, 2.0680, 1.2170, 0.7000, 0.1740 ] - [ 3.2780, 2.0060, 1.1920, 0.6970, 0.1690 ] - [ 2.9160, 1.6620, 0.9050, 0.4570, 0.0390 ] - [ 3.0040, 1.7160, 0.9540, 0.4830, 0.0610 ] - [ 3.5480, 2.0630, 1.1600, 0.6100, 0.0930 ] - [ 4.1620, 2.4470, 1.3860, 0.7440, 0.1030 ] - [ 3.6870, 2.1360, 1.2050, 0.6290, 0.1000 ] - [ 3.0860, 1.7300, 0.9250, 0.4410, 0.0100 ] - [ 3.5950, 2.1030, 1.1970, 0.6530, 0.1280 ] - [ 3.1650, 1.7970, 0.9790, 0.4950, 0.0430 ] - [ 2.8190, 1.5800, 0.8500, 0.4180, 0.0230 ] - [ 3.4910, 2.0300, 1.1480, 0.6360, 0.1360 ] - [ 3.2210, 1.8590, 1.0470, 0.5740, 0.1210 ] - [ 3.6250, 2.0940, 1.1790, 0.6370, 0.1270 ] - [ 3.1750, 1.8200, 1.0210, 0.5510, 0.1020 ] - [ 3.3000, 1.8930, 1.0640, 0.5730, 0.1070 ] - [ 3.2150, 1.8520, 1.0410, 0.5580, 0.0900 ] - [ 3.4530, 1.9940, 1.1300, 0.6180, 0.1300 ] - [ 3.5910, 2.0850, 1.1800, 0.6110, 0.0860 ] - [ 3.3450, 1.9990, 1.1490, 0.6270, 0.0970 ] - [ 3.6360, 2.0790, 1.1540, 0.6170, 0.0980 ] - [ 3.7310, 2.1320, 1.1810, 0.6280, 0.1000 ] - [ 3.5980, 2.0400, 1.1200, 0.5950, 0.1000 ] - [ 3.5240, 2.0020, 1.1060, 0.5850, 0.0970 ] - [ 3.6320, 2.0430, 1.1170, 0.5920, 0.1050 ] - [ 3.5440, 2.0040, 1.1020, 0.5870, 0.1100 ] - [ 2.3560, 1.4230, 0.8300, 0.4570, 0.0990 ] - [ 2.6380, 1.4850, 0.8210, 0.4120, 0.0420 ] - [ 2.9640, 1.6740, 0.9140, 0.4710, 0.0630 ] - [ 3.0920, 1.7410, 0.9430, 0.4990, 0.0750 ] - [ 3.0350, 1.9450, 1.2390, 0.7780, 0.2790 ] - [ 2.7260, 1.7370, 1.0960, 0.6810, 0.2270 ] - [ 3.4710, 2.1770, 1.3410, 0.8070, 0.2390 ] - [ 3.0980, 1.4420, 0.4420, -0.1290, -0.5770 ] - [ 3.2640, 2.0920, 1.3280, 0.8350, 0.2960 ] - [ 5.5100, 3.3420, 2.0010, 1.1810, 0.3520 ] - [ 4.0050, 2.4320, 1.4610, 0.8590, 0.2540 ] - [ 3.7080, 2.2190, 1.3100, 0.7570, 0.2070 ] - [ 3.5920, 2.1970, 1.3200, 0.7810, 0.2190 ] - [ 3.1370, 1.7550, 0.9350, 0.4560, 0.0230 ] - [ 3.1970, 1.8220, 1.0120, 0.5190, 0.0790 ] - [ 3.8070, 2.1820, 1.2000, 0.6180, 0.0770 ] - [ 4.6770, 2.7350, 1.5570, 0.8440, 0.1400 ] - [ 4.1000, 2.3610, 1.3140, 0.6870, 0.1070 ] - [ 3.3370, 1.8690, 0.9850, 0.4780, 0.0120 ] - [ 4.0140, 2.3680, 1.3600, 0.7650, 0.1800 ] - [ 3.4470, 1.9510, 1.0510, 0.5320, 0.0440 ] - [ 2.9530, 1.6400, 0.8630, 0.4220, 0.0140 ] - [ 3.7490, 2.1610, 1.2210, 0.6750, 0.1600 ] - [ 3.4010, 1.9460, 1.0980, 0.6030, 0.1420 ] - [ 4.0470, 2.3130, 1.2910, 0.6920, 0.1460 ] - [ 3.3710, 1.9260, 1.0860, 0.5920, 0.1280 ] - [ 3.5560, 2.0310, 1.1450, 0.6240, 0.1390 ] - [ 3.4310, 1.9620, 1.1110, 0.6050, 0.1260 ] - [ 3.7560, 2.1690, 1.2400, 0.6900, 0.1740 ] - [ 3.8750, 2.2480, 1.2720, 0.6720, 0.1120 ] - [ 3.6170, 2.1400, 1.2460, 0.6780, 0.1280 ] - [ 4.0720, 2.3200, 1.2960, 0.6960, 0.1340 ] - [ 4.0130, 2.2840, 1.2710, 0.6810, 0.1290 ] - [ 3.9180, 2.2100, 1.2180, 0.6510, 0.1300 ] - [ 3.8610, 2.1700, 1.1960, 0.6330, 0.1190 ] - [ 3.9200, 2.1880, 1.1930, 0.6360, 0.1320 ] - [ 3.8470, 2.1510, 1.1750, 0.6250, 0.1290 ] - [ 2.4060, 1.4400, 0.8400, 0.4630, 0.0980 ] - [ 2.7910, 1.5770, 0.8840, 0.4490, 0.0700 ] - [ 3.1860, 1.7960, 0.9870, 0.5090, 0.0750 ] - [ 3.1830, 1.7810, 0.9640, 0.5070, 0.0850 ] - [ 3.3030, 1.8270, 0.9770, 0.5140, 0.0870 ] "TPSSH-D3(BJ)": - [ 2.1720, 1.5100, 1.0190, 0.6560, 0.1990 ] - [ 2.1650, 1.5250, 1.0480, 0.6940, 0.2350 ] - [ 2.2550, 1.6670, 1.2250, 0.8900, 0.4380 ] - [ 2.2850, 1.4870, 0.8990, 0.4670, -0.0740 ] - [ 2.4050, 1.7990, 1.3420, 0.9950, 0.5280 ] - [ 2.7070, 2.1890, 1.7880, 1.4710, 1.0300 ] - [ 2.4070, 1.2130, 0.3380, -0.2910, -1.0350 ] - [ 2.6240, 2.0110, 1.5520, 1.2080, 0.7470 ] - [ 2.7740, 2.4100, 2.1090, 1.8590, 1.4790 ] - [ 2.5620, 2.2870, 2.0550, 1.8550, 1.5290 ] - [ 2.2280, 1.5280, 1.0100, 0.6290, 0.1440 ] - [ 2.2900, 1.6500, 1.1710, 0.8140, 0.3420 ] - [ 2.4430, 1.7420, 1.2180, 0.8280, 0.3190 ] - [ 2.6070, 1.8100, 1.2260, 0.7990, 0.2650 ] - [ 2.3300, 1.6200, 1.0930, 0.7030, 0.2020 ] - [ 2.2380, 1.1510, 0.4180, -0.0710, -0.5530 ] - [ 2.0530, 1.0440, 0.3610, -0.0980, -0.5620 ] - [ 2.1730, 1.3120, 0.7190, 0.3250, -0.1100 ] - [ 2.0900, 1.2010, 0.5880, 0.1710, -0.2710 ] - [ 2.1780, 1.3140, 0.7190, 0.3240, -0.1040 ] - [ 2.0670, 1.1860, 0.5830, 0.1740, -0.2540 ] - [ 2.1300, 0.5120, -0.5860, -1.3030, -2.0130 ] - [ 2.0550, 0.7100, -0.1990, -0.7930, -1.3890 ] - [ 2.0680, 0.7280, -0.1690, -0.7490, -1.3260 ] - [ 1.9620, -0.4580, -2.1280, -3.2420, -4.3490 ] - [ 1.9860, -0.3570, -1.9790, -3.0580, -4.1270 ] - [ 1.8840, -0.3760, -1.9160, -2.9260, -3.8890 ] - [ 2.0800, 1.2890, 0.7350, 0.3440, -0.1020 ] - [ 2.0190, 1.2750, 0.7500, 0.3760, -0.0590 ] - [ 2.0880, 1.1180, 0.4450, -0.0110, -0.5270 ] - [ 1.7740, 0.5300, -0.3210, -0.8870, -1.4610 ] - [ 2.2610, 1.0140, 0.1750, -0.3770, -0.9350 ] - [ 2.1590, 1.1650, 0.4890, 0.0340, -0.4360 ] - [ 2.1530, 1.1680, 0.5050, 0.0610, -0.3960 ] - [ 2.0990, 1.2490, 0.6610, 0.2510, -0.2210 ] - [ 2.2160, -0.1440, -1.5120, -2.2780, -2.7130 ] - [ 2.3260, 0.7480, -0.2370, -0.7650, -1.1710 ] - [ 2.1980, 1.0840, 0.3920, -0.0190, -0.3900 ] - [ 2.1350, 0.6160, -0.3180, -0.8430, -1.2350 ] - [ 2.1840, 1.0350, 0.3380, -0.0620, -0.4170 ] - [ 2.2350, 1.1360, 0.4830, 0.0990, -0.2370 ] - [ 2.2690, 0.7040, -0.2360, -0.7940, -1.2240 ] - [ 2.2010, 1.0300, 0.3050, -0.1390, -0.5210 ] - [ 2.1960, 1.0450, 0.3360, -0.0990, -0.4740 ] - [ 2.2290, 1.0870, 0.3950, -0.0670, -0.4940 ] - [ 2.1180, 1.3330, 0.8040, 0.4450, 0.0580 ] - [ 1.8650, 0.8320, 0.1360, -0.3200, -0.7690 ] - [ 1.3920, -0.6580, -2.0530, -2.9610, -3.8110 ] - [ 2.1870, 1.3810, 0.8370, 0.4780, 0.0710 ] - [ 2.0030, 1.0750, 0.4500, 0.0360, -0.3920 ] - [ 1.7770, 0.1230, -0.9830, -1.6900, -2.3520 ] - [ 1.1240, -3.8280, -7.3740, -9.8480, -12.4980 ] - 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[ 2.1970, 0.7240, -0.1020, -0.5310, -0.7890 ] - [ 2.4090, 0.6250, -0.3790, -0.9060, -1.2290 ] - [ 2.1920, 0.6340, -0.2300, -0.6790, -0.9320 ] - [ 2.2000, 0.8420, 0.0640, -0.3440, -0.6280 ] - [ 2.3340, 0.8590, 0.0160, -0.4220, -0.7240 ] - [ 2.2320, 0.8480, 0.0580, -0.3520, -0.6390 ] - [ 2.1840, 0.9340, 0.2220, -0.1530, -0.4320 ] - [ 2.2320, 0.7710, -0.0300, -0.4360, -0.6800 ] - [ 2.1860, 0.8380, 0.1010, -0.2830, -0.5250 ] - [ 2.1920, 0.6660, -0.1590, -0.5740, -0.7920 ] - [ 2.2050, 0.8410, 0.0880, -0.3130, -0.5850 ] - [ 2.2010, 0.7850, 0.0100, -0.4000, -0.6630 ] - [ 2.1040, 0.7140, -0.0480, -0.4570, -0.7320 ] - [ 2.1960, 0.7550, -0.0320, -0.4450, -0.7000 ] - [ 2.5390, 0.9940, 0.1080, -0.3950, -0.7490 ] - [ 2.2830, 0.8930, 0.0940, -0.3730, -0.7150 ] - [ 2.4170, 0.7900, -0.1000, -0.5590, -0.8400 ] - [ 2.3150, 0.7120, -0.1660, -0.6150, -0.8810 ] - [ 2.2470, 0.6670, -0.1880, -0.6140, -0.8540 ] - [ 2.1530, 0.5930, -0.2430, -0.6630, -0.8890 ] - [ 2.1690, 0.5720, -0.2820, -0.6930, -0.9030 ] - [ 2.0770, 0.5190, -0.3110, -0.7110, -0.9050 ] - [ 2.1850, 1.2310, 0.6450, 0.2830, -0.0480 ] - [ 2.4480, 1.2510, 0.5790, 0.1660, -0.1600 ] - [ 2.3760, 1.0320, 0.2790, -0.1370, -0.4350 ] - [ 2.2320, 0.8820, 0.1280, -0.2580, -0.5220 ] - [ 2.1350, 0.7240, -0.0490, -0.4230, -0.6550 ] "TPSSH-D3(OP)": - [ 2.2400, 1.5580, 1.0540, 0.6850, 0.2220 ] - [ 2.2130, 1.5520, 1.0580, 0.6920, 0.2250 ] - [ 2.2890, 1.6830, 1.2220, 0.8730, 0.4090 ] - [ 2.4260, 1.5980, 0.9810, 0.5250, -0.0470 ] - [ 2.4620, 1.8310, 1.3520, 0.9880, 0.5070 ] - [ 2.7730, 2.2270, 1.8080, 1.4820, 1.0380 ] - [ 2.5610, 1.3570, 0.4710, -0.1710, -0.9470 ] - [ 2.7030, 2.0740, 1.5990, 1.2370, 0.7440 ] - [ 2.7660, 2.3970, 2.0960, 1.8480, 1.4650 ] - [ 2.5300, 2.2570, 2.0310, 1.8390, 1.5250 ] - [ 2.2890, 1.5710, 1.0400, 0.6490, 0.1600 ] - [ 2.3090, 1.6560, 1.1660, 0.7990, 0.3220 ] - [ 2.5260, 1.8040, 1.2600, 0.8520, 0.3270 ] - [ 2.6650, 1.8620, 1.2690, 0.8320, 0.2740 ] - [ 2.3600, 1.6400, 1.1040, 0.7070, 0.2050 ] - [ 2.3960, 1.2630, 0.4930, -0.0200, -0.5190 ] - [ 2.0210, 0.9850, 0.2790, -0.1930, -0.6590 ] - 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