--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: NCIA_HB375x10 references: "10.1021/acs.jctc.9b01265": "J. Rezac, J. Chem. Theory Comput. 2020, 16, 4, 2355-2368" text: "CCSD(T)/CBS interaction energies of H-bonds and decoys, 10-point dissociation curves" method_geometry: B3LYP-D3(BJ)/def2-QZVP minimum + scaling of closest contact distance along interaction coordinate method_energy: | First point and equlibrium geometry - 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 Other points: same scheme with HF/aug-cc-pVQZ + dMP2/aug-cc-pVTZ -> aug-cc-pVQZ + dCCSD(T)/aug-cc-PVDZ, rescaled to the higher level units: kcal/mol groups_by: by the type of the interaction groups: - OH-O - NH-O - OH-N - NH-N - CH-N - CH-O - noHB 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: 1.001 acetic acid ... acetaldehyde 0.80 curve: 1.001 curve_name: acetic acid ... acetaldehyde curve_x: 0.80 shortname: 1.001_aceticacid--acetaldehyde_0.80 geometry: NCIA_HB375x10:1.001_080 reference_value: -4.591 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.001 acetic acid ... acetaldehyde 0.85 curve: 1.001 curve_name: acetic acid ... acetaldehyde curve_x: 0.85 shortname: 1.001_aceticacid--acetaldehyde_0.85 geometry: NCIA_HB375x10:1.001_085 reference_value: -7.802 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.001 acetic acid ... acetaldehyde 0.90 curve: 1.001 curve_name: acetic acid ... acetaldehyde curve_x: 0.90 shortname: 1.001_aceticacid--acetaldehyde_0.90 geometry: NCIA_HB375x10:1.001_090 reference_value: -9.642 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.001 acetic acid ... acetaldehyde 0.95 curve: 1.001 curve_name: acetic acid ... acetaldehyde curve_x: 0.95 shortname: 1.001_aceticacid--acetaldehyde_0.95 geometry: NCIA_HB375x10:1.001_095 reference_value: -10.542 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.001 acetic acid ... acetaldehyde 1.00 curve: 1.001 curve_name: acetic acid ... acetaldehyde curve_x: 1.00 shortname: 1.001_aceticacid--acetaldehyde_1.00 geometry: NCIA_HB375x10:1.001_100 reference_value: -10.810 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.001 acetic acid ... acetaldehyde 1.05 curve: 1.001 curve_name: acetic acid ... acetaldehyde curve_x: 1.05 shortname: 1.001_aceticacid--acetaldehyde_1.05 geometry: NCIA_HB375x10:1.001_105 reference_value: -10.662 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.001 acetic acid ... acetaldehyde 1.10 curve: 1.001 curve_name: acetic acid ... acetaldehyde curve_x: 1.10 shortname: 1.001_aceticacid--acetaldehyde_1.10 geometry: NCIA_HB375x10:1.001_110 reference_value: -10.252 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.001 acetic acid ... acetaldehyde 1.25 curve: 1.001 curve_name: acetic acid ... acetaldehyde curve_x: 1.25 shortname: 1.001_aceticacid--acetaldehyde_1.25 geometry: NCIA_HB375x10:1.001_125 reference_value: -8.363 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.001 acetic acid ... acetaldehyde 1.50 curve: 1.001 curve_name: acetic acid ... acetaldehyde curve_x: 1.50 shortname: 1.001_aceticacid--acetaldehyde_1.50 geometry: NCIA_HB375x10:1.001_150 reference_value: -5.324 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.001 acetic acid ... acetaldehyde 2.00 curve: 1.001 curve_name: acetic acid ... acetaldehyde curve_x: 2.00 shortname: 1.001_aceticacid--acetaldehyde_2.00 geometry: NCIA_HB375x10:1.001_200 reference_value: -2.157 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.002 acetic acid ... acetamide 0.80 curve: 1.002 curve_name: acetic acid ... acetamide curve_x: 0.80 shortname: 1.002_aceticacid--acetamide_0.80 geometry: NCIA_HB375x10:1.002_080 reference_value: -9.961 group: OH-O tags: "1HB,s66dimer,cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.002 acetic acid ... acetamide 0.85 curve: 1.002 curve_name: acetic acid ... acetamide curve_x: 0.85 shortname: 1.002_aceticacid--acetamide_0.85 geometry: NCIA_HB375x10:1.002_085 reference_value: -14.747 group: OH-O tags: "1HB,s66dimer,cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.002 acetic acid ... acetamide 0.90 curve: 1.002 curve_name: acetic acid ... acetamide curve_x: 0.90 shortname: 1.002_aceticacid--acetamide_0.90 geometry: NCIA_HB375x10:1.002_090 reference_value: -17.519 group: OH-O tags: "1HB,s66dimer,cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.002 acetic acid ... acetamide 0.95 curve: 1.002 curve_name: acetic acid ... acetamide curve_x: 0.95 shortname: 1.002_aceticacid--acetamide_0.95 geometry: NCIA_HB375x10:1.002_095 reference_value: -18.899 group: OH-O tags: "1HB,s66dimer,cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.002 acetic acid ... acetamide 1.00 curve: 1.002 curve_name: acetic acid ... acetamide curve_x: 1.00 shortname: 1.002_aceticacid--acetamide_1.00 geometry: NCIA_HB375x10:1.002_100 reference_value: -19.325 group: OH-O tags: "1HB,s66dimer,cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.002 acetic acid ... acetamide 1.05 curve: 1.002 curve_name: acetic acid ... acetamide curve_x: 1.05 shortname: 1.002_aceticacid--acetamide_1.05 geometry: NCIA_HB375x10:1.002_105 reference_value: -19.112 group: OH-O tags: "1HB,s66dimer,cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.002 acetic acid ... acetamide 1.10 curve: 1.002 curve_name: acetic acid ... acetamide curve_x: 1.10 shortname: 1.002_aceticacid--acetamide_1.10 geometry: NCIA_HB375x10:1.002_110 reference_value: -18.484 group: OH-O tags: "1HB,s66dimer,cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.002 acetic acid ... acetamide 1.25 curve: 1.002 curve_name: acetic acid ... acetamide curve_x: 1.25 shortname: 1.002_aceticacid--acetamide_1.25 geometry: NCIA_HB375x10:1.002_125 reference_value: -15.465 group: OH-O tags: "1HB,s66dimer,cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.002 acetic acid ... acetamide 1.50 curve: 1.002 curve_name: acetic acid ... acetamide curve_x: 1.50 shortname: 1.002_aceticacid--acetamide_1.50 geometry: NCIA_HB375x10:1.002_150 reference_value: -10.292 group: OH-O tags: "1HB,s66dimer,cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.002 acetic acid ... acetamide 2.00 curve: 1.002 curve_name: acetic acid ... acetamide curve_x: 2.00 shortname: 1.002_aceticacid--acetamide_2.00 geometry: NCIA_HB375x10:1.002_200 reference_value: -4.396 group: OH-O tags: "1HB,s66dimer,cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.003 acetic acid ... acetone 0.80 curve: 1.003 curve_name: acetic acid ... acetone curve_x: 0.80 shortname: 1.003_aceticacid--acetone_0.80 geometry: NCIA_HB375x10:1.003_080 reference_value: -4.306 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.003 acetic acid ... acetone 0.85 curve: 1.003 curve_name: acetic acid ... acetone curve_x: 0.85 shortname: 1.003_aceticacid--acetone_0.85 geometry: NCIA_HB375x10:1.003_085 reference_value: -7.493 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.003 acetic acid ... acetone 0.90 curve: 1.003 curve_name: acetic acid ... acetone curve_x: 0.90 shortname: 1.003_aceticacid--acetone_0.90 geometry: NCIA_HB375x10:1.003_090 reference_value: -9.342 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.003 acetic acid ... acetone 0.95 curve: 1.003 curve_name: acetic acid ... acetone curve_x: 0.95 shortname: 1.003_aceticacid--acetone_0.95 geometry: NCIA_HB375x10:1.003_095 reference_value: -10.273 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.003 acetic acid ... acetone 1.00 curve: 1.003 curve_name: acetic acid ... acetone curve_x: 1.00 shortname: 1.003_aceticacid--acetone_1.00 geometry: NCIA_HB375x10:1.003_100 reference_value: -10.585 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.003 acetic acid ... acetone 1.05 curve: 1.003 curve_name: acetic acid ... acetone curve_x: 1.05 shortname: 1.003_aceticacid--acetone_1.05 geometry: NCIA_HB375x10:1.003_105 reference_value: -10.487 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.003 acetic acid ... acetone 1.10 curve: 1.003 curve_name: acetic acid ... acetone curve_x: 1.10 shortname: 1.003_aceticacid--acetone_1.10 geometry: NCIA_HB375x10:1.003_110 reference_value: -10.128 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.003 acetic acid ... acetone 1.25 curve: 1.003 curve_name: acetic acid ... acetone curve_x: 1.25 shortname: 1.003_aceticacid--acetone_1.25 geometry: NCIA_HB375x10:1.003_125 reference_value: -8.370 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.003 acetic acid ... acetone 1.50 curve: 1.003 curve_name: acetic acid ... acetone curve_x: 1.50 shortname: 1.003_aceticacid--acetone_1.50 geometry: NCIA_HB375x10:1.003_150 reference_value: -5.436 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.003 acetic acid ... acetone 2.00 curve: 1.003 curve_name: acetic acid ... acetone curve_x: 2.00 shortname: 1.003_aceticacid--acetone_2.00 geometry: NCIA_HB375x10:1.003_200 reference_value: -2.261 group: OH-O tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.004 acetic acid ... dimethylcarbonate 0.80 curve: 1.004 curve_name: acetic acid ... dimethylcarbonate curve_x: 0.80 shortname: 1.004_aceticacid--dimethylcarbonate_0.80 geometry: NCIA_HB375x10:1.004_080 reference_value: -6.604 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.004 acetic acid ... dimethylcarbonate 0.85 curve: 1.004 curve_name: acetic acid ... dimethylcarbonate curve_x: 0.85 shortname: 1.004_aceticacid--dimethylcarbonate_0.85 geometry: NCIA_HB375x10:1.004_085 reference_value: -9.578 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.004 acetic acid ... dimethylcarbonate 0.90 curve: 1.004 curve_name: acetic acid ... dimethylcarbonate curve_x: 0.90 shortname: 1.004_aceticacid--dimethylcarbonate_0.90 geometry: NCIA_HB375x10:1.004_090 reference_value: -11.251 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.004 acetic acid ... dimethylcarbonate 0.95 curve: 1.004 curve_name: acetic acid ... dimethylcarbonate curve_x: 0.95 shortname: 1.004_aceticacid--dimethylcarbonate_0.95 geometry: NCIA_HB375x10:1.004_095 reference_value: -12.033 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.004 acetic acid ... dimethylcarbonate 1.00 curve: 1.004 curve_name: acetic acid ... dimethylcarbonate curve_x: 1.00 shortname: 1.004_aceticacid--dimethylcarbonate_1.00 geometry: NCIA_HB375x10:1.004_100 reference_value: -12.218 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.004 acetic acid ... dimethylcarbonate 1.05 curve: 1.004 curve_name: acetic acid ... dimethylcarbonate curve_x: 1.05 shortname: 1.004_aceticacid--dimethylcarbonate_1.05 geometry: NCIA_HB375x10:1.004_105 reference_value: -12.008 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.004 acetic acid ... dimethylcarbonate 1.10 curve: 1.004 curve_name: acetic acid ... dimethylcarbonate curve_x: 1.10 shortname: 1.004_aceticacid--dimethylcarbonate_1.10 geometry: NCIA_HB375x10:1.004_110 reference_value: -11.550 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.004 acetic acid ... dimethylcarbonate 1.25 curve: 1.004 curve_name: acetic acid ... dimethylcarbonate curve_x: 1.25 shortname: 1.004_aceticacid--dimethylcarbonate_1.25 geometry: NCIA_HB375x10:1.004_125 reference_value: -9.544 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.004 acetic acid ... dimethylcarbonate 1.50 curve: 1.004 curve_name: acetic acid ... dimethylcarbonate curve_x: 1.50 shortname: 1.004_aceticacid--dimethylcarbonate_1.50 geometry: NCIA_HB375x10:1.004_150 reference_value: -6.296 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.004 acetic acid ... dimethylcarbonate 2.00 curve: 1.004 curve_name: acetic acid ... dimethylcarbonate curve_x: 2.00 shortname: 1.004_aceticacid--dimethylcarbonate_2.00 geometry: NCIA_HB375x10:1.004_200 reference_value: -2.724 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.005 acetic acid ... dimethylether 0.80 curve: 1.005 curve_name: acetic acid ... dimethylether curve_x: 0.80 shortname: 1.005_aceticacid--dimethylether_0.80 geometry: NCIA_HB375x10:1.005_080 reference_value: -5.356 group: OH-O tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.005 acetic acid ... dimethylether 0.85 curve: 1.005 curve_name: acetic acid ... dimethylether curve_x: 0.85 shortname: 1.005_aceticacid--dimethylether_0.85 geometry: NCIA_HB375x10:1.005_085 reference_value: -8.246 group: OH-O tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.005 acetic acid ... dimethylether 0.90 curve: 1.005 curve_name: acetic acid ... dimethylether curve_x: 0.90 shortname: 1.005_aceticacid--dimethylether_0.90 geometry: NCIA_HB375x10:1.005_090 reference_value: -9.863 group: OH-O tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.005 acetic acid ... dimethylether 0.95 curve: 1.005 curve_name: acetic acid ... dimethylether curve_x: 0.95 shortname: 1.005_aceticacid--dimethylether_0.95 geometry: NCIA_HB375x10:1.005_095 reference_value: -10.616 group: OH-O tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.005 acetic acid ... dimethylether 1.00 curve: 1.005 curve_name: acetic acid ... dimethylether curve_x: 1.00 shortname: 1.005_aceticacid--dimethylether_1.00 geometry: NCIA_HB375x10:1.005_100 reference_value: -10.786 group: OH-O tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.005 acetic acid ... dimethylether 1.05 curve: 1.005 curve_name: acetic acid ... dimethylether curve_x: 1.05 shortname: 1.005_aceticacid--dimethylether_1.05 geometry: NCIA_HB375x10:1.005_105 reference_value: -10.577 group: OH-O tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.005 acetic acid ... dimethylether 1.10 curve: 1.005 curve_name: acetic acid ... dimethylether curve_x: 1.10 shortname: 1.005_aceticacid--dimethylether_1.10 geometry: NCIA_HB375x10:1.005_110 reference_value: -10.129 group: OH-O tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.005 acetic acid ... dimethylether 1.25 curve: 1.005 curve_name: acetic acid ... dimethylether curve_x: 1.25 shortname: 1.005_aceticacid--dimethylether_1.25 geometry: NCIA_HB375x10:1.005_125 reference_value: -8.193 group: OH-O tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.005 acetic acid ... dimethylether 1.50 curve: 1.005 curve_name: acetic acid ... dimethylether curve_x: 1.50 shortname: 1.005_aceticacid--dimethylether_1.50 geometry: NCIA_HB375x10:1.005_150 reference_value: -5.128 group: OH-O tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.005 acetic acid ... dimethylether 2.00 curve: 1.005 curve_name: acetic acid ... dimethylether curve_x: 2.00 shortname: 1.005_aceticacid--dimethylether_2.00 geometry: NCIA_HB375x10:1.005_200 reference_value: -1.954 group: OH-O tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.006 acetic acid ... dimethylperoxide 0.80 curve: 1.006 curve_name: acetic acid ... dimethylperoxide curve_x: 0.80 shortname: 1.006_aceticacid--dimethylperoxide_0.80 geometry: NCIA_HB375x10:1.006_080 reference_value: -3.547 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.006 acetic acid ... dimethylperoxide 0.85 curve: 1.006 curve_name: acetic acid ... dimethylperoxide curve_x: 0.85 shortname: 1.006_aceticacid--dimethylperoxide_0.85 geometry: NCIA_HB375x10:1.006_085 reference_value: -6.295 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.006 acetic acid ... dimethylperoxide 0.90 curve: 1.006 curve_name: acetic acid ... dimethylperoxide curve_x: 0.90 shortname: 1.006_aceticacid--dimethylperoxide_0.90 geometry: NCIA_HB375x10:1.006_090 reference_value: -7.850 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.006 acetic acid ... dimethylperoxide 0.95 curve: 1.006 curve_name: acetic acid ... dimethylperoxide curve_x: 0.95 shortname: 1.006_aceticacid--dimethylperoxide_0.95 geometry: NCIA_HB375x10:1.006_095 reference_value: -8.595 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.006 acetic acid ... dimethylperoxide 1.00 curve: 1.006 curve_name: acetic acid ... dimethylperoxide curve_x: 1.00 shortname: 1.006_aceticacid--dimethylperoxide_1.00 geometry: NCIA_HB375x10:1.006_100 reference_value: -8.802 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.006 acetic acid ... dimethylperoxide 1.05 curve: 1.006 curve_name: acetic acid ... dimethylperoxide curve_x: 1.05 shortname: 1.006_aceticacid--dimethylperoxide_1.05 geometry: NCIA_HB375x10:1.006_105 reference_value: -8.660 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.006 acetic acid ... dimethylperoxide 1.10 curve: 1.006 curve_name: acetic acid ... dimethylperoxide curve_x: 1.10 shortname: 1.006_aceticacid--dimethylperoxide_1.10 geometry: NCIA_HB375x10:1.006_110 reference_value: -8.301 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.006 acetic acid ... dimethylperoxide 1.25 curve: 1.006 curve_name: acetic acid ... dimethylperoxide curve_x: 1.25 shortname: 1.006_aceticacid--dimethylperoxide_1.25 geometry: NCIA_HB375x10:1.006_125 reference_value: -6.705 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.006 acetic acid ... dimethylperoxide 1.50 curve: 1.006 curve_name: acetic acid ... dimethylperoxide curve_x: 1.50 shortname: 1.006_aceticacid--dimethylperoxide_1.50 geometry: NCIA_HB375x10:1.006_150 reference_value: -4.200 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.006 acetic acid ... dimethylperoxide 2.00 curve: 1.006 curve_name: acetic acid ... dimethylperoxide curve_x: 2.00 shortname: 1.006_aceticacid--dimethylperoxide_2.00 geometry: NCIA_HB375x10:1.006_200 reference_value: -1.643 group: OH-O tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.007 acetic acid ... furan 0.80 curve: 1.007 curve_name: acetic acid ... furan curve_x: 0.80 shortname: 1.007_aceticacid--furan_0.80 geometry: NCIA_HB375x10:1.007_080 reference_value: -2.155 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.007 acetic acid ... furan 0.85 curve: 1.007 curve_name: acetic acid ... furan curve_x: 0.85 shortname: 1.007_aceticacid--furan_0.85 geometry: NCIA_HB375x10:1.007_085 reference_value: -4.764 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.007 acetic acid ... furan 0.90 curve: 1.007 curve_name: acetic acid ... furan curve_x: 0.90 shortname: 1.007_aceticacid--furan_0.90 geometry: NCIA_HB375x10:1.007_090 reference_value: -6.226 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.007 acetic acid ... furan 0.95 curve: 1.007 curve_name: acetic acid ... furan curve_x: 0.95 shortname: 1.007_aceticacid--furan_0.95 geometry: NCIA_HB375x10:1.007_095 reference_value: -6.919 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.007 acetic acid ... furan 1.00 curve: 1.007 curve_name: acetic acid ... furan curve_x: 1.00 shortname: 1.007_aceticacid--furan_1.00 geometry: NCIA_HB375x10:1.007_100 reference_value: -7.110 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.007 acetic acid ... furan 1.05 curve: 1.007 curve_name: acetic acid ... furan curve_x: 1.05 shortname: 1.007_aceticacid--furan_1.05 geometry: NCIA_HB375x10:1.007_105 reference_value: -6.981 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.007 acetic acid ... furan 1.10 curve: 1.007 curve_name: acetic acid ... furan curve_x: 1.10 shortname: 1.007_aceticacid--furan_1.10 geometry: NCIA_HB375x10:1.007_110 reference_value: -6.659 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.007 acetic acid ... furan 1.25 curve: 1.007 curve_name: acetic acid ... furan curve_x: 1.25 shortname: 1.007_aceticacid--furan_1.25 geometry: NCIA_HB375x10:1.007_125 reference_value: -5.254 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.007 acetic acid ... furan 1.50 curve: 1.007 curve_name: acetic acid ... furan curve_x: 1.50 shortname: 1.007_aceticacid--furan_1.50 geometry: NCIA_HB375x10:1.007_150 reference_value: -3.139 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.007 acetic acid ... furan 2.00 curve: 1.007 curve_name: acetic acid ... furan curve_x: 2.00 shortname: 1.007_aceticacid--furan_2.00 geometry: NCIA_HB375x10:1.007_200 reference_value: -1.117 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.008 acetic acid ... methanol 0.80 curve: 1.008 curve_name: acetic acid ... methanol curve_x: 0.80 shortname: 1.008_aceticacid--methanol_0.80 geometry: NCIA_HB375x10:1.008_080 reference_value: -6.199 group: OH-O tags: "1HB,s66dimer,cluster020,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.008 acetic acid ... methanol 0.85 curve: 1.008 curve_name: acetic acid ... methanol curve_x: 0.85 shortname: 1.008_aceticacid--methanol_0.85 geometry: NCIA_HB375x10:1.008_085 reference_value: -9.221 group: OH-O tags: "1HB,s66dimer,cluster020,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.008 acetic acid ... methanol 0.90 curve: 1.008 curve_name: acetic acid ... methanol curve_x: 0.90 shortname: 1.008_aceticacid--methanol_0.90 geometry: NCIA_HB375x10:1.008_090 reference_value: -10.948 group: OH-O tags: "1HB,s66dimer,cluster020,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.008 acetic acid ... methanol 0.95 curve: 1.008 curve_name: acetic acid ... methanol curve_x: 0.95 shortname: 1.008_aceticacid--methanol_0.95 geometry: NCIA_HB375x10:1.008_095 reference_value: -11.783 group: OH-O tags: "1HB,s66dimer,cluster020,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.008 acetic acid ... methanol 1.00 curve: 1.008 curve_name: acetic acid ... methanol curve_x: 1.00 shortname: 1.008_aceticacid--methanol_1.00 geometry: NCIA_HB375x10:1.008_100 reference_value: -12.014 group: OH-O tags: "1HB,s66dimer,cluster020,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.008 acetic acid ... methanol 1.05 curve: 1.008 curve_name: acetic acid ... methanol curve_x: 1.05 shortname: 1.008_aceticacid--methanol_1.05 geometry: NCIA_HB375x10:1.008_105 reference_value: -11.843 group: OH-O tags: "1HB,s66dimer,cluster020,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.008 acetic acid ... methanol 1.10 curve: 1.008 curve_name: acetic acid ... methanol curve_x: 1.10 shortname: 1.008_aceticacid--methanol_1.10 geometry: NCIA_HB375x10:1.008_110 reference_value: -11.413 group: OH-O tags: "1HB,s66dimer,cluster020,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.008 acetic acid ... methanol 1.25 curve: 1.008 curve_name: acetic acid ... methanol curve_x: 1.25 shortname: 1.008_aceticacid--methanol_1.25 geometry: NCIA_HB375x10:1.008_125 reference_value: -9.428 group: OH-O tags: "1HB,s66dimer,cluster020,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.008 acetic acid ... methanol 1.50 curve: 1.008 curve_name: acetic acid ... methanol curve_x: 1.50 shortname: 1.008_aceticacid--methanol_1.50 geometry: NCIA_HB375x10:1.008_150 reference_value: -6.090 group: OH-O tags: "1HB,s66dimer,cluster020,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.008 acetic acid ... methanol 2.00 curve: 1.008 curve_name: acetic acid ... methanol curve_x: 2.00 shortname: 1.008_aceticacid--methanol_2.00 geometry: NCIA_HB375x10:1.008_200 reference_value: -2.360 group: OH-O tags: "1HB,s66dimer,cluster020,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.009 acetic acid ... methylacetate 0.80 curve: 1.009 curve_name: acetic acid ... methylacetate curve_x: 0.80 shortname: 1.009_aceticacid--methylacetate_0.80 geometry: NCIA_HB375x10:1.009_080 reference_value: -4.721 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.009 acetic acid ... methylacetate 0.85 curve: 1.009 curve_name: acetic acid ... methylacetate curve_x: 0.85 shortname: 1.009_aceticacid--methylacetate_0.85 geometry: NCIA_HB375x10:1.009_085 reference_value: -7.857 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.009 acetic acid ... methylacetate 0.90 curve: 1.009 curve_name: acetic acid ... methylacetate curve_x: 0.90 shortname: 1.009_aceticacid--methylacetate_0.90 geometry: NCIA_HB375x10:1.009_090 reference_value: -9.675 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.009 acetic acid ... methylacetate 0.95 curve: 1.009 curve_name: acetic acid ... methylacetate curve_x: 0.95 shortname: 1.009_aceticacid--methylacetate_0.95 geometry: NCIA_HB375x10:1.009_095 reference_value: -10.587 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.009 acetic acid ... methylacetate 1.00 curve: 1.009 curve_name: acetic acid ... methylacetate curve_x: 1.00 shortname: 1.009_aceticacid--methylacetate_1.00 geometry: NCIA_HB375x10:1.009_100 reference_value: -10.885 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.009 acetic acid ... methylacetate 1.05 curve: 1.009 curve_name: acetic acid ... methylacetate curve_x: 1.05 shortname: 1.009_aceticacid--methylacetate_1.05 geometry: NCIA_HB375x10:1.009_105 reference_value: -10.775 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.009 acetic acid ... methylacetate 1.10 curve: 1.009 curve_name: acetic acid ... methylacetate curve_x: 1.10 shortname: 1.009_aceticacid--methylacetate_1.10 geometry: NCIA_HB375x10:1.009_110 reference_value: -10.404 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.009 acetic acid ... methylacetate 1.25 curve: 1.009 curve_name: acetic acid ... methylacetate curve_x: 1.25 shortname: 1.009_aceticacid--methylacetate_1.25 geometry: NCIA_HB375x10:1.009_125 reference_value: -8.605 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.009 acetic acid ... methylacetate 1.50 curve: 1.009 curve_name: acetic acid ... methylacetate curve_x: 1.50 shortname: 1.009_aceticacid--methylacetate_1.50 geometry: NCIA_HB375x10:1.009_150 reference_value: -5.592 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.009 acetic acid ... methylacetate 2.00 curve: 1.009 curve_name: acetic acid ... methylacetate curve_x: 2.00 shortname: 1.009_aceticacid--methylacetate_2.00 geometry: NCIA_HB375x10:1.009_200 reference_value: -2.305 group: OH-O tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.010 acetic acid ... methylcyanate 0.80 curve: 1.010 curve_name: acetic acid ... methylcyanate curve_x: 0.80 shortname: 1.010_aceticacid--methylcyanate_0.80 geometry: NCIA_HB375x10:1.010_080 reference_value: -1.631 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.010 acetic acid ... methylcyanate 0.85 curve: 1.010 curve_name: acetic acid ... methylcyanate curve_x: 0.85 shortname: 1.010_aceticacid--methylcyanate_0.85 geometry: NCIA_HB375x10:1.010_085 reference_value: -4.110 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.010 acetic acid ... methylcyanate 0.90 curve: 1.010 curve_name: acetic acid ... methylcyanate curve_x: 0.90 shortname: 1.010_aceticacid--methylcyanate_0.90 geometry: NCIA_HB375x10:1.010_090 reference_value: -5.485 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.010 acetic acid ... methylcyanate 0.95 curve: 1.010 curve_name: acetic acid ... methylcyanate curve_x: 0.95 shortname: 1.010_aceticacid--methylcyanate_0.95 geometry: NCIA_HB375x10:1.010_095 reference_value: -6.129 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.010 acetic acid ... methylcyanate 1.00 curve: 1.010 curve_name: acetic acid ... methylcyanate curve_x: 1.00 shortname: 1.010_aceticacid--methylcyanate_1.00 geometry: NCIA_HB375x10:1.010_100 reference_value: -6.303 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.010 acetic acid ... methylcyanate 1.05 curve: 1.010 curve_name: acetic acid ... methylcyanate curve_x: 1.05 shortname: 1.010_aceticacid--methylcyanate_1.05 geometry: NCIA_HB375x10:1.010_105 reference_value: -6.183 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.010 acetic acid ... methylcyanate 1.10 curve: 1.010 curve_name: acetic acid ... methylcyanate curve_x: 1.10 shortname: 1.010_aceticacid--methylcyanate_1.10 geometry: NCIA_HB375x10:1.010_110 reference_value: -5.890 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.010 acetic acid ... methylcyanate 1.25 curve: 1.010 curve_name: acetic acid ... methylcyanate curve_x: 1.25 shortname: 1.010_aceticacid--methylcyanate_1.25 geometry: NCIA_HB375x10:1.010_125 reference_value: -4.646 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.010 acetic acid ... methylcyanate 1.50 curve: 1.010 curve_name: acetic acid ... methylcyanate curve_x: 1.50 shortname: 1.010_aceticacid--methylcyanate_1.50 geometry: NCIA_HB375x10:1.010_150 reference_value: -2.841 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.010 acetic acid ... methylcyanate 2.00 curve: 1.010 curve_name: acetic acid ... methylcyanate curve_x: 2.00 shortname: 1.010_aceticacid--methylcyanate_2.00 geometry: NCIA_HB375x10:1.010_200 reference_value: -1.163 group: OH-O tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.011 acetic acid ... nitromethane 0.80 curve: 1.011 curve_name: acetic acid ... nitromethane curve_x: 0.80 shortname: 1.011_aceticacid--nitromethane_0.80 geometry: NCIA_HB375x10:1.011_080 reference_value: -4.016 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.011 acetic acid ... nitromethane 0.85 curve: 1.011 curve_name: acetic acid ... nitromethane curve_x: 0.85 shortname: 1.011_aceticacid--nitromethane_0.85 geometry: NCIA_HB375x10:1.011_085 reference_value: -6.739 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.011 acetic acid ... nitromethane 0.90 curve: 1.011 curve_name: acetic acid ... nitromethane curve_x: 0.90 shortname: 1.011_aceticacid--nitromethane_0.90 geometry: NCIA_HB375x10:1.011_090 reference_value: -8.252 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.011 acetic acid ... nitromethane 0.95 curve: 1.011 curve_name: acetic acid ... nitromethane curve_x: 0.95 shortname: 1.011_aceticacid--nitromethane_0.95 geometry: NCIA_HB375x10:1.011_095 reference_value: -8.950 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.011 acetic acid ... nitromethane 1.00 curve: 1.011 curve_name: acetic acid ... nitromethane curve_x: 1.00 shortname: 1.011_aceticacid--nitromethane_1.00 geometry: NCIA_HB375x10:1.011_100 reference_value: -9.112 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.011 acetic acid ... nitromethane 1.05 curve: 1.011 curve_name: acetic acid ... nitromethane curve_x: 1.05 shortname: 1.011_aceticacid--nitromethane_1.05 geometry: NCIA_HB375x10:1.011_105 reference_value: -8.932 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.011 acetic acid ... nitromethane 1.10 curve: 1.011 curve_name: acetic acid ... nitromethane curve_x: 1.10 shortname: 1.011_aceticacid--nitromethane_1.10 geometry: NCIA_HB375x10:1.011_110 reference_value: -8.541 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.011 acetic acid ... nitromethane 1.25 curve: 1.011 curve_name: acetic acid ... nitromethane curve_x: 1.25 shortname: 1.011_aceticacid--nitromethane_1.25 geometry: NCIA_HB375x10:1.011_125 reference_value: -6.888 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.011 acetic acid ... nitromethane 1.50 curve: 1.011 curve_name: acetic acid ... nitromethane curve_x: 1.50 shortname: 1.011_aceticacid--nitromethane_1.50 geometry: NCIA_HB375x10:1.011_150 reference_value: -4.363 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.011 acetic acid ... nitromethane 2.00 curve: 1.011 curve_name: acetic acid ... nitromethane curve_x: 2.00 shortname: 1.011_aceticacid--nitromethane_2.00 geometry: NCIA_HB375x10:1.011_200 reference_value: -1.795 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.012 acetic acid ... nitrosomethane 0.80 curve: 1.012 curve_name: acetic acid ... nitrosomethane curve_x: 0.80 shortname: 1.012_aceticacid--nitrosomethane_0.80 geometry: NCIA_HB375x10:1.012_080 reference_value: -1.479 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.012 acetic acid ... nitrosomethane 0.85 curve: 1.012 curve_name: acetic acid ... nitrosomethane curve_x: 0.85 shortname: 1.012_aceticacid--nitrosomethane_0.85 geometry: NCIA_HB375x10:1.012_085 reference_value: -4.118 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.012 acetic acid ... nitrosomethane 0.90 curve: 1.012 curve_name: acetic acid ... nitrosomethane curve_x: 0.90 shortname: 1.012_aceticacid--nitrosomethane_0.90 geometry: NCIA_HB375x10:1.012_090 reference_value: -5.629 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.012 acetic acid ... nitrosomethane 0.95 curve: 1.012 curve_name: acetic acid ... nitrosomethane curve_x: 0.95 shortname: 1.012_aceticacid--nitrosomethane_0.95 geometry: NCIA_HB375x10:1.012_095 reference_value: -6.385 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.012 acetic acid ... nitrosomethane 1.00 curve: 1.012 curve_name: acetic acid ... nitrosomethane curve_x: 1.00 shortname: 1.012_aceticacid--nitrosomethane_1.00 geometry: NCIA_HB375x10:1.012_100 reference_value: -6.643 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.012 acetic acid ... nitrosomethane 1.05 curve: 1.012 curve_name: acetic acid ... nitrosomethane curve_x: 1.05 shortname: 1.012_aceticacid--nitrosomethane_1.05 geometry: NCIA_HB375x10:1.012_105 reference_value: -6.583 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.012 acetic acid ... nitrosomethane 1.10 curve: 1.012 curve_name: acetic acid ... nitrosomethane curve_x: 1.10 shortname: 1.012_aceticacid--nitrosomethane_1.10 geometry: NCIA_HB375x10:1.012_110 reference_value: -6.327 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.012 acetic acid ... nitrosomethane 1.25 curve: 1.012 curve_name: acetic acid ... nitrosomethane curve_x: 1.25 shortname: 1.012_aceticacid--nitrosomethane_1.25 geometry: NCIA_HB375x10:1.012_125 reference_value: -5.092 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.012 acetic acid ... nitrosomethane 1.50 curve: 1.012 curve_name: acetic acid ... nitrosomethane curve_x: 1.50 shortname: 1.012_aceticacid--nitrosomethane_1.50 geometry: NCIA_HB375x10:1.012_150 reference_value: -3.141 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.012 acetic acid ... nitrosomethane 2.00 curve: 1.012 curve_name: acetic acid ... nitrosomethane curve_x: 2.00 shortname: 1.012_aceticacid--nitrosomethane_2.00 geometry: NCIA_HB375x10:1.012_200 reference_value: -1.211 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.013 acetic acid ... N-methylacetamide 0.80 curve: 1.013 curve_name: acetic acid ... N-methylacetamide curve_x: 0.80 shortname: 1.013_aceticacid--Nmethylacetamide_0.80 geometry: NCIA_HB375x10:1.013_080 reference_value: -6.870 group: OH-O tags: "1HB,s66dimer,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.013 acetic acid ... N-methylacetamide 0.85 curve: 1.013 curve_name: acetic acid ... N-methylacetamide curve_x: 0.85 shortname: 1.013_aceticacid--Nmethylacetamide_0.85 geometry: NCIA_HB375x10:1.013_085 reference_value: -10.232 group: OH-O tags: "1HB,s66dimer,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.013 acetic acid ... N-methylacetamide 0.90 curve: 1.013 curve_name: acetic acid ... N-methylacetamide curve_x: 0.90 shortname: 1.013_aceticacid--Nmethylacetamide_0.90 geometry: NCIA_HB375x10:1.013_090 reference_value: -12.184 group: OH-O tags: "1HB,s66dimer,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.013 acetic acid ... N-methylacetamide 0.95 curve: 1.013 curve_name: acetic acid ... N-methylacetamide curve_x: 0.95 shortname: 1.013_aceticacid--Nmethylacetamide_0.95 geometry: NCIA_HB375x10:1.013_095 reference_value: -13.160 group: OH-O tags: "1HB,s66dimer,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.013 acetic acid ... N-methylacetamide 1.00 curve: 1.013 curve_name: acetic acid ... N-methylacetamide curve_x: 1.00 shortname: 1.013_aceticacid--Nmethylacetamide_1.00 geometry: NCIA_HB375x10:1.013_100 reference_value: -13.470 group: OH-O tags: "1HB,s66dimer,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.013 acetic acid ... N-methylacetamide 1.05 curve: 1.013 curve_name: acetic acid ... N-methylacetamide curve_x: 1.05 shortname: 1.013_aceticacid--Nmethylacetamide_1.05 geometry: NCIA_HB375x10:1.013_105 reference_value: -13.331 group: OH-O tags: "1HB,s66dimer,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.013 acetic acid ... N-methylacetamide 1.10 curve: 1.013 curve_name: acetic acid ... N-methylacetamide curve_x: 1.10 shortname: 1.013_aceticacid--Nmethylacetamide_1.10 geometry: NCIA_HB375x10:1.013_110 reference_value: -12.901 group: OH-O tags: "1HB,s66dimer,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.013 acetic acid ... N-methylacetamide 1.25 curve: 1.013 curve_name: acetic acid ... N-methylacetamide curve_x: 1.25 shortname: 1.013_aceticacid--Nmethylacetamide_1.25 geometry: NCIA_HB375x10:1.013_125 reference_value: -10.815 group: OH-O tags: "1HB,s66dimer,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.013 acetic acid ... N-methylacetamide 1.50 curve: 1.013 curve_name: acetic acid ... N-methylacetamide curve_x: 1.50 shortname: 1.013_aceticacid--Nmethylacetamide_1.50 geometry: NCIA_HB375x10:1.013_150 reference_value: -7.229 group: OH-O tags: "1HB,s66dimer,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.013 acetic acid ... N-methylacetamide 2.00 curve: 1.013 curve_name: acetic acid ... N-methylacetamide curve_x: 2.00 shortname: 1.013_aceticacid--Nmethylacetamide_2.00 geometry: NCIA_HB375x10:1.013_200 reference_value: -3.123 group: OH-O tags: "1HB,s66dimer,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.014 acetic acid ... water 0.80 curve: 1.014 curve_name: acetic acid ... water curve_x: 0.80 shortname: 1.014_aceticacid--water_0.80 geometry: NCIA_HB375x10:1.014_080 reference_value: -5.511 group: OH-O tags: "1HB,s66dimer,cluster050,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.014 acetic acid ... water 0.85 curve: 1.014 curve_name: acetic acid ... water curve_x: 0.85 shortname: 1.014_aceticacid--water_0.85 geometry: NCIA_HB375x10:1.014_085 reference_value: -8.439 group: OH-O tags: "1HB,s66dimer,cluster050,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.014 acetic acid ... water 0.90 curve: 1.014 curve_name: acetic acid ... water curve_x: 0.90 shortname: 1.014_aceticacid--water_0.90 geometry: NCIA_HB375x10:1.014_090 reference_value: -10.111 group: OH-O tags: "1HB,s66dimer,cluster050,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.014 acetic acid ... water 0.95 curve: 1.014 curve_name: acetic acid ... water curve_x: 0.95 shortname: 1.014_aceticacid--water_0.95 geometry: NCIA_HB375x10:1.014_095 reference_value: -10.924 group: OH-O tags: "1HB,s66dimer,cluster050,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.014 acetic acid ... water 1.00 curve: 1.014 curve_name: acetic acid ... water curve_x: 1.00 shortname: 1.014_aceticacid--water_1.00 geometry: NCIA_HB375x10:1.014_100 reference_value: -11.155 group: OH-O tags: "1HB,s66dimer,cluster050,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.014 acetic acid ... water 1.05 curve: 1.014 curve_name: acetic acid ... water curve_x: 1.05 shortname: 1.014_aceticacid--water_1.05 geometry: NCIA_HB375x10:1.014_105 reference_value: -11.001 group: OH-O tags: "1HB,s66dimer,cluster050,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.014 acetic acid ... water 1.10 curve: 1.014 curve_name: acetic acid ... water curve_x: 1.10 shortname: 1.014_aceticacid--water_1.10 geometry: NCIA_HB375x10:1.014_110 reference_value: -10.602 group: OH-O tags: "1HB,s66dimer,cluster050,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.014 acetic acid ... water 1.25 curve: 1.014 curve_name: acetic acid ... water curve_x: 1.25 shortname: 1.014_aceticacid--water_1.25 geometry: NCIA_HB375x10:1.014_125 reference_value: -8.747 group: OH-O tags: "1HB,s66dimer,cluster050,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.014 acetic acid ... water 1.50 curve: 1.014 curve_name: acetic acid ... water curve_x: 1.50 shortname: 1.014_aceticacid--water_1.50 geometry: NCIA_HB375x10:1.014_150 reference_value: -5.634 group: OH-O tags: "1HB,s66dimer,cluster050,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.014 acetic acid ... water 2.00 curve: 1.014 curve_name: acetic acid ... water curve_x: 2.00 shortname: 1.014_aceticacid--water_2.00 geometry: NCIA_HB375x10:1.014_200 reference_value: -2.177 group: OH-O tags: "1HB,s66dimer,cluster050,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.015 methanol ... acetaldehyde 0.80 curve: 1.015 curve_name: methanol ... acetaldehyde curve_x: 0.80 shortname: 1.015_methanol--acetaldehyde_0.80 geometry: NCIA_HB375x10:1.015_080 reference_value: -2.387 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.015 methanol ... acetaldehyde 0.85 curve: 1.015 curve_name: methanol ... acetaldehyde curve_x: 0.85 shortname: 1.015_methanol--acetaldehyde_0.85 geometry: NCIA_HB375x10:1.015_085 reference_value: -4.566 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.015 methanol ... acetaldehyde 0.90 curve: 1.015 curve_name: methanol ... acetaldehyde curve_x: 0.90 shortname: 1.015_methanol--acetaldehyde_0.90 geometry: NCIA_HB375x10:1.015_090 reference_value: -5.796 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.015 methanol ... acetaldehyde 0.95 curve: 1.015 curve_name: methanol ... acetaldehyde curve_x: 0.95 shortname: 1.015_methanol--acetaldehyde_0.95 geometry: NCIA_HB375x10:1.015_095 reference_value: -6.388 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.015 methanol ... acetaldehyde 1.00 curve: 1.015 curve_name: methanol ... acetaldehyde curve_x: 1.00 shortname: 1.015_methanol--acetaldehyde_1.00 geometry: NCIA_HB375x10:1.015_100 reference_value: -6.559 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.015 methanol ... acetaldehyde 1.05 curve: 1.015 curve_name: methanol ... acetaldehyde curve_x: 1.05 shortname: 1.015_methanol--acetaldehyde_1.05 geometry: NCIA_HB375x10:1.015_105 reference_value: -6.460 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.015 methanol ... acetaldehyde 1.10 curve: 1.015 curve_name: methanol ... acetaldehyde curve_x: 1.10 shortname: 1.015_methanol--acetaldehyde_1.10 geometry: NCIA_HB375x10:1.015_110 reference_value: -6.195 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.015 methanol ... acetaldehyde 1.25 curve: 1.015 curve_name: methanol ... acetaldehyde curve_x: 1.25 shortname: 1.015_methanol--acetaldehyde_1.25 geometry: NCIA_HB375x10:1.015_125 reference_value: -5.004 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.015 methanol ... acetaldehyde 1.50 curve: 1.015 curve_name: methanol ... acetaldehyde curve_x: 1.50 shortname: 1.015_methanol--acetaldehyde_1.50 geometry: NCIA_HB375x10:1.015_150 reference_value: -3.137 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.015 methanol ... acetaldehyde 2.00 curve: 1.015 curve_name: methanol ... acetaldehyde curve_x: 2.00 shortname: 1.015_methanol--acetaldehyde_2.00 geometry: NCIA_HB375x10:1.015_200 reference_value: -1.250 group: OH-O tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.016 methanol ... acetamide 0.80 curve: 1.016 curve_name: methanol ... acetamide curve_x: 0.80 shortname: 1.016_methanol--acetamide_0.80 geometry: NCIA_HB375x10:1.016_080 reference_value: -3.259 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.016 methanol ... acetamide 0.85 curve: 1.016 curve_name: methanol ... acetamide curve_x: 0.85 shortname: 1.016_methanol--acetamide_0.85 geometry: NCIA_HB375x10:1.016_085 reference_value: -5.704 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.016 methanol ... acetamide 0.90 curve: 1.016 curve_name: methanol ... acetamide curve_x: 0.90 shortname: 1.016_methanol--acetamide_0.90 geometry: NCIA_HB375x10:1.016_090 reference_value: -7.099 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.016 methanol ... acetamide 0.95 curve: 1.016 curve_name: methanol ... acetamide curve_x: 0.95 shortname: 1.016_methanol--acetamide_0.95 geometry: NCIA_HB375x10:1.016_095 reference_value: -7.784 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.016 methanol ... acetamide 1.00 curve: 1.016 curve_name: methanol ... acetamide curve_x: 1.00 shortname: 1.016_methanol--acetamide_1.00 geometry: NCIA_HB375x10:1.016_100 reference_value: -7.993 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.016 methanol ... acetamide 1.05 curve: 1.016 curve_name: methanol ... acetamide curve_x: 1.05 shortname: 1.016_methanol--acetamide_1.05 geometry: NCIA_HB375x10:1.016_105 reference_value: -7.892 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.016 methanol ... acetamide 1.10 curve: 1.016 curve_name: methanol ... acetamide curve_x: 1.10 shortname: 1.016_methanol--acetamide_1.10 geometry: NCIA_HB375x10:1.016_110 reference_value: -7.596 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.016 methanol ... acetamide 1.25 curve: 1.016 curve_name: methanol ... acetamide curve_x: 1.25 shortname: 1.016_methanol--acetamide_1.25 geometry: NCIA_HB375x10:1.016_125 reference_value: -6.225 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.016 methanol ... acetamide 1.50 curve: 1.016 curve_name: methanol ... acetamide curve_x: 1.50 shortname: 1.016_methanol--acetamide_1.50 geometry: NCIA_HB375x10:1.016_150 reference_value: -3.996 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.016 methanol ... acetamide 2.00 curve: 1.016 curve_name: methanol ... acetamide curve_x: 2.00 shortname: 1.016_methanol--acetamide_2.00 geometry: NCIA_HB375x10:1.016_200 reference_value: -1.640 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.017 methanol ... acetic acid 0.80 curve: 1.017 curve_name: methanol ... acetic acid curve_x: 0.80 shortname: 1.017_methanol--aceticacid_0.80 geometry: NCIA_HB375x10:1.017_080 reference_value: -2.359 group: OH-O tags: "1HB,s66dimer,cluster050,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.017 methanol ... acetic acid 0.85 curve: 1.017 curve_name: methanol ... acetic acid curve_x: 0.85 shortname: 1.017_methanol--aceticacid_0.85 geometry: NCIA_HB375x10:1.017_085 reference_value: -4.616 group: OH-O tags: "1HB,s66dimer,cluster050,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.017 methanol ... acetic acid 0.90 curve: 1.017 curve_name: methanol ... acetic acid curve_x: 0.90 shortname: 1.017_methanol--aceticacid_0.90 geometry: NCIA_HB375x10:1.017_090 reference_value: -5.892 group: OH-O tags: "1HB,s66dimer,cluster050,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.017 methanol ... acetic acid 0.95 curve: 1.017 curve_name: methanol ... acetic acid curve_x: 0.95 shortname: 1.017_methanol--aceticacid_0.95 geometry: NCIA_HB375x10:1.017_095 reference_value: -6.510 group: OH-O tags: "1HB,s66dimer,cluster050,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.017 methanol ... acetic acid 1.00 curve: 1.017 curve_name: methanol ... acetic acid curve_x: 1.00 shortname: 1.017_methanol--aceticacid_1.00 geometry: NCIA_HB375x10:1.017_100 reference_value: -6.691 group: OH-O tags: "1HB,s66dimer,cluster050,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.017 methanol ... acetic acid 1.05 curve: 1.017 curve_name: methanol ... acetic acid curve_x: 1.05 shortname: 1.017_methanol--aceticacid_1.05 geometry: NCIA_HB375x10:1.017_105 reference_value: -6.593 group: OH-O tags: "1HB,s66dimer,cluster050,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.017 methanol ... acetic acid 1.10 curve: 1.017 curve_name: methanol ... acetic acid curve_x: 1.10 shortname: 1.017_methanol--aceticacid_1.10 geometry: NCIA_HB375x10:1.017_110 reference_value: -6.322 group: OH-O tags: "1HB,s66dimer,cluster050,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.017 methanol ... acetic acid 1.25 curve: 1.017 curve_name: methanol ... acetic acid curve_x: 1.25 shortname: 1.017_methanol--aceticacid_1.25 geometry: NCIA_HB375x10:1.017_125 reference_value: -5.097 group: OH-O tags: "1HB,s66dimer,cluster050,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.017 methanol ... acetic acid 1.50 curve: 1.017 curve_name: methanol ... acetic acid curve_x: 1.50 shortname: 1.017_methanol--aceticacid_1.50 geometry: NCIA_HB375x10:1.017_150 reference_value: -3.174 group: OH-O tags: "1HB,s66dimer,cluster050,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.017 methanol ... acetic acid 2.00 curve: 1.017 curve_name: methanol ... acetic acid curve_x: 2.00 shortname: 1.017_methanol--aceticacid_2.00 geometry: NCIA_HB375x10:1.017_200 reference_value: -1.238 group: OH-O tags: "1HB,s66dimer,cluster050,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.018 methanol ... acetone 0.80 curve: 1.018 curve_name: methanol ... acetone curve_x: 0.80 shortname: 1.018_methanol--acetone_0.80 geometry: NCIA_HB375x10:1.018_080 reference_value: -2.579 group: OH-O tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.018 methanol ... acetone 0.85 curve: 1.018 curve_name: methanol ... acetone curve_x: 0.85 shortname: 1.018_methanol--acetone_0.85 geometry: NCIA_HB375x10:1.018_085 reference_value: -4.873 group: OH-O tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.018 methanol ... acetone 0.90 curve: 1.018 curve_name: methanol ... acetone curve_x: 0.90 shortname: 1.018_methanol--acetone_0.90 geometry: NCIA_HB375x10:1.018_090 reference_value: -6.179 group: OH-O tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.018 methanol ... acetone 0.95 curve: 1.018 curve_name: methanol ... acetone curve_x: 0.95 shortname: 1.018_methanol--acetone_0.95 geometry: NCIA_HB375x10:1.018_095 reference_value: -6.816 group: OH-O tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.018 methanol ... acetone 1.00 curve: 1.018 curve_name: methanol ... acetone curve_x: 1.00 shortname: 1.018_methanol--acetone_1.00 geometry: NCIA_HB375x10:1.018_100 reference_value: -7.013 group: OH-O tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.018 methanol ... acetone 1.05 curve: 1.018 curve_name: methanol ... acetone curve_x: 1.05 shortname: 1.018_methanol--acetone_1.05 geometry: NCIA_HB375x10:1.018_105 reference_value: -6.922 group: OH-O tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.018 methanol ... acetone 1.10 curve: 1.018 curve_name: methanol ... acetone curve_x: 1.10 shortname: 1.018_methanol--acetone_1.10 geometry: NCIA_HB375x10:1.018_110 reference_value: -6.654 group: OH-O tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.018 methanol ... acetone 1.25 curve: 1.018 curve_name: methanol ... acetone curve_x: 1.25 shortname: 1.018_methanol--acetone_1.25 geometry: NCIA_HB375x10:1.018_125 reference_value: -5.415 group: OH-O tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.018 methanol ... acetone 1.50 curve: 1.018 curve_name: methanol ... acetone curve_x: 1.50 shortname: 1.018_methanol--acetone_1.50 geometry: NCIA_HB375x10:1.018_150 reference_value: -3.435 group: OH-O tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.018 methanol ... acetone 2.00 curve: 1.018 curve_name: methanol ... acetone curve_x: 2.00 shortname: 1.018_methanol--acetone_2.00 geometry: NCIA_HB375x10:1.018_200 reference_value: -1.393 group: OH-O tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.019 methanol ... dimethylcarbonate 0.80 curve: 1.019 curve_name: methanol ... dimethylcarbonate curve_x: 0.80 shortname: 1.019_methanol--dimethylcarbonate_0.80 geometry: NCIA_HB375x10:1.019_080 reference_value: -3.083 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.019 methanol ... dimethylcarbonate 0.85 curve: 1.019 curve_name: methanol ... dimethylcarbonate curve_x: 0.85 shortname: 1.019_methanol--dimethylcarbonate_0.85 geometry: NCIA_HB375x10:1.019_085 reference_value: -5.317 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.019 methanol ... dimethylcarbonate 0.90 curve: 1.019 curve_name: methanol ... dimethylcarbonate curve_x: 0.90 shortname: 1.019_methanol--dimethylcarbonate_0.90 geometry: NCIA_HB375x10:1.019_090 reference_value: -6.578 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.019 methanol ... dimethylcarbonate 0.95 curve: 1.019 curve_name: methanol ... dimethylcarbonate curve_x: 0.95 shortname: 1.019_methanol--dimethylcarbonate_0.95 geometry: NCIA_HB375x10:1.019_095 reference_value: -7.184 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.019 methanol ... dimethylcarbonate 1.00 curve: 1.019 curve_name: methanol ... dimethylcarbonate curve_x: 1.00 shortname: 1.019_methanol--dimethylcarbonate_1.00 geometry: NCIA_HB375x10:1.019_100 reference_value: -7.356 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.019 methanol ... dimethylcarbonate 1.05 curve: 1.019 curve_name: methanol ... dimethylcarbonate curve_x: 1.05 shortname: 1.019_methanol--dimethylcarbonate_1.05 geometry: NCIA_HB375x10:1.019_105 reference_value: -7.246 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.019 methanol ... dimethylcarbonate 1.10 curve: 1.019 curve_name: methanol ... dimethylcarbonate curve_x: 1.10 shortname: 1.019_methanol--dimethylcarbonate_1.10 geometry: NCIA_HB375x10:1.019_110 reference_value: -6.963 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.019 methanol ... dimethylcarbonate 1.25 curve: 1.019 curve_name: methanol ... dimethylcarbonate curve_x: 1.25 shortname: 1.019_methanol--dimethylcarbonate_1.25 geometry: NCIA_HB375x10:1.019_125 reference_value: -5.689 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.019 methanol ... dimethylcarbonate 1.50 curve: 1.019 curve_name: methanol ... dimethylcarbonate curve_x: 1.50 shortname: 1.019_methanol--dimethylcarbonate_1.50 geometry: NCIA_HB375x10:1.019_150 reference_value: -3.657 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.019 methanol ... dimethylcarbonate 2.00 curve: 1.019 curve_name: methanol ... dimethylcarbonate curve_x: 2.00 shortname: 1.019_methanol--dimethylcarbonate_2.00 geometry: NCIA_HB375x10:1.019_200 reference_value: -1.513 group: OH-O tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.020 methanol ... dimethylether 0.80 curve: 1.020 curve_name: methanol ... dimethylether curve_x: 0.80 shortname: 1.020_methanol--dimethylether_0.80 geometry: NCIA_HB375x10:1.020_080 reference_value: -1.864 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.020 methanol ... dimethylether 0.85 curve: 1.020 curve_name: methanol ... dimethylether curve_x: 0.85 shortname: 1.020_methanol--dimethylether_0.85 geometry: NCIA_HB375x10:1.020_085 reference_value: -4.069 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.020 methanol ... dimethylether 0.90 curve: 1.020 curve_name: methanol ... dimethylether curve_x: 0.90 shortname: 1.020_methanol--dimethylether_0.90 geometry: NCIA_HB375x10:1.020_090 reference_value: -5.305 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.020 methanol ... dimethylether 0.95 curve: 1.020 curve_name: methanol ... dimethylether curve_x: 0.95 shortname: 1.020_methanol--dimethylether_0.95 geometry: NCIA_HB375x10:1.020_095 reference_value: -5.894 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.020 methanol ... dimethylether 1.00 curve: 1.020 curve_name: methanol ... dimethylether curve_x: 1.00 shortname: 1.020_methanol--dimethylether_1.00 geometry: NCIA_HB375x10:1.020_100 reference_value: -6.058 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.020 methanol ... dimethylether 1.05 curve: 1.020 curve_name: methanol ... dimethylether curve_x: 1.05 shortname: 1.020_methanol--dimethylether_1.05 geometry: NCIA_HB375x10:1.020_105 reference_value: -5.952 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.020 methanol ... dimethylether 1.10 curve: 1.020 curve_name: methanol ... dimethylether curve_x: 1.10 shortname: 1.020_methanol--dimethylether_1.10 geometry: NCIA_HB375x10:1.020_110 reference_value: -5.684 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.020 methanol ... dimethylether 1.25 curve: 1.020 curve_name: methanol ... dimethylether curve_x: 1.25 shortname: 1.020_methanol--dimethylether_1.25 geometry: NCIA_HB375x10:1.020_125 reference_value: -4.506 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.020 methanol ... dimethylether 1.50 curve: 1.020 curve_name: methanol ... dimethylether curve_x: 1.50 shortname: 1.020_methanol--dimethylether_1.50 geometry: NCIA_HB375x10:1.020_150 reference_value: -2.726 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.020 methanol ... dimethylether 2.00 curve: 1.020 curve_name: methanol ... dimethylether curve_x: 2.00 shortname: 1.020_methanol--dimethylether_2.00 geometry: NCIA_HB375x10:1.020_200 reference_value: -1.023 group: OH-O tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.021 methanol ... dimethylperoxide 0.80 curve: 1.021 curve_name: methanol ... dimethylperoxide curve_x: 0.80 shortname: 1.021_methanol--dimethylperoxide_0.80 geometry: NCIA_HB375x10:1.021_080 reference_value: -1.994 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.021 methanol ... dimethylperoxide 0.85 curve: 1.021 curve_name: methanol ... dimethylperoxide curve_x: 0.85 shortname: 1.021_methanol--dimethylperoxide_0.85 geometry: NCIA_HB375x10:1.021_085 reference_value: -4.062 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.021 methanol ... dimethylperoxide 0.90 curve: 1.021 curve_name: methanol ... dimethylperoxide curve_x: 0.90 shortname: 1.021_methanol--dimethylperoxide_0.90 geometry: NCIA_HB375x10:1.021_090 reference_value: -5.199 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.021 methanol ... dimethylperoxide 0.95 curve: 1.021 curve_name: methanol ... dimethylperoxide curve_x: 0.95 shortname: 1.021_methanol--dimethylperoxide_0.95 geometry: NCIA_HB375x10:1.021_095 reference_value: -5.718 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.021 methanol ... dimethylperoxide 1.00 curve: 1.021 curve_name: methanol ... dimethylperoxide curve_x: 1.00 shortname: 1.021_methanol--dimethylperoxide_1.00 geometry: NCIA_HB375x10:1.021_100 reference_value: -5.837 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.021 methanol ... dimethylperoxide 1.05 curve: 1.021 curve_name: methanol ... dimethylperoxide curve_x: 1.05 shortname: 1.021_methanol--dimethylperoxide_1.05 geometry: NCIA_HB375x10:1.021_105 reference_value: -5.705 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.021 methanol ... dimethylperoxide 1.10 curve: 1.021 curve_name: methanol ... dimethylperoxide curve_x: 1.10 shortname: 1.021_methanol--dimethylperoxide_1.10 geometry: NCIA_HB375x10:1.021_110 reference_value: -5.423 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.021 methanol ... dimethylperoxide 1.25 curve: 1.021 curve_name: methanol ... dimethylperoxide curve_x: 1.25 shortname: 1.021_methanol--dimethylperoxide_1.25 geometry: NCIA_HB375x10:1.021_125 reference_value: -4.254 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.021 methanol ... dimethylperoxide 1.50 curve: 1.021 curve_name: methanol ... dimethylperoxide curve_x: 1.50 shortname: 1.021_methanol--dimethylperoxide_1.50 geometry: NCIA_HB375x10:1.021_150 reference_value: -2.534 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.021 methanol ... dimethylperoxide 2.00 curve: 1.021 curve_name: methanol ... dimethylperoxide curve_x: 2.00 shortname: 1.021_methanol--dimethylperoxide_2.00 geometry: NCIA_HB375x10:1.021_200 reference_value: -0.914 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.022 methanol ... furan 0.80 curve: 1.022 curve_name: methanol ... furan curve_x: 0.80 shortname: 1.022_methanol--furan_0.80 geometry: NCIA_HB375x10:1.022_080 reference_value: -0.770 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.022 methanol ... furan 0.85 curve: 1.022 curve_name: methanol ... furan curve_x: 0.85 shortname: 1.022_methanol--furan_0.85 geometry: NCIA_HB375x10:1.022_085 reference_value: -2.538 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.022 methanol ... furan 0.90 curve: 1.022 curve_name: methanol ... furan curve_x: 0.90 shortname: 1.022_methanol--furan_0.90 geometry: NCIA_HB375x10:1.022_090 reference_value: -3.495 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.022 methanol ... furan 0.95 curve: 1.022 curve_name: methanol ... furan curve_x: 0.95 shortname: 1.022_methanol--furan_0.95 geometry: NCIA_HB375x10:1.022_095 reference_value: -3.925 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.022 methanol ... furan 1.00 curve: 1.022 curve_name: methanol ... furan curve_x: 1.00 shortname: 1.022_methanol--furan_1.00 geometry: NCIA_HB375x10:1.022_100 reference_value: -4.022 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.022 methanol ... furan 1.05 curve: 1.022 curve_name: methanol ... furan curve_x: 1.05 shortname: 1.022_methanol--furan_1.05 geometry: NCIA_HB375x10:1.022_105 reference_value: -3.916 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.022 methanol ... furan 1.10 curve: 1.022 curve_name: methanol ... furan curve_x: 1.10 shortname: 1.022_methanol--furan_1.10 geometry: NCIA_HB375x10:1.022_110 reference_value: -3.695 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.022 methanol ... furan 1.25 curve: 1.022 curve_name: methanol ... furan curve_x: 1.25 shortname: 1.022_methanol--furan_1.25 geometry: NCIA_HB375x10:1.022_125 reference_value: -2.814 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.022 methanol ... furan 1.50 curve: 1.022 curve_name: methanol ... furan curve_x: 1.50 shortname: 1.022_methanol--furan_1.50 geometry: NCIA_HB375x10:1.022_150 reference_value: -1.609 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.022 methanol ... furan 2.00 curve: 1.022 curve_name: methanol ... furan curve_x: 2.00 shortname: 1.022_methanol--furan_2.00 geometry: NCIA_HB375x10:1.022_200 reference_value: -0.574 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.023 methanol ... methanol 0.80 curve: 1.023 curve_name: methanol ... methanol curve_x: 0.80 shortname: 1.023_methanol--methanol_0.80 geometry: NCIA_HB375x10:1.023_080 reference_value: -1.784 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.023 methanol ... methanol 0.85 curve: 1.023 curve_name: methanol ... methanol curve_x: 0.85 shortname: 1.023_methanol--methanol_0.85 geometry: NCIA_HB375x10:1.023_085 reference_value: -3.925 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.023 methanol ... methanol 0.90 curve: 1.023 curve_name: methanol ... methanol curve_x: 0.90 shortname: 1.023_methanol--methanol_0.90 geometry: NCIA_HB375x10:1.023_090 reference_value: -5.128 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.023 methanol ... methanol 0.95 curve: 1.023 curve_name: methanol ... methanol curve_x: 0.95 shortname: 1.023_methanol--methanol_0.95 geometry: NCIA_HB375x10:1.023_095 reference_value: -5.704 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.023 methanol ... methanol 1.00 curve: 1.023 curve_name: methanol ... methanol curve_x: 1.00 shortname: 1.023_methanol--methanol_1.00 geometry: NCIA_HB375x10:1.023_100 reference_value: -5.871 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.023 methanol ... methanol 1.05 curve: 1.023 curve_name: methanol ... methanol curve_x: 1.05 shortname: 1.023_methanol--methanol_1.05 geometry: NCIA_HB375x10:1.023_105 reference_value: -5.778 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.023 methanol ... methanol 1.10 curve: 1.023 curve_name: methanol ... methanol curve_x: 1.10 shortname: 1.023_methanol--methanol_1.10 geometry: NCIA_HB375x10:1.023_110 reference_value: -5.528 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.023 methanol ... methanol 1.25 curve: 1.023 curve_name: methanol ... methanol curve_x: 1.25 shortname: 1.023_methanol--methanol_1.25 geometry: NCIA_HB375x10:1.023_125 reference_value: -4.418 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.023 methanol ... methanol 1.50 curve: 1.023 curve_name: methanol ... methanol curve_x: 1.50 shortname: 1.023_methanol--methanol_1.50 geometry: NCIA_HB375x10:1.023_150 reference_value: -2.730 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.023 methanol ... methanol 2.00 curve: 1.023 curve_name: methanol ... methanol curve_x: 2.00 shortname: 1.023_methanol--methanol_2.00 geometry: NCIA_HB375x10:1.023_200 reference_value: -1.092 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.024 methanol ... methylacetate 0.80 curve: 1.024 curve_name: methanol ... methylacetate curve_x: 0.80 shortname: 1.024_methanol--methylacetate_0.80 geometry: NCIA_HB375x10:1.024_080 reference_value: -2.776 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.024 methanol ... methylacetate 0.85 curve: 1.024 curve_name: methanol ... methylacetate curve_x: 0.85 shortname: 1.024_methanol--methylacetate_0.85 geometry: NCIA_HB375x10:1.024_085 reference_value: -4.979 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.024 methanol ... methylacetate 0.90 curve: 1.024 curve_name: methanol ... methylacetate curve_x: 0.90 shortname: 1.024_methanol--methylacetate_0.90 geometry: NCIA_HB375x10:1.024_090 reference_value: -6.223 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.024 methanol ... methylacetate 0.95 curve: 1.024 curve_name: methanol ... methylacetate curve_x: 0.95 shortname: 1.024_methanol--methylacetate_0.95 geometry: NCIA_HB375x10:1.024_095 reference_value: -6.820 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.024 methanol ... methylacetate 1.00 curve: 1.024 curve_name: methanol ... methylacetate curve_x: 1.00 shortname: 1.024_methanol--methylacetate_1.00 geometry: NCIA_HB375x10:1.024_100 reference_value: -6.991 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.024 methanol ... methylacetate 1.05 curve: 1.024 curve_name: methanol ... methylacetate curve_x: 1.05 shortname: 1.024_methanol--methylacetate_1.05 geometry: NCIA_HB375x10:1.024_105 reference_value: -6.886 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.024 methanol ... methylacetate 1.10 curve: 1.024 curve_name: methanol ... methylacetate curve_x: 1.10 shortname: 1.024_methanol--methylacetate_1.10 geometry: NCIA_HB375x10:1.024_110 reference_value: -6.612 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.024 methanol ... methylacetate 1.25 curve: 1.024 curve_name: methanol ... methylacetate curve_x: 1.25 shortname: 1.024_methanol--methylacetate_1.25 geometry: NCIA_HB375x10:1.024_125 reference_value: -5.376 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.024 methanol ... methylacetate 1.50 curve: 1.024 curve_name: methanol ... methylacetate curve_x: 1.50 shortname: 1.024_methanol--methylacetate_1.50 geometry: NCIA_HB375x10:1.024_150 reference_value: -3.415 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.024 methanol ... methylacetate 2.00 curve: 1.024 curve_name: methanol ... methylacetate curve_x: 2.00 shortname: 1.024_methanol--methylacetate_2.00 geometry: NCIA_HB375x10:1.024_200 reference_value: -1.372 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.025 methanol ... nitromethane 0.80 curve: 1.025 curve_name: methanol ... nitromethane curve_x: 0.80 shortname: 1.025_methanol--nitromethane_0.80 geometry: NCIA_HB375x10:1.025_080 reference_value: -2.107 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.025 methanol ... nitromethane 0.85 curve: 1.025 curve_name: methanol ... nitromethane curve_x: 0.85 shortname: 1.025_methanol--nitromethane_0.85 geometry: NCIA_HB375x10:1.025_085 reference_value: -4.238 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.025 methanol ... nitromethane 0.90 curve: 1.025 curve_name: methanol ... nitromethane curve_x: 0.90 shortname: 1.025_methanol--nitromethane_0.90 geometry: NCIA_HB375x10:1.025_090 reference_value: -5.436 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.025 methanol ... nitromethane 0.95 curve: 1.025 curve_name: methanol ... nitromethane curve_x: 0.95 shortname: 1.025_methanol--nitromethane_0.95 geometry: NCIA_HB375x10:1.025_095 reference_value: -6.007 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.025 methanol ... nitromethane 1.00 curve: 1.025 curve_name: methanol ... nitromethane curve_x: 1.00 shortname: 1.025_methanol--nitromethane_1.00 geometry: NCIA_HB375x10:1.025_100 reference_value: -6.164 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.025 methanol ... nitromethane 1.05 curve: 1.025 curve_name: methanol ... nitromethane curve_x: 1.05 shortname: 1.025_methanol--nitromethane_1.05 geometry: NCIA_HB375x10:1.025_105 reference_value: -6.057 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.025 methanol ... nitromethane 1.10 curve: 1.025 curve_name: methanol ... nitromethane curve_x: 1.10 shortname: 1.025_methanol--nitromethane_1.10 geometry: NCIA_HB375x10:1.025_110 reference_value: -5.788 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.025 methanol ... nitromethane 1.25 curve: 1.025 curve_name: methanol ... nitromethane curve_x: 1.25 shortname: 1.025_methanol--nitromethane_1.25 geometry: NCIA_HB375x10:1.025_125 reference_value: -4.609 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.025 methanol ... nitromethane 1.50 curve: 1.025 curve_name: methanol ... nitromethane curve_x: 1.50 shortname: 1.025_methanol--nitromethane_1.50 geometry: NCIA_HB375x10:1.025_150 reference_value: -2.805 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.025 methanol ... nitromethane 2.00 curve: 1.025 curve_name: methanol ... nitromethane curve_x: 2.00 shortname: 1.025_methanol--nitromethane_2.00 geometry: NCIA_HB375x10:1.025_200 reference_value: -1.055 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.026 methanol ... nitrosomethane 0.80 curve: 1.026 curve_name: methanol ... nitrosomethane curve_x: 0.80 shortname: 1.026_methanol--nitrosomethane_0.80 geometry: NCIA_HB375x10:1.026_080 reference_value: -1.080 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.026 methanol ... nitrosomethane 0.85 curve: 1.026 curve_name: methanol ... nitrosomethane curve_x: 0.85 shortname: 1.026_methanol--nitrosomethane_0.85 geometry: NCIA_HB375x10:1.026_085 reference_value: -2.918 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.026 methanol ... nitrosomethane 0.90 curve: 1.026 curve_name: methanol ... nitrosomethane curve_x: 0.90 shortname: 1.026_methanol--nitrosomethane_0.90 geometry: NCIA_HB375x10:1.026_090 reference_value: -3.951 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.026 methanol ... nitrosomethane 0.95 curve: 1.026 curve_name: methanol ... nitrosomethane curve_x: 0.95 shortname: 1.026_methanol--nitrosomethane_0.95 geometry: NCIA_HB375x10:1.026_095 reference_value: -4.452 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.026 methanol ... nitrosomethane 1.00 curve: 1.026 curve_name: methanol ... nitrosomethane curve_x: 1.00 shortname: 1.026_methanol--nitrosomethane_1.00 geometry: NCIA_HB375x10:1.026_100 reference_value: -4.605 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.026 methanol ... nitrosomethane 1.05 curve: 1.026 curve_name: methanol ... nitrosomethane curve_x: 1.05 shortname: 1.026_methanol--nitrosomethane_1.05 geometry: NCIA_HB375x10:1.026_105 reference_value: -4.539 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.026 methanol ... nitrosomethane 1.10 curve: 1.026 curve_name: methanol ... nitrosomethane curve_x: 1.10 shortname: 1.026_methanol--nitrosomethane_1.10 geometry: NCIA_HB375x10:1.026_110 reference_value: -4.339 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.026 methanol ... nitrosomethane 1.25 curve: 1.026 curve_name: methanol ... nitrosomethane curve_x: 1.25 shortname: 1.026_methanol--nitrosomethane_1.25 geometry: NCIA_HB375x10:1.026_125 reference_value: -3.440 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.026 methanol ... nitrosomethane 1.50 curve: 1.026 curve_name: methanol ... nitrosomethane curve_x: 1.50 shortname: 1.026_methanol--nitrosomethane_1.50 geometry: NCIA_HB375x10:1.026_150 reference_value: -2.070 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.026 methanol ... nitrosomethane 2.00 curve: 1.026 curve_name: methanol ... nitrosomethane curve_x: 2.00 shortname: 1.026_methanol--nitrosomethane_2.00 geometry: NCIA_HB375x10:1.026_200 reference_value: -0.766 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.027 methanol ... N-methylacetamide 0.80 curve: 1.027 curve_name: methanol ... N-methylacetamide curve_x: 0.80 shortname: 1.027_methanol--Nmethylacetamide_0.80 geometry: NCIA_HB375x10:1.027_080 reference_value: -3.959 group: OH-O tags: "1HB,s66dimer,cluster020,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.027 methanol ... N-methylacetamide 0.85 curve: 1.027 curve_name: methanol ... N-methylacetamide curve_x: 0.85 shortname: 1.027_methanol--Nmethylacetamide_0.85 geometry: NCIA_HB375x10:1.027_085 reference_value: -6.385 group: OH-O tags: "1HB,s66dimer,cluster020,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.027 methanol ... N-methylacetamide 0.90 curve: 1.027 curve_name: methanol ... N-methylacetamide curve_x: 0.90 shortname: 1.027_methanol--Nmethylacetamide_0.90 geometry: NCIA_HB375x10:1.027_090 reference_value: -7.767 group: OH-O tags: "1HB,s66dimer,cluster020,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.027 methanol ... N-methylacetamide 0.95 curve: 1.027 curve_name: methanol ... N-methylacetamide curve_x: 0.95 shortname: 1.027_methanol--Nmethylacetamide_0.95 geometry: NCIA_HB375x10:1.027_095 reference_value: -8.440 group: OH-O tags: "1HB,s66dimer,cluster020,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.027 methanol ... N-methylacetamide 1.00 curve: 1.027 curve_name: methanol ... N-methylacetamide curve_x: 1.00 shortname: 1.027_methanol--Nmethylacetamide_1.00 geometry: NCIA_HB375x10:1.027_100 reference_value: -8.640 group: OH-O tags: "1HB,s66dimer,cluster020,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.027 methanol ... N-methylacetamide 1.05 curve: 1.027 curve_name: methanol ... N-methylacetamide curve_x: 1.05 shortname: 1.027_methanol--Nmethylacetamide_1.05 geometry: NCIA_HB375x10:1.027_105 reference_value: -8.529 group: OH-O tags: "1HB,s66dimer,cluster020,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.027 methanol ... N-methylacetamide 1.10 curve: 1.027 curve_name: methanol ... N-methylacetamide curve_x: 1.10 shortname: 1.027_methanol--Nmethylacetamide_1.10 geometry: NCIA_HB375x10:1.027_110 reference_value: -8.222 group: OH-O tags: "1HB,s66dimer,cluster020,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.027 methanol ... N-methylacetamide 1.25 curve: 1.027 curve_name: methanol ... N-methylacetamide curve_x: 1.25 shortname: 1.027_methanol--Nmethylacetamide_1.25 geometry: NCIA_HB375x10:1.027_125 reference_value: -6.807 group: OH-O tags: "1HB,s66dimer,cluster020,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.027 methanol ... N-methylacetamide 1.50 curve: 1.027 curve_name: methanol ... N-methylacetamide curve_x: 1.50 shortname: 1.027_methanol--Nmethylacetamide_1.50 geometry: NCIA_HB375x10:1.027_150 reference_value: -4.484 group: OH-O tags: "1HB,s66dimer,cluster020,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.027 methanol ... N-methylacetamide 2.00 curve: 1.027 curve_name: methanol ... N-methylacetamide curve_x: 2.00 shortname: 1.027_methanol--Nmethylacetamide_2.00 geometry: NCIA_HB375x10:1.027_200 reference_value: -1.928 group: OH-O tags: "1HB,s66dimer,cluster020,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.028 methanol ... phenol 0.80 curve: 1.028 curve_name: methanol ... phenol curve_x: 0.80 shortname: 1.028_methanol--phenol_0.80 geometry: NCIA_HB375x10:1.028_080 reference_value: -1.717 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.028 methanol ... phenol 0.85 curve: 1.028 curve_name: methanol ... phenol curve_x: 0.85 shortname: 1.028_methanol--phenol_0.85 geometry: NCIA_HB375x10:1.028_085 reference_value: -3.630 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.028 methanol ... phenol 0.90 curve: 1.028 curve_name: methanol ... phenol curve_x: 0.90 shortname: 1.028_methanol--phenol_0.90 geometry: NCIA_HB375x10:1.028_090 reference_value: -4.690 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.028 methanol ... phenol 0.95 curve: 1.028 curve_name: methanol ... phenol curve_x: 0.95 shortname: 1.028_methanol--phenol_0.95 geometry: NCIA_HB375x10:1.028_095 reference_value: -5.185 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.028 methanol ... phenol 1.00 curve: 1.028 curve_name: methanol ... phenol curve_x: 1.00 shortname: 1.028_methanol--phenol_1.00 geometry: NCIA_HB375x10:1.028_100 reference_value: -5.311 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.028 methanol ... phenol 1.05 curve: 1.028 curve_name: methanol ... phenol curve_x: 1.05 shortname: 1.028_methanol--phenol_1.05 geometry: NCIA_HB375x10:1.028_105 reference_value: -5.206 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.028 methanol ... phenol 1.10 curve: 1.028 curve_name: methanol ... phenol curve_x: 1.10 shortname: 1.028_methanol--phenol_1.10 geometry: NCIA_HB375x10:1.028_110 reference_value: -4.962 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.028 methanol ... phenol 1.25 curve: 1.028 curve_name: methanol ... phenol curve_x: 1.25 shortname: 1.028_methanol--phenol_1.25 geometry: NCIA_HB375x10:1.028_125 reference_value: -3.917 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.028 methanol ... phenol 1.50 curve: 1.028 curve_name: methanol ... phenol curve_x: 1.50 shortname: 1.028_methanol--phenol_1.50 geometry: NCIA_HB375x10:1.028_150 reference_value: -2.354 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.028 methanol ... phenol 2.00 curve: 1.028 curve_name: methanol ... phenol curve_x: 2.00 shortname: 1.028_methanol--phenol_2.00 geometry: NCIA_HB375x10:1.028_200 reference_value: -0.857 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.029 methanol ... water 0.80 curve: 1.029 curve_name: methanol ... water curve_x: 0.80 shortname: 1.029_methanol--water_0.80 geometry: NCIA_HB375x10:1.029_080 reference_value: -1.232 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.029 methanol ... water 0.85 curve: 1.029 curve_name: methanol ... water curve_x: 0.85 shortname: 1.029_methanol--water_0.85 geometry: NCIA_HB375x10:1.029_085 reference_value: -3.240 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.029 methanol ... water 0.90 curve: 1.029 curve_name: methanol ... water curve_x: 0.90 shortname: 1.029_methanol--water_0.90 geometry: NCIA_HB375x10:1.029_090 reference_value: -4.368 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.029 methanol ... water 0.95 curve: 1.029 curve_name: methanol ... water curve_x: 0.95 shortname: 1.029_methanol--water_0.95 geometry: NCIA_HB375x10:1.029_095 reference_value: -4.914 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.029 methanol ... water 1.00 curve: 1.029 curve_name: methanol ... water curve_x: 1.00 shortname: 1.029_methanol--water_1.00 geometry: NCIA_HB375x10:1.029_100 reference_value: -5.081 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.029 methanol ... water 1.05 curve: 1.029 curve_name: methanol ... water curve_x: 1.05 shortname: 1.029_methanol--water_1.05 geometry: NCIA_HB375x10:1.029_105 reference_value: -5.009 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.029 methanol ... water 1.10 curve: 1.029 curve_name: methanol ... water curve_x: 1.10 shortname: 1.029_methanol--water_1.10 geometry: NCIA_HB375x10:1.029_110 reference_value: -4.794 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.029 methanol ... water 1.25 curve: 1.029 curve_name: methanol ... water curve_x: 1.25 shortname: 1.029_methanol--water_1.25 geometry: NCIA_HB375x10:1.029_125 reference_value: -3.827 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.029 methanol ... water 1.50 curve: 1.029 curve_name: methanol ... water curve_x: 1.50 shortname: 1.029_methanol--water_1.50 geometry: NCIA_HB375x10:1.029_150 reference_value: -2.364 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.029 methanol ... water 2.00 curve: 1.029 curve_name: methanol ... water curve_x: 2.00 shortname: 1.029_methanol--water_2.00 geometry: NCIA_HB375x10:1.029_200 reference_value: -0.958 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.030 phenol ... acetaldehyde 0.80 curve: 1.030 curve_name: phenol ... acetaldehyde curve_x: 0.80 shortname: 1.030_phenol--acetaldehyde_0.80 geometry: NCIA_HB375x10:1.030_080 reference_value: -3.934 group: OH-O tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.030 phenol ... acetaldehyde 0.85 curve: 1.030 curve_name: phenol ... acetaldehyde curve_x: 0.85 shortname: 1.030_phenol--acetaldehyde_0.85 geometry: NCIA_HB375x10:1.030_085 reference_value: -6.303 group: OH-O tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.030 phenol ... acetaldehyde 0.90 curve: 1.030 curve_name: phenol ... acetaldehyde curve_x: 0.90 shortname: 1.030_phenol--acetaldehyde_0.90 geometry: NCIA_HB375x10:1.030_090 reference_value: -7.650 group: OH-O tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.030 phenol ... acetaldehyde 0.95 curve: 1.030 curve_name: phenol ... acetaldehyde curve_x: 0.95 shortname: 1.030_phenol--acetaldehyde_0.95 geometry: NCIA_HB375x10:1.030_095 reference_value: -8.304 group: OH-O tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.030 phenol ... acetaldehyde 1.00 curve: 1.030 curve_name: phenol ... acetaldehyde curve_x: 1.00 shortname: 1.030_phenol--acetaldehyde_1.00 geometry: NCIA_HB375x10:1.030_100 reference_value: -8.493 group: OH-O tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.030 phenol ... acetaldehyde 1.05 curve: 1.030 curve_name: phenol ... acetaldehyde curve_x: 1.05 shortname: 1.030_phenol--acetaldehyde_1.05 geometry: NCIA_HB375x10:1.030_105 reference_value: -8.379 group: OH-O tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.030 phenol ... acetaldehyde 1.10 curve: 1.030 curve_name: phenol ... acetaldehyde curve_x: 1.10 shortname: 1.030_phenol--acetaldehyde_1.10 geometry: NCIA_HB375x10:1.030_110 reference_value: -8.073 group: OH-O tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.030 phenol ... acetaldehyde 1.25 curve: 1.030 curve_name: phenol ... acetaldehyde curve_x: 1.25 shortname: 1.030_phenol--acetaldehyde_1.25 geometry: NCIA_HB375x10:1.030_125 reference_value: -6.670 group: OH-O tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.030 phenol ... acetaldehyde 1.50 curve: 1.030 curve_name: phenol ... acetaldehyde curve_x: 1.50 shortname: 1.030_phenol--acetaldehyde_1.50 geometry: NCIA_HB375x10:1.030_150 reference_value: -4.362 group: OH-O tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.030 phenol ... acetaldehyde 2.00 curve: 1.030 curve_name: phenol ... acetaldehyde curve_x: 2.00 shortname: 1.030_phenol--acetaldehyde_2.00 geometry: NCIA_HB375x10:1.030_200 reference_value: -1.824 group: OH-O tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.031 phenol ... acetamide 0.80 curve: 1.031 curve_name: phenol ... acetamide curve_x: 0.80 shortname: 1.031_phenol--acetamide_0.80 geometry: NCIA_HB375x10:1.031_080 reference_value: -7.031 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.031 phenol ... acetamide 0.85 curve: 1.031 curve_name: phenol ... acetamide curve_x: 0.85 shortname: 1.031_phenol--acetamide_0.85 geometry: NCIA_HB375x10:1.031_085 reference_value: -10.034 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.031 phenol ... acetamide 0.90 curve: 1.031 curve_name: phenol ... acetamide curve_x: 0.90 shortname: 1.031_phenol--acetamide_0.90 geometry: NCIA_HB375x10:1.031_090 reference_value: -11.754 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.031 phenol ... acetamide 0.95 curve: 1.031 curve_name: phenol ... acetamide curve_x: 0.95 shortname: 1.031_phenol--acetamide_0.95 geometry: NCIA_HB375x10:1.031_095 reference_value: -12.584 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.031 phenol ... acetamide 1.00 curve: 1.031 curve_name: phenol ... acetamide curve_x: 1.00 shortname: 1.031_phenol--acetamide_1.00 geometry: NCIA_HB375x10:1.031_100 reference_value: -12.806 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.031 phenol ... acetamide 1.05 curve: 1.031 curve_name: phenol ... acetamide curve_x: 1.05 shortname: 1.031_phenol--acetamide_1.05 geometry: NCIA_HB375x10:1.031_105 reference_value: -12.621 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.031 phenol ... acetamide 1.10 curve: 1.031 curve_name: phenol ... acetamide curve_x: 1.10 shortname: 1.031_phenol--acetamide_1.10 geometry: NCIA_HB375x10:1.031_110 reference_value: -12.170 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.031 phenol ... acetamide 1.25 curve: 1.031 curve_name: phenol ... acetamide curve_x: 1.25 shortname: 1.031_phenol--acetamide_1.25 geometry: NCIA_HB375x10:1.031_125 reference_value: -10.101 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.031 phenol ... acetamide 1.50 curve: 1.031 curve_name: phenol ... acetamide curve_x: 1.50 shortname: 1.031_phenol--acetamide_1.50 geometry: NCIA_HB375x10:1.031_150 reference_value: -6.601 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.031 phenol ... acetamide 2.00 curve: 1.031 curve_name: phenol ... acetamide curve_x: 2.00 shortname: 1.031_phenol--acetamide_2.00 geometry: NCIA_HB375x10:1.031_200 reference_value: -2.664 group: OH-O tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.032 phenol ... acetone 0.80 curve: 1.032 curve_name: phenol ... acetone curve_x: 0.80 shortname: 1.032_phenol--acetone_0.80 geometry: NCIA_HB375x10:1.032_080 reference_value: -4.680 group: OH-O tags: "1HB,cluster020,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.032 phenol ... acetone 0.85 curve: 1.032 curve_name: phenol ... acetone curve_x: 0.85 shortname: 1.032_phenol--acetone_0.85 geometry: NCIA_HB375x10:1.032_085 reference_value: -7.233 group: OH-O tags: "1HB,cluster020,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.032 phenol ... acetone 0.90 curve: 1.032 curve_name: phenol ... acetone curve_x: 0.90 shortname: 1.032_phenol--acetone_0.90 geometry: NCIA_HB375x10:1.032_090 reference_value: -8.696 group: OH-O tags: "1HB,cluster020,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.032 phenol ... acetone 0.95 curve: 1.032 curve_name: phenol ... acetone curve_x: 0.95 shortname: 1.032_phenol--acetone_0.95 geometry: NCIA_HB375x10:1.032_095 reference_value: -9.413 group: OH-O tags: "1HB,cluster020,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.032 phenol ... acetone 1.00 curve: 1.032 curve_name: phenol ... acetone curve_x: 1.00 shortname: 1.032_phenol--acetone_1.00 geometry: NCIA_HB375x10:1.032_100 reference_value: -9.629 group: OH-O tags: "1HB,cluster020,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.032 phenol ... acetone 1.05 curve: 1.032 curve_name: phenol ... acetone curve_x: 1.05 shortname: 1.032_phenol--acetone_1.05 geometry: NCIA_HB375x10:1.032_105 reference_value: -9.514 group: OH-O tags: "1HB,cluster020,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.032 phenol ... acetone 1.10 curve: 1.032 curve_name: phenol ... acetone curve_x: 1.10 shortname: 1.032_phenol--acetone_1.10 geometry: NCIA_HB375x10:1.032_110 reference_value: -9.186 group: OH-O tags: "1HB,cluster020,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.032 phenol ... acetone 1.25 curve: 1.032 curve_name: phenol ... acetone curve_x: 1.25 shortname: 1.032_phenol--acetone_1.25 geometry: NCIA_HB375x10:1.032_125 reference_value: -7.651 group: OH-O tags: "1HB,cluster020,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.032 phenol ... acetone 1.50 curve: 1.032 curve_name: phenol ... acetone curve_x: 1.50 shortname: 1.032_phenol--acetone_1.50 geometry: NCIA_HB375x10:1.032_150 reference_value: -5.073 group: OH-O tags: "1HB,cluster020,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.032 phenol ... acetone 2.00 curve: 1.032 curve_name: phenol ... acetone curve_x: 2.00 shortname: 1.032_phenol--acetone_2.00 geometry: NCIA_HB375x10:1.032_200 reference_value: -2.171 group: OH-O tags: "1HB,cluster020,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.033 phenol ... dimethylcarbonate 0.80 curve: 1.033 curve_name: phenol ... dimethylcarbonate curve_x: 0.80 shortname: 1.033_phenol--dimethylcarbonate_0.80 geometry: NCIA_HB375x10:1.033_080 reference_value: -5.577 group: OH-O tags: "1HB,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.033 phenol ... dimethylcarbonate 0.85 curve: 1.033 curve_name: phenol ... dimethylcarbonate curve_x: 0.85 shortname: 1.033_phenol--dimethylcarbonate_0.85 geometry: NCIA_HB375x10:1.033_085 reference_value: -8.067 group: OH-O tags: "1HB,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.033 phenol ... dimethylcarbonate 0.90 curve: 1.033 curve_name: phenol ... dimethylcarbonate curve_x: 0.90 shortname: 1.033_phenol--dimethylcarbonate_0.90 geometry: NCIA_HB375x10:1.033_090 reference_value: -9.441 group: OH-O tags: "1HB,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.033 phenol ... dimethylcarbonate 0.95 curve: 1.033 curve_name: phenol ... dimethylcarbonate curve_x: 0.95 shortname: 1.033_phenol--dimethylcarbonate_0.95 geometry: NCIA_HB375x10:1.033_095 reference_value: -10.059 group: OH-O tags: "1HB,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.033 phenol ... dimethylcarbonate 1.00 curve: 1.033 curve_name: phenol ... dimethylcarbonate curve_x: 1.00 shortname: 1.033_phenol--dimethylcarbonate_1.00 geometry: NCIA_HB375x10:1.033_100 reference_value: -10.175 group: OH-O tags: "1HB,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.033 phenol ... dimethylcarbonate 1.05 curve: 1.033 curve_name: phenol ... dimethylcarbonate curve_x: 1.05 shortname: 1.033_phenol--dimethylcarbonate_1.05 geometry: NCIA_HB375x10:1.033_105 reference_value: -9.965 group: OH-O tags: "1HB,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.033 phenol ... dimethylcarbonate 1.10 curve: 1.033 curve_name: phenol ... dimethylcarbonate curve_x: 1.10 shortname: 1.033_phenol--dimethylcarbonate_1.10 geometry: NCIA_HB375x10:1.033_110 reference_value: -9.555 group: OH-O tags: "1HB,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.033 phenol ... dimethylcarbonate 1.25 curve: 1.033 curve_name: phenol ... dimethylcarbonate curve_x: 1.25 shortname: 1.033_phenol--dimethylcarbonate_1.25 geometry: NCIA_HB375x10:1.033_125 reference_value: -7.836 group: OH-O tags: "1HB,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.033 phenol ... dimethylcarbonate 1.50 curve: 1.033 curve_name: phenol ... dimethylcarbonate curve_x: 1.50 shortname: 1.033_phenol--dimethylcarbonate_1.50 geometry: NCIA_HB375x10:1.033_150 reference_value: -5.125 group: OH-O tags: "1HB,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.033 phenol ... dimethylcarbonate 2.00 curve: 1.033 curve_name: phenol ... dimethylcarbonate curve_x: 2.00 shortname: 1.033_phenol--dimethylcarbonate_2.00 geometry: NCIA_HB375x10:1.033_200 reference_value: -2.179 group: OH-O tags: "1HB,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.034 phenol ... dimethylether 0.80 curve: 1.034 curve_name: phenol ... dimethylether curve_x: 0.80 shortname: 1.034_phenol--dimethylether_0.80 geometry: NCIA_HB375x10:1.034_080 reference_value: -4.168 group: OH-O tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.034 phenol ... dimethylether 0.85 curve: 1.034 curve_name: phenol ... dimethylether curve_x: 0.85 shortname: 1.034_phenol--dimethylether_0.85 geometry: NCIA_HB375x10:1.034_085 reference_value: -6.647 group: OH-O tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.034 phenol ... dimethylether 0.90 curve: 1.034 curve_name: phenol ... dimethylether curve_x: 0.90 shortname: 1.034_phenol--dimethylether_0.90 geometry: NCIA_HB375x10:1.034_090 reference_value: -8.043 group: OH-O tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.034 phenol ... dimethylether 0.95 curve: 1.034 curve_name: phenol ... dimethylether curve_x: 0.95 shortname: 1.034_phenol--dimethylether_0.95 geometry: NCIA_HB375x10:1.034_095 reference_value: -8.704 group: OH-O tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.034 phenol ... dimethylether 1.00 curve: 1.034 curve_name: phenol ... dimethylether curve_x: 1.00 shortname: 1.034_phenol--dimethylether_1.00 geometry: NCIA_HB375x10:1.034_100 reference_value: -8.877 group: OH-O tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.034 phenol ... dimethylether 1.05 curve: 1.034 curve_name: phenol ... dimethylether curve_x: 1.05 shortname: 1.034_phenol--dimethylether_1.05 geometry: NCIA_HB375x10:1.034_105 reference_value: -8.734 group: OH-O tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.034 phenol ... dimethylether 1.10 curve: 1.034 curve_name: phenol ... dimethylether curve_x: 1.10 shortname: 1.034_phenol--dimethylether_1.10 geometry: NCIA_HB375x10:1.034_110 reference_value: -8.391 group: OH-O tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.034 phenol ... dimethylether 1.25 curve: 1.034 curve_name: phenol ... dimethylether curve_x: 1.25 shortname: 1.034_phenol--dimethylether_1.25 geometry: NCIA_HB375x10:1.034_125 reference_value: -6.876 group: OH-O tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.034 phenol ... dimethylether 1.50 curve: 1.034 curve_name: phenol ... dimethylether curve_x: 1.50 shortname: 1.034_phenol--dimethylether_1.50 geometry: NCIA_HB375x10:1.034_150 reference_value: -4.449 group: OH-O tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.034 phenol ... dimethylether 2.00 curve: 1.034 curve_name: phenol ... dimethylether curve_x: 2.00 shortname: 1.034_phenol--dimethylether_2.00 geometry: NCIA_HB375x10:1.034_200 reference_value: -1.857 group: OH-O tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.035 phenol ... dimethylperoxide 0.80 curve: 1.035 curve_name: phenol ... dimethylperoxide curve_x: 0.80 shortname: 1.035_phenol--dimethylperoxide_0.80 geometry: NCIA_HB375x10:1.035_080 reference_value: -3.554 group: OH-O tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.035 phenol ... dimethylperoxide 0.85 curve: 1.035 curve_name: phenol ... dimethylperoxide curve_x: 0.85 shortname: 1.035_phenol--dimethylperoxide_0.85 geometry: NCIA_HB375x10:1.035_085 reference_value: -5.998 group: OH-O tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.035 phenol ... dimethylperoxide 0.90 curve: 1.035 curve_name: phenol ... dimethylperoxide curve_x: 0.90 shortname: 1.035_phenol--dimethylperoxide_0.90 geometry: NCIA_HB375x10:1.035_090 reference_value: -7.365 group: OH-O tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.035 phenol ... dimethylperoxide 0.95 curve: 1.035 curve_name: phenol ... dimethylperoxide curve_x: 0.95 shortname: 1.035_phenol--dimethylperoxide_0.95 geometry: NCIA_HB375x10:1.035_095 reference_value: -8.007 group: OH-O tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.035 phenol ... dimethylperoxide 1.00 curve: 1.035 curve_name: phenol ... dimethylperoxide curve_x: 1.00 shortname: 1.035_phenol--dimethylperoxide_1.00 geometry: NCIA_HB375x10:1.035_100 reference_value: -8.164 group: OH-O tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.035 phenol ... dimethylperoxide 1.05 curve: 1.035 curve_name: phenol ... dimethylperoxide curve_x: 1.05 shortname: 1.035_phenol--dimethylperoxide_1.05 geometry: NCIA_HB375x10:1.035_105 reference_value: -8.010 group: OH-O tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.035 phenol ... dimethylperoxide 1.10 curve: 1.035 curve_name: phenol ... dimethylperoxide curve_x: 1.10 shortname: 1.035_phenol--dimethylperoxide_1.10 geometry: NCIA_HB375x10:1.035_110 reference_value: -7.663 group: OH-O tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.035 phenol ... dimethylperoxide 1.25 curve: 1.035 curve_name: phenol ... dimethylperoxide curve_x: 1.25 shortname: 1.035_phenol--dimethylperoxide_1.25 geometry: NCIA_HB375x10:1.035_125 reference_value: -6.162 group: OH-O tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.035 phenol ... dimethylperoxide 1.50 curve: 1.035 curve_name: phenol ... dimethylperoxide curve_x: 1.50 shortname: 1.035_phenol--dimethylperoxide_1.50 geometry: NCIA_HB375x10:1.035_150 reference_value: -3.827 group: OH-O tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.035 phenol ... dimethylperoxide 2.00 curve: 1.035 curve_name: phenol ... dimethylperoxide curve_x: 2.00 shortname: 1.035_phenol--dimethylperoxide_2.00 geometry: NCIA_HB375x10:1.035_200 reference_value: -1.452 group: OH-O tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.036 phenol ... furan 0.80 curve: 1.036 curve_name: phenol ... furan curve_x: 0.80 shortname: 1.036_phenol--furan_0.80 geometry: NCIA_HB375x10:1.036_080 reference_value: -2.185 group: OH-O tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.036 phenol ... furan 0.85 curve: 1.036 curve_name: phenol ... furan curve_x: 0.85 shortname: 1.036_phenol--furan_0.85 geometry: NCIA_HB375x10:1.036_085 reference_value: -4.156 group: OH-O tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.036 phenol ... furan 0.90 curve: 1.036 curve_name: phenol ... furan curve_x: 0.90 shortname: 1.036_phenol--furan_0.90 geometry: NCIA_HB375x10:1.036_090 reference_value: -5.240 group: OH-O tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.036 phenol ... furan 0.95 curve: 1.036 curve_name: phenol ... furan curve_x: 0.95 shortname: 1.036_phenol--furan_0.95 geometry: NCIA_HB375x10:1.036_095 reference_value: -5.737 group: OH-O tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.036 phenol ... furan 1.00 curve: 1.036 curve_name: phenol ... furan curve_x: 1.00 shortname: 1.036_phenol--furan_1.00 geometry: NCIA_HB375x10:1.036_100 reference_value: -5.853 group: OH-O tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.036 phenol ... furan 1.05 curve: 1.036 curve_name: phenol ... furan curve_x: 1.05 shortname: 1.036_phenol--furan_1.05 geometry: NCIA_HB375x10:1.036_105 reference_value: -5.730 group: OH-O tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.036 phenol ... furan 1.10 curve: 1.036 curve_name: phenol ... furan curve_x: 1.10 shortname: 1.036_phenol--furan_1.10 geometry: NCIA_HB375x10:1.036_110 reference_value: -5.462 group: OH-O tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.036 phenol ... furan 1.25 curve: 1.036 curve_name: phenol ... furan curve_x: 1.25 shortname: 1.036_phenol--furan_1.25 geometry: NCIA_HB375x10:1.036_125 reference_value: -4.343 group: OH-O tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.036 phenol ... furan 1.50 curve: 1.036 curve_name: phenol ... furan curve_x: 1.50 shortname: 1.036_phenol--furan_1.50 geometry: NCIA_HB375x10:1.036_150 reference_value: -2.671 group: OH-O tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.036 phenol ... furan 2.00 curve: 1.036 curve_name: phenol ... furan curve_x: 2.00 shortname: 1.036_phenol--furan_2.00 geometry: NCIA_HB375x10:1.036_200 reference_value: -1.033 group: OH-O tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.037 phenol ... methanol 0.80 curve: 1.037 curve_name: phenol ... methanol curve_x: 0.80 shortname: 1.037_phenol--methanol_0.80 geometry: NCIA_HB375x10:1.037_080 reference_value: -3.838 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.037 phenol ... methanol 0.85 curve: 1.037 curve_name: phenol ... methanol curve_x: 0.85 shortname: 1.037_phenol--methanol_0.85 geometry: NCIA_HB375x10:1.037_085 reference_value: -6.237 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.037 phenol ... methanol 0.90 curve: 1.037 curve_name: phenol ... methanol curve_x: 0.90 shortname: 1.037_phenol--methanol_0.90 geometry: NCIA_HB375x10:1.037_090 reference_value: -7.585 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.037 phenol ... methanol 0.95 curve: 1.037 curve_name: phenol ... methanol curve_x: 0.95 shortname: 1.037_phenol--methanol_0.95 geometry: NCIA_HB375x10:1.037_095 reference_value: -8.224 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.037 phenol ... methanol 1.00 curve: 1.037 curve_name: phenol ... methanol curve_x: 1.00 shortname: 1.037_phenol--methanol_1.00 geometry: NCIA_HB375x10:1.037_100 reference_value: -8.391 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.037 phenol ... methanol 1.05 curve: 1.037 curve_name: phenol ... methanol curve_x: 1.05 shortname: 1.037_phenol--methanol_1.05 geometry: NCIA_HB375x10:1.037_105 reference_value: -8.253 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.037 phenol ... methanol 1.10 curve: 1.037 curve_name: phenol ... methanol curve_x: 1.10 shortname: 1.037_phenol--methanol_1.10 geometry: NCIA_HB375x10:1.037_110 reference_value: -7.928 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.037 phenol ... methanol 1.25 curve: 1.037 curve_name: phenol ... methanol curve_x: 1.25 shortname: 1.037_phenol--methanol_1.25 geometry: NCIA_HB375x10:1.037_125 reference_value: -6.486 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.037 phenol ... methanol 1.50 curve: 1.037 curve_name: phenol ... methanol curve_x: 1.50 shortname: 1.037_phenol--methanol_1.50 geometry: NCIA_HB375x10:1.037_150 reference_value: -4.196 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.037 phenol ... methanol 2.00 curve: 1.037 curve_name: phenol ... methanol curve_x: 2.00 shortname: 1.037_phenol--methanol_2.00 geometry: NCIA_HB375x10:1.037_200 reference_value: -1.767 group: OH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.038 phenol ... methylacetate 0.80 curve: 1.038 curve_name: phenol ... methylacetate curve_x: 0.80 shortname: 1.038_phenol--methylacetate_0.80 geometry: NCIA_HB375x10:1.038_080 reference_value: -4.523 group: OH-O tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.038 phenol ... methylacetate 0.85 curve: 1.038 curve_name: phenol ... methylacetate curve_x: 0.85 shortname: 1.038_phenol--methylacetate_0.85 geometry: NCIA_HB375x10:1.038_085 reference_value: -7.017 group: OH-O tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.038 phenol ... methylacetate 0.90 curve: 1.038 curve_name: phenol ... methylacetate curve_x: 0.90 shortname: 1.038_phenol--methylacetate_0.90 geometry: NCIA_HB375x10:1.038_090 reference_value: -8.443 group: OH-O tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.038 phenol ... methylacetate 0.95 curve: 1.038 curve_name: phenol ... methylacetate curve_x: 0.95 shortname: 1.038_phenol--methylacetate_0.95 geometry: NCIA_HB375x10:1.038_095 reference_value: -9.142 group: OH-O tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.038 phenol ... methylacetate 1.00 curve: 1.038 curve_name: phenol ... methylacetate curve_x: 1.00 shortname: 1.038_phenol--methylacetate_1.00 geometry: NCIA_HB375x10:1.038_100 reference_value: -9.352 group: OH-O tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.038 phenol ... methylacetate 1.05 curve: 1.038 curve_name: phenol ... methylacetate curve_x: 1.05 shortname: 1.038_phenol--methylacetate_1.05 geometry: NCIA_HB375x10:1.038_105 reference_value: -9.239 group: OH-O tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.038 phenol ... methylacetate 1.10 curve: 1.038 curve_name: phenol ... methylacetate curve_x: 1.10 shortname: 1.038_phenol--methylacetate_1.10 geometry: NCIA_HB375x10:1.038_110 reference_value: -8.921 group: OH-O tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.038 phenol ... methylacetate 1.25 curve: 1.038 curve_name: phenol ... methylacetate curve_x: 1.25 shortname: 1.038_phenol--methylacetate_1.25 geometry: NCIA_HB375x10:1.038_125 reference_value: -7.433 group: OH-O tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.038 phenol ... methylacetate 1.50 curve: 1.038 curve_name: phenol ... methylacetate curve_x: 1.50 shortname: 1.038_phenol--methylacetate_1.50 geometry: NCIA_HB375x10:1.038_150 reference_value: -4.931 group: OH-O tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.038 phenol ... methylacetate 2.00 curve: 1.038 curve_name: phenol ... methylacetate curve_x: 2.00 shortname: 1.038_phenol--methylacetate_2.00 geometry: NCIA_HB375x10:1.038_200 reference_value: -2.083 group: OH-O tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.039 phenol ... nitromethane 0.80 curve: 1.039 curve_name: phenol ... nitromethane curve_x: 0.80 shortname: 1.039_phenol--nitromethane_0.80 geometry: NCIA_HB375x10:1.039_080 reference_value: -3.514 group: OH-O tags: "1HB,cluster050,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.039 phenol ... nitromethane 0.85 curve: 1.039 curve_name: phenol ... nitromethane curve_x: 0.85 shortname: 1.039_phenol--nitromethane_0.85 geometry: NCIA_HB375x10:1.039_085 reference_value: -5.774 group: OH-O tags: "1HB,cluster050,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.039 phenol ... nitromethane 0.90 curve: 1.039 curve_name: phenol ... nitromethane curve_x: 0.90 shortname: 1.039_phenol--nitromethane_0.90 geometry: NCIA_HB375x10:1.039_090 reference_value: -7.050 group: OH-O tags: "1HB,cluster050,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.039 phenol ... nitromethane 0.95 curve: 1.039 curve_name: phenol ... nitromethane curve_x: 0.95 shortname: 1.039_phenol--nitromethane_0.95 geometry: NCIA_HB375x10:1.039_095 reference_value: -7.657 group: OH-O tags: "1HB,cluster050,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.039 phenol ... nitromethane 1.00 curve: 1.039 curve_name: phenol ... nitromethane curve_x: 1.00 shortname: 1.039_phenol--nitromethane_1.00 geometry: NCIA_HB375x10:1.039_100 reference_value: -7.818 group: OH-O tags: "1HB,cluster050,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.039 phenol ... nitromethane 1.05 curve: 1.039 curve_name: phenol ... nitromethane curve_x: 1.05 shortname: 1.039_phenol--nitromethane_1.05 geometry: NCIA_HB375x10:1.039_105 reference_value: -7.688 group: OH-O tags: "1HB,cluster050,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.039 phenol ... nitromethane 1.10 curve: 1.039 curve_name: phenol ... nitromethane curve_x: 1.10 shortname: 1.039_phenol--nitromethane_1.10 geometry: NCIA_HB375x10:1.039_110 reference_value: -7.377 group: OH-O tags: "1HB,cluster050,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.039 phenol ... nitromethane 1.25 curve: 1.039 curve_name: phenol ... nitromethane curve_x: 1.25 shortname: 1.039_phenol--nitromethane_1.25 geometry: NCIA_HB375x10:1.039_125 reference_value: -5.992 group: OH-O tags: "1HB,cluster050,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.039 phenol ... nitromethane 1.50 curve: 1.039 curve_name: phenol ... nitromethane curve_x: 1.50 shortname: 1.039_phenol--nitromethane_1.50 geometry: NCIA_HB375x10:1.039_150 reference_value: -3.773 group: OH-O tags: "1HB,cluster050,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.039 phenol ... nitromethane 2.00 curve: 1.039 curve_name: phenol ... nitromethane curve_x: 2.00 shortname: 1.039_phenol--nitromethane_2.00 geometry: NCIA_HB375x10:1.039_200 reference_value: -1.427 group: OH-O tags: "1HB,cluster050,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.040 phenol ... nitrosomethane 0.80 curve: 1.040 curve_name: phenol ... nitrosomethane curve_x: 0.80 shortname: 1.040_phenol--nitrosomethane_0.80 geometry: NCIA_HB375x10:1.040_080 reference_value: -2.119 group: OH-O tags: "1HB,cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.040 phenol ... nitrosomethane 0.85 curve: 1.040 curve_name: phenol ... nitrosomethane curve_x: 0.85 shortname: 1.040_phenol--nitrosomethane_0.85 geometry: NCIA_HB375x10:1.040_085 reference_value: -4.034 group: OH-O tags: "1HB,cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.040 phenol ... nitrosomethane 0.90 curve: 1.040 curve_name: phenol ... nitrosomethane curve_x: 0.90 shortname: 1.040_phenol--nitrosomethane_0.90 geometry: NCIA_HB375x10:1.040_090 reference_value: -5.117 group: OH-O tags: "1HB,cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.040 phenol ... nitrosomethane 0.95 curve: 1.040 curve_name: phenol ... nitrosomethane curve_x: 0.95 shortname: 1.040_phenol--nitrosomethane_0.95 geometry: NCIA_HB375x10:1.040_095 reference_value: -5.641 group: OH-O tags: "1HB,cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.040 phenol ... nitrosomethane 1.00 curve: 1.040 curve_name: phenol ... nitrosomethane curve_x: 1.00 shortname: 1.040_phenol--nitrosomethane_1.00 geometry: NCIA_HB375x10:1.040_100 reference_value: -5.795 group: OH-O tags: "1HB,cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.040 phenol ... nitrosomethane 1.05 curve: 1.040 curve_name: phenol ... nitrosomethane curve_x: 1.05 shortname: 1.040_phenol--nitrosomethane_1.05 geometry: NCIA_HB375x10:1.040_105 reference_value: -5.713 group: OH-O tags: "1HB,cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.040 phenol ... nitrosomethane 1.10 curve: 1.040 curve_name: phenol ... nitrosomethane curve_x: 1.10 shortname: 1.040_phenol--nitrosomethane_1.10 geometry: NCIA_HB375x10:1.040_110 reference_value: -5.484 group: OH-O tags: "1HB,cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.040 phenol ... nitrosomethane 1.25 curve: 1.040 curve_name: phenol ... nitrosomethane curve_x: 1.25 shortname: 1.040_phenol--nitrosomethane_1.25 geometry: NCIA_HB375x10:1.040_125 reference_value: -4.437 group: OH-O tags: "1HB,cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.040 phenol ... nitrosomethane 1.50 curve: 1.040 curve_name: phenol ... nitrosomethane curve_x: 1.50 shortname: 1.040_phenol--nitrosomethane_1.50 geometry: NCIA_HB375x10:1.040_150 reference_value: -2.768 group: OH-O tags: "1HB,cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.040 phenol ... nitrosomethane 2.00 curve: 1.040 curve_name: phenol ... nitrosomethane curve_x: 2.00 shortname: 1.040_phenol--nitrosomethane_2.00 geometry: NCIA_HB375x10:1.040_200 reference_value: -1.043 group: OH-O tags: "1HB,cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.041 phenol ... N-methylacetamide 0.80 curve: 1.041 curve_name: phenol ... N-methylacetamide curve_x: 0.80 shortname: 1.041_phenol--Nmethylacetamide_0.80 geometry: NCIA_HB375x10:1.041_080 reference_value: -6.496 group: OH-O tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.041 phenol ... N-methylacetamide 0.85 curve: 1.041 curve_name: phenol ... N-methylacetamide curve_x: 0.85 shortname: 1.041_phenol--Nmethylacetamide_0.85 geometry: NCIA_HB375x10:1.041_085 reference_value: -9.267 group: OH-O tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.041 phenol ... N-methylacetamide 0.90 curve: 1.041 curve_name: phenol ... N-methylacetamide curve_x: 0.90 shortname: 1.041_phenol--Nmethylacetamide_0.90 geometry: NCIA_HB375x10:1.041_090 reference_value: -10.862 group: OH-O tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.041 phenol ... N-methylacetamide 0.95 curve: 1.041 curve_name: phenol ... N-methylacetamide curve_x: 0.95 shortname: 1.041_phenol--Nmethylacetamide_0.95 geometry: NCIA_HB375x10:1.041_095 reference_value: -11.650 group: OH-O tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.041 phenol ... N-methylacetamide 1.00 curve: 1.041 curve_name: phenol ... N-methylacetamide curve_x: 1.00 shortname: 1.041_phenol--Nmethylacetamide_1.00 geometry: NCIA_HB375x10:1.041_100 reference_value: -11.889 group: OH-O tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.041 phenol ... N-methylacetamide 1.05 curve: 1.041 curve_name: phenol ... N-methylacetamide curve_x: 1.05 shortname: 1.041_phenol--Nmethylacetamide_1.05 geometry: NCIA_HB375x10:1.041_105 reference_value: -11.761 group: OH-O tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.041 phenol ... N-methylacetamide 1.10 curve: 1.041 curve_name: phenol ... N-methylacetamide curve_x: 1.10 shortname: 1.041_phenol--Nmethylacetamide_1.10 geometry: NCIA_HB375x10:1.041_110 reference_value: -11.397 group: OH-O tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.041 phenol ... N-methylacetamide 1.25 curve: 1.041 curve_name: phenol ... N-methylacetamide curve_x: 1.25 shortname: 1.041_phenol--Nmethylacetamide_1.25 geometry: NCIA_HB375x10:1.041_125 reference_value: -9.657 group: OH-O tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.041 phenol ... N-methylacetamide 1.50 curve: 1.041 curve_name: phenol ... N-methylacetamide curve_x: 1.50 shortname: 1.041_phenol--Nmethylacetamide_1.50 geometry: NCIA_HB375x10:1.041_150 reference_value: -6.639 group: OH-O tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.041 phenol ... N-methylacetamide 2.00 curve: 1.041 curve_name: phenol ... N-methylacetamide curve_x: 2.00 shortname: 1.041_phenol--Nmethylacetamide_2.00 geometry: NCIA_HB375x10:1.041_200 reference_value: -3.006 group: OH-O tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.042 phenol ... phenol 0.80 curve: 1.042 curve_name: phenol ... phenol curve_x: 0.80 shortname: 1.042_phenol--phenol_0.80 geometry: NCIA_HB375x10:1.042_080 reference_value: -3.073 group: OH-O tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.042 phenol ... phenol 0.85 curve: 1.042 curve_name: phenol ... phenol curve_x: 0.85 shortname: 1.042_phenol--phenol_0.85 geometry: NCIA_HB375x10:1.042_085 reference_value: -5.244 group: OH-O tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.042 phenol ... phenol 0.90 curve: 1.042 curve_name: phenol ... phenol curve_x: 0.90 shortname: 1.042_phenol--phenol_0.90 geometry: NCIA_HB375x10:1.042_090 reference_value: -6.465 group: OH-O tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.042 phenol ... phenol 0.95 curve: 1.042 curve_name: phenol ... phenol curve_x: 0.95 shortname: 1.042_phenol--phenol_0.95 geometry: NCIA_HB375x10:1.042_095 reference_value: -7.046 group: OH-O tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.042 phenol ... phenol 1.00 curve: 1.042 curve_name: phenol ... phenol curve_x: 1.00 shortname: 1.042_phenol--phenol_1.00 geometry: NCIA_HB375x10:1.042_100 reference_value: -7.204 group: OH-O tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.042 phenol ... phenol 1.05 curve: 1.042 curve_name: phenol ... phenol curve_x: 1.05 shortname: 1.042_phenol--phenol_1.05 geometry: NCIA_HB375x10:1.042_105 reference_value: -7.090 group: OH-O tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.042 phenol ... phenol 1.10 curve: 1.042 curve_name: phenol ... phenol curve_x: 1.10 shortname: 1.042_phenol--phenol_1.10 geometry: NCIA_HB375x10:1.042_110 reference_value: -6.807 group: OH-O tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.042 phenol ... phenol 1.25 curve: 1.042 curve_name: phenol ... phenol curve_x: 1.25 shortname: 1.042_phenol--phenol_1.25 geometry: NCIA_HB375x10:1.042_125 reference_value: -5.548 group: OH-O tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.042 phenol ... phenol 1.50 curve: 1.042 curve_name: phenol ... phenol curve_x: 1.50 shortname: 1.042_phenol--phenol_1.50 geometry: NCIA_HB375x10:1.042_150 reference_value: -3.550 group: OH-O tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.042 phenol ... phenol 2.00 curve: 1.042 curve_name: phenol ... phenol curve_x: 2.00 shortname: 1.042_phenol--phenol_2.00 geometry: NCIA_HB375x10:1.042_200 reference_value: -1.438 group: OH-O tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.043 phenol ... water 0.80 curve: 1.043 curve_name: phenol ... water curve_x: 0.80 shortname: 1.043_phenol--water_0.80 geometry: NCIA_HB375x10:1.043_080 reference_value: -2.733 group: OH-O tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.043 phenol ... water 0.85 curve: 1.043 curve_name: phenol ... water curve_x: 0.85 shortname: 1.043_phenol--water_0.85 geometry: NCIA_HB375x10:1.043_085 reference_value: -4.960 group: OH-O tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.043 phenol ... water 0.90 curve: 1.043 curve_name: phenol ... water curve_x: 0.90 shortname: 1.043_phenol--water_0.90 geometry: NCIA_HB375x10:1.043_090 reference_value: -6.214 group: OH-O tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.043 phenol ... water 0.95 curve: 1.043 curve_name: phenol ... water curve_x: 0.95 shortname: 1.043_phenol--water_0.95 geometry: NCIA_HB375x10:1.043_095 reference_value: -6.815 group: OH-O tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.043 phenol ... water 1.00 curve: 1.043 curve_name: phenol ... water curve_x: 1.00 shortname: 1.043_phenol--water_1.00 geometry: NCIA_HB375x10:1.043_100 reference_value: -6.987 group: OH-O tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.043 phenol ... water 1.05 curve: 1.043 curve_name: phenol ... water curve_x: 1.05 shortname: 1.043_phenol--water_1.05 geometry: NCIA_HB375x10:1.043_105 reference_value: -6.883 group: OH-O tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.043 phenol ... water 1.10 curve: 1.043 curve_name: phenol ... water curve_x: 1.10 shortname: 1.043_phenol--water_1.10 geometry: NCIA_HB375x10:1.043_110 reference_value: -6.612 group: OH-O tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.043 phenol ... water 1.25 curve: 1.043 curve_name: phenol ... water curve_x: 1.25 shortname: 1.043_phenol--water_1.25 geometry: NCIA_HB375x10:1.043_125 reference_value: -5.392 group: OH-O tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.043 phenol ... water 1.50 curve: 1.043 curve_name: phenol ... water curve_x: 1.50 shortname: 1.043_phenol--water_1.50 geometry: NCIA_HB375x10:1.043_150 reference_value: -3.476 group: OH-O tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.043 phenol ... water 2.00 curve: 1.043 curve_name: phenol ... water curve_x: 2.00 shortname: 1.043_phenol--water_2.00 geometry: NCIA_HB375x10:1.043_200 reference_value: -1.487 group: OH-O tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.044 water ... acetaldehyde 0.80 curve: 1.044 curve_name: water ... acetaldehyde curve_x: 0.80 shortname: 1.044_water--acetaldehyde_0.80 geometry: NCIA_HB375x10:1.044_080 reference_value: -2.220 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.044 water ... acetaldehyde 0.85 curve: 1.044 curve_name: water ... acetaldehyde curve_x: 0.85 shortname: 1.044_water--acetaldehyde_0.85 geometry: NCIA_HB375x10:1.044_085 reference_value: -4.390 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.044 water ... acetaldehyde 0.90 curve: 1.044 curve_name: water ... acetaldehyde curve_x: 0.90 shortname: 1.044_water--acetaldehyde_0.90 geometry: NCIA_HB375x10:1.044_090 reference_value: -5.614 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.044 water ... acetaldehyde 0.95 curve: 1.044 curve_name: water ... acetaldehyde curve_x: 0.95 shortname: 1.044_water--acetaldehyde_0.95 geometry: NCIA_HB375x10:1.044_095 reference_value: -6.204 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.044 water ... acetaldehyde 1.00 curve: 1.044 curve_name: water ... acetaldehyde curve_x: 1.00 shortname: 1.044_water--acetaldehyde_1.00 geometry: NCIA_HB375x10:1.044_100 reference_value: -6.376 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.044 water ... acetaldehyde 1.05 curve: 1.044 curve_name: water ... acetaldehyde curve_x: 1.05 shortname: 1.044_water--acetaldehyde_1.05 geometry: NCIA_HB375x10:1.044_105 reference_value: -6.281 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.044 water ... acetaldehyde 1.10 curve: 1.044 curve_name: water ... acetaldehyde curve_x: 1.10 shortname: 1.044_water--acetaldehyde_1.10 geometry: NCIA_HB375x10:1.044_110 reference_value: -6.023 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.044 water ... acetaldehyde 1.25 curve: 1.044 curve_name: water ... acetaldehyde curve_x: 1.25 shortname: 1.044_water--acetaldehyde_1.25 geometry: NCIA_HB375x10:1.044_125 reference_value: -4.859 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.044 water ... acetaldehyde 1.50 curve: 1.044 curve_name: water ... acetaldehyde curve_x: 1.50 shortname: 1.044_water--acetaldehyde_1.50 geometry: NCIA_HB375x10:1.044_150 reference_value: -3.044 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.044 water ... acetaldehyde 2.00 curve: 1.044 curve_name: water ... acetaldehyde curve_x: 2.00 shortname: 1.044_water--acetaldehyde_2.00 geometry: NCIA_HB375x10:1.044_200 reference_value: -1.222 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.045 water ... acetamide 0.80 curve: 1.045 curve_name: water ... acetamide curve_x: 0.80 shortname: 1.045_water--acetamide_0.80 geometry: NCIA_HB375x10:1.045_080 reference_value: -3.394 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.045 water ... acetamide 0.85 curve: 1.045 curve_name: water ... acetamide curve_x: 0.85 shortname: 1.045_water--acetamide_0.85 geometry: NCIA_HB375x10:1.045_085 reference_value: -5.811 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.045 water ... acetamide 0.90 curve: 1.045 curve_name: water ... acetamide curve_x: 0.90 shortname: 1.045_water--acetamide_0.90 geometry: NCIA_HB375x10:1.045_090 reference_value: -7.184 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.045 water ... acetamide 0.95 curve: 1.045 curve_name: water ... acetamide curve_x: 0.95 shortname: 1.045_water--acetamide_0.95 geometry: NCIA_HB375x10:1.045_095 reference_value: -7.849 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.045 water ... acetamide 1.00 curve: 1.045 curve_name: water ... acetamide curve_x: 1.00 shortname: 1.045_water--acetamide_1.00 geometry: NCIA_HB375x10:1.045_100 reference_value: -8.044 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.045 water ... acetamide 1.05 curve: 1.045 curve_name: water ... acetamide curve_x: 1.05 shortname: 1.045_water--acetamide_1.05 geometry: NCIA_HB375x10:1.045_105 reference_value: -7.933 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.045 water ... acetamide 1.10 curve: 1.045 curve_name: water ... acetamide curve_x: 1.10 shortname: 1.045_water--acetamide_1.10 geometry: NCIA_HB375x10:1.045_110 reference_value: -7.631 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.045 water ... acetamide 1.25 curve: 1.045 curve_name: water ... acetamide curve_x: 1.25 shortname: 1.045_water--acetamide_1.25 geometry: NCIA_HB375x10:1.045_125 reference_value: -6.256 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.045 water ... acetamide 1.50 curve: 1.045 curve_name: water ... acetamide curve_x: 1.50 shortname: 1.045_water--acetamide_1.50 geometry: NCIA_HB375x10:1.045_150 reference_value: -4.049 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.045 water ... acetamide 2.00 curve: 1.045 curve_name: water ... acetamide curve_x: 2.00 shortname: 1.045_water--acetamide_2.00 geometry: NCIA_HB375x10:1.045_200 reference_value: -1.722 group: OH-O tags: "1HB,s66dimer,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.046 water ... acetic acid 0.80 curve: 1.046 curve_name: water ... acetic acid curve_x: 0.80 shortname: 1.046_water--aceticacid_0.80 geometry: NCIA_HB375x10:1.046_080 reference_value: -2.231 group: OH-O tags: "1HB,s66dimer,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.046 water ... acetic acid 0.85 curve: 1.046 curve_name: water ... acetic acid curve_x: 0.85 shortname: 1.046_water--aceticacid_0.85 geometry: NCIA_HB375x10:1.046_085 reference_value: -4.478 group: OH-O tags: "1HB,s66dimer,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.046 water ... acetic acid 0.90 curve: 1.046 curve_name: water ... acetic acid curve_x: 0.90 shortname: 1.046_water--aceticacid_0.90 geometry: NCIA_HB375x10:1.046_090 reference_value: -5.746 group: OH-O tags: "1HB,s66dimer,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.046 water ... acetic acid 0.95 curve: 1.046 curve_name: water ... acetic acid curve_x: 0.95 shortname: 1.046_water--aceticacid_0.95 geometry: NCIA_HB375x10:1.046_095 reference_value: -6.358 group: OH-O tags: "1HB,s66dimer,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.046 water ... acetic acid 1.00 curve: 1.046 curve_name: water ... acetic acid curve_x: 1.00 shortname: 1.046_water--aceticacid_1.00 geometry: NCIA_HB375x10:1.046_100 reference_value: -6.537 group: OH-O tags: "1HB,s66dimer,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.046 water ... acetic acid 1.05 curve: 1.046 curve_name: water ... acetic acid curve_x: 1.05 shortname: 1.046_water--aceticacid_1.05 geometry: NCIA_HB375x10:1.046_105 reference_value: -6.438 group: OH-O tags: "1HB,s66dimer,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.046 water ... acetic acid 1.10 curve: 1.046 curve_name: water ... acetic acid curve_x: 1.10 shortname: 1.046_water--aceticacid_1.10 geometry: NCIA_HB375x10:1.046_110 reference_value: -6.170 group: OH-O tags: "1HB,s66dimer,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.046 water ... acetic acid 1.25 curve: 1.046 curve_name: water ... acetic acid curve_x: 1.25 shortname: 1.046_water--aceticacid_1.25 geometry: NCIA_HB375x10:1.046_125 reference_value: -4.962 group: OH-O tags: "1HB,s66dimer,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.046 water ... acetic acid 1.50 curve: 1.046 curve_name: water ... acetic acid curve_x: 1.50 shortname: 1.046_water--aceticacid_1.50 geometry: NCIA_HB375x10:1.046_150 reference_value: -3.082 group: OH-O tags: "1HB,s66dimer,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.046 water ... acetic acid 2.00 curve: 1.046 curve_name: water ... acetic acid curve_x: 2.00 shortname: 1.046_water--aceticacid_2.00 geometry: NCIA_HB375x10:1.046_200 reference_value: -1.211 group: OH-O tags: "1HB,s66dimer,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.047 water ... acetone 0.80 curve: 1.047 curve_name: water ... acetone curve_x: 0.80 shortname: 1.047_water--acetone_0.80 geometry: NCIA_HB375x10:1.047_080 reference_value: -2.443 group: OH-O tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.047 water ... acetone 0.85 curve: 1.047 curve_name: water ... acetone curve_x: 0.85 shortname: 1.047_water--acetone_0.85 geometry: NCIA_HB375x10:1.047_085 reference_value: -4.721 group: OH-O tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.047 water ... acetone 0.90 curve: 1.047 curve_name: water ... acetone curve_x: 0.90 shortname: 1.047_water--acetone_0.90 geometry: NCIA_HB375x10:1.047_090 reference_value: -6.015 group: OH-O tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.047 water ... acetone 0.95 curve: 1.047 curve_name: water ... acetone curve_x: 0.95 shortname: 1.047_water--acetone_0.95 geometry: NCIA_HB375x10:1.047_095 reference_value: -6.646 group: OH-O tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.047 water ... acetone 1.00 curve: 1.047 curve_name: water ... acetone curve_x: 1.00 shortname: 1.047_water--acetone_1.00 geometry: NCIA_HB375x10:1.047_100 reference_value: -6.840 group: OH-O tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.047 water ... acetone 1.05 curve: 1.047 curve_name: water ... acetone curve_x: 1.05 shortname: 1.047_water--acetone_1.05 geometry: NCIA_HB375x10:1.047_105 reference_value: -6.750 group: OH-O tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.047 water ... acetone 1.10 curve: 1.047 curve_name: water ... acetone curve_x: 1.10 shortname: 1.047_water--acetone_1.10 geometry: NCIA_HB375x10:1.047_110 reference_value: -6.486 group: OH-O tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.047 water ... acetone 1.25 curve: 1.047 curve_name: water ... acetone curve_x: 1.25 shortname: 1.047_water--acetone_1.25 geometry: NCIA_HB375x10:1.047_125 reference_value: -5.267 group: OH-O tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.047 water ... acetone 1.50 curve: 1.047 curve_name: water ... acetone curve_x: 1.50 shortname: 1.047_water--acetone_1.50 geometry: NCIA_HB375x10:1.047_150 reference_value: -3.336 group: OH-O tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.047 water ... acetone 2.00 curve: 1.047 curve_name: water ... acetone curve_x: 2.00 shortname: 1.047_water--acetone_2.00 geometry: NCIA_HB375x10:1.047_200 reference_value: -1.363 group: OH-O tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.048 water ... dimethylcarbonate 0.80 curve: 1.048 curve_name: water ... dimethylcarbonate curve_x: 0.80 shortname: 1.048_water--dimethylcarbonate_0.80 geometry: NCIA_HB375x10:1.048_080 reference_value: -2.917 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.048 water ... dimethylcarbonate 0.85 curve: 1.048 curve_name: water ... dimethylcarbonate curve_x: 0.85 shortname: 1.048_water--dimethylcarbonate_0.85 geometry: NCIA_HB375x10:1.048_085 reference_value: -5.137 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.048 water ... dimethylcarbonate 0.90 curve: 1.048 curve_name: water ... dimethylcarbonate curve_x: 0.90 shortname: 1.048_water--dimethylcarbonate_0.90 geometry: NCIA_HB375x10:1.048_090 reference_value: -6.386 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.048 water ... dimethylcarbonate 0.95 curve: 1.048 curve_name: water ... dimethylcarbonate curve_x: 0.95 shortname: 1.048_water--dimethylcarbonate_0.95 geometry: NCIA_HB375x10:1.048_095 reference_value: -6.983 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.048 water ... dimethylcarbonate 1.00 curve: 1.048 curve_name: water ... dimethylcarbonate curve_x: 1.00 shortname: 1.048_water--dimethylcarbonate_1.00 geometry: NCIA_HB375x10:1.048_100 reference_value: -7.151 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.048 water ... dimethylcarbonate 1.05 curve: 1.048 curve_name: water ... dimethylcarbonate curve_x: 1.05 shortname: 1.048_water--dimethylcarbonate_1.05 geometry: NCIA_HB375x10:1.048_105 reference_value: -7.041 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.048 water ... dimethylcarbonate 1.10 curve: 1.048 curve_name: water ... dimethylcarbonate curve_x: 1.10 shortname: 1.048_water--dimethylcarbonate_1.10 geometry: NCIA_HB375x10:1.048_110 reference_value: -6.760 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.048 water ... dimethylcarbonate 1.25 curve: 1.048 curve_name: water ... dimethylcarbonate curve_x: 1.25 shortname: 1.048_water--dimethylcarbonate_1.25 geometry: NCIA_HB375x10:1.048_125 reference_value: -5.509 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.048 water ... dimethylcarbonate 1.50 curve: 1.048 curve_name: water ... dimethylcarbonate curve_x: 1.50 shortname: 1.048_water--dimethylcarbonate_1.50 geometry: NCIA_HB375x10:1.048_150 reference_value: -3.531 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.048 water ... dimethylcarbonate 2.00 curve: 1.048 curve_name: water ... dimethylcarbonate curve_x: 2.00 shortname: 1.048_water--dimethylcarbonate_2.00 geometry: NCIA_HB375x10:1.048_200 reference_value: -1.470 group: OH-O tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.049 water ... dimethylether 0.80 curve: 1.049 curve_name: water ... dimethylether curve_x: 0.80 shortname: 1.049_water--dimethylether_0.80 geometry: NCIA_HB375x10:1.049_080 reference_value: -1.892 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.049 water ... dimethylether 0.85 curve: 1.049 curve_name: water ... dimethylether curve_x: 0.85 shortname: 1.049_water--dimethylether_0.85 geometry: NCIA_HB375x10:1.049_085 reference_value: -4.073 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.049 water ... dimethylether 0.90 curve: 1.049 curve_name: water ... dimethylether curve_x: 0.90 shortname: 1.049_water--dimethylether_0.90 geometry: NCIA_HB375x10:1.049_090 reference_value: -5.297 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.049 water ... dimethylether 0.95 curve: 1.049 curve_name: water ... dimethylether curve_x: 0.95 shortname: 1.049_water--dimethylether_0.95 geometry: NCIA_HB375x10:1.049_095 reference_value: -5.882 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.049 water ... dimethylether 1.00 curve: 1.049 curve_name: water ... dimethylether curve_x: 1.00 shortname: 1.049_water--dimethylether_1.00 geometry: NCIA_HB375x10:1.049_100 reference_value: -6.049 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.049 water ... dimethylether 1.05 curve: 1.049 curve_name: water ... dimethylether curve_x: 1.05 shortname: 1.049_water--dimethylether_1.05 geometry: NCIA_HB375x10:1.049_105 reference_value: -5.950 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.049 water ... dimethylether 1.10 curve: 1.049 curve_name: water ... dimethylether curve_x: 1.10 shortname: 1.049_water--dimethylether_1.10 geometry: NCIA_HB375x10:1.049_110 reference_value: -5.690 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.049 water ... dimethylether 1.25 curve: 1.049 curve_name: water ... dimethylether curve_x: 1.25 shortname: 1.049_water--dimethylether_1.25 geometry: NCIA_HB375x10:1.049_125 reference_value: -4.538 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.049 water ... dimethylether 1.50 curve: 1.049 curve_name: water ... dimethylether curve_x: 1.50 shortname: 1.049_water--dimethylether_1.50 geometry: NCIA_HB375x10:1.049_150 reference_value: -2.789 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.049 water ... dimethylether 2.00 curve: 1.049 curve_name: water ... dimethylether curve_x: 2.00 shortname: 1.049_water--dimethylether_2.00 geometry: NCIA_HB375x10:1.049_200 reference_value: -1.096 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.050 water ... dimethylperoxide 0.80 curve: 1.050 curve_name: water ... dimethylperoxide curve_x: 0.80 shortname: 1.050_water--dimethylperoxide_0.80 geometry: NCIA_HB375x10:1.050_080 reference_value: -1.518 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.050 water ... dimethylperoxide 0.85 curve: 1.050 curve_name: water ... dimethylperoxide curve_x: 0.85 shortname: 1.050_water--dimethylperoxide_0.85 geometry: NCIA_HB375x10:1.050_085 reference_value: -3.483 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.050 water ... dimethylperoxide 0.90 curve: 1.050 curve_name: water ... dimethylperoxide curve_x: 0.90 shortname: 1.050_water--dimethylperoxide_0.90 geometry: NCIA_HB375x10:1.050_090 reference_value: -4.574 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.050 water ... dimethylperoxide 0.95 curve: 1.050 curve_name: water ... dimethylperoxide curve_x: 0.95 shortname: 1.050_water--dimethylperoxide_0.95 geometry: NCIA_HB375x10:1.050_095 reference_value: -5.086 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.050 water ... dimethylperoxide 1.00 curve: 1.050 curve_name: water ... dimethylperoxide curve_x: 1.00 shortname: 1.050_water--dimethylperoxide_1.00 geometry: NCIA_HB375x10:1.050_100 reference_value: -5.224 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.050 water ... dimethylperoxide 1.05 curve: 1.050 curve_name: water ... dimethylperoxide curve_x: 1.05 shortname: 1.050_water--dimethylperoxide_1.05 geometry: NCIA_HB375x10:1.050_105 reference_value: -5.127 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.050 water ... dimethylperoxide 1.10 curve: 1.050 curve_name: water ... dimethylperoxide curve_x: 1.10 shortname: 1.050_water--dimethylperoxide_1.10 geometry: NCIA_HB375x10:1.050_110 reference_value: -4.889 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.050 water ... dimethylperoxide 1.25 curve: 1.050 curve_name: water ... dimethylperoxide curve_x: 1.25 shortname: 1.050_water--dimethylperoxide_1.25 geometry: NCIA_HB375x10:1.050_125 reference_value: -3.864 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.050 water ... dimethylperoxide 1.50 curve: 1.050 curve_name: water ... dimethylperoxide curve_x: 1.50 shortname: 1.050_water--dimethylperoxide_1.50 geometry: NCIA_HB375x10:1.050_150 reference_value: -2.339 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.050 water ... dimethylperoxide 2.00 curve: 1.050 curve_name: water ... dimethylperoxide curve_x: 2.00 shortname: 1.050_water--dimethylperoxide_2.00 geometry: NCIA_HB375x10:1.050_200 reference_value: -0.887 group: OH-O tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.051 water ... furan 0.80 curve: 1.051 curve_name: water ... furan curve_x: 0.80 shortname: 1.051_water--furan_0.80 geometry: NCIA_HB375x10:1.051_080 reference_value: -0.433 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.051 water ... furan 0.85 curve: 1.051 curve_name: water ... furan curve_x: 0.85 shortname: 1.051_water--furan_0.85 geometry: NCIA_HB375x10:1.051_085 reference_value: -2.162 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.051 water ... furan 0.90 curve: 1.051 curve_name: water ... furan curve_x: 0.90 shortname: 1.051_water--furan_0.90 geometry: NCIA_HB375x10:1.051_090 reference_value: -3.111 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.051 water ... furan 0.95 curve: 1.051 curve_name: water ... furan curve_x: 0.95 shortname: 1.051_water--furan_0.95 geometry: NCIA_HB375x10:1.051_095 reference_value: -3.553 group: OH-O tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.051 water ... furan 1.00 curve: 1.051 curve_name: water ... furan curve_x: 1.00 shortname: 1.051_water--furan_1.00 geometry: NCIA_HB375x10:1.051_100 reference_value: -3.675 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.051 water ... furan 1.05 curve: 1.051 curve_name: water ... furan curve_x: 1.05 shortname: 1.051_water--furan_1.05 geometry: NCIA_HB375x10:1.051_105 reference_value: -3.600 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.051 water ... furan 1.10 curve: 1.051 curve_name: water ... furan curve_x: 1.10 shortname: 1.051_water--furan_1.10 geometry: NCIA_HB375x10:1.051_110 reference_value: -3.414 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.051 water ... furan 1.25 curve: 1.051 curve_name: water ... furan curve_x: 1.25 shortname: 1.051_water--furan_1.25 geometry: NCIA_HB375x10:1.051_125 reference_value: -2.626 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.051 water ... furan 1.50 curve: 1.051 curve_name: water ... furan curve_x: 1.50 shortname: 1.051_water--furan_1.50 geometry: NCIA_HB375x10:1.051_150 reference_value: -1.519 group: OH-O tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.051 water ... furan 2.00 curve: 1.051 curve_name: water ... furan curve_x: 2.00 shortname: 1.051_water--furan_2.00 geometry: NCIA_HB375x10:1.051_200 reference_value: -0.545 group: OH-O tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.052 water ... methanol 0.80 curve: 1.052 curve_name: water ... methanol curve_x: 0.80 shortname: 1.052_water--methanol_0.80 geometry: NCIA_HB375x10:1.052_080 reference_value: -1.669 group: OH-O tags: "1HB,s66dimer,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.052 water ... methanol 0.85 curve: 1.052 curve_name: water ... methanol curve_x: 0.85 shortname: 1.052_water--methanol_0.85 geometry: NCIA_HB375x10:1.052_085 reference_value: -3.809 group: OH-O tags: "1HB,s66dimer,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.052 water ... methanol 0.90 curve: 1.052 curve_name: water ... methanol curve_x: 0.90 shortname: 1.052_water--methanol_0.90 geometry: NCIA_HB375x10:1.052_090 reference_value: -5.012 group: OH-O tags: "1HB,s66dimer,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.052 water ... methanol 0.95 curve: 1.052 curve_name: water ... methanol curve_x: 0.95 shortname: 1.052_water--methanol_0.95 geometry: NCIA_HB375x10:1.052_095 reference_value: -5.590 group: OH-O tags: "1HB,s66dimer,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.052 water ... methanol 1.00 curve: 1.052 curve_name: water ... methanol curve_x: 1.00 shortname: 1.052_water--methanol_1.00 geometry: NCIA_HB375x10:1.052_100 reference_value: -5.761 group: OH-O tags: "1HB,s66dimer,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.052 water ... methanol 1.05 curve: 1.052 curve_name: water ... methanol curve_x: 1.05 shortname: 1.052_water--methanol_1.05 geometry: NCIA_HB375x10:1.052_105 reference_value: -5.673 group: OH-O tags: "1HB,s66dimer,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.052 water ... methanol 1.10 curve: 1.052 curve_name: water ... methanol curve_x: 1.10 shortname: 1.052_water--methanol_1.10 geometry: NCIA_HB375x10:1.052_110 reference_value: -5.429 group: OH-O tags: "1HB,s66dimer,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.052 water ... methanol 1.25 curve: 1.052 curve_name: water ... methanol curve_x: 1.25 shortname: 1.052_water--methanol_1.25 geometry: NCIA_HB375x10:1.052_125 reference_value: -4.339 group: OH-O tags: "1HB,s66dimer,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.052 water ... methanol 1.50 curve: 1.052 curve_name: water ... methanol curve_x: 1.50 shortname: 1.052_water--methanol_1.50 geometry: NCIA_HB375x10:1.052_150 reference_value: -2.682 group: OH-O tags: "1HB,s66dimer,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.052 water ... methanol 2.00 curve: 1.052 curve_name: water ... methanol curve_x: 2.00 shortname: 1.052_water--methanol_2.00 geometry: NCIA_HB375x10:1.052_200 reference_value: -1.078 group: OH-O tags: "1HB,s66dimer,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.053 water ... methylacetate 0.80 curve: 1.053 curve_name: water ... methylacetate curve_x: 0.80 shortname: 1.053_water--methylacetate_0.80 geometry: NCIA_HB375x10:1.053_080 reference_value: -2.580 group: OH-O tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.053 water ... methylacetate 0.85 curve: 1.053 curve_name: water ... methylacetate curve_x: 0.85 shortname: 1.053_water--methylacetate_0.85 geometry: NCIA_HB375x10:1.053_085 reference_value: -4.765 group: OH-O tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.053 water ... methylacetate 0.90 curve: 1.053 curve_name: water ... methylacetate curve_x: 0.90 shortname: 1.053_water--methylacetate_0.90 geometry: NCIA_HB375x10:1.053_090 reference_value: -5.997 group: OH-O tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.053 water ... methylacetate 0.95 curve: 1.053 curve_name: water ... methylacetate curve_x: 0.95 shortname: 1.053_water--methylacetate_0.95 geometry: NCIA_HB375x10:1.053_095 reference_value: -6.590 group: OH-O tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.053 water ... methylacetate 1.00 curve: 1.053 curve_name: water ... methylacetate curve_x: 1.00 shortname: 1.053_water--methylacetate_1.00 geometry: NCIA_HB375x10:1.053_100 reference_value: -6.760 group: OH-O tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.053 water ... methylacetate 1.05 curve: 1.053 curve_name: water ... methylacetate curve_x: 1.05 shortname: 1.053_water--methylacetate_1.05 geometry: NCIA_HB375x10:1.053_105 reference_value: -6.659 group: OH-O tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.053 water ... methylacetate 1.10 curve: 1.053 curve_name: water ... methylacetate curve_x: 1.10 shortname: 1.053_water--methylacetate_1.10 geometry: NCIA_HB375x10:1.053_110 reference_value: -6.391 group: OH-O tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.053 water ... methylacetate 1.25 curve: 1.053 curve_name: water ... methylacetate curve_x: 1.25 shortname: 1.053_water--methylacetate_1.25 geometry: NCIA_HB375x10:1.053_125 reference_value: -5.185 group: OH-O tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.053 water ... methylacetate 1.50 curve: 1.053 curve_name: water ... methylacetate curve_x: 1.50 shortname: 1.053_water--methylacetate_1.50 geometry: NCIA_HB375x10:1.053_150 reference_value: -3.285 group: OH-O tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.053 water ... methylacetate 2.00 curve: 1.053 curve_name: water ... methylacetate curve_x: 2.00 shortname: 1.053_water--methylacetate_2.00 geometry: NCIA_HB375x10:1.053_200 reference_value: -1.326 group: OH-O tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.054 water ... nitromethane 0.80 curve: 1.054 curve_name: water ... nitromethane curve_x: 0.80 shortname: 1.054_water--nitromethane_0.80 geometry: NCIA_HB375x10:1.054_080 reference_value: -1.894 group: OH-O tags: "1HB,s66mono,cluster020,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.054 water ... nitromethane 0.85 curve: 1.054 curve_name: water ... nitromethane curve_x: 0.85 shortname: 1.054_water--nitromethane_0.85 geometry: NCIA_HB375x10:1.054_085 reference_value: -4.013 group: OH-O tags: "1HB,s66mono,cluster020,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.054 water ... nitromethane 0.90 curve: 1.054 curve_name: water ... nitromethane curve_x: 0.90 shortname: 1.054_water--nitromethane_0.90 geometry: NCIA_HB375x10:1.054_090 reference_value: -5.203 group: OH-O tags: "1HB,s66mono,cluster020,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.054 water ... nitromethane 0.95 curve: 1.054 curve_name: water ... nitromethane curve_x: 0.95 shortname: 1.054_water--nitromethane_0.95 geometry: NCIA_HB375x10:1.054_095 reference_value: -5.770 group: OH-O tags: "1HB,s66mono,cluster020,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.054 water ... nitromethane 1.00 curve: 1.054 curve_name: water ... nitromethane curve_x: 1.00 shortname: 1.054_water--nitromethane_1.00 geometry: NCIA_HB375x10:1.054_100 reference_value: -5.929 group: OH-O tags: "1HB,s66mono,cluster020,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.054 water ... nitromethane 1.05 curve: 1.054 curve_name: water ... nitromethane curve_x: 1.05 shortname: 1.054_water--nitromethane_1.05 geometry: NCIA_HB375x10:1.054_105 reference_value: -5.827 group: OH-O tags: "1HB,s66mono,cluster020,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.054 water ... nitromethane 1.10 curve: 1.054 curve_name: water ... nitromethane curve_x: 1.10 shortname: 1.054_water--nitromethane_1.10 geometry: NCIA_HB375x10:1.054_110 reference_value: -5.567 group: OH-O tags: "1HB,s66mono,cluster020,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.054 water ... nitromethane 1.25 curve: 1.054 curve_name: water ... nitromethane curve_x: 1.25 shortname: 1.054_water--nitromethane_1.25 geometry: NCIA_HB375x10:1.054_125 reference_value: -4.423 group: OH-O tags: "1HB,s66mono,cluster020,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.054 water ... nitromethane 1.50 curve: 1.054 curve_name: water ... nitromethane curve_x: 1.50 shortname: 1.054_water--nitromethane_1.50 geometry: NCIA_HB375x10:1.054_150 reference_value: -2.684 group: OH-O tags: "1HB,s66mono,cluster020,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.054 water ... nitromethane 2.00 curve: 1.054 curve_name: water ... nitromethane curve_x: 2.00 shortname: 1.054_water--nitromethane_2.00 geometry: NCIA_HB375x10:1.054_200 reference_value: -1.013 group: OH-O tags: "1HB,s66mono,cluster020,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.055 water ... nitrosomethane 0.80 curve: 1.055 curve_name: water ... nitrosomethane curve_x: 0.80 shortname: 1.055_water--nitrosomethane_0.80 geometry: NCIA_HB375x10:1.055_080 reference_value: -0.904 group: OH-O tags: "1HB,s66mono,cluster050,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.055 water ... nitrosomethane 0.85 curve: 1.055 curve_name: water ... nitrosomethane curve_x: 0.85 shortname: 1.055_water--nitrosomethane_0.85 geometry: NCIA_HB375x10:1.055_085 reference_value: -2.731 group: OH-O tags: "1HB,s66mono,cluster050,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.055 water ... nitrosomethane 0.90 curve: 1.055 curve_name: water ... nitrosomethane curve_x: 0.90 shortname: 1.055_water--nitrosomethane_0.90 geometry: NCIA_HB375x10:1.055_090 reference_value: -3.759 group: OH-O tags: "1HB,s66mono,cluster050,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.055 water ... nitrosomethane 0.95 curve: 1.055 curve_name: water ... nitrosomethane curve_x: 0.95 shortname: 1.055_water--nitrosomethane_0.95 geometry: NCIA_HB375x10:1.055_095 reference_value: -4.257 group: OH-O tags: "1HB,s66mono,cluster050,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.055 water ... nitrosomethane 1.00 curve: 1.055 curve_name: water ... nitrosomethane curve_x: 1.00 shortname: 1.055_water--nitrosomethane_1.00 geometry: NCIA_HB375x10:1.055_100 reference_value: -4.412 group: OH-O tags: "1HB,s66mono,cluster050,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.055 water ... nitrosomethane 1.05 curve: 1.055 curve_name: water ... nitrosomethane curve_x: 1.05 shortname: 1.055_water--nitrosomethane_1.05 geometry: NCIA_HB375x10:1.055_105 reference_value: -4.351 group: OH-O tags: "1HB,s66mono,cluster050,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.055 water ... nitrosomethane 1.10 curve: 1.055 curve_name: water ... nitrosomethane curve_x: 1.10 shortname: 1.055_water--nitrosomethane_1.10 geometry: NCIA_HB375x10:1.055_110 reference_value: -4.160 group: OH-O tags: "1HB,s66mono,cluster050,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.055 water ... nitrosomethane 1.25 curve: 1.055 curve_name: water ... nitrosomethane curve_x: 1.25 shortname: 1.055_water--nitrosomethane_1.25 geometry: NCIA_HB375x10:1.055_125 reference_value: -3.290 group: OH-O tags: "1HB,s66mono,cluster050,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.055 water ... nitrosomethane 1.50 curve: 1.055 curve_name: water ... nitrosomethane curve_x: 1.50 shortname: 1.055_water--nitrosomethane_1.50 geometry: NCIA_HB375x10:1.055_150 reference_value: -1.974 group: OH-O tags: "1HB,s66mono,cluster050,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.055 water ... nitrosomethane 2.00 curve: 1.055 curve_name: water ... nitrosomethane curve_x: 2.00 shortname: 1.055_water--nitrosomethane_2.00 geometry: NCIA_HB375x10:1.055_200 reference_value: -0.733 group: OH-O tags: "1HB,s66mono,cluster050,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.056 water ... N-methylacetamide 0.80 curve: 1.056 curve_name: water ... N-methylacetamide curve_x: 0.80 shortname: 1.056_water--Nmethylacetamide_0.80 geometry: NCIA_HB375x10:1.056_080 reference_value: -3.722 group: OH-O tags: "1HB,s66dimer,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.056 water ... N-methylacetamide 0.85 curve: 1.056 curve_name: water ... N-methylacetamide curve_x: 0.85 shortname: 1.056_water--Nmethylacetamide_0.85 geometry: NCIA_HB375x10:1.056_085 reference_value: -6.107 group: OH-O tags: "1HB,s66dimer,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.056 water ... N-methylacetamide 0.90 curve: 1.056 curve_name: water ... N-methylacetamide curve_x: 0.90 shortname: 1.056_water--Nmethylacetamide_0.90 geometry: NCIA_HB375x10:1.056_090 reference_value: -7.465 group: OH-O tags: "1HB,s66dimer,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.056 water ... N-methylacetamide 0.95 curve: 1.056 curve_name: water ... N-methylacetamide curve_x: 0.95 shortname: 1.056_water--Nmethylacetamide_0.95 geometry: NCIA_HB375x10:1.056_095 reference_value: -8.126 group: OH-O tags: "1HB,s66dimer,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.056 water ... N-methylacetamide 1.00 curve: 1.056 curve_name: water ... N-methylacetamide curve_x: 1.00 shortname: 1.056_water--Nmethylacetamide_1.00 geometry: NCIA_HB375x10:1.056_100 reference_value: -8.321 group: OH-O tags: "1HB,s66dimer,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.056 water ... N-methylacetamide 1.05 curve: 1.056 curve_name: water ... N-methylacetamide curve_x: 1.05 shortname: 1.056_water--Nmethylacetamide_1.05 geometry: NCIA_HB375x10:1.056_105 reference_value: -8.214 group: OH-O tags: "1HB,s66dimer,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.056 water ... N-methylacetamide 1.10 curve: 1.056 curve_name: water ... N-methylacetamide curve_x: 1.10 shortname: 1.056_water--Nmethylacetamide_1.10 geometry: NCIA_HB375x10:1.056_110 reference_value: -7.916 group: OH-O tags: "1HB,s66dimer,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.056 water ... N-methylacetamide 1.25 curve: 1.056 curve_name: water ... N-methylacetamide curve_x: 1.25 shortname: 1.056_water--Nmethylacetamide_1.25 geometry: NCIA_HB375x10:1.056_125 reference_value: -6.543 group: OH-O tags: "1HB,s66dimer,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.056 water ... N-methylacetamide 1.50 curve: 1.056 curve_name: water ... N-methylacetamide curve_x: 1.50 shortname: 1.056_water--Nmethylacetamide_1.50 geometry: NCIA_HB375x10:1.056_150 reference_value: -4.302 group: OH-O tags: "1HB,s66dimer,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.056 water ... N-methylacetamide 2.00 curve: 1.056 curve_name: water ... N-methylacetamide curve_x: 2.00 shortname: 1.056_water--Nmethylacetamide_2.00 geometry: NCIA_HB375x10:1.056_200 reference_value: -1.860 group: OH-O tags: "1HB,s66dimer,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.057 water ... phenol 0.80 curve: 1.057 curve_name: water ... phenol curve_x: 0.80 shortname: 1.057_water--phenol_0.80 geometry: NCIA_HB375x10:1.057_080 reference_value: -1.173 group: OH-O tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.057 water ... phenol 0.85 curve: 1.057 curve_name: water ... phenol curve_x: 0.85 shortname: 1.057_water--phenol_0.85 geometry: NCIA_HB375x10:1.057_085 reference_value: -3.035 group: OH-O tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.057 water ... phenol 0.90 curve: 1.057 curve_name: water ... phenol curve_x: 0.90 shortname: 1.057_water--phenol_0.90 geometry: NCIA_HB375x10:1.057_090 reference_value: -4.075 group: OH-O tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.057 water ... phenol 0.95 curve: 1.057 curve_name: water ... phenol curve_x: 0.95 shortname: 1.057_water--phenol_0.95 geometry: NCIA_HB375x10:1.057_095 reference_value: -4.570 group: OH-O tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.057 water ... phenol 1.00 curve: 1.057 curve_name: water ... phenol curve_x: 1.00 shortname: 1.057_water--phenol_1.00 geometry: NCIA_HB375x10:1.057_100 reference_value: -4.714 group: OH-O tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.057 water ... phenol 1.05 curve: 1.057 curve_name: water ... phenol curve_x: 1.05 shortname: 1.057_water--phenol_1.05 geometry: NCIA_HB375x10:1.057_105 reference_value: -4.636 group: OH-O tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.057 water ... phenol 1.10 curve: 1.057 curve_name: water ... phenol curve_x: 1.10 shortname: 1.057_water--phenol_1.10 geometry: NCIA_HB375x10:1.057_110 reference_value: -4.425 group: OH-O tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.057 water ... phenol 1.25 curve: 1.057 curve_name: water ... phenol curve_x: 1.25 shortname: 1.057_water--phenol_1.25 geometry: NCIA_HB375x10:1.057_125 reference_value: -3.497 group: OH-O tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.057 water ... phenol 1.50 curve: 1.057 curve_name: water ... phenol curve_x: 1.50 shortname: 1.057_water--phenol_1.50 geometry: NCIA_HB375x10:1.057_150 reference_value: -2.099 group: OH-O tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.057 water ... phenol 2.00 curve: 1.057 curve_name: water ... phenol curve_x: 2.00 shortname: 1.057_water--phenol_2.00 geometry: NCIA_HB375x10:1.057_200 reference_value: -0.768 group: OH-O tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.058 water ... water 0.80 curve: 1.058 curve_name: water ... water curve_x: 0.80 shortname: 1.058_water--water_0.80 geometry: NCIA_HB375x10:1.058_080 reference_value: -1.185 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.058 water ... water 0.85 curve: 1.058 curve_name: water ... water curve_x: 0.85 shortname: 1.058_water--water_0.85 geometry: NCIA_HB375x10:1.058_085 reference_value: -3.194 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.058 water ... water 0.90 curve: 1.058 curve_name: water ... water curve_x: 0.90 shortname: 1.058_water--water_0.90 geometry: NCIA_HB375x10:1.058_090 reference_value: -4.323 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.058 water ... water 0.95 curve: 1.058 curve_name: water ... water curve_x: 0.95 shortname: 1.058_water--water_0.95 geometry: NCIA_HB375x10:1.058_095 reference_value: -4.869 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.058 water ... water 1.00 curve: 1.058 curve_name: water ... water curve_x: 1.00 shortname: 1.058_water--water_1.00 geometry: NCIA_HB375x10:1.058_100 reference_value: -5.038 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.058 water ... water 1.05 curve: 1.058 curve_name: water ... water curve_x: 1.05 shortname: 1.058_water--water_1.05 geometry: NCIA_HB375x10:1.058_105 reference_value: -4.969 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.058 water ... water 1.10 curve: 1.058 curve_name: water ... water curve_x: 1.10 shortname: 1.058_water--water_1.10 geometry: NCIA_HB375x10:1.058_110 reference_value: -4.756 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.058 water ... water 1.25 curve: 1.058 curve_name: water ... water curve_x: 1.25 shortname: 1.058_water--water_1.25 geometry: NCIA_HB375x10:1.058_125 reference_value: -3.798 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.058 water ... water 1.50 curve: 1.058 curve_name: water ... water curve_x: 1.50 shortname: 1.058_water--water_1.50 geometry: NCIA_HB375x10:1.058_150 reference_value: -2.350 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.058 water ... water 2.00 curve: 1.058 curve_name: water ... water curve_x: 2.00 shortname: 1.058_water--water_2.00 geometry: NCIA_HB375x10:1.058_200 reference_value: -0.960 group: OH-O tags: "1HB,s66mono,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.059 acetic acid ... acetic acid 0.80 curve: 1.059 curve_name: acetic acid ... acetic acid curve_x: 0.80 shortname: 1.059_aceticacid--aceticacid_0.80 geometry: NCIA_HB375x10:1.059_080 reference_value: -8.973 group: OH-O tags: "2HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.059 acetic acid ... acetic acid 0.85 curve: 1.059 curve_name: acetic acid ... acetic acid curve_x: 0.85 shortname: 1.059_aceticacid--aceticacid_0.85 geometry: NCIA_HB375x10:1.059_085 reference_value: -14.900 group: OH-O tags: "2HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.059 acetic acid ... acetic acid 0.90 curve: 1.059 curve_name: acetic acid ... acetic acid curve_x: 0.90 shortname: 1.059_aceticacid--aceticacid_0.90 geometry: NCIA_HB375x10:1.059_090 reference_value: -18.303 group: OH-O tags: "2HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.059 acetic acid ... acetic acid 0.95 curve: 1.059 curve_name: acetic acid ... acetic acid curve_x: 0.95 shortname: 1.059_aceticacid--aceticacid_0.95 geometry: NCIA_HB375x10:1.059_095 reference_value: -19.988 group: OH-O tags: "2HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.059 acetic acid ... acetic acid 1.00 curve: 1.059 curve_name: acetic acid ... acetic acid curve_x: 1.00 shortname: 1.059_aceticacid--aceticacid_1.00 geometry: NCIA_HB375x10:1.059_100 reference_value: -20.518 group: OH-O tags: "2HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.059 acetic acid ... acetic acid 1.05 curve: 1.059 curve_name: acetic acid ... acetic acid curve_x: 1.05 shortname: 1.059_aceticacid--aceticacid_1.05 geometry: NCIA_HB375x10:1.059_105 reference_value: -20.285 group: OH-O tags: "2HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.059 acetic acid ... acetic acid 1.10 curve: 1.059 curve_name: acetic acid ... acetic acid curve_x: 1.10 shortname: 1.059_aceticacid--aceticacid_1.10 geometry: NCIA_HB375x10:1.059_110 reference_value: -19.566 group: OH-O tags: "2HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.059 acetic acid ... acetic acid 1.25 curve: 1.059 curve_name: acetic acid ... acetic acid curve_x: 1.25 shortname: 1.059_aceticacid--aceticacid_1.25 geometry: NCIA_HB375x10:1.059_125 reference_value: -16.135 group: OH-O tags: "2HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.059 acetic acid ... acetic acid 1.50 curve: 1.059 curve_name: acetic acid ... acetic acid curve_x: 1.50 shortname: 1.059_aceticacid--aceticacid_1.50 geometry: NCIA_HB375x10:1.059_150 reference_value: -10.397 group: OH-O tags: "2HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.059 acetic acid ... acetic acid 2.00 curve: 1.059 curve_name: acetic acid ... acetic acid curve_x: 2.00 shortname: 1.059_aceticacid--aceticacid_2.00 geometry: NCIA_HB375x10:1.059_200 reference_value: -4.132 group: OH-O tags: "2HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.060 phenol ... acetic acid 0.80 curve: 1.060 curve_name: phenol ... acetic acid curve_x: 0.80 shortname: 1.060_phenol--aceticacid_0.80 geometry: NCIA_HB375x10:1.060_080 reference_value: -5.590 group: OH-O tags: "2HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.060 phenol ... acetic acid 0.85 curve: 1.060 curve_name: phenol ... acetic acid curve_x: 0.85 shortname: 1.060_phenol--aceticacid_0.85 geometry: NCIA_HB375x10:1.060_085 reference_value: -8.740 group: OH-O tags: "2HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.060 phenol ... acetic acid 0.90 curve: 1.060 curve_name: phenol ... acetic acid curve_x: 0.90 shortname: 1.060_phenol--aceticacid_0.90 geometry: NCIA_HB375x10:1.060_090 reference_value: -10.555 group: OH-O tags: "2HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.060 phenol ... acetic acid 0.95 curve: 1.060 curve_name: phenol ... acetic acid curve_x: 0.95 shortname: 1.060_phenol--aceticacid_0.95 geometry: NCIA_HB375x10:1.060_095 reference_value: -11.438 group: OH-O tags: "2HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.060 phenol ... acetic acid 1.00 curve: 1.060 curve_name: phenol ... acetic acid curve_x: 1.00 shortname: 1.060_phenol--aceticacid_1.00 geometry: NCIA_HB375x10:1.060_100 reference_value: -11.683 group: OH-O tags: "2HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.060 phenol ... acetic acid 1.05 curve: 1.060 curve_name: phenol ... acetic acid curve_x: 1.05 shortname: 1.060_phenol--aceticacid_1.05 geometry: NCIA_HB375x10:1.060_105 reference_value: -11.503 group: OH-O tags: "2HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.060 phenol ... acetic acid 1.10 curve: 1.060 curve_name: phenol ... acetic acid curve_x: 1.10 shortname: 1.060_phenol--aceticacid_1.10 geometry: NCIA_HB375x10:1.060_110 reference_value: -11.049 group: OH-O tags: "2HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.060 phenol ... acetic acid 1.25 curve: 1.060 curve_name: phenol ... acetic acid curve_x: 1.25 shortname: 1.060_phenol--aceticacid_1.25 geometry: NCIA_HB375x10:1.060_125 reference_value: -8.983 group: OH-O tags: "2HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.060 phenol ... acetic acid 1.50 curve: 1.060 curve_name: phenol ... acetic acid curve_x: 1.50 shortname: 1.060_phenol--aceticacid_1.50 geometry: NCIA_HB375x10:1.060_150 reference_value: -5.626 group: OH-O tags: "2HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.060 phenol ... acetic acid 2.00 curve: 1.060 curve_name: phenol ... acetic acid curve_x: 2.00 shortname: 1.060_phenol--aceticacid_2.00 geometry: NCIA_HB375x10:1.060_200 reference_value: -2.144 group: OH-O tags: "2HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.001 1H-pyrrole ... acetaldehyde 0.80 curve: 2.001 curve_name: 1H-pyrrole ... acetaldehyde curve_x: 0.80 shortname: 2.001_1Hpyrrole--acetaldehyde_0.80 geometry: NCIA_HB375x10:2.001_080 reference_value: -1.984 group: NH-O tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.001 1H-pyrrole ... acetaldehyde 0.85 curve: 2.001 curve_name: 1H-pyrrole ... acetaldehyde curve_x: 0.85 shortname: 2.001_1Hpyrrole--acetaldehyde_0.85 geometry: NCIA_HB375x10:2.001_085 reference_value: -4.217 group: NH-O tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.001 1H-pyrrole ... acetaldehyde 0.90 curve: 2.001 curve_name: 1H-pyrrole ... acetaldehyde curve_x: 0.90 shortname: 2.001_1Hpyrrole--acetaldehyde_0.90 geometry: NCIA_HB375x10:2.001_090 reference_value: -5.458 group: NH-O tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.001 1H-pyrrole ... acetaldehyde 0.95 curve: 2.001 curve_name: 1H-pyrrole ... acetaldehyde curve_x: 0.95 shortname: 2.001_1Hpyrrole--acetaldehyde_0.95 geometry: NCIA_HB375x10:2.001_095 reference_value: -6.038 group: NH-O tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.001 1H-pyrrole ... acetaldehyde 1.00 curve: 2.001 curve_name: 1H-pyrrole ... acetaldehyde curve_x: 1.00 shortname: 2.001_1Hpyrrole--acetaldehyde_1.00 geometry: NCIA_HB375x10:2.001_100 reference_value: -6.188 group: NH-O tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.001 1H-pyrrole ... acetaldehyde 1.05 curve: 2.001 curve_name: 1H-pyrrole ... acetaldehyde curve_x: 1.05 shortname: 2.001_1Hpyrrole--acetaldehyde_1.05 geometry: NCIA_HB375x10:2.001_105 reference_value: -6.069 group: NH-O tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.001 1H-pyrrole ... acetaldehyde 1.10 curve: 2.001 curve_name: 1H-pyrrole ... acetaldehyde curve_x: 1.10 shortname: 2.001_1Hpyrrole--acetaldehyde_1.10 geometry: NCIA_HB375x10:2.001_110 reference_value: -5.788 group: NH-O tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.001 1H-pyrrole ... acetaldehyde 1.25 curve: 2.001 curve_name: 1H-pyrrole ... acetaldehyde curve_x: 1.25 shortname: 2.001_1Hpyrrole--acetaldehyde_1.25 geometry: NCIA_HB375x10:2.001_125 reference_value: -4.600 group: NH-O tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.001 1H-pyrrole ... acetaldehyde 1.50 curve: 2.001 curve_name: 1H-pyrrole ... acetaldehyde curve_x: 1.50 shortname: 2.001_1Hpyrrole--acetaldehyde_1.50 geometry: NCIA_HB375x10:2.001_150 reference_value: -2.850 group: NH-O tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.001 1H-pyrrole ... acetaldehyde 2.00 curve: 2.001 curve_name: 1H-pyrrole ... acetaldehyde curve_x: 2.00 shortname: 2.001_1Hpyrrole--acetaldehyde_2.00 geometry: NCIA_HB375x10:2.001_200 reference_value: -1.180 group: NH-O tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.002 1H-pyrrole ... acetamide 0.80 curve: 2.002 curve_name: 1H-pyrrole ... acetamide curve_x: 0.80 shortname: 2.002_1Hpyrrole--acetamide_0.80 geometry: NCIA_HB375x10:2.002_080 reference_value: -4.787 group: NH-O tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.002 1H-pyrrole ... acetamide 0.85 curve: 2.002 curve_name: 1H-pyrrole ... acetamide curve_x: 0.85 shortname: 2.002_1Hpyrrole--acetamide_0.85 geometry: NCIA_HB375x10:2.002_085 reference_value: -7.355 group: NH-O tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.002 1H-pyrrole ... acetamide 0.90 curve: 2.002 curve_name: 1H-pyrrole ... acetamide curve_x: 0.90 shortname: 2.002_1Hpyrrole--acetamide_0.90 geometry: NCIA_HB375x10:2.002_090 reference_value: -8.811 group: NH-O tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.002 1H-pyrrole ... acetamide 0.95 curve: 2.002 curve_name: 1H-pyrrole ... acetamide curve_x: 0.95 shortname: 2.002_1Hpyrrole--acetamide_0.95 geometry: NCIA_HB375x10:2.002_095 reference_value: -9.503 group: NH-O tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.002 1H-pyrrole ... acetamide 1.00 curve: 2.002 curve_name: 1H-pyrrole ... acetamide curve_x: 1.00 shortname: 2.002_1Hpyrrole--acetamide_1.00 geometry: NCIA_HB375x10:2.002_100 reference_value: -9.680 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.002 1H-pyrrole ... acetamide 1.05 curve: 2.002 curve_name: 1H-pyrrole ... acetamide curve_x: 1.05 shortname: 2.002_1Hpyrrole--acetamide_1.05 geometry: NCIA_HB375x10:2.002_105 reference_value: -9.518 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.002 1H-pyrrole ... acetamide 1.10 curve: 2.002 curve_name: 1H-pyrrole ... acetamide curve_x: 1.10 shortname: 2.002_1Hpyrrole--acetamide_1.10 geometry: NCIA_HB375x10:2.002_110 reference_value: -9.142 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.002 1H-pyrrole ... acetamide 1.25 curve: 2.002 curve_name: 1H-pyrrole ... acetamide curve_x: 1.25 shortname: 2.002_1Hpyrrole--acetamide_1.25 geometry: NCIA_HB375x10:2.002_125 reference_value: -7.471 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.002 1H-pyrrole ... acetamide 1.50 curve: 2.002 curve_name: 1H-pyrrole ... acetamide curve_x: 1.50 shortname: 2.002_1Hpyrrole--acetamide_1.50 geometry: NCIA_HB375x10:2.002_150 reference_value: -4.778 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.002 1H-pyrrole ... acetamide 2.00 curve: 2.002 curve_name: 1H-pyrrole ... acetamide curve_x: 2.00 shortname: 2.002_1Hpyrrole--acetamide_2.00 geometry: NCIA_HB375x10:2.002_200 reference_value: -1.926 group: NH-O tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.003 1H-pyrrole ... acetic acid 0.80 curve: 2.003 curve_name: 1H-pyrrole ... acetic acid curve_x: 0.80 shortname: 2.003_1Hpyrrole--aceticacid_0.80 geometry: NCIA_HB375x10:2.003_080 reference_value: -2.439 group: NH-O tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.003 1H-pyrrole ... acetic acid 0.85 curve: 2.003 curve_name: 1H-pyrrole ... acetic acid curve_x: 0.85 shortname: 2.003_1Hpyrrole--aceticacid_0.85 geometry: NCIA_HB375x10:2.003_085 reference_value: -4.659 group: NH-O tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.003 1H-pyrrole ... acetic acid 0.90 curve: 2.003 curve_name: 1H-pyrrole ... acetic acid curve_x: 0.90 shortname: 2.003_1Hpyrrole--aceticacid_0.90 geometry: NCIA_HB375x10:2.003_090 reference_value: -5.914 group: NH-O tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.003 1H-pyrrole ... acetic acid 0.95 curve: 2.003 curve_name: 1H-pyrrole ... acetic acid curve_x: 0.95 shortname: 2.003_1Hpyrrole--aceticacid_0.95 geometry: NCIA_HB375x10:2.003_095 reference_value: -6.520 group: NH-O tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.003 1H-pyrrole ... acetic acid 1.00 curve: 2.003 curve_name: 1H-pyrrole ... acetic acid curve_x: 1.00 shortname: 2.003_1Hpyrrole--aceticacid_1.00 geometry: NCIA_HB375x10:2.003_100 reference_value: -6.696 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.003 1H-pyrrole ... acetic acid 1.05 curve: 2.003 curve_name: 1H-pyrrole ... acetic acid curve_x: 1.05 shortname: 2.003_1Hpyrrole--aceticacid_1.05 geometry: NCIA_HB375x10:2.003_105 reference_value: -6.596 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.003 1H-pyrrole ... acetic acid 1.10 curve: 2.003 curve_name: 1H-pyrrole ... acetic acid curve_x: 1.10 shortname: 2.003_1Hpyrrole--aceticacid_1.10 geometry: NCIA_HB375x10:2.003_110 reference_value: -6.327 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.003 1H-pyrrole ... acetic acid 1.25 curve: 2.003 curve_name: 1H-pyrrole ... acetic acid curve_x: 1.25 shortname: 2.003_1Hpyrrole--aceticacid_1.25 geometry: NCIA_HB375x10:2.003_125 reference_value: -5.115 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.003 1H-pyrrole ... acetic acid 1.50 curve: 2.003 curve_name: 1H-pyrrole ... acetic acid curve_x: 1.50 shortname: 2.003_1Hpyrrole--aceticacid_1.50 geometry: NCIA_HB375x10:2.003_150 reference_value: -3.219 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.003 1H-pyrrole ... acetic acid 2.00 curve: 2.003 curve_name: 1H-pyrrole ... acetic acid curve_x: 2.00 shortname: 2.003_1Hpyrrole--aceticacid_2.00 geometry: NCIA_HB375x10:2.003_200 reference_value: -1.296 group: NH-O tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.004 1H-pyrrole ... acetone 0.80 curve: 2.004 curve_name: 1H-pyrrole ... acetone curve_x: 0.80 shortname: 2.004_1Hpyrrole--acetone_0.80 geometry: NCIA_HB375x10:2.004_080 reference_value: -2.496 group: NH-O tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.004 1H-pyrrole ... acetone 0.85 curve: 2.004 curve_name: 1H-pyrrole ... acetone curve_x: 0.85 shortname: 2.004_1Hpyrrole--acetone_0.85 geometry: NCIA_HB375x10:2.004_085 reference_value: -4.924 group: NH-O tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.004 1H-pyrrole ... acetone 0.90 curve: 2.004 curve_name: 1H-pyrrole ... acetone curve_x: 0.90 shortname: 2.004_1Hpyrrole--acetone_0.90 geometry: NCIA_HB375x10:2.004_090 reference_value: -6.222 group: NH-O tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.004 1H-pyrrole ... acetone 0.95 curve: 2.004 curve_name: 1H-pyrrole ... acetone curve_x: 0.95 shortname: 2.004_1Hpyrrole--acetone_0.95 geometry: NCIA_HB375x10:2.004_095 reference_value: -6.779 group: NH-O tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.004 1H-pyrrole ... acetone 1.00 curve: 2.004 curve_name: 1H-pyrrole ... acetone curve_x: 1.00 shortname: 2.004_1Hpyrrole--acetone_1.00 geometry: NCIA_HB375x10:2.004_100 reference_value: -6.866 group: NH-O tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.004 1H-pyrrole ... acetone 1.05 curve: 2.004 curve_name: 1H-pyrrole ... acetone curve_x: 1.05 shortname: 2.004_1Hpyrrole--acetone_1.05 geometry: NCIA_HB375x10:2.004_105 reference_value: -6.666 group: NH-O tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.004 1H-pyrrole ... acetone 1.10 curve: 2.004 curve_name: 1H-pyrrole ... acetone curve_x: 1.10 shortname: 2.004_1Hpyrrole--acetone_1.10 geometry: NCIA_HB375x10:2.004_110 reference_value: -6.301 group: NH-O tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.004 1H-pyrrole ... acetone 1.25 curve: 2.004 curve_name: 1H-pyrrole ... acetone curve_x: 1.25 shortname: 2.004_1Hpyrrole--acetone_1.25 geometry: NCIA_HB375x10:2.004_125 reference_value: -4.895 group: NH-O tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.004 1H-pyrrole ... acetone 1.50 curve: 2.004 curve_name: 1H-pyrrole ... acetone curve_x: 1.50 shortname: 2.004_1Hpyrrole--acetone_1.50 geometry: NCIA_HB375x10:2.004_150 reference_value: -2.942 group: NH-O tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.004 1H-pyrrole ... acetone 2.00 curve: 2.004 curve_name: 1H-pyrrole ... acetone curve_x: 2.00 shortname: 2.004_1Hpyrrole--acetone_2.00 geometry: NCIA_HB375x10:2.004_200 reference_value: -1.150 group: NH-O tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.005 1H-pyrrole ... dimethylcarbonate 0.80 curve: 2.005 curve_name: 1H-pyrrole ... dimethylcarbonate curve_x: 0.80 shortname: 2.005_1Hpyrrole--dimethylcarbonate_0.80 geometry: NCIA_HB375x10:2.005_080 reference_value: -3.130 group: NH-O tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.005 1H-pyrrole ... dimethylcarbonate 0.85 curve: 2.005 curve_name: 1H-pyrrole ... dimethylcarbonate curve_x: 0.85 shortname: 2.005_1Hpyrrole--dimethylcarbonate_0.85 geometry: NCIA_HB375x10:2.005_085 reference_value: -5.425 group: NH-O tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.005 1H-pyrrole ... dimethylcarbonate 0.90 curve: 2.005 curve_name: 1H-pyrrole ... dimethylcarbonate curve_x: 0.90 shortname: 2.005_1Hpyrrole--dimethylcarbonate_0.90 geometry: NCIA_HB375x10:2.005_090 reference_value: -6.720 group: NH-O tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.005 1H-pyrrole ... dimethylcarbonate 0.95 curve: 2.005 curve_name: 1H-pyrrole ... dimethylcarbonate curve_x: 0.95 shortname: 2.005_1Hpyrrole--dimethylcarbonate_0.95 geometry: NCIA_HB375x10:2.005_095 reference_value: -7.341 group: NH-O tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.005 1H-pyrrole ... dimethylcarbonate 1.00 curve: 2.005 curve_name: 1H-pyrrole ... dimethylcarbonate curve_x: 1.00 shortname: 2.005_1Hpyrrole--dimethylcarbonate_1.00 geometry: NCIA_HB375x10:2.005_100 reference_value: -7.513 group: NH-O tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.005 1H-pyrrole ... dimethylcarbonate 1.05 curve: 2.005 curve_name: 1H-pyrrole ... dimethylcarbonate curve_x: 1.05 shortname: 2.005_1Hpyrrole--dimethylcarbonate_1.05 geometry: NCIA_HB375x10:2.005_105 reference_value: -7.398 group: NH-O tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.005 1H-pyrrole ... dimethylcarbonate 1.10 curve: 2.005 curve_name: 1H-pyrrole ... dimethylcarbonate curve_x: 1.10 shortname: 2.005_1Hpyrrole--dimethylcarbonate_1.10 geometry: NCIA_HB375x10:2.005_110 reference_value: -7.105 group: NH-O tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.005 1H-pyrrole ... dimethylcarbonate 1.25 curve: 2.005 curve_name: 1H-pyrrole ... dimethylcarbonate curve_x: 1.25 shortname: 2.005_1Hpyrrole--dimethylcarbonate_1.25 geometry: NCIA_HB375x10:2.005_125 reference_value: -5.799 group: NH-O tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.005 1H-pyrrole ... dimethylcarbonate 1.50 curve: 2.005 curve_name: 1H-pyrrole ... dimethylcarbonate curve_x: 1.50 shortname: 2.005_1Hpyrrole--dimethylcarbonate_1.50 geometry: NCIA_HB375x10:2.005_150 reference_value: -3.741 group: NH-O tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.005 1H-pyrrole ... dimethylcarbonate 2.00 curve: 2.005 curve_name: 1H-pyrrole ... dimethylcarbonate curve_x: 2.00 shortname: 2.005_1Hpyrrole--dimethylcarbonate_2.00 geometry: NCIA_HB375x10:2.005_200 reference_value: -1.582 group: NH-O tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.006 1H-pyrrole ... dimethylether 0.80 curve: 2.006 curve_name: 1H-pyrrole ... dimethylether curve_x: 0.80 shortname: 2.006_1Hpyrrole--dimethylether_0.80 geometry: NCIA_HB375x10:2.006_080 reference_value: -2.468 group: NH-O tags: "1HB,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.006 1H-pyrrole ... dimethylether 0.85 curve: 2.006 curve_name: 1H-pyrrole ... dimethylether curve_x: 0.85 shortname: 2.006_1Hpyrrole--dimethylether_0.85 geometry: NCIA_HB375x10:2.006_085 reference_value: -4.651 group: NH-O tags: "1HB,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.006 1H-pyrrole ... dimethylether 0.90 curve: 2.006 curve_name: 1H-pyrrole ... dimethylether curve_x: 0.90 shortname: 2.006_1Hpyrrole--dimethylether_0.90 geometry: NCIA_HB375x10:2.006_090 reference_value: -5.872 group: NH-O tags: "1HB,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.006 1H-pyrrole ... dimethylether 0.95 curve: 2.006 curve_name: 1H-pyrrole ... dimethylether curve_x: 0.95 shortname: 2.006_1Hpyrrole--dimethylether_0.95 geometry: NCIA_HB375x10:2.006_095 reference_value: -6.449 group: NH-O tags: "1HB,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.006 1H-pyrrole ... dimethylether 1.00 curve: 2.006 curve_name: 1H-pyrrole ... dimethylether curve_x: 1.00 shortname: 2.006_1Hpyrrole--dimethylether_1.00 geometry: NCIA_HB375x10:2.006_100 reference_value: -6.603 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.006 1H-pyrrole ... dimethylether 1.05 curve: 2.006 curve_name: 1H-pyrrole ... dimethylether curve_x: 1.05 shortname: 2.006_1Hpyrrole--dimethylether_1.05 geometry: NCIA_HB375x10:2.006_105 reference_value: -6.486 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.006 1H-pyrrole ... dimethylether 1.10 curve: 2.006 curve_name: 1H-pyrrole ... dimethylether curve_x: 1.10 shortname: 2.006_1Hpyrrole--dimethylether_1.10 geometry: NCIA_HB375x10:2.006_110 reference_value: -6.206 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.006 1H-pyrrole ... dimethylether 1.25 curve: 2.006 curve_name: 1H-pyrrole ... dimethylether curve_x: 1.25 shortname: 2.006_1Hpyrrole--dimethylether_1.25 geometry: NCIA_HB375x10:2.006_125 reference_value: -4.993 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.006 1H-pyrrole ... dimethylether 1.50 curve: 2.006 curve_name: 1H-pyrrole ... dimethylether curve_x: 1.50 shortname: 2.006_1Hpyrrole--dimethylether_1.50 geometry: NCIA_HB375x10:2.006_150 reference_value: -3.149 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.006 1H-pyrrole ... dimethylether 2.00 curve: 2.006 curve_name: 1H-pyrrole ... dimethylether curve_x: 2.00 shortname: 2.006_1Hpyrrole--dimethylether_2.00 geometry: NCIA_HB375x10:2.006_200 reference_value: -1.320 group: NH-O tags: "1HB,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.007 1H-pyrrole ... dimethylperoxide 0.80 curve: 2.007 curve_name: 1H-pyrrole ... dimethylperoxide curve_x: 0.80 shortname: 2.007_1Hpyrrole--dimethylperoxide_0.80 geometry: NCIA_HB375x10:2.007_080 reference_value: -2.526 group: NH-O tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.007 1H-pyrrole ... dimethylperoxide 0.85 curve: 2.007 curve_name: 1H-pyrrole ... dimethylperoxide curve_x: 0.85 shortname: 2.007_1Hpyrrole--dimethylperoxide_0.85 geometry: NCIA_HB375x10:2.007_085 reference_value: -4.647 group: NH-O tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.007 1H-pyrrole ... dimethylperoxide 0.90 curve: 2.007 curve_name: 1H-pyrrole ... dimethylperoxide curve_x: 0.90 shortname: 2.007_1Hpyrrole--dimethylperoxide_0.90 geometry: NCIA_HB375x10:2.007_090 reference_value: -5.797 group: NH-O tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.007 1H-pyrrole ... dimethylperoxide 0.95 curve: 2.007 curve_name: 1H-pyrrole ... dimethylperoxide curve_x: 0.95 shortname: 2.007_1Hpyrrole--dimethylperoxide_0.95 geometry: NCIA_HB375x10:2.007_095 reference_value: -6.305 group: NH-O tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.007 1H-pyrrole ... dimethylperoxide 1.00 curve: 2.007 curve_name: 1H-pyrrole ... dimethylperoxide curve_x: 1.00 shortname: 2.007_1Hpyrrole--dimethylperoxide_1.00 geometry: NCIA_HB375x10:2.007_100 reference_value: -6.399 group: NH-O tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.007 1H-pyrrole ... dimethylperoxide 1.05 curve: 2.007 curve_name: 1H-pyrrole ... dimethylperoxide curve_x: 1.05 shortname: 2.007_1Hpyrrole--dimethylperoxide_1.05 geometry: NCIA_HB375x10:2.007_105 reference_value: -6.235 group: NH-O tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.007 1H-pyrrole ... dimethylperoxide 1.10 curve: 2.007 curve_name: 1H-pyrrole ... dimethylperoxide curve_x: 1.10 shortname: 2.007_1Hpyrrole--dimethylperoxide_1.10 geometry: NCIA_HB375x10:2.007_110 reference_value: -5.918 group: NH-O tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.007 1H-pyrrole ... dimethylperoxide 1.25 curve: 2.007 curve_name: 1H-pyrrole ... dimethylperoxide curve_x: 1.25 shortname: 2.007_1Hpyrrole--dimethylperoxide_1.25 geometry: NCIA_HB375x10:2.007_125 reference_value: -4.651 group: NH-O tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.007 1H-pyrrole ... dimethylperoxide 1.50 curve: 2.007 curve_name: 1H-pyrrole ... dimethylperoxide curve_x: 1.50 shortname: 2.007_1Hpyrrole--dimethylperoxide_1.50 geometry: NCIA_HB375x10:2.007_150 reference_value: -2.824 group: NH-O tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.007 1H-pyrrole ... dimethylperoxide 2.00 curve: 2.007 curve_name: 1H-pyrrole ... dimethylperoxide curve_x: 2.00 shortname: 2.007_1Hpyrrole--dimethylperoxide_2.00 geometry: NCIA_HB375x10:2.007_200 reference_value: -1.095 group: NH-O tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.008 1H-pyrrole ... methanol 0.80 curve: 2.008 curve_name: 1H-pyrrole ... methanol curve_x: 0.80 shortname: 2.008_1Hpyrrole--methanol_0.80 geometry: NCIA_HB375x10:2.008_080 reference_value: -2.253 group: NH-O tags: "1HB,s66mono,cluster050,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.008 1H-pyrrole ... methanol 0.85 curve: 2.008 curve_name: 1H-pyrrole ... methanol curve_x: 0.85 shortname: 2.008_1Hpyrrole--methanol_0.85 geometry: NCIA_HB375x10:2.008_085 reference_value: -4.380 group: NH-O tags: "1HB,s66mono,cluster050,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.008 1H-pyrrole ... methanol 0.90 curve: 2.008 curve_name: 1H-pyrrole ... methanol curve_x: 0.90 shortname: 2.008_1Hpyrrole--methanol_0.90 geometry: NCIA_HB375x10:2.008_090 reference_value: -5.563 group: NH-O tags: "1HB,s66mono,cluster050,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.008 1H-pyrrole ... methanol 0.95 curve: 2.008 curve_name: 1H-pyrrole ... methanol curve_x: 0.95 shortname: 2.008_1Hpyrrole--methanol_0.95 geometry: NCIA_HB375x10:2.008_095 reference_value: -6.118 group: NH-O tags: "1HB,s66mono,cluster050,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.008 1H-pyrrole ... methanol 1.00 curve: 2.008 curve_name: 1H-pyrrole ... methanol curve_x: 1.00 shortname: 2.008_1Hpyrrole--methanol_1.00 geometry: NCIA_HB375x10:2.008_100 reference_value: -6.262 group: NH-O tags: "1HB,s66mono,cluster050,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.008 1H-pyrrole ... methanol 1.05 curve: 2.008 curve_name: 1H-pyrrole ... methanol curve_x: 1.05 shortname: 2.008_1Hpyrrole--methanol_1.05 geometry: NCIA_HB375x10:2.008_105 reference_value: -6.146 group: NH-O tags: "1HB,s66mono,cluster050,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.008 1H-pyrrole ... methanol 1.10 curve: 2.008 curve_name: 1H-pyrrole ... methanol curve_x: 1.10 shortname: 2.008_1Hpyrrole--methanol_1.10 geometry: NCIA_HB375x10:2.008_110 reference_value: -5.875 group: NH-O tags: "1HB,s66mono,cluster050,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.008 1H-pyrrole ... methanol 1.25 curve: 2.008 curve_name: 1H-pyrrole ... methanol curve_x: 1.25 shortname: 2.008_1Hpyrrole--methanol_1.25 geometry: NCIA_HB375x10:2.008_125 reference_value: -4.717 group: NH-O tags: "1HB,s66mono,cluster050,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.008 1H-pyrrole ... methanol 1.50 curve: 2.008 curve_name: 1H-pyrrole ... methanol curve_x: 1.50 shortname: 2.008_1Hpyrrole--methanol_1.50 geometry: NCIA_HB375x10:2.008_150 reference_value: -2.982 group: NH-O tags: "1HB,s66mono,cluster050,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.008 1H-pyrrole ... methanol 2.00 curve: 2.008 curve_name: 1H-pyrrole ... methanol curve_x: 2.00 shortname: 2.008_1Hpyrrole--methanol_2.00 geometry: NCIA_HB375x10:2.008_200 reference_value: -1.275 group: NH-O tags: "1HB,s66mono,cluster050,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.009 1H-pyrrole ... methylacetate 0.80 curve: 2.009 curve_name: 1H-pyrrole ... methylacetate curve_x: 0.80 shortname: 2.009_1Hpyrrole--methylacetate_0.80 geometry: NCIA_HB375x10:2.009_080 reference_value: -2.700 group: NH-O tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.009 1H-pyrrole ... methylacetate 0.85 curve: 2.009 curve_name: 1H-pyrrole ... methylacetate curve_x: 0.85 shortname: 2.009_1Hpyrrole--methylacetate_0.85 geometry: NCIA_HB375x10:2.009_085 reference_value: -4.971 group: NH-O tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.009 1H-pyrrole ... methylacetate 0.90 curve: 2.009 curve_name: 1H-pyrrole ... methylacetate curve_x: 0.90 shortname: 2.009_1Hpyrrole--methylacetate_0.90 geometry: NCIA_HB375x10:2.009_090 reference_value: -6.260 group: NH-O tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.009 1H-pyrrole ... methylacetate 0.95 curve: 2.009 curve_name: 1H-pyrrole ... methylacetate curve_x: 0.95 shortname: 2.009_1Hpyrrole--methylacetate_0.95 geometry: NCIA_HB375x10:2.009_095 reference_value: -6.884 group: NH-O tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.009 1H-pyrrole ... methylacetate 1.00 curve: 2.009 curve_name: 1H-pyrrole ... methylacetate curve_x: 1.00 shortname: 2.009_1Hpyrrole--methylacetate_1.00 geometry: NCIA_HB375x10:2.009_100 reference_value: -7.068 group: NH-O tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.009 1H-pyrrole ... methylacetate 1.05 curve: 2.009 curve_name: 1H-pyrrole ... methylacetate curve_x: 1.05 shortname: 2.009_1Hpyrrole--methylacetate_1.05 geometry: NCIA_HB375x10:2.009_105 reference_value: -6.968 group: NH-O tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.009 1H-pyrrole ... methylacetate 1.10 curve: 2.009 curve_name: 1H-pyrrole ... methylacetate curve_x: 1.10 shortname: 2.009_1Hpyrrole--methylacetate_1.10 geometry: NCIA_HB375x10:2.009_110 reference_value: -6.691 group: NH-O tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.009 1H-pyrrole ... methylacetate 1.25 curve: 2.009 curve_name: 1H-pyrrole ... methylacetate curve_x: 1.25 shortname: 2.009_1Hpyrrole--methylacetate_1.25 geometry: NCIA_HB375x10:2.009_125 reference_value: -5.439 group: NH-O tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.009 1H-pyrrole ... methylacetate 1.50 curve: 2.009 curve_name: 1H-pyrrole ... methylacetate curve_x: 1.50 shortname: 2.009_1Hpyrrole--methylacetate_1.50 geometry: NCIA_HB375x10:2.009_150 reference_value: -3.461 group: NH-O tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.009 1H-pyrrole ... methylacetate 2.00 curve: 2.009 curve_name: 1H-pyrrole ... methylacetate curve_x: 2.00 shortname: 2.009_1Hpyrrole--methylacetate_2.00 geometry: NCIA_HB375x10:2.009_200 reference_value: -1.426 group: NH-O tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.010 1H-pyrrole ... nitromethane 0.80 curve: 2.010 curve_name: 1H-pyrrole ... nitromethane curve_x: 0.80 shortname: 2.010_1Hpyrrole--nitromethane_0.80 geometry: NCIA_HB375x10:2.010_080 reference_value: -2.005 group: NH-O tags: "1HB,cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.010 1H-pyrrole ... nitromethane 0.85 curve: 2.010 curve_name: 1H-pyrrole ... nitromethane curve_x: 0.85 shortname: 2.010_1Hpyrrole--nitromethane_0.85 geometry: NCIA_HB375x10:2.010_085 reference_value: -3.733 group: NH-O tags: "1HB,cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.010 1H-pyrrole ... nitromethane 0.90 curve: 2.010 curve_name: 1H-pyrrole ... nitromethane curve_x: 0.90 shortname: 2.010_1Hpyrrole--nitromethane_0.90 geometry: NCIA_HB375x10:2.010_090 reference_value: -4.669 group: NH-O tags: "1HB,cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.010 1H-pyrrole ... nitromethane 0.95 curve: 2.010 curve_name: 1H-pyrrole ... nitromethane curve_x: 0.95 shortname: 2.010_1Hpyrrole--nitromethane_0.95 geometry: NCIA_HB375x10:2.010_095 reference_value: -5.089 group: NH-O tags: "1HB,cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.010 1H-pyrrole ... nitromethane 1.00 curve: 2.010 curve_name: 1H-pyrrole ... nitromethane curve_x: 1.00 shortname: 2.010_1Hpyrrole--nitromethane_1.00 geometry: NCIA_HB375x10:2.010_100 reference_value: -5.179 group: NH-O tags: "1HB,cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.010 1H-pyrrole ... nitromethane 1.05 curve: 2.010 curve_name: 1H-pyrrole ... nitromethane curve_x: 1.05 shortname: 2.010_1Hpyrrole--nitromethane_1.05 geometry: NCIA_HB375x10:2.010_105 reference_value: -5.068 group: NH-O tags: "1HB,cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.010 1H-pyrrole ... nitromethane 1.10 curve: 2.010 curve_name: 1H-pyrrole ... nitromethane curve_x: 1.10 shortname: 2.010_1Hpyrrole--nitromethane_1.10 geometry: NCIA_HB375x10:2.010_110 reference_value: -4.840 group: NH-O tags: "1HB,cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.010 1H-pyrrole ... nitromethane 1.25 curve: 2.010 curve_name: 1H-pyrrole ... nitromethane curve_x: 1.25 shortname: 2.010_1Hpyrrole--nitromethane_1.25 geometry: NCIA_HB375x10:2.010_125 reference_value: -3.915 group: NH-O tags: "1HB,cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.010 1H-pyrrole ... nitromethane 1.50 curve: 2.010 curve_name: 1H-pyrrole ... nitromethane curve_x: 1.50 shortname: 2.010_1Hpyrrole--nitromethane_1.50 geometry: NCIA_HB375x10:2.010_150 reference_value: -2.568 group: NH-O tags: "1HB,cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.010 1H-pyrrole ... nitromethane 2.00 curve: 2.010 curve_name: 1H-pyrrole ... nitromethane curve_x: 2.00 shortname: 2.010_1Hpyrrole--nitromethane_2.00 geometry: NCIA_HB375x10:2.010_200 reference_value: -1.217 group: NH-O tags: "1HB,cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.011 1H-pyrrole ... N-methylacetamide 0.80 curve: 2.011 curve_name: 1H-pyrrole ... N-methylacetamide curve_x: 0.80 shortname: 2.011_1Hpyrrole--Nmethylacetamide_0.80 geometry: NCIA_HB375x10:2.011_080 reference_value: -4.279 group: NH-O tags: "1HB,s66mono,cluster100,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.011 1H-pyrrole ... N-methylacetamide 0.85 curve: 2.011 curve_name: 1H-pyrrole ... N-methylacetamide curve_x: 0.85 shortname: 2.011_1Hpyrrole--Nmethylacetamide_0.85 geometry: NCIA_HB375x10:2.011_085 reference_value: -6.750 group: NH-O tags: "1HB,s66mono,cluster100,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.011 1H-pyrrole ... N-methylacetamide 0.90 curve: 2.011 curve_name: 1H-pyrrole ... N-methylacetamide curve_x: 0.90 shortname: 2.011_1Hpyrrole--Nmethylacetamide_0.90 geometry: NCIA_HB375x10:2.011_090 reference_value: -8.162 group: NH-O tags: "1HB,s66mono,cluster100,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.011 1H-pyrrole ... N-methylacetamide 0.95 curve: 2.011 curve_name: 1H-pyrrole ... N-methylacetamide curve_x: 0.95 shortname: 2.011_1Hpyrrole--Nmethylacetamide_0.95 geometry: NCIA_HB375x10:2.011_095 reference_value: -8.850 group: NH-O tags: "1HB,s66mono,cluster100,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.011 1H-pyrrole ... N-methylacetamide 1.00 curve: 2.011 curve_name: 1H-pyrrole ... N-methylacetamide curve_x: 1.00 shortname: 2.011_1Hpyrrole--Nmethylacetamide_1.00 geometry: NCIA_HB375x10:2.011_100 reference_value: -9.051 group: NH-O tags: "1HB,s66mono,cluster100,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.011 1H-pyrrole ... N-methylacetamide 1.05 curve: 2.011 curve_name: 1H-pyrrole ... N-methylacetamide curve_x: 1.05 shortname: 2.011_1Hpyrrole--Nmethylacetamide_1.05 geometry: NCIA_HB375x10:2.011_105 reference_value: -8.933 group: NH-O tags: "1HB,s66mono,cluster100,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.011 1H-pyrrole ... N-methylacetamide 1.10 curve: 2.011 curve_name: 1H-pyrrole ... N-methylacetamide curve_x: 1.10 shortname: 2.011_1Hpyrrole--Nmethylacetamide_1.10 geometry: NCIA_HB375x10:2.011_110 reference_value: -8.613 group: NH-O tags: "1HB,s66mono,cluster100,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.011 1H-pyrrole ... N-methylacetamide 1.25 curve: 2.011 curve_name: 1H-pyrrole ... N-methylacetamide curve_x: 1.25 shortname: 2.011_1Hpyrrole--Nmethylacetamide_1.25 geometry: NCIA_HB375x10:2.011_125 reference_value: -7.145 group: NH-O tags: "1HB,s66mono,cluster100,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.011 1H-pyrrole ... N-methylacetamide 1.50 curve: 2.011 curve_name: 1H-pyrrole ... N-methylacetamide curve_x: 1.50 shortname: 2.011_1Hpyrrole--Nmethylacetamide_1.50 geometry: NCIA_HB375x10:2.011_150 reference_value: -4.737 group: NH-O tags: "1HB,s66mono,cluster100,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.011 1H-pyrrole ... N-methylacetamide 2.00 curve: 2.011 curve_name: 1H-pyrrole ... N-methylacetamide curve_x: 2.00 shortname: 2.011_1Hpyrrole--Nmethylacetamide_2.00 geometry: NCIA_HB375x10:2.011_200 reference_value: -2.083 group: NH-O tags: "1HB,s66mono,cluster100,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.012 1H-pyrrole ... phenol 0.80 curve: 2.012 curve_name: 1H-pyrrole ... phenol curve_x: 0.80 shortname: 2.012_1Hpyrrole--phenol_0.80 geometry: NCIA_HB375x10:2.012_080 reference_value: -1.753 group: NH-O tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.012 1H-pyrrole ... phenol 0.85 curve: 2.012 curve_name: 1H-pyrrole ... phenol curve_x: 0.85 shortname: 2.012_1Hpyrrole--phenol_0.85 geometry: NCIA_HB375x10:2.012_085 reference_value: -3.738 group: NH-O tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.012 1H-pyrrole ... phenol 0.90 curve: 2.012 curve_name: 1H-pyrrole ... phenol curve_x: 0.90 shortname: 2.012_1Hpyrrole--phenol_0.90 geometry: NCIA_HB375x10:2.012_090 reference_value: -4.838 group: NH-O tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.012 1H-pyrrole ... phenol 0.95 curve: 2.012 curve_name: 1H-pyrrole ... phenol curve_x: 0.95 shortname: 2.012_1Hpyrrole--phenol_0.95 geometry: NCIA_HB375x10:2.012_095 reference_value: -5.348 group: NH-O tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.012 1H-pyrrole ... phenol 1.00 curve: 2.012 curve_name: 1H-pyrrole ... phenol curve_x: 1.00 shortname: 2.012_1Hpyrrole--phenol_1.00 geometry: NCIA_HB375x10:2.012_100 reference_value: -5.478 group: NH-O tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.012 1H-pyrrole ... phenol 1.05 curve: 2.012 curve_name: 1H-pyrrole ... phenol curve_x: 1.05 shortname: 2.012_1Hpyrrole--phenol_1.05 geometry: NCIA_HB375x10:2.012_105 reference_value: -5.367 group: NH-O tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.012 1H-pyrrole ... phenol 1.10 curve: 2.012 curve_name: 1H-pyrrole ... phenol curve_x: 1.10 shortname: 2.012_1Hpyrrole--phenol_1.10 geometry: NCIA_HB375x10:2.012_110 reference_value: -5.116 group: NH-O tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.012 1H-pyrrole ... phenol 1.25 curve: 2.012 curve_name: 1H-pyrrole ... phenol curve_x: 1.25 shortname: 2.012_1Hpyrrole--phenol_1.25 geometry: NCIA_HB375x10:2.012_125 reference_value: -4.050 group: NH-O tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.012 1H-pyrrole ... phenol 1.50 curve: 2.012 curve_name: 1H-pyrrole ... phenol curve_x: 1.50 shortname: 2.012_1Hpyrrole--phenol_1.50 geometry: NCIA_HB375x10:2.012_150 reference_value: -2.479 group: NH-O tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.012 1H-pyrrole ... phenol 2.00 curve: 2.012 curve_name: 1H-pyrrole ... phenol curve_x: 2.00 shortname: 2.012_1Hpyrrole--phenol_2.00 geometry: NCIA_HB375x10:2.012_200 reference_value: -0.976 group: NH-O tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.013 1H-pyrrole ... water 0.80 curve: 2.013 curve_name: 1H-pyrrole ... water curve_x: 0.80 shortname: 2.013_1Hpyrrole--water_0.80 geometry: NCIA_HB375x10:2.013_080 reference_value: -1.626 group: NH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.013 1H-pyrrole ... water 0.85 curve: 2.013 curve_name: 1H-pyrrole ... water curve_x: 0.85 shortname: 2.013_1Hpyrrole--water_0.85 geometry: NCIA_HB375x10:2.013_085 reference_value: -3.575 group: NH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.013 1H-pyrrole ... water 0.90 curve: 2.013 curve_name: 1H-pyrrole ... water curve_x: 0.90 shortname: 2.013_1Hpyrrole--water_0.90 geometry: NCIA_HB375x10:2.013_090 reference_value: -4.661 group: NH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.013 1H-pyrrole ... water 0.95 curve: 2.013 curve_name: 1H-pyrrole ... water curve_x: 0.95 shortname: 2.013_1Hpyrrole--water_0.95 geometry: NCIA_HB375x10:2.013_095 reference_value: -5.175 group: NH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.013 1H-pyrrole ... water 1.00 curve: 2.013 curve_name: 1H-pyrrole ... water curve_x: 1.00 shortname: 2.013_1Hpyrrole--water_1.00 geometry: NCIA_HB375x10:2.013_100 reference_value: -5.319 group: NH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.013 1H-pyrrole ... water 1.05 curve: 2.013 curve_name: 1H-pyrrole ... water curve_x: 1.05 shortname: 2.013_1Hpyrrole--water_1.05 geometry: NCIA_HB375x10:2.013_105 reference_value: -5.230 group: NH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.013 1H-pyrrole ... water 1.10 curve: 2.013 curve_name: 1H-pyrrole ... water curve_x: 1.10 shortname: 2.013_1Hpyrrole--water_1.10 geometry: NCIA_HB375x10:2.013_110 reference_value: -5.002 group: NH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.013 1H-pyrrole ... water 1.25 curve: 2.013 curve_name: 1H-pyrrole ... water curve_x: 1.25 shortname: 2.013_1Hpyrrole--water_1.25 geometry: NCIA_HB375x10:2.013_125 reference_value: -4.017 group: NH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.013 1H-pyrrole ... water 1.50 curve: 2.013 curve_name: 1H-pyrrole ... water curve_x: 1.50 shortname: 2.013_1Hpyrrole--water_1.50 geometry: NCIA_HB375x10:2.013_150 reference_value: -2.551 group: NH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.013 1H-pyrrole ... water 2.00 curve: 2.013 curve_name: 1H-pyrrole ... water curve_x: 2.00 shortname: 2.013_1Hpyrrole--water_2.00 geometry: NCIA_HB375x10:2.013_200 reference_value: -1.116 group: NH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.014 ammonia ... acetaldehyde 0.80 curve: 2.014 curve_name: ammonia ... acetaldehyde curve_x: 0.80 shortname: 2.014_ammonia--acetaldehyde_0.80 geometry: NCIA_HB375x10:2.014_080 reference_value: -0.848 group: NH-O tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.014 ammonia ... acetaldehyde 0.85 curve: 2.014 curve_name: ammonia ... acetaldehyde curve_x: 0.85 shortname: 2.014_ammonia--acetaldehyde_0.85 geometry: NCIA_HB375x10:2.014_085 reference_value: -2.514 group: NH-O tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.014 ammonia ... acetaldehyde 0.90 curve: 2.014 curve_name: ammonia ... acetaldehyde curve_x: 0.90 shortname: 2.014_ammonia--acetaldehyde_0.90 geometry: NCIA_HB375x10:2.014_090 reference_value: -3.447 group: NH-O tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.014 ammonia ... acetaldehyde 0.95 curve: 2.014 curve_name: ammonia ... acetaldehyde curve_x: 0.95 shortname: 2.014_ammonia--acetaldehyde_0.95 geometry: NCIA_HB375x10:2.014_095 reference_value: -3.896 group: NH-O tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.014 ammonia ... acetaldehyde 1.00 curve: 2.014 curve_name: ammonia ... acetaldehyde curve_x: 1.00 shortname: 2.014_ammonia--acetaldehyde_1.00 geometry: NCIA_HB375x10:2.014_100 reference_value: -4.032 group: NH-O tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.014 ammonia ... acetaldehyde 1.05 curve: 2.014 curve_name: ammonia ... acetaldehyde curve_x: 1.05 shortname: 2.014_ammonia--acetaldehyde_1.05 geometry: NCIA_HB375x10:2.014_105 reference_value: -3.971 group: NH-O tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.014 ammonia ... acetaldehyde 1.10 curve: 2.014 curve_name: ammonia ... acetaldehyde curve_x: 1.10 shortname: 2.014_ammonia--acetaldehyde_1.10 geometry: NCIA_HB375x10:2.014_110 reference_value: -3.792 group: NH-O tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.014 ammonia ... acetaldehyde 1.25 curve: 2.014 curve_name: ammonia ... acetaldehyde curve_x: 1.25 shortname: 2.014_ammonia--acetaldehyde_1.25 geometry: NCIA_HB375x10:2.014_125 reference_value: -2.990 group: NH-O tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.014 ammonia ... acetaldehyde 1.50 curve: 2.014 curve_name: ammonia ... acetaldehyde curve_x: 1.50 shortname: 2.014_ammonia--acetaldehyde_1.50 geometry: NCIA_HB375x10:2.014_150 reference_value: -1.789 group: NH-O tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.014 ammonia ... acetaldehyde 2.00 curve: 2.014 curve_name: ammonia ... acetaldehyde curve_x: 2.00 shortname: 2.014_ammonia--acetaldehyde_2.00 geometry: NCIA_HB375x10:2.014_200 reference_value: -0.668 group: NH-O tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.015 ammonia ... acetamide 0.80 curve: 2.015 curve_name: ammonia ... acetamide curve_x: 0.80 shortname: 2.015_ammonia--acetamide_0.80 geometry: NCIA_HB375x10:2.015_080 reference_value: -1.471 group: NH-O tags: "1HB,s66mono,cluster050,cluster100,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.015 ammonia ... acetamide 0.85 curve: 2.015 curve_name: ammonia ... acetamide curve_x: 0.85 shortname: 2.015_ammonia--acetamide_0.85 geometry: NCIA_HB375x10:2.015_085 reference_value: -3.308 group: NH-O tags: "1HB,s66mono,cluster050,cluster100,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.015 ammonia ... acetamide 0.90 curve: 2.015 curve_name: ammonia ... acetamide curve_x: 0.90 shortname: 2.015_ammonia--acetamide_0.90 geometry: NCIA_HB375x10:2.015_090 reference_value: -4.339 group: NH-O tags: "1HB,s66mono,cluster050,cluster100,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.015 ammonia ... acetamide 0.95 curve: 2.015 curve_name: ammonia ... acetamide curve_x: 0.95 shortname: 2.015_ammonia--acetamide_0.95 geometry: NCIA_HB375x10:2.015_095 reference_value: -4.832 group: NH-O tags: "1HB,s66mono,cluster050,cluster100,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.015 ammonia ... acetamide 1.00 curve: 2.015 curve_name: ammonia ... acetamide curve_x: 1.00 shortname: 2.015_ammonia--acetamide_1.00 geometry: NCIA_HB375x10:2.015_100 reference_value: -4.973 group: NH-O tags: "1HB,s66mono,cluster050,cluster100,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.015 ammonia ... acetamide 1.05 curve: 2.015 curve_name: ammonia ... acetamide curve_x: 1.05 shortname: 2.015_ammonia--acetamide_1.05 geometry: NCIA_HB375x10:2.015_105 reference_value: -4.892 group: NH-O tags: "1HB,s66mono,cluster050,cluster100,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.015 ammonia ... acetamide 1.10 curve: 2.015 curve_name: ammonia ... acetamide curve_x: 1.10 shortname: 2.015_ammonia--acetamide_1.10 geometry: NCIA_HB375x10:2.015_110 reference_value: -4.677 group: NH-O tags: "1HB,s66mono,cluster050,cluster100,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.015 ammonia ... acetamide 1.25 curve: 2.015 curve_name: ammonia ... acetamide curve_x: 1.25 shortname: 2.015_ammonia--acetamide_1.25 geometry: NCIA_HB375x10:2.015_125 reference_value: -3.723 group: NH-O tags: "1HB,s66mono,cluster050,cluster100,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.015 ammonia ... acetamide 1.50 curve: 2.015 curve_name: ammonia ... acetamide curve_x: 1.50 shortname: 2.015_ammonia--acetamide_1.50 geometry: NCIA_HB375x10:2.015_150 reference_value: -2.274 group: NH-O tags: "1HB,s66mono,cluster050,cluster100,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.015 ammonia ... acetamide 2.00 curve: 2.015 curve_name: ammonia ... acetamide curve_x: 2.00 shortname: 2.015_ammonia--acetamide_2.00 geometry: NCIA_HB375x10:2.015_200 reference_value: -0.878 group: NH-O tags: "1HB,s66mono,cluster050,cluster100,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.016 ammonia ... acetic acid 0.80 curve: 2.016 curve_name: ammonia ... acetic acid curve_x: 0.80 shortname: 2.016_ammonia--aceticacid_0.80 geometry: NCIA_HB375x10:2.016_080 reference_value: -0.946 group: NH-O tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.016 ammonia ... acetic acid 0.85 curve: 2.016 curve_name: ammonia ... acetic acid curve_x: 0.85 shortname: 2.016_ammonia--aceticacid_0.85 geometry: NCIA_HB375x10:2.016_085 reference_value: -2.704 group: NH-O tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.016 ammonia ... acetic acid 0.90 curve: 2.016 curve_name: ammonia ... acetic acid curve_x: 0.90 shortname: 2.016_ammonia--aceticacid_0.90 geometry: NCIA_HB375x10:2.016_090 reference_value: -3.688 group: NH-O tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.016 ammonia ... acetic acid 0.95 curve: 2.016 curve_name: ammonia ... acetic acid curve_x: 0.95 shortname: 2.016_ammonia--aceticacid_0.95 geometry: NCIA_HB375x10:2.016_095 reference_value: -4.159 group: NH-O tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.016 ammonia ... acetic acid 1.00 curve: 2.016 curve_name: ammonia ... acetic acid curve_x: 1.00 shortname: 2.016_ammonia--aceticacid_1.00 geometry: NCIA_HB375x10:2.016_100 reference_value: -4.297 group: NH-O tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.016 ammonia ... acetic acid 1.05 curve: 2.016 curve_name: ammonia ... acetic acid curve_x: 1.05 shortname: 2.016_ammonia--aceticacid_1.05 geometry: NCIA_HB375x10:2.016_105 reference_value: -4.226 group: NH-O tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.016 ammonia ... acetic acid 1.10 curve: 2.016 curve_name: ammonia ... acetic acid curve_x: 1.10 shortname: 2.016_ammonia--aceticacid_1.10 geometry: NCIA_HB375x10:2.016_110 reference_value: -4.031 group: NH-O tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.016 ammonia ... acetic acid 1.25 curve: 2.016 curve_name: ammonia ... acetic acid curve_x: 1.25 shortname: 2.016_ammonia--aceticacid_1.25 geometry: NCIA_HB375x10:2.016_125 reference_value: -3.166 group: NH-O tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.016 ammonia ... acetic acid 1.50 curve: 2.016 curve_name: ammonia ... acetic acid curve_x: 1.50 shortname: 2.016_ammonia--aceticacid_1.50 geometry: NCIA_HB375x10:2.016_150 reference_value: -1.878 group: NH-O tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.016 ammonia ... acetic acid 2.00 curve: 2.016 curve_name: ammonia ... acetic acid curve_x: 2.00 shortname: 2.016_ammonia--aceticacid_2.00 geometry: NCIA_HB375x10:2.016_200 reference_value: -0.685 group: NH-O tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.017 ammonia ... acetone 0.80 curve: 2.017 curve_name: ammonia ... acetone curve_x: 0.80 shortname: 2.017_ammonia--acetone_0.80 geometry: NCIA_HB375x10:2.017_080 reference_value: -0.903 group: NH-O tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.017 ammonia ... acetone 0.85 curve: 2.017 curve_name: ammonia ... acetone curve_x: 0.85 shortname: 2.017_ammonia--acetone_0.85 geometry: NCIA_HB375x10:2.017_085 reference_value: -2.623 group: NH-O tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.017 ammonia ... acetone 0.90 curve: 2.017 curve_name: ammonia ... acetone curve_x: 0.90 shortname: 2.017_ammonia--acetone_0.90 geometry: NCIA_HB375x10:2.017_090 reference_value: -3.589 group: NH-O tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.017 ammonia ... acetone 0.95 curve: 2.017 curve_name: ammonia ... acetone curve_x: 0.95 shortname: 2.017_ammonia--acetone_0.95 geometry: NCIA_HB375x10:2.017_095 reference_value: -4.056 group: NH-O tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.017 ammonia ... acetone 1.00 curve: 2.017 curve_name: ammonia ... acetone curve_x: 1.00 shortname: 2.017_ammonia--acetone_1.00 geometry: NCIA_HB375x10:2.017_100 reference_value: -4.199 group: NH-O tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.017 ammonia ... acetone 1.05 curve: 2.017 curve_name: ammonia ... acetone curve_x: 1.05 shortname: 2.017_ammonia--acetone_1.05 geometry: NCIA_HB375x10:2.017_105 reference_value: -4.138 group: NH-O tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.017 ammonia ... acetone 1.10 curve: 2.017 curve_name: ammonia ... acetone curve_x: 1.10 shortname: 2.017_ammonia--acetone_1.10 geometry: NCIA_HB375x10:2.017_110 reference_value: -3.954 group: NH-O tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.017 ammonia ... acetone 1.25 curve: 2.017 curve_name: ammonia ... acetone curve_x: 1.25 shortname: 2.017_ammonia--acetone_1.25 geometry: NCIA_HB375x10:2.017_125 reference_value: -3.127 group: NH-O tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.017 ammonia ... acetone 1.50 curve: 2.017 curve_name: ammonia ... acetone curve_x: 1.50 shortname: 2.017_ammonia--acetone_1.50 geometry: NCIA_HB375x10:2.017_150 reference_value: -1.879 group: NH-O tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.017 ammonia ... acetone 2.00 curve: 2.017 curve_name: ammonia ... acetone curve_x: 2.00 shortname: 2.017_ammonia--acetone_2.00 geometry: NCIA_HB375x10:2.017_200 reference_value: -0.707 group: NH-O tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.018 ammonia ... dimethylcarbonate 0.80 curve: 2.018 curve_name: ammonia ... dimethylcarbonate curve_x: 0.80 shortname: 2.018_ammonia--dimethylcarbonate_0.80 geometry: NCIA_HB375x10:2.018_080 reference_value: -1.404 group: NH-O tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.018 ammonia ... dimethylcarbonate 0.85 curve: 2.018 curve_name: ammonia ... dimethylcarbonate curve_x: 0.85 shortname: 2.018_ammonia--dimethylcarbonate_0.85 geometry: NCIA_HB375x10:2.018_085 reference_value: -3.113 group: NH-O tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.018 ammonia ... dimethylcarbonate 0.90 curve: 2.018 curve_name: ammonia ... dimethylcarbonate curve_x: 0.90 shortname: 2.018_ammonia--dimethylcarbonate_0.90 geometry: NCIA_HB375x10:2.018_090 reference_value: -4.071 group: NH-O tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.018 ammonia ... dimethylcarbonate 0.95 curve: 2.018 curve_name: ammonia ... dimethylcarbonate curve_x: 0.95 shortname: 2.018_ammonia--dimethylcarbonate_0.95 geometry: NCIA_HB375x10:2.018_095 reference_value: -4.530 group: NH-O tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.018 ammonia ... dimethylcarbonate 1.00 curve: 2.018 curve_name: ammonia ... dimethylcarbonate curve_x: 1.00 shortname: 2.018_ammonia--dimethylcarbonate_1.00 geometry: NCIA_HB375x10:2.018_100 reference_value: -4.664 group: NH-O tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.018 ammonia ... dimethylcarbonate 1.05 curve: 2.018 curve_name: ammonia ... dimethylcarbonate curve_x: 1.05 shortname: 2.018_ammonia--dimethylcarbonate_1.05 geometry: NCIA_HB375x10:2.018_105 reference_value: -4.592 group: NH-O tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.018 ammonia ... dimethylcarbonate 1.10 curve: 2.018 curve_name: ammonia ... dimethylcarbonate curve_x: 1.10 shortname: 2.018_ammonia--dimethylcarbonate_1.10 geometry: NCIA_HB375x10:2.018_110 reference_value: -4.394 group: NH-O tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.018 ammonia ... dimethylcarbonate 1.25 curve: 2.018 curve_name: ammonia ... dimethylcarbonate curve_x: 1.25 shortname: 2.018_ammonia--dimethylcarbonate_1.25 geometry: NCIA_HB375x10:2.018_125 reference_value: -3.515 group: NH-O tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.018 ammonia ... dimethylcarbonate 1.50 curve: 2.018 curve_name: ammonia ... dimethylcarbonate curve_x: 1.50 shortname: 2.018_ammonia--dimethylcarbonate_1.50 geometry: NCIA_HB375x10:2.018_150 reference_value: -2.166 group: NH-O tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.018 ammonia ... dimethylcarbonate 2.00 curve: 2.018 curve_name: ammonia ... dimethylcarbonate curve_x: 2.00 shortname: 2.018_ammonia--dimethylcarbonate_2.00 geometry: NCIA_HB375x10:2.018_200 reference_value: -0.847 group: NH-O tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.019 ammonia ... dimethylether 0.80 curve: 2.019 curve_name: ammonia ... dimethylether curve_x: 0.80 shortname: 2.019_ammonia--dimethylether_0.80 geometry: NCIA_HB375x10:2.019_080 reference_value: -0.647 group: NH-O tags: "1HB,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.019 ammonia ... dimethylether 0.85 curve: 2.019 curve_name: ammonia ... dimethylether curve_x: 0.85 shortname: 2.019_ammonia--dimethylether_0.85 geometry: NCIA_HB375x10:2.019_085 reference_value: -2.252 group: NH-O tags: "1HB,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.019 ammonia ... dimethylether 0.90 curve: 2.019 curve_name: ammonia ... dimethylether curve_x: 0.90 shortname: 2.019_ammonia--dimethylether_0.90 geometry: NCIA_HB375x10:2.019_090 reference_value: -3.105 group: NH-O tags: "1HB,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.019 ammonia ... dimethylether 0.95 curve: 2.019 curve_name: ammonia ... dimethylether curve_x: 0.95 shortname: 2.019_ammonia--dimethylether_0.95 geometry: NCIA_HB375x10:2.019_095 reference_value: -3.474 group: NH-O tags: "1HB,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.019 ammonia ... dimethylether 1.00 curve: 2.019 curve_name: ammonia ... dimethylether curve_x: 1.00 shortname: 2.019_ammonia--dimethylether_1.00 geometry: NCIA_HB375x10:2.019_100 reference_value: -3.541 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.019 ammonia ... dimethylether 1.05 curve: 2.019 curve_name: ammonia ... dimethylether curve_x: 1.05 shortname: 2.019_ammonia--dimethylether_1.05 geometry: NCIA_HB375x10:2.019_105 reference_value: -3.427 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.019 ammonia ... dimethylether 1.10 curve: 2.019 curve_name: ammonia ... dimethylether curve_x: 1.10 shortname: 2.019_ammonia--dimethylether_1.10 geometry: NCIA_HB375x10:2.019_110 reference_value: -3.214 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.019 ammonia ... dimethylether 1.25 curve: 2.019 curve_name: ammonia ... dimethylether curve_x: 1.25 shortname: 2.019_ammonia--dimethylether_1.25 geometry: NCIA_HB375x10:2.019_125 reference_value: -2.400 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.019 ammonia ... dimethylether 1.50 curve: 2.019 curve_name: ammonia ... dimethylether curve_x: 1.50 shortname: 2.019_ammonia--dimethylether_1.50 geometry: NCIA_HB375x10:2.019_150 reference_value: -1.332 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.019 ammonia ... dimethylether 2.00 curve: 2.019 curve_name: ammonia ... dimethylether curve_x: 2.00 shortname: 2.019_ammonia--dimethylether_2.00 geometry: NCIA_HB375x10:2.019_200 reference_value: -0.456 group: NH-O tags: "1HB,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.020 ammonia ... dimethylperoxide 0.80 curve: 2.020 curve_name: ammonia ... dimethylperoxide curve_x: 0.80 shortname: 2.020_ammonia--dimethylperoxide_0.80 geometry: NCIA_HB375x10:2.020_080 reference_value: -0.459 group: NH-O tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.020 ammonia ... dimethylperoxide 0.85 curve: 2.020 curve_name: ammonia ... dimethylperoxide curve_x: 0.85 shortname: 2.020_ammonia--dimethylperoxide_0.85 geometry: NCIA_HB375x10:2.020_085 reference_value: -2.067 group: NH-O tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.020 ammonia ... dimethylperoxide 0.90 curve: 2.020 curve_name: ammonia ... dimethylperoxide curve_x: 0.90 shortname: 2.020_ammonia--dimethylperoxide_0.90 geometry: NCIA_HB375x10:2.020_090 reference_value: -2.906 group: NH-O tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.020 ammonia ... dimethylperoxide 0.95 curve: 2.020 curve_name: ammonia ... dimethylperoxide curve_x: 0.95 shortname: 2.020_ammonia--dimethylperoxide_0.95 geometry: NCIA_HB375x10:2.020_095 reference_value: -3.257 group: NH-O tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.020 ammonia ... dimethylperoxide 1.00 curve: 2.020 curve_name: ammonia ... dimethylperoxide curve_x: 1.00 shortname: 2.020_ammonia--dimethylperoxide_1.00 geometry: NCIA_HB375x10:2.020_100 reference_value: -3.309 group: NH-O tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.020 ammonia ... dimethylperoxide 1.05 curve: 2.020 curve_name: ammonia ... dimethylperoxide curve_x: 1.05 shortname: 2.020_ammonia--dimethylperoxide_1.05 geometry: NCIA_HB375x10:2.020_105 reference_value: -3.186 group: NH-O tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.020 ammonia ... dimethylperoxide 1.10 curve: 2.020 curve_name: ammonia ... dimethylperoxide curve_x: 1.10 shortname: 2.020_ammonia--dimethylperoxide_1.10 geometry: NCIA_HB375x10:2.020_110 reference_value: -2.968 group: NH-O tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.020 ammonia ... dimethylperoxide 1.25 curve: 2.020 curve_name: ammonia ... dimethylperoxide curve_x: 1.25 shortname: 2.020_ammonia--dimethylperoxide_1.25 geometry: NCIA_HB375x10:2.020_125 reference_value: -2.171 group: NH-O tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.020 ammonia ... dimethylperoxide 1.50 curve: 2.020 curve_name: ammonia ... dimethylperoxide curve_x: 1.50 shortname: 2.020_ammonia--dimethylperoxide_1.50 geometry: NCIA_HB375x10:2.020_150 reference_value: -1.160 group: NH-O tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.020 ammonia ... dimethylperoxide 2.00 curve: 2.020 curve_name: ammonia ... dimethylperoxide curve_x: 2.00 shortname: 2.020_ammonia--dimethylperoxide_2.00 geometry: NCIA_HB375x10:2.020_200 reference_value: -0.361 group: NH-O tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.021 ammonia ... furan 0.80 curve: 2.021 curve_name: ammonia ... furan curve_x: 0.80 shortname: 2.021_ammonia--furan_0.80 geometry: NCIA_HB375x10:2.021_080 reference_value: -0.143 group: NH-O tags: "1HB,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.021 ammonia ... furan 0.85 curve: 2.021 curve_name: ammonia ... furan curve_x: 0.85 shortname: 2.021_ammonia--furan_0.85 geometry: NCIA_HB375x10:2.021_085 reference_value: -1.819 group: NH-O tags: "1HB,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.021 ammonia ... furan 0.90 curve: 2.021 curve_name: ammonia ... furan curve_x: 0.90 shortname: 2.021_ammonia--furan_0.90 geometry: NCIA_HB375x10:2.021_090 reference_value: -2.687 group: NH-O tags: "1HB,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.021 ammonia ... furan 0.95 curve: 2.021 curve_name: ammonia ... furan curve_x: 0.95 shortname: 2.021_ammonia--furan_0.95 geometry: NCIA_HB375x10:2.021_095 reference_value: -3.052 group: NH-O tags: "1HB,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.021 ammonia ... furan 1.00 curve: 2.021 curve_name: ammonia ... furan curve_x: 1.00 shortname: 2.021_ammonia--furan_1.00 geometry: NCIA_HB375x10:2.021_100 reference_value: -3.110 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.021 ammonia ... furan 1.05 curve: 2.021 curve_name: ammonia ... furan curve_x: 1.05 shortname: 2.021_ammonia--furan_1.05 geometry: NCIA_HB375x10:2.021_105 reference_value: -2.993 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.021 ammonia ... furan 1.10 curve: 2.021 curve_name: ammonia ... furan curve_x: 1.10 shortname: 2.021_ammonia--furan_1.10 geometry: NCIA_HB375x10:2.021_110 reference_value: -2.784 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.021 ammonia ... furan 1.25 curve: 2.021 curve_name: ammonia ... furan curve_x: 1.25 shortname: 2.021_ammonia--furan_1.25 geometry: NCIA_HB375x10:2.021_125 reference_value: -2.021 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.021 ammonia ... furan 1.50 curve: 2.021 curve_name: ammonia ... furan curve_x: 1.50 shortname: 2.021_ammonia--furan_1.50 geometry: NCIA_HB375x10:2.021_150 reference_value: -1.071 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.021 ammonia ... furan 2.00 curve: 2.021 curve_name: ammonia ... furan curve_x: 2.00 shortname: 2.021_ammonia--furan_2.00 geometry: NCIA_HB375x10:2.021_200 reference_value: -0.335 group: NH-O tags: "1HB,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.022 ammonia ... methylacetate 0.80 curve: 2.022 curve_name: ammonia ... methylacetate curve_x: 0.80 shortname: 2.022_ammonia--methylacetate_0.80 geometry: NCIA_HB375x10:2.022_080 reference_value: -1.043 group: NH-O tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.022 ammonia ... methylacetate 0.85 curve: 2.022 curve_name: ammonia ... methylacetate curve_x: 0.85 shortname: 2.022_ammonia--methylacetate_0.85 geometry: NCIA_HB375x10:2.022_085 reference_value: -2.677 group: NH-O tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.022 ammonia ... methylacetate 0.90 curve: 2.022 curve_name: ammonia ... methylacetate curve_x: 0.90 shortname: 2.022_ammonia--methylacetate_0.90 geometry: NCIA_HB375x10:2.022_090 reference_value: -3.593 group: NH-O tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.022 ammonia ... methylacetate 0.95 curve: 2.022 curve_name: ammonia ... methylacetate curve_x: 0.95 shortname: 2.022_ammonia--methylacetate_0.95 geometry: NCIA_HB375x10:2.022_095 reference_value: -4.031 group: NH-O tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.022 ammonia ... methylacetate 1.00 curve: 2.022 curve_name: ammonia ... methylacetate curve_x: 1.00 shortname: 2.022_ammonia--methylacetate_1.00 geometry: NCIA_HB375x10:2.022_100 reference_value: -4.162 group: NH-O tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.022 ammonia ... methylacetate 1.05 curve: 2.022 curve_name: ammonia ... methylacetate curve_x: 1.05 shortname: 2.022_ammonia--methylacetate_1.05 geometry: NCIA_HB375x10:2.022_105 reference_value: -4.097 group: NH-O tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.022 ammonia ... methylacetate 1.10 curve: 2.022 curve_name: ammonia ... methylacetate curve_x: 1.10 shortname: 2.022_ammonia--methylacetate_1.10 geometry: NCIA_HB375x10:2.022_110 reference_value: -3.916 group: NH-O tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.022 ammonia ... methylacetate 1.25 curve: 2.022 curve_name: ammonia ... methylacetate curve_x: 1.25 shortname: 2.022_ammonia--methylacetate_1.25 geometry: NCIA_HB375x10:2.022_125 reference_value: -3.107 group: NH-O tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.022 ammonia ... methylacetate 1.50 curve: 2.022 curve_name: ammonia ... methylacetate curve_x: 1.50 shortname: 2.022_ammonia--methylacetate_1.50 geometry: NCIA_HB375x10:2.022_150 reference_value: -1.879 group: NH-O tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.022 ammonia ... methylacetate 2.00 curve: 2.022 curve_name: ammonia ... methylacetate curve_x: 2.00 shortname: 2.022_ammonia--methylacetate_2.00 geometry: NCIA_HB375x10:2.022_200 reference_value: -0.702 group: NH-O tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.023 ammonia ... nitrosomethane 0.80 curve: 2.023 curve_name: ammonia ... nitrosomethane curve_x: 0.80 shortname: 2.023_ammonia--nitrosomethane_0.80 geometry: NCIA_HB375x10:2.023_080 reference_value: -0.190 group: NH-O tags: "1HB,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.023 ammonia ... nitrosomethane 0.85 curve: 2.023 curve_name: ammonia ... nitrosomethane curve_x: 0.85 shortname: 2.023_ammonia--nitrosomethane_0.85 geometry: NCIA_HB375x10:2.023_085 reference_value: -1.671 group: NH-O tags: "1HB,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.023 ammonia ... nitrosomethane 0.90 curve: 2.023 curve_name: ammonia ... nitrosomethane curve_x: 0.90 shortname: 2.023_ammonia--nitrosomethane_0.90 geometry: NCIA_HB375x10:2.023_090 reference_value: -2.498 group: NH-O tags: "1HB,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.023 ammonia ... nitrosomethane 0.95 curve: 2.023 curve_name: ammonia ... nitrosomethane curve_x: 0.95 shortname: 2.023_ammonia--nitrosomethane_0.95 geometry: NCIA_HB375x10:2.023_095 reference_value: -2.898 group: NH-O tags: "1HB,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.023 ammonia ... nitrosomethane 1.00 curve: 2.023 curve_name: ammonia ... nitrosomethane curve_x: 1.00 shortname: 2.023_ammonia--nitrosomethane_1.00 geometry: NCIA_HB375x10:2.023_100 reference_value: -3.024 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.023 ammonia ... nitrosomethane 1.05 curve: 2.023 curve_name: ammonia ... nitrosomethane curve_x: 1.05 shortname: 2.023_ammonia--nitrosomethane_1.05 geometry: NCIA_HB375x10:2.023_105 reference_value: -2.982 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.023 ammonia ... nitrosomethane 1.10 curve: 2.023 curve_name: ammonia ... nitrosomethane curve_x: 1.10 shortname: 2.023_ammonia--nitrosomethane_1.10 geometry: NCIA_HB375x10:2.023_110 reference_value: -2.840 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.023 ammonia ... nitrosomethane 1.25 curve: 2.023 curve_name: ammonia ... nitrosomethane curve_x: 1.25 shortname: 2.023_ammonia--nitrosomethane_1.25 geometry: NCIA_HB375x10:2.023_125 reference_value: -2.202 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.023 ammonia ... nitrosomethane 1.50 curve: 2.023 curve_name: ammonia ... nitrosomethane curve_x: 1.50 shortname: 2.023_ammonia--nitrosomethane_1.50 geometry: NCIA_HB375x10:2.023_150 reference_value: -1.277 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.023 ammonia ... nitrosomethane 2.00 curve: 2.023 curve_name: ammonia ... nitrosomethane curve_x: 2.00 shortname: 2.023_ammonia--nitrosomethane_2.00 geometry: NCIA_HB375x10:2.023_200 reference_value: -0.463 group: NH-O tags: "1HB,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.024 ammonia ... N-methylacetamide 0.80 curve: 2.024 curve_name: ammonia ... N-methylacetamide curve_x: 0.80 shortname: 2.024_ammonia--Nmethylacetamide_0.80 geometry: NCIA_HB375x10:2.024_080 reference_value: -1.614 group: NH-O tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.024 ammonia ... N-methylacetamide 0.85 curve: 2.024 curve_name: ammonia ... N-methylacetamide curve_x: 0.85 shortname: 2.024_ammonia--Nmethylacetamide_0.85 geometry: NCIA_HB375x10:2.024_085 reference_value: -3.367 group: NH-O tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.024 ammonia ... N-methylacetamide 0.90 curve: 2.024 curve_name: ammonia ... N-methylacetamide curve_x: 0.90 shortname: 2.024_ammonia--Nmethylacetamide_0.90 geometry: NCIA_HB375x10:2.024_090 reference_value: -4.356 group: NH-O tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.024 ammonia ... N-methylacetamide 0.95 curve: 2.024 curve_name: ammonia ... N-methylacetamide curve_x: 0.95 shortname: 2.024_ammonia--Nmethylacetamide_0.95 geometry: NCIA_HB375x10:2.024_095 reference_value: -4.835 group: NH-O tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.024 ammonia ... N-methylacetamide 1.00 curve: 2.024 curve_name: ammonia ... N-methylacetamide curve_x: 1.00 shortname: 2.024_ammonia--Nmethylacetamide_1.00 geometry: NCIA_HB375x10:2.024_100 reference_value: -4.981 group: NH-O tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.024 ammonia ... N-methylacetamide 1.05 curve: 2.024 curve_name: ammonia ... N-methylacetamide curve_x: 1.05 shortname: 2.024_ammonia--Nmethylacetamide_1.05 geometry: NCIA_HB375x10:2.024_105 reference_value: -4.914 group: NH-O tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.024 ammonia ... N-methylacetamide 1.10 curve: 2.024 curve_name: ammonia ... N-methylacetamide curve_x: 1.10 shortname: 2.024_ammonia--Nmethylacetamide_1.10 geometry: NCIA_HB375x10:2.024_110 reference_value: -4.715 group: NH-O tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.024 ammonia ... N-methylacetamide 1.25 curve: 2.024 curve_name: ammonia ... N-methylacetamide curve_x: 1.25 shortname: 2.024_ammonia--Nmethylacetamide_1.25 geometry: NCIA_HB375x10:2.024_125 reference_value: -3.811 group: NH-O tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.024 ammonia ... N-methylacetamide 1.50 curve: 2.024 curve_name: ammonia ... N-methylacetamide curve_x: 1.50 shortname: 2.024_ammonia--Nmethylacetamide_1.50 geometry: NCIA_HB375x10:2.024_150 reference_value: -2.390 group: NH-O tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.024 ammonia ... N-methylacetamide 2.00 curve: 2.024 curve_name: ammonia ... N-methylacetamide curve_x: 2.00 shortname: 2.024_ammonia--Nmethylacetamide_2.00 geometry: NCIA_HB375x10:2.024_200 reference_value: -0.952 group: NH-O tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.025 ammonia ... phenol 0.80 curve: 2.025 curve_name: ammonia ... phenol curve_x: 0.80 shortname: 2.025_ammonia--phenol_0.80 geometry: NCIA_HB375x10:2.025_080 reference_value: -0.587 group: NH-O tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.025 ammonia ... phenol 0.85 curve: 2.025 curve_name: ammonia ... phenol curve_x: 0.85 shortname: 2.025_ammonia--phenol_0.85 geometry: NCIA_HB375x10:2.025_085 reference_value: -2.049 group: NH-O tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.025 ammonia ... phenol 0.90 curve: 2.025 curve_name: ammonia ... phenol curve_x: 0.90 shortname: 2.025_ammonia--phenol_0.90 geometry: NCIA_HB375x10:2.025_090 reference_value: -2.846 group: NH-O tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.025 ammonia ... phenol 0.95 curve: 2.025 curve_name: ammonia ... phenol curve_x: 0.95 shortname: 2.025_ammonia--phenol_0.95 geometry: NCIA_HB375x10:2.025_095 reference_value: -3.212 group: NH-O tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.025 ammonia ... phenol 1.00 curve: 2.025 curve_name: ammonia ... phenol curve_x: 1.00 shortname: 2.025_ammonia--phenol_1.00 geometry: NCIA_HB375x10:2.025_100 reference_value: -3.302 group: NH-O tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.025 ammonia ... phenol 1.05 curve: 2.025 curve_name: ammonia ... phenol curve_x: 1.05 shortname: 2.025_ammonia--phenol_1.05 geometry: NCIA_HB375x10:2.025_105 reference_value: -3.223 group: NH-O tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.025 ammonia ... phenol 1.10 curve: 2.025 curve_name: ammonia ... phenol curve_x: 1.10 shortname: 2.025_ammonia--phenol_1.10 geometry: NCIA_HB375x10:2.025_110 reference_value: -3.047 group: NH-O tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.025 ammonia ... phenol 1.25 curve: 2.025 curve_name: ammonia ... phenol curve_x: 1.25 shortname: 2.025_ammonia--phenol_1.25 geometry: NCIA_HB375x10:2.025_125 reference_value: -2.318 group: NH-O tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.025 ammonia ... phenol 1.50 curve: 2.025 curve_name: ammonia ... phenol curve_x: 1.50 shortname: 2.025_ammonia--phenol_1.50 geometry: NCIA_HB375x10:2.025_150 reference_value: -1.291 group: NH-O tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.025 ammonia ... phenol 2.00 curve: 2.025 curve_name: ammonia ... phenol curve_x: 2.00 shortname: 2.025_ammonia--phenol_2.00 geometry: NCIA_HB375x10:2.025_200 reference_value: -0.404 group: NH-O tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.026 aniline ... acetaldehyde 0.80 curve: 2.026 curve_name: aniline ... acetaldehyde curve_x: 0.80 shortname: 2.026_aniline--acetaldehyde_0.80 geometry: NCIA_HB375x10:2.026_080 reference_value: -1.580 group: NH-O tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.026 aniline ... acetaldehyde 0.85 curve: 2.026 curve_name: aniline ... acetaldehyde curve_x: 0.85 shortname: 2.026_aniline--acetaldehyde_0.85 geometry: NCIA_HB375x10:2.026_085 reference_value: -3.878 group: NH-O tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.026 aniline ... acetaldehyde 0.90 curve: 2.026 curve_name: aniline ... acetaldehyde curve_x: 0.90 shortname: 2.026_aniline--acetaldehyde_0.90 geometry: NCIA_HB375x10:2.026_090 reference_value: -5.134 group: NH-O tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.026 aniline ... acetaldehyde 0.95 curve: 2.026 curve_name: aniline ... acetaldehyde curve_x: 0.95 shortname: 2.026_aniline--acetaldehyde_0.95 geometry: NCIA_HB375x10:2.026_095 reference_value: -5.707 group: NH-O tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.026 aniline ... acetaldehyde 1.00 curve: 2.026 curve_name: aniline ... acetaldehyde curve_x: 1.00 shortname: 2.026_aniline--acetaldehyde_1.00 geometry: NCIA_HB375x10:2.026_100 reference_value: -5.844 group: NH-O tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.026 aniline ... acetaldehyde 1.05 curve: 2.026 curve_name: aniline ... acetaldehyde curve_x: 1.05 shortname: 2.026_aniline--acetaldehyde_1.05 geometry: NCIA_HB375x10:2.026_105 reference_value: -5.711 group: NH-O tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.026 aniline ... acetaldehyde 1.10 curve: 2.026 curve_name: aniline ... acetaldehyde curve_x: 1.10 shortname: 2.026_aniline--acetaldehyde_1.10 geometry: NCIA_HB375x10:2.026_110 reference_value: -5.421 group: NH-O tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.026 aniline ... acetaldehyde 1.25 curve: 2.026 curve_name: aniline ... acetaldehyde curve_x: 1.25 shortname: 2.026_aniline--acetaldehyde_1.25 geometry: NCIA_HB375x10:2.026_125 reference_value: -4.229 group: NH-O tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.026 aniline ... acetaldehyde 1.50 curve: 2.026 curve_name: aniline ... acetaldehyde curve_x: 1.50 shortname: 2.026_aniline--acetaldehyde_1.50 geometry: NCIA_HB375x10:2.026_150 reference_value: -2.519 group: NH-O tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.026 aniline ... acetaldehyde 2.00 curve: 2.026 curve_name: aniline ... acetaldehyde curve_x: 2.00 shortname: 2.026_aniline--acetaldehyde_2.00 geometry: NCIA_HB375x10:2.026_200 reference_value: -0.937 group: NH-O tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.027 aniline ... acetamide 0.80 curve: 2.027 curve_name: aniline ... acetamide curve_x: 0.80 shortname: 2.027_aniline--acetamide_0.80 geometry: NCIA_HB375x10:2.027_080 reference_value: -4.048 group: NH-O tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.027 aniline ... acetamide 0.85 curve: 2.027 curve_name: aniline ... acetamide curve_x: 0.85 shortname: 2.027_aniline--acetamide_0.85 geometry: NCIA_HB375x10:2.027_085 reference_value: -6.664 group: NH-O tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.027 aniline ... acetamide 0.90 curve: 2.027 curve_name: aniline ... acetamide curve_x: 0.90 shortname: 2.027_aniline--acetamide_0.90 geometry: NCIA_HB375x10:2.027_090 reference_value: -8.166 group: NH-O tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.027 aniline ... acetamide 0.95 curve: 2.027 curve_name: aniline ... acetamide curve_x: 0.95 shortname: 2.027_aniline--acetamide_0.95 geometry: NCIA_HB375x10:2.027_095 reference_value: -8.900 group: NH-O tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.027 aniline ... acetamide 1.00 curve: 2.027 curve_name: aniline ... acetamide curve_x: 1.00 shortname: 2.027_aniline--acetamide_1.00 geometry: NCIA_HB375x10:2.027_100 reference_value: -9.117 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.027 aniline ... acetamide 1.05 curve: 2.027 curve_name: aniline ... acetamide curve_x: 1.05 shortname: 2.027_aniline--acetamide_1.05 geometry: NCIA_HB375x10:2.027_105 reference_value: -8.993 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.027 aniline ... acetamide 1.10 curve: 2.027 curve_name: aniline ... acetamide curve_x: 1.10 shortname: 2.027_aniline--acetamide_1.10 geometry: NCIA_HB375x10:2.027_110 reference_value: -8.654 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.027 aniline ... acetamide 1.25 curve: 2.027 curve_name: aniline ... acetamide curve_x: 1.25 shortname: 2.027_aniline--acetamide_1.25 geometry: NCIA_HB375x10:2.027_125 reference_value: -7.090 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.027 aniline ... acetamide 1.50 curve: 2.027 curve_name: aniline ... acetamide curve_x: 1.50 shortname: 2.027_aniline--acetamide_1.50 geometry: NCIA_HB375x10:2.027_150 reference_value: -4.549 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.027 aniline ... acetamide 2.00 curve: 2.027 curve_name: aniline ... acetamide curve_x: 2.00 shortname: 2.027_aniline--acetamide_2.00 geometry: NCIA_HB375x10:2.027_200 reference_value: -1.853 group: NH-O tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.028 aniline ... acetic acid 0.80 curve: 2.028 curve_name: aniline ... acetic acid curve_x: 0.80 shortname: 2.028_aniline--aceticacid_0.80 geometry: NCIA_HB375x10:2.028_080 reference_value: -2.492 group: NH-O tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.028 aniline ... acetic acid 0.85 curve: 2.028 curve_name: aniline ... acetic acid curve_x: 0.85 shortname: 2.028_aniline--aceticacid_0.85 geometry: NCIA_HB375x10:2.028_085 reference_value: -4.638 group: NH-O tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.028 aniline ... acetic acid 0.90 curve: 2.028 curve_name: aniline ... acetic acid curve_x: 0.90 shortname: 2.028_aniline--aceticacid_0.90 geometry: NCIA_HB375x10:2.028_090 reference_value: -5.825 group: NH-O tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.028 aniline ... acetic acid 0.95 curve: 2.028 curve_name: aniline ... acetic acid curve_x: 0.95 shortname: 2.028_aniline--aceticacid_0.95 geometry: NCIA_HB375x10:2.028_095 reference_value: -6.370 group: NH-O tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.028 aniline ... acetic acid 1.00 curve: 2.028 curve_name: aniline ... acetic acid curve_x: 1.00 shortname: 2.028_aniline--aceticacid_1.00 geometry: NCIA_HB375x10:2.028_100 reference_value: -6.495 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.028 aniline ... acetic acid 1.05 curve: 2.028 curve_name: aniline ... acetic acid curve_x: 1.05 shortname: 2.028_aniline--aceticacid_1.05 geometry: NCIA_HB375x10:2.028_105 reference_value: -6.355 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.028 aniline ... acetic acid 1.10 curve: 2.028 curve_name: aniline ... acetic acid curve_x: 1.10 shortname: 2.028_aniline--aceticacid_1.10 geometry: NCIA_HB375x10:2.028_110 reference_value: -6.054 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.028 aniline ... acetic acid 1.25 curve: 2.028 curve_name: aniline ... acetic acid curve_x: 1.25 shortname: 2.028_aniline--aceticacid_1.25 geometry: NCIA_HB375x10:2.028_125 reference_value: -4.800 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.028 aniline ... acetic acid 1.50 curve: 2.028 curve_name: aniline ... acetic acid curve_x: 1.50 shortname: 2.028_aniline--aceticacid_1.50 geometry: NCIA_HB375x10:2.028_150 reference_value: -2.921 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.028 aniline ... acetic acid 2.00 curve: 2.028 curve_name: aniline ... acetic acid curve_x: 2.00 shortname: 2.028_aniline--aceticacid_2.00 geometry: NCIA_HB375x10:2.028_200 reference_value: -1.091 group: NH-O tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.029 aniline ... acetone 0.80 curve: 2.029 curve_name: aniline ... acetone curve_x: 0.80 shortname: 2.029_aniline--acetone_0.80 geometry: NCIA_HB375x10:2.029_080 reference_value: -2.648 group: NH-O tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.029 aniline ... acetone 0.85 curve: 2.029 curve_name: aniline ... acetone curve_x: 0.85 shortname: 2.029_aniline--acetone_0.85 geometry: NCIA_HB375x10:2.029_085 reference_value: -5.148 group: NH-O tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.029 aniline ... acetone 0.90 curve: 2.029 curve_name: aniline ... acetone curve_x: 0.90 shortname: 2.029_aniline--acetone_0.90 geometry: NCIA_HB375x10:2.029_090 reference_value: -6.527 group: NH-O tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.029 aniline ... acetone 0.95 curve: 2.029 curve_name: aniline ... acetone curve_x: 0.95 shortname: 2.029_aniline--acetone_0.95 geometry: NCIA_HB375x10:2.029_095 reference_value: -7.160 group: NH-O tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.029 aniline ... acetone 1.00 curve: 2.029 curve_name: aniline ... acetone curve_x: 1.00 shortname: 2.029_aniline--acetone_1.00 geometry: NCIA_HB375x10:2.029_100 reference_value: -7.305 group: NH-O tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.029 aniline ... acetone 1.05 curve: 2.029 curve_name: aniline ... acetone curve_x: 1.05 shortname: 2.029_aniline--acetone_1.05 geometry: NCIA_HB375x10:2.029_105 reference_value: -7.144 group: NH-O tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.029 aniline ... acetone 1.10 curve: 2.029 curve_name: aniline ... acetone curve_x: 1.10 shortname: 2.029_aniline--acetone_1.10 geometry: NCIA_HB375x10:2.029_110 reference_value: -6.800 group: NH-O tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.029 aniline ... acetone 1.25 curve: 2.029 curve_name: aniline ... acetone curve_x: 1.25 shortname: 2.029_aniline--acetone_1.25 geometry: NCIA_HB375x10:2.029_125 reference_value: -5.369 group: NH-O tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.029 aniline ... acetone 1.50 curve: 2.029 curve_name: aniline ... acetone curve_x: 1.50 shortname: 2.029_aniline--acetone_1.50 geometry: NCIA_HB375x10:2.029_150 reference_value: -3.253 group: NH-O tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.029 aniline ... acetone 2.00 curve: 2.029 curve_name: aniline ... acetone curve_x: 2.00 shortname: 2.029_aniline--acetone_2.00 geometry: NCIA_HB375x10:2.029_200 reference_value: -1.219 group: NH-O tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.030 aniline ... dimethylcarbonate 0.80 curve: 2.030 curve_name: aniline ... dimethylcarbonate curve_x: 0.80 shortname: 2.030_aniline--dimethylcarbonate_0.80 geometry: NCIA_HB375x10:2.030_080 reference_value: -3.640 group: NH-O tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.030 aniline ... dimethylcarbonate 0.85 curve: 2.030 curve_name: aniline ... dimethylcarbonate curve_x: 0.85 shortname: 2.030_aniline--dimethylcarbonate_0.85 geometry: NCIA_HB375x10:2.030_085 reference_value: -6.408 group: NH-O tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.030 aniline ... dimethylcarbonate 0.90 curve: 2.030 curve_name: aniline ... dimethylcarbonate curve_x: 0.90 shortname: 2.030_aniline--dimethylcarbonate_0.90 geometry: NCIA_HB375x10:2.030_090 reference_value: -7.901 group: NH-O tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.030 aniline ... dimethylcarbonate 0.95 curve: 2.030 curve_name: aniline ... dimethylcarbonate curve_x: 0.95 shortname: 2.030_aniline--dimethylcarbonate_0.95 geometry: NCIA_HB375x10:2.030_095 reference_value: -8.549 group: NH-O tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.030 aniline ... dimethylcarbonate 1.00 curve: 2.030 curve_name: aniline ... dimethylcarbonate curve_x: 1.00 shortname: 2.030_aniline--dimethylcarbonate_1.00 geometry: NCIA_HB375x10:2.030_100 reference_value: -8.655 group: NH-O tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.030 aniline ... dimethylcarbonate 1.05 curve: 2.030 curve_name: aniline ... dimethylcarbonate curve_x: 1.05 shortname: 2.030_aniline--dimethylcarbonate_1.05 geometry: NCIA_HB375x10:2.030_105 reference_value: -8.422 group: NH-O tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.030 aniline ... dimethylcarbonate 1.10 curve: 2.030 curve_name: aniline ... dimethylcarbonate curve_x: 1.10 shortname: 2.030_aniline--dimethylcarbonate_1.10 geometry: NCIA_HB375x10:2.030_110 reference_value: -7.991 group: NH-O tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.030 aniline ... dimethylcarbonate 1.25 curve: 2.030 curve_name: aniline ... dimethylcarbonate curve_x: 1.25 shortname: 2.030_aniline--dimethylcarbonate_1.25 geometry: NCIA_HB375x10:2.030_125 reference_value: -6.287 group: NH-O tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.030 aniline ... dimethylcarbonate 1.50 curve: 2.030 curve_name: aniline ... dimethylcarbonate curve_x: 1.50 shortname: 2.030_aniline--dimethylcarbonate_1.50 geometry: NCIA_HB375x10:2.030_150 reference_value: -3.824 group: NH-O tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.030 aniline ... dimethylcarbonate 2.00 curve: 2.030 curve_name: aniline ... dimethylcarbonate curve_x: 2.00 shortname: 2.030_aniline--dimethylcarbonate_2.00 geometry: NCIA_HB375x10:2.030_200 reference_value: -1.462 group: NH-O tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.031 aniline ... dimethylether 0.80 curve: 2.031 curve_name: aniline ... dimethylether curve_x: 0.80 shortname: 2.031_aniline--dimethylether_0.80 geometry: NCIA_HB375x10:2.031_080 reference_value: -2.057 group: NH-O tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.031 aniline ... dimethylether 0.85 curve: 2.031 curve_name: aniline ... dimethylether curve_x: 0.85 shortname: 2.031_aniline--dimethylether_0.85 geometry: NCIA_HB375x10:2.031_085 reference_value: -4.085 group: NH-O tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.031 aniline ... dimethylether 0.90 curve: 2.031 curve_name: aniline ... dimethylether curve_x: 0.90 shortname: 2.031_aniline--dimethylether_0.90 geometry: NCIA_HB375x10:2.031_090 reference_value: -5.212 group: NH-O tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.031 aniline ... dimethylether 0.95 curve: 2.031 curve_name: aniline ... dimethylether curve_x: 0.95 shortname: 2.031_aniline--dimethylether_0.95 geometry: NCIA_HB375x10:2.031_095 reference_value: -5.735 group: NH-O tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.031 aniline ... dimethylether 1.00 curve: 2.031 curve_name: aniline ... dimethylether curve_x: 1.00 shortname: 2.031_aniline--dimethylether_1.00 geometry: NCIA_HB375x10:2.031_100 reference_value: -5.864 group: NH-O tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.031 aniline ... dimethylether 1.05 curve: 2.031 curve_name: aniline ... dimethylether curve_x: 1.05 shortname: 2.031_aniline--dimethylether_1.05 geometry: NCIA_HB375x10:2.031_105 reference_value: -5.747 group: NH-O tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.031 aniline ... dimethylether 1.10 curve: 2.031 curve_name: aniline ... dimethylether curve_x: 1.10 shortname: 2.031_aniline--dimethylether_1.10 geometry: NCIA_HB375x10:2.031_110 reference_value: -5.480 group: NH-O tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.031 aniline ... dimethylether 1.25 curve: 2.031 curve_name: aniline ... dimethylether curve_x: 1.25 shortname: 2.031_aniline--dimethylether_1.25 geometry: NCIA_HB375x10:2.031_125 reference_value: -4.349 group: NH-O tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.031 aniline ... dimethylether 1.50 curve: 2.031 curve_name: aniline ... dimethylether curve_x: 1.50 shortname: 2.031_aniline--dimethylether_1.50 geometry: NCIA_HB375x10:2.031_150 reference_value: -2.663 group: NH-O tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.031 aniline ... dimethylether 2.00 curve: 2.031 curve_name: aniline ... dimethylether curve_x: 2.00 shortname: 2.031_aniline--dimethylether_2.00 geometry: NCIA_HB375x10:2.031_200 reference_value: -1.026 group: NH-O tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.032 aniline ... dimethylperoxide 0.80 curve: 2.032 curve_name: aniline ... dimethylperoxide curve_x: 0.80 shortname: 2.032_aniline--dimethylperoxide_0.80 geometry: NCIA_HB375x10:2.032_080 reference_value: -2.192 group: NH-O tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.032 aniline ... dimethylperoxide 0.85 curve: 2.032 curve_name: aniline ... dimethylperoxide curve_x: 0.85 shortname: 2.032_aniline--dimethylperoxide_0.85 geometry: NCIA_HB375x10:2.032_085 reference_value: -4.028 group: NH-O tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.032 aniline ... dimethylperoxide 0.90 curve: 2.032 curve_name: aniline ... dimethylperoxide curve_x: 0.90 shortname: 2.032_aniline--dimethylperoxide_0.90 geometry: NCIA_HB375x10:2.032_090 reference_value: -5.040 group: NH-O tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.032 aniline ... dimethylperoxide 0.95 curve: 2.032 curve_name: aniline ... dimethylperoxide curve_x: 0.95 shortname: 2.032_aniline--dimethylperoxide_0.95 geometry: NCIA_HB375x10:2.032_095 reference_value: -5.506 group: NH-O tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.032 aniline ... dimethylperoxide 1.00 curve: 2.032 curve_name: aniline ... dimethylperoxide curve_x: 1.00 shortname: 2.032_aniline--dimethylperoxide_1.00 geometry: NCIA_HB375x10:2.032_100 reference_value: -5.614 group: NH-O tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.032 aniline ... dimethylperoxide 1.05 curve: 2.032 curve_name: aniline ... dimethylperoxide curve_x: 1.05 shortname: 2.032_aniline--dimethylperoxide_1.05 geometry: NCIA_HB375x10:2.032_105 reference_value: -5.500 group: NH-O tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.032 aniline ... dimethylperoxide 1.10 curve: 2.032 curve_name: aniline ... dimethylperoxide curve_x: 1.10 shortname: 2.032_aniline--dimethylperoxide_1.10 geometry: NCIA_HB375x10:2.032_110 reference_value: -5.249 group: NH-O tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.032 aniline ... dimethylperoxide 1.25 curve: 2.032 curve_name: aniline ... dimethylperoxide curve_x: 1.25 shortname: 2.032_aniline--dimethylperoxide_1.25 geometry: NCIA_HB375x10:2.032_125 reference_value: -4.201 group: NH-O tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.032 aniline ... dimethylperoxide 1.50 curve: 2.032 curve_name: aniline ... dimethylperoxide curve_x: 1.50 shortname: 2.032_aniline--dimethylperoxide_1.50 geometry: NCIA_HB375x10:2.032_150 reference_value: -2.618 group: NH-O tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.032 aniline ... dimethylperoxide 2.00 curve: 2.032 curve_name: aniline ... dimethylperoxide curve_x: 2.00 shortname: 2.032_aniline--dimethylperoxide_2.00 geometry: NCIA_HB375x10:2.032_200 reference_value: -1.028 group: NH-O tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.033 aniline ... methanol 0.80 curve: 2.033 curve_name: aniline ... methanol curve_x: 0.80 shortname: 2.033_aniline--methanol_0.80 geometry: NCIA_HB375x10:2.033_080 reference_value: -2.038 group: NH-O tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.033 aniline ... methanol 0.85 curve: 2.033 curve_name: aniline ... methanol curve_x: 0.85 shortname: 2.033_aniline--methanol_0.85 geometry: NCIA_HB375x10:2.033_085 reference_value: -3.941 group: NH-O tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.033 aniline ... methanol 0.90 curve: 2.033 curve_name: aniline ... methanol curve_x: 0.90 shortname: 2.033_aniline--methanol_0.90 geometry: NCIA_HB375x10:2.033_090 reference_value: -4.988 group: NH-O tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.033 aniline ... methanol 0.95 curve: 2.033 curve_name: aniline ... methanol curve_x: 0.95 shortname: 2.033_aniline--methanol_0.95 geometry: NCIA_HB375x10:2.033_095 reference_value: -5.469 group: NH-O tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.033 aniline ... methanol 1.00 curve: 2.033 curve_name: aniline ... methanol curve_x: 1.00 shortname: 2.033_aniline--methanol_1.00 geometry: NCIA_HB375x10:2.033_100 reference_value: -5.582 group: NH-O tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.033 aniline ... methanol 1.05 curve: 2.033 curve_name: aniline ... methanol curve_x: 1.05 shortname: 2.033_aniline--methanol_1.05 geometry: NCIA_HB375x10:2.033_105 reference_value: -5.466 group: NH-O tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.033 aniline ... methanol 1.10 curve: 2.033 curve_name: aniline ... methanol curve_x: 1.10 shortname: 2.033_aniline--methanol_1.10 geometry: NCIA_HB375x10:2.033_110 reference_value: -5.212 group: NH-O tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.033 aniline ... methanol 1.25 curve: 2.033 curve_name: aniline ... methanol curve_x: 1.25 shortname: 2.033_aniline--methanol_1.25 geometry: NCIA_HB375x10:2.033_125 reference_value: -4.154 group: NH-O tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.033 aniline ... methanol 1.50 curve: 2.033 curve_name: aniline ... methanol curve_x: 1.50 shortname: 2.033_aniline--methanol_1.50 geometry: NCIA_HB375x10:2.033_150 reference_value: -2.578 group: NH-O tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.033 aniline ... methanol 2.00 curve: 2.033 curve_name: aniline ... methanol curve_x: 2.00 shortname: 2.033_aniline--methanol_2.00 geometry: NCIA_HB375x10:2.033_200 reference_value: -1.027 group: NH-O tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.034 aniline ... methylacetate 0.80 curve: 2.034 curve_name: aniline ... methylacetate curve_x: 0.80 shortname: 2.034_aniline--methylacetate_0.80 geometry: NCIA_HB375x10:2.034_080 reference_value: -2.601 group: NH-O tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.034 aniline ... methylacetate 0.85 curve: 2.034 curve_name: aniline ... methylacetate curve_x: 0.85 shortname: 2.034_aniline--methylacetate_0.85 geometry: NCIA_HB375x10:2.034_085 reference_value: -4.896 group: NH-O tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.034 aniline ... methylacetate 0.90 curve: 2.034 curve_name: aniline ... methylacetate curve_x: 0.90 shortname: 2.034_aniline--methylacetate_0.90 geometry: NCIA_HB375x10:2.034_090 reference_value: -6.163 group: NH-O tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.034 aniline ... methylacetate 0.95 curve: 2.034 curve_name: aniline ... methylacetate curve_x: 0.95 shortname: 2.034_aniline--methylacetate_0.95 geometry: NCIA_HB375x10:2.034_095 reference_value: -6.743 group: NH-O tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.034 aniline ... methylacetate 1.00 curve: 2.034 curve_name: aniline ... methylacetate curve_x: 1.00 shortname: 2.034_aniline--methylacetate_1.00 geometry: NCIA_HB375x10:2.034_100 reference_value: -6.876 group: NH-O tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.034 aniline ... methylacetate 1.05 curve: 2.034 curve_name: aniline ... methylacetate curve_x: 1.05 shortname: 2.034_aniline--methylacetate_1.05 geometry: NCIA_HB375x10:2.034_105 reference_value: -6.724 group: NH-O tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.034 aniline ... methylacetate 1.10 curve: 2.034 curve_name: aniline ... methylacetate curve_x: 1.10 shortname: 2.034_aniline--methylacetate_1.10 geometry: NCIA_HB375x10:2.034_110 reference_value: -6.405 group: NH-O tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.034 aniline ... methylacetate 1.25 curve: 2.034 curve_name: aniline ... methylacetate curve_x: 1.25 shortname: 2.034_aniline--methylacetate_1.25 geometry: NCIA_HB375x10:2.034_125 reference_value: -5.070 group: NH-O tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.034 aniline ... methylacetate 1.50 curve: 2.034 curve_name: aniline ... methylacetate curve_x: 1.50 shortname: 2.034_aniline--methylacetate_1.50 geometry: NCIA_HB375x10:2.034_150 reference_value: -3.080 group: NH-O tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.034 aniline ... methylacetate 2.00 curve: 2.034 curve_name: aniline ... methylacetate curve_x: 2.00 shortname: 2.034_aniline--methylacetate_2.00 geometry: NCIA_HB375x10:2.034_200 reference_value: -1.143 group: NH-O tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.035 aniline ... N-methylacetamide 0.80 curve: 2.035 curve_name: aniline ... N-methylacetamide curve_x: 0.80 shortname: 2.035_aniline--Nmethylacetamide_0.80 geometry: NCIA_HB375x10:2.035_080 reference_value: -3.798 group: NH-O tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.035 aniline ... N-methylacetamide 0.85 curve: 2.035 curve_name: aniline ... N-methylacetamide curve_x: 0.85 shortname: 2.035_aniline--Nmethylacetamide_0.85 geometry: NCIA_HB375x10:2.035_085 reference_value: -6.239 group: NH-O tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.035 aniline ... N-methylacetamide 0.90 curve: 2.035 curve_name: aniline ... N-methylacetamide curve_x: 0.90 shortname: 2.035_aniline--Nmethylacetamide_0.90 geometry: NCIA_HB375x10:2.035_090 reference_value: -7.607 group: NH-O tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.035 aniline ... N-methylacetamide 0.95 curve: 2.035 curve_name: aniline ... N-methylacetamide curve_x: 0.95 shortname: 2.035_aniline--Nmethylacetamide_0.95 geometry: NCIA_HB375x10:2.035_095 reference_value: -8.249 group: NH-O tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.035 aniline ... N-methylacetamide 1.00 curve: 2.035 curve_name: aniline ... N-methylacetamide curve_x: 1.00 shortname: 2.035_aniline--Nmethylacetamide_1.00 geometry: NCIA_HB375x10:2.035_100 reference_value: -8.408 group: NH-O tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.035 aniline ... N-methylacetamide 1.05 curve: 2.035 curve_name: aniline ... N-methylacetamide curve_x: 1.05 shortname: 2.035_aniline--Nmethylacetamide_1.05 geometry: NCIA_HB375x10:2.035_105 reference_value: -8.257 group: NH-O tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.035 aniline ... N-methylacetamide 1.10 curve: 2.035 curve_name: aniline ... N-methylacetamide curve_x: 1.10 shortname: 2.035_aniline--Nmethylacetamide_1.10 geometry: NCIA_HB375x10:2.035_110 reference_value: -7.914 group: NH-O tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.035 aniline ... N-methylacetamide 1.25 curve: 2.035 curve_name: aniline ... N-methylacetamide curve_x: 1.25 shortname: 2.035_aniline--Nmethylacetamide_1.25 geometry: NCIA_HB375x10:2.035_125 reference_value: -6.428 group: NH-O tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.035 aniline ... N-methylacetamide 1.50 curve: 2.035 curve_name: aniline ... N-methylacetamide curve_x: 1.50 shortname: 2.035_aniline--Nmethylacetamide_1.50 geometry: NCIA_HB375x10:2.035_150 reference_value: -4.103 group: NH-O tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.035 aniline ... N-methylacetamide 2.00 curve: 2.035 curve_name: aniline ... N-methylacetamide curve_x: 2.00 shortname: 2.035_aniline--Nmethylacetamide_2.00 geometry: NCIA_HB375x10:2.035_200 reference_value: -1.676 group: NH-O tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.036 aniline ... water 0.80 curve: 2.036 curve_name: aniline ... water curve_x: 0.80 shortname: 2.036_aniline--water_0.80 geometry: NCIA_HB375x10:2.036_080 reference_value: -1.405 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.036 aniline ... water 0.85 curve: 2.036 curve_name: aniline ... water curve_x: 0.85 shortname: 2.036_aniline--water_0.85 geometry: NCIA_HB375x10:2.036_085 reference_value: -3.089 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.036 aniline ... water 0.90 curve: 2.036 curve_name: aniline ... water curve_x: 0.90 shortname: 2.036_aniline--water_0.90 geometry: NCIA_HB375x10:2.036_090 reference_value: -4.006 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.036 aniline ... water 0.95 curve: 2.036 curve_name: aniline ... water curve_x: 0.95 shortname: 2.036_aniline--water_0.95 geometry: NCIA_HB375x10:2.036_095 reference_value: -4.425 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.036 aniline ... water 1.00 curve: 2.036 curve_name: aniline ... water curve_x: 1.00 shortname: 2.036_aniline--water_1.00 geometry: NCIA_HB375x10:2.036_100 reference_value: -4.524 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.036 aniline ... water 1.05 curve: 2.036 curve_name: aniline ... water curve_x: 1.05 shortname: 2.036_aniline--water_1.05 geometry: NCIA_HB375x10:2.036_105 reference_value: -4.427 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.036 aniline ... water 1.10 curve: 2.036 curve_name: aniline ... water curve_x: 1.10 shortname: 2.036_aniline--water_1.10 geometry: NCIA_HB375x10:2.036_110 reference_value: -4.213 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.036 aniline ... water 1.25 curve: 2.036 curve_name: aniline ... water curve_x: 1.25 shortname: 2.036_aniline--water_1.25 geometry: NCIA_HB375x10:2.036_125 reference_value: -3.323 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.036 aniline ... water 1.50 curve: 2.036 curve_name: aniline ... water curve_x: 1.50 shortname: 2.036_aniline--water_1.50 geometry: NCIA_HB375x10:2.036_150 reference_value: -2.010 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.036 aniline ... water 2.00 curve: 2.036 curve_name: aniline ... water curve_x: 2.00 shortname: 2.036_aniline--water_2.00 geometry: NCIA_HB375x10:2.036_200 reference_value: -0.746 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.037 dimethylamine ... acetaldehyde 0.80 curve: 2.037 curve_name: dimethylamine ... acetaldehyde curve_x: 0.80 shortname: 2.037_dimethylamine--acetaldehyde_0.80 geometry: NCIA_HB375x10:2.037_080 reference_value: -0.107 group: NH-O tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.037 dimethylamine ... acetaldehyde 0.85 curve: 2.037 curve_name: dimethylamine ... acetaldehyde curve_x: 0.85 shortname: 2.037_dimethylamine--acetaldehyde_0.85 geometry: NCIA_HB375x10:2.037_085 reference_value: -1.726 group: NH-O tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.037 dimethylamine ... acetaldehyde 0.90 curve: 2.037 curve_name: dimethylamine ... acetaldehyde curve_x: 0.90 shortname: 2.037_dimethylamine--acetaldehyde_0.90 geometry: NCIA_HB375x10:2.037_090 reference_value: -2.618 group: NH-O tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.037 dimethylamine ... acetaldehyde 0.95 curve: 2.037 curve_name: dimethylamine ... acetaldehyde curve_x: 0.95 shortname: 2.037_dimethylamine--acetaldehyde_0.95 geometry: NCIA_HB375x10:2.037_095 reference_value: -3.037 group: NH-O tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.037 dimethylamine ... acetaldehyde 1.00 curve: 2.037 curve_name: dimethylamine ... acetaldehyde curve_x: 1.00 shortname: 2.037_dimethylamine--acetaldehyde_1.00 geometry: NCIA_HB375x10:2.037_100 reference_value: -3.156 group: NH-O tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.037 dimethylamine ... acetaldehyde 1.05 curve: 2.037 curve_name: dimethylamine ... acetaldehyde curve_x: 1.05 shortname: 2.037_dimethylamine--acetaldehyde_1.05 geometry: NCIA_HB375x10:2.037_105 reference_value: -3.093 group: NH-O tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.037 dimethylamine ... acetaldehyde 1.10 curve: 2.037 curve_name: dimethylamine ... acetaldehyde curve_x: 1.10 shortname: 2.037_dimethylamine--acetaldehyde_1.10 geometry: NCIA_HB375x10:2.037_110 reference_value: -2.925 group: NH-O tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.037 dimethylamine ... acetaldehyde 1.25 curve: 2.037 curve_name: dimethylamine ... acetaldehyde curve_x: 1.25 shortname: 2.037_dimethylamine--acetaldehyde_1.25 geometry: NCIA_HB375x10:2.037_125 reference_value: -2.224 group: NH-O tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.037 dimethylamine ... acetaldehyde 1.50 curve: 2.037 curve_name: dimethylamine ... acetaldehyde curve_x: 1.50 shortname: 2.037_dimethylamine--acetaldehyde_1.50 geometry: NCIA_HB375x10:2.037_150 reference_value: -1.259 group: NH-O tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.037 dimethylamine ... acetaldehyde 2.00 curve: 2.037 curve_name: dimethylamine ... acetaldehyde curve_x: 2.00 shortname: 2.037_dimethylamine--acetaldehyde_2.00 geometry: NCIA_HB375x10:2.037_200 reference_value: -0.446 group: NH-O tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.038 dimethylamine ... acetamide 0.80 curve: 2.038 curve_name: dimethylamine ... acetamide curve_x: 0.80 shortname: 2.038_dimethylamine--acetamide_0.80 geometry: NCIA_HB375x10:2.038_080 reference_value: -0.607 group: NH-O tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.038 dimethylamine ... acetamide 0.85 curve: 2.038 curve_name: dimethylamine ... acetamide curve_x: 0.85 shortname: 2.038_dimethylamine--acetamide_0.85 geometry: NCIA_HB375x10:2.038_085 reference_value: -2.713 group: NH-O tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.038 dimethylamine ... acetamide 0.90 curve: 2.038 curve_name: dimethylamine ... acetamide curve_x: 0.90 shortname: 2.038_dimethylamine--acetamide_0.90 geometry: NCIA_HB375x10:2.038_090 reference_value: -3.893 group: NH-O tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.038 dimethylamine ... acetamide 0.95 curve: 2.038 curve_name: dimethylamine ... acetamide curve_x: 0.95 shortname: 2.038_dimethylamine--acetamide_0.95 geometry: NCIA_HB375x10:2.038_095 reference_value: -4.456 group: NH-O tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.038 dimethylamine ... acetamide 1.00 curve: 2.038 curve_name: dimethylamine ... acetamide curve_x: 1.00 shortname: 2.038_dimethylamine--acetamide_1.00 geometry: NCIA_HB375x10:2.038_100 reference_value: -4.622 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.038 dimethylamine ... acetamide 1.05 curve: 2.038 curve_name: dimethylamine ... acetamide curve_x: 1.05 shortname: 2.038_dimethylamine--acetamide_1.05 geometry: NCIA_HB375x10:2.038_105 reference_value: -4.539 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.038 dimethylamine ... acetamide 1.10 curve: 2.038 curve_name: dimethylamine ... acetamide curve_x: 1.10 shortname: 2.038_dimethylamine--acetamide_1.10 geometry: NCIA_HB375x10:2.038_110 reference_value: -4.307 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.038 dimethylamine ... acetamide 1.25 curve: 2.038 curve_name: dimethylamine ... acetamide curve_x: 1.25 shortname: 2.038_dimethylamine--acetamide_1.25 geometry: NCIA_HB375x10:2.038_125 reference_value: -3.297 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.038 dimethylamine ... acetamide 1.50 curve: 2.038 curve_name: dimethylamine ... acetamide curve_x: 1.50 shortname: 2.038_dimethylamine--acetamide_1.50 geometry: NCIA_HB375x10:2.038_150 reference_value: -1.835 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.038 dimethylamine ... acetamide 2.00 curve: 2.038 curve_name: dimethylamine ... acetamide curve_x: 2.00 shortname: 2.038_dimethylamine--acetamide_2.00 geometry: NCIA_HB375x10:2.038_200 reference_value: -0.560 group: NH-O tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.039 dimethylamine ... acetic acid 0.80 curve: 2.039 curve_name: dimethylamine ... acetic acid curve_x: 0.80 shortname: 2.039_dimethylamine--aceticacid_0.80 geometry: NCIA_HB375x10:2.039_080 reference_value: -1.137 group: NH-O tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.039 dimethylamine ... acetic acid 0.85 curve: 2.039 curve_name: dimethylamine ... acetic acid curve_x: 0.85 shortname: 2.039_dimethylamine--aceticacid_0.85 geometry: NCIA_HB375x10:2.039_085 reference_value: -3.026 group: NH-O tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.039 dimethylamine ... acetic acid 0.90 curve: 2.039 curve_name: dimethylamine ... acetic acid curve_x: 0.90 shortname: 2.039_dimethylamine--aceticacid_0.90 geometry: NCIA_HB375x10:2.039_090 reference_value: -4.091 group: NH-O tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.039 dimethylamine ... acetic acid 0.95 curve: 2.039 curve_name: dimethylamine ... acetic acid curve_x: 0.95 shortname: 2.039_dimethylamine--aceticacid_0.95 geometry: NCIA_HB375x10:2.039_095 reference_value: -4.606 group: NH-O tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.039 dimethylamine ... acetic acid 1.00 curve: 2.039 curve_name: dimethylamine ... acetic acid curve_x: 1.00 shortname: 2.039_dimethylamine--aceticacid_1.00 geometry: NCIA_HB375x10:2.039_100 reference_value: -4.761 group: NH-O tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.039 dimethylamine ... acetic acid 1.05 curve: 2.039 curve_name: dimethylamine ... acetic acid curve_x: 1.05 shortname: 2.039_dimethylamine--aceticacid_1.05 geometry: NCIA_HB375x10:2.039_105 reference_value: -4.689 group: NH-O tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.039 dimethylamine ... acetic acid 1.10 curve: 2.039 curve_name: dimethylamine ... acetic acid curve_x: 1.10 shortname: 2.039_dimethylamine--aceticacid_1.10 geometry: NCIA_HB375x10:2.039_110 reference_value: -4.478 group: NH-O tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.039 dimethylamine ... acetic acid 1.25 curve: 2.039 curve_name: dimethylamine ... acetic acid curve_x: 1.25 shortname: 2.039_dimethylamine--aceticacid_1.25 geometry: NCIA_HB375x10:2.039_125 reference_value: -3.529 group: NH-O tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.039 dimethylamine ... acetic acid 1.50 curve: 2.039 curve_name: dimethylamine ... acetic acid curve_x: 1.50 shortname: 2.039_dimethylamine--aceticacid_1.50 geometry: NCIA_HB375x10:2.039_150 reference_value: -2.090 group: NH-O tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.039 dimethylamine ... acetic acid 2.00 curve: 2.039 curve_name: dimethylamine ... acetic acid curve_x: 2.00 shortname: 2.039_dimethylamine--aceticacid_2.00 geometry: NCIA_HB375x10:2.039_200 reference_value: -0.740 group: NH-O tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.040 dimethylamine ... acetone 0.80 curve: 2.040 curve_name: dimethylamine ... acetone curve_x: 0.80 shortname: 2.040_dimethylamine--acetone_0.80 geometry: NCIA_HB375x10:2.040_080 reference_value: -1.126 group: NH-O tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.040 dimethylamine ... acetone 0.85 curve: 2.040 curve_name: dimethylamine ... acetone curve_x: 0.85 shortname: 2.040_dimethylamine--acetone_0.85 geometry: NCIA_HB375x10:2.040_085 reference_value: -2.982 group: NH-O tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.040 dimethylamine ... acetone 0.90 curve: 2.040 curve_name: dimethylamine ... acetone curve_x: 0.90 shortname: 2.040_dimethylamine--acetone_0.90 geometry: NCIA_HB375x10:2.040_090 reference_value: -4.032 group: NH-O tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.040 dimethylamine ... acetone 0.95 curve: 2.040 curve_name: dimethylamine ... acetone curve_x: 0.95 shortname: 2.040_dimethylamine--acetone_0.95 geometry: NCIA_HB375x10:2.040_095 reference_value: -4.546 group: NH-O tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.040 dimethylamine ... acetone 1.00 curve: 2.040 curve_name: dimethylamine ... acetone curve_x: 1.00 shortname: 2.040_dimethylamine--acetone_1.00 geometry: NCIA_HB375x10:2.040_100 reference_value: -4.707 group: NH-O tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.040 dimethylamine ... acetone 1.05 curve: 2.040 curve_name: dimethylamine ... acetone curve_x: 1.05 shortname: 2.040_dimethylamine--acetone_1.05 geometry: NCIA_HB375x10:2.040_105 reference_value: -4.644 group: NH-O tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.040 dimethylamine ... acetone 1.10 curve: 2.040 curve_name: dimethylamine ... acetone curve_x: 1.10 shortname: 2.040_dimethylamine--acetone_1.10 geometry: NCIA_HB375x10:2.040_110 reference_value: -4.446 group: NH-O tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.040 dimethylamine ... acetone 1.25 curve: 2.040 curve_name: dimethylamine ... acetone curve_x: 1.25 shortname: 2.040_dimethylamine--acetone_1.25 geometry: NCIA_HB375x10:2.040_125 reference_value: -3.531 group: NH-O tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.040 dimethylamine ... acetone 1.50 curve: 2.040 curve_name: dimethylamine ... acetone curve_x: 1.50 shortname: 2.040_dimethylamine--acetone_1.50 geometry: NCIA_HB375x10:2.040_150 reference_value: -2.123 group: NH-O tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.040 dimethylamine ... acetone 2.00 curve: 2.040 curve_name: dimethylamine ... acetone curve_x: 2.00 shortname: 2.040_dimethylamine--acetone_2.00 geometry: NCIA_HB375x10:2.040_200 reference_value: -0.778 group: NH-O tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.041 dimethylamine ... dimethylcarbonate 0.80 curve: 2.041 curve_name: dimethylamine ... dimethylcarbonate curve_x: 0.80 shortname: 2.041_dimethylamine--dimethylcarbonate_0.80 geometry: NCIA_HB375x10:2.041_080 reference_value: -1.818 group: NH-O tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.041 dimethylamine ... dimethylcarbonate 0.85 curve: 2.041 curve_name: dimethylamine ... dimethylcarbonate curve_x: 0.85 shortname: 2.041_dimethylamine--dimethylcarbonate_0.85 geometry: NCIA_HB375x10:2.041_085 reference_value: -3.686 group: NH-O tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.041 dimethylamine ... dimethylcarbonate 0.90 curve: 2.041 curve_name: dimethylamine ... dimethylcarbonate curve_x: 0.90 shortname: 2.041_dimethylamine--dimethylcarbonate_0.90 geometry: NCIA_HB375x10:2.041_090 reference_value: -4.724 group: NH-O tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.041 dimethylamine ... dimethylcarbonate 0.95 curve: 2.041 curve_name: dimethylamine ... dimethylcarbonate curve_x: 0.95 shortname: 2.041_dimethylamine--dimethylcarbonate_0.95 geometry: NCIA_HB375x10:2.041_095 reference_value: -5.212 group: NH-O tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.041 dimethylamine ... dimethylcarbonate 1.00 curve: 2.041 curve_name: dimethylamine ... dimethylcarbonate curve_x: 1.00 shortname: 2.041_dimethylamine--dimethylcarbonate_1.00 geometry: NCIA_HB375x10:2.041_100 reference_value: -5.339 group: NH-O tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.041 dimethylamine ... dimethylcarbonate 1.05 curve: 2.041 curve_name: dimethylamine ... dimethylcarbonate curve_x: 1.05 shortname: 2.041_dimethylamine--dimethylcarbonate_1.05 geometry: NCIA_HB375x10:2.041_105 reference_value: -5.238 group: NH-O tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.041 dimethylamine ... dimethylcarbonate 1.10 curve: 2.041 curve_name: dimethylamine ... dimethylcarbonate curve_x: 1.10 shortname: 2.041_dimethylamine--dimethylcarbonate_1.10 geometry: NCIA_HB375x10:2.041_110 reference_value: -4.999 group: NH-O tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.041 dimethylamine ... dimethylcarbonate 1.25 curve: 2.041 curve_name: dimethylamine ... dimethylcarbonate curve_x: 1.25 shortname: 2.041_dimethylamine--dimethylcarbonate_1.25 geometry: NCIA_HB375x10:2.041_125 reference_value: -3.966 group: NH-O tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.041 dimethylamine ... dimethylcarbonate 1.50 curve: 2.041 curve_name: dimethylamine ... dimethylcarbonate curve_x: 1.50 shortname: 2.041_dimethylamine--dimethylcarbonate_1.50 geometry: NCIA_HB375x10:2.041_150 reference_value: -2.398 group: NH-O tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.041 dimethylamine ... dimethylcarbonate 2.00 curve: 2.041 curve_name: dimethylamine ... dimethylcarbonate curve_x: 2.00 shortname: 2.041_dimethylamine--dimethylcarbonate_2.00 geometry: NCIA_HB375x10:2.041_200 reference_value: -0.883 group: NH-O tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.042 dimethylamine ... dimethylether 0.80 curve: 2.042 curve_name: dimethylamine ... dimethylether curve_x: 0.80 shortname: 2.042_dimethylamine--dimethylether_0.80 geometry: NCIA_HB375x10:2.042_080 reference_value: -0.266 group: NH-O tags: "1HB,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.042 dimethylamine ... dimethylether 0.85 curve: 2.042 curve_name: dimethylamine ... dimethylether curve_x: 0.85 shortname: 2.042_dimethylamine--dimethylether_0.85 geometry: NCIA_HB375x10:2.042_085 reference_value: -2.092 group: NH-O tags: "1HB,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.042 dimethylamine ... dimethylether 0.90 curve: 2.042 curve_name: dimethylamine ... dimethylether curve_x: 0.90 shortname: 2.042_dimethylamine--dimethylether_0.90 geometry: NCIA_HB375x10:2.042_090 reference_value: -3.089 group: NH-O tags: "1HB,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.042 dimethylamine ... dimethylether 0.95 curve: 2.042 curve_name: dimethylamine ... dimethylether curve_x: 0.95 shortname: 2.042_dimethylamine--dimethylether_0.95 geometry: NCIA_HB375x10:2.042_095 reference_value: -3.548 group: NH-O tags: "1HB,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.042 dimethylamine ... dimethylether 1.00 curve: 2.042 curve_name: dimethylamine ... dimethylether curve_x: 1.00 shortname: 2.042_dimethylamine--dimethylether_1.00 geometry: NCIA_HB375x10:2.042_100 reference_value: -3.668 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.042 dimethylamine ... dimethylether 1.05 curve: 2.042 curve_name: dimethylamine ... dimethylether curve_x: 1.05 shortname: 2.042_dimethylamine--dimethylether_1.05 geometry: NCIA_HB375x10:2.042_105 reference_value: -3.581 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.042 dimethylamine ... dimethylether 1.10 curve: 2.042 curve_name: dimethylamine ... dimethylether curve_x: 1.10 shortname: 2.042_dimethylamine--dimethylether_1.10 geometry: NCIA_HB375x10:2.042_110 reference_value: -3.377 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.042 dimethylamine ... dimethylether 1.25 curve: 2.042 curve_name: dimethylamine ... dimethylether curve_x: 1.25 shortname: 2.042_dimethylamine--dimethylether_1.25 geometry: NCIA_HB375x10:2.042_125 reference_value: -2.541 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.042 dimethylamine ... dimethylether 1.50 curve: 2.042 curve_name: dimethylamine ... dimethylether curve_x: 1.50 shortname: 2.042_dimethylamine--dimethylether_1.50 geometry: NCIA_HB375x10:2.042_150 reference_value: -1.402 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.042 dimethylamine ... dimethylether 2.00 curve: 2.042 curve_name: dimethylamine ... dimethylether curve_x: 2.00 shortname: 2.042_dimethylamine--dimethylether_2.00 geometry: NCIA_HB375x10:2.042_200 reference_value: -0.456 group: NH-O tags: "1HB,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.043 dimethylamine ... dimethylperoxide 0.80 curve: 2.043 curve_name: dimethylamine ... dimethylperoxide curve_x: 0.80 shortname: 2.043_dimethylamine--dimethylperoxide_0.80 geometry: NCIA_HB375x10:2.043_080 reference_value: -0.987 group: NH-O tags: "1HB,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.043 dimethylamine ... dimethylperoxide 0.85 curve: 2.043 curve_name: dimethylamine ... dimethylperoxide curve_x: 0.85 shortname: 2.043_dimethylamine--dimethylperoxide_0.85 geometry: NCIA_HB375x10:2.043_085 reference_value: -2.812 group: NH-O tags: "1HB,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.043 dimethylamine ... dimethylperoxide 0.90 curve: 2.043 curve_name: dimethylamine ... dimethylperoxide curve_x: 0.90 shortname: 2.043_dimethylamine--dimethylperoxide_0.90 geometry: NCIA_HB375x10:2.043_090 reference_value: -3.796 group: NH-O tags: "1HB,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.043 dimethylamine ... dimethylperoxide 0.95 curve: 2.043 curve_name: dimethylamine ... dimethylperoxide curve_x: 0.95 shortname: 2.043_dimethylamine--dimethylperoxide_0.95 geometry: NCIA_HB375x10:2.043_095 reference_value: -4.232 group: NH-O tags: "1HB,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.043 dimethylamine ... dimethylperoxide 1.00 curve: 2.043 curve_name: dimethylamine ... dimethylperoxide curve_x: 1.00 shortname: 2.043_dimethylamine--dimethylperoxide_1.00 geometry: NCIA_HB375x10:2.043_100 reference_value: -4.321 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.043 dimethylamine ... dimethylperoxide 1.05 curve: 2.043 curve_name: dimethylamine ... dimethylperoxide curve_x: 1.05 shortname: 2.043_dimethylamine--dimethylperoxide_1.05 geometry: NCIA_HB375x10:2.043_105 reference_value: -4.197 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.043 dimethylamine ... dimethylperoxide 1.10 curve: 2.043 curve_name: dimethylamine ... dimethylperoxide curve_x: 1.10 shortname: 2.043_dimethylamine--dimethylperoxide_1.10 geometry: NCIA_HB375x10:2.043_110 reference_value: -3.951 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.043 dimethylamine ... dimethylperoxide 1.25 curve: 2.043 curve_name: dimethylamine ... dimethylperoxide curve_x: 1.25 shortname: 2.043_dimethylamine--dimethylperoxide_1.25 geometry: NCIA_HB375x10:2.043_125 reference_value: -2.980 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.043 dimethylamine ... dimethylperoxide 1.50 curve: 2.043 curve_name: dimethylamine ... dimethylperoxide curve_x: 1.50 shortname: 2.043_dimethylamine--dimethylperoxide_1.50 geometry: NCIA_HB375x10:2.043_150 reference_value: -1.644 group: NH-O tags: "1HB,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.043 dimethylamine ... dimethylperoxide 2.00 curve: 2.043 curve_name: dimethylamine ... dimethylperoxide curve_x: 2.00 shortname: 2.043_dimethylamine--dimethylperoxide_2.00 geometry: NCIA_HB375x10:2.043_200 reference_value: -0.508 group: NH-O tags: "1HB,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.044 dimethylamine ... methanol 0.80 curve: 2.044 curve_name: dimethylamine ... methanol curve_x: 0.80 shortname: 2.044_dimethylamine--methanol_0.80 geometry: NCIA_HB375x10:2.044_080 reference_value: -0.329 group: NH-O tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.044 dimethylamine ... methanol 0.85 curve: 2.044 curve_name: dimethylamine ... methanol curve_x: 0.85 shortname: 2.044_dimethylamine--methanol_0.85 geometry: NCIA_HB375x10:2.044_085 reference_value: -2.011 group: NH-O tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.044 dimethylamine ... methanol 0.90 curve: 2.044 curve_name: dimethylamine ... methanol curve_x: 0.90 shortname: 2.044_dimethylamine--methanol_0.90 geometry: NCIA_HB375x10:2.044_090 reference_value: -2.925 group: NH-O tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.044 dimethylamine ... methanol 0.95 curve: 2.044 curve_name: dimethylamine ... methanol curve_x: 0.95 shortname: 2.044_dimethylamine--methanol_0.95 geometry: NCIA_HB375x10:2.044_095 reference_value: -3.341 group: NH-O tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.044 dimethylamine ... methanol 1.00 curve: 2.044 curve_name: dimethylamine ... methanol curve_x: 1.00 shortname: 2.044_dimethylamine--methanol_1.00 geometry: NCIA_HB375x10:2.044_100 reference_value: -3.445 group: NH-O tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.044 dimethylamine ... methanol 1.05 curve: 2.044 curve_name: dimethylamine ... methanol curve_x: 1.05 shortname: 2.044_dimethylamine--methanol_1.05 geometry: NCIA_HB375x10:2.044_105 reference_value: -3.360 group: NH-O tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.044 dimethylamine ... methanol 1.10 curve: 2.044 curve_name: dimethylamine ... methanol curve_x: 1.10 shortname: 2.044_dimethylamine--methanol_1.10 geometry: NCIA_HB375x10:2.044_110 reference_value: -3.169 group: NH-O tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.044 dimethylamine ... methanol 1.25 curve: 2.044 curve_name: dimethylamine ... methanol curve_x: 1.25 shortname: 2.044_dimethylamine--methanol_1.25 geometry: NCIA_HB375x10:2.044_125 reference_value: -2.395 group: NH-O tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.044 dimethylamine ... methanol 1.50 curve: 2.044 curve_name: dimethylamine ... methanol curve_x: 1.50 shortname: 2.044_dimethylamine--methanol_1.50 geometry: NCIA_HB375x10:2.044_150 reference_value: -1.346 group: NH-O tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.044 dimethylamine ... methanol 2.00 curve: 2.044 curve_name: dimethylamine ... methanol curve_x: 2.00 shortname: 2.044_dimethylamine--methanol_2.00 geometry: NCIA_HB375x10:2.044_200 reference_value: -0.465 group: NH-O tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.045 dimethylamine ... methylacetate 0.80 curve: 2.045 curve_name: dimethylamine ... methylacetate curve_x: 0.80 shortname: 2.045_dimethylamine--methylacetate_0.80 geometry: NCIA_HB375x10:2.045_080 reference_value: -1.447 group: NH-O tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.045 dimethylamine ... methylacetate 0.85 curve: 2.045 curve_name: dimethylamine ... methylacetate curve_x: 0.85 shortname: 2.045_dimethylamine--methylacetate_0.85 geometry: NCIA_HB375x10:2.045_085 reference_value: -3.253 group: NH-O tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.045 dimethylamine ... methylacetate 0.90 curve: 2.045 curve_name: dimethylamine ... methylacetate curve_x: 0.90 shortname: 2.045_dimethylamine--methylacetate_0.90 geometry: NCIA_HB375x10:2.045_090 reference_value: -4.259 group: NH-O tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.045 dimethylamine ... methylacetate 0.95 curve: 2.045 curve_name: dimethylamine ... methylacetate curve_x: 0.95 shortname: 2.045_dimethylamine--methylacetate_0.95 geometry: NCIA_HB375x10:2.045_095 reference_value: -4.732 group: NH-O tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.045 dimethylamine ... methylacetate 1.00 curve: 2.045 curve_name: dimethylamine ... methylacetate curve_x: 1.00 shortname: 2.045_dimethylamine--methylacetate_1.00 geometry: NCIA_HB375x10:2.045_100 reference_value: -4.857 group: NH-O tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.045 dimethylamine ... methylacetate 1.05 curve: 2.045 curve_name: dimethylamine ... methylacetate curve_x: 1.05 shortname: 2.045_dimethylamine--methylacetate_1.05 geometry: NCIA_HB375x10:2.045_105 reference_value: -4.762 group: NH-O tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.045 dimethylamine ... methylacetate 1.10 curve: 2.045 curve_name: dimethylamine ... methylacetate curve_x: 1.10 shortname: 2.045_dimethylamine--methylacetate_1.10 geometry: NCIA_HB375x10:2.045_110 reference_value: -4.536 group: NH-O tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.045 dimethylamine ... methylacetate 1.25 curve: 2.045 curve_name: dimethylamine ... methylacetate curve_x: 1.25 shortname: 2.045_dimethylamine--methylacetate_1.25 geometry: NCIA_HB375x10:2.045_125 reference_value: -3.561 group: NH-O tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.045 dimethylamine ... methylacetate 1.50 curve: 2.045 curve_name: dimethylamine ... methylacetate curve_x: 1.50 shortname: 2.045_dimethylamine--methylacetate_1.50 geometry: NCIA_HB375x10:2.045_150 reference_value: -2.101 group: NH-O tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.045 dimethylamine ... methylacetate 2.00 curve: 2.045 curve_name: dimethylamine ... methylacetate curve_x: 2.00 shortname: 2.045_dimethylamine--methylacetate_2.00 geometry: NCIA_HB375x10:2.045_200 reference_value: -0.728 group: NH-O tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.046 dimethylamine ... N-methylacetamide 0.80 curve: 2.046 curve_name: dimethylamine ... N-methylacetamide curve_x: 0.80 shortname: 2.046_dimethylamine--Nmethylacetamide_0.80 geometry: NCIA_HB375x10:2.046_080 reference_value: -2.109 group: NH-O tags: "1HB,s66mono,cluster020,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.046 dimethylamine ... N-methylacetamide 0.85 curve: 2.046 curve_name: dimethylamine ... N-methylacetamide curve_x: 0.85 shortname: 2.046_dimethylamine--Nmethylacetamide_0.85 geometry: NCIA_HB375x10:2.046_085 reference_value: -4.037 group: NH-O tags: "1HB,s66mono,cluster020,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.046 dimethylamine ... N-methylacetamide 0.90 curve: 2.046 curve_name: dimethylamine ... N-methylacetamide curve_x: 0.90 shortname: 2.046_dimethylamine--Nmethylacetamide_0.90 geometry: NCIA_HB375x10:2.046_090 reference_value: -5.122 group: NH-O tags: "1HB,s66mono,cluster020,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.046 dimethylamine ... N-methylacetamide 0.95 curve: 2.046 curve_name: dimethylamine ... N-methylacetamide curve_x: 0.95 shortname: 2.046_dimethylamine--Nmethylacetamide_0.95 geometry: NCIA_HB375x10:2.046_095 reference_value: -5.639 group: NH-O tags: "1HB,s66mono,cluster020,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.046 dimethylamine ... N-methylacetamide 1.00 curve: 2.046 curve_name: dimethylamine ... N-methylacetamide curve_x: 1.00 shortname: 2.046_dimethylamine--Nmethylacetamide_1.00 geometry: NCIA_HB375x10:2.046_100 reference_value: -5.783 group: NH-O tags: "1HB,s66mono,cluster020,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.046 dimethylamine ... N-methylacetamide 1.05 curve: 2.046 curve_name: dimethylamine ... N-methylacetamide curve_x: 1.05 shortname: 2.046_dimethylamine--Nmethylacetamide_1.05 geometry: NCIA_HB375x10:2.046_105 reference_value: -5.686 group: NH-O tags: "1HB,s66mono,cluster020,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.046 dimethylamine ... N-methylacetamide 1.10 curve: 2.046 curve_name: dimethylamine ... N-methylacetamide curve_x: 1.10 shortname: 2.046_dimethylamine--Nmethylacetamide_1.10 geometry: NCIA_HB375x10:2.046_110 reference_value: -5.444 group: NH-O tags: "1HB,s66mono,cluster020,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.046 dimethylamine ... N-methylacetamide 1.25 curve: 2.046 curve_name: dimethylamine ... N-methylacetamide curve_x: 1.25 shortname: 2.046_dimethylamine--Nmethylacetamide_1.25 geometry: NCIA_HB375x10:2.046_125 reference_value: -4.367 group: NH-O tags: "1HB,s66mono,cluster020,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.046 dimethylamine ... N-methylacetamide 1.50 curve: 2.046 curve_name: dimethylamine ... N-methylacetamide curve_x: 1.50 shortname: 2.046_dimethylamine--Nmethylacetamide_1.50 geometry: NCIA_HB375x10:2.046_150 reference_value: -2.689 group: NH-O tags: "1HB,s66mono,cluster020,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.046 dimethylamine ... N-methylacetamide 2.00 curve: 2.046 curve_name: dimethylamine ... N-methylacetamide curve_x: 2.00 shortname: 2.046_dimethylamine--Nmethylacetamide_2.00 geometry: NCIA_HB375x10:2.046_200 reference_value: -1.007 group: NH-O tags: "1HB,s66mono,cluster020,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.047 dimethylamine ... phenol 0.80 curve: 2.047 curve_name: dimethylamine ... phenol curve_x: 0.80 shortname: 2.047_dimethylamine--phenol_0.80 geometry: NCIA_HB375x10:2.047_080 reference_value: -1.090 group: NH-O tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.047 dimethylamine ... phenol 0.85 curve: 2.047 curve_name: dimethylamine ... phenol curve_x: 0.85 shortname: 2.047_dimethylamine--phenol_0.85 geometry: NCIA_HB375x10:2.047_085 reference_value: -2.739 group: NH-O tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.047 dimethylamine ... phenol 0.90 curve: 2.047 curve_name: dimethylamine ... phenol curve_x: 0.90 shortname: 2.047_dimethylamine--phenol_0.90 geometry: NCIA_HB375x10:2.047_090 reference_value: -3.638 group: NH-O tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.047 dimethylamine ... phenol 0.95 curve: 2.047 curve_name: dimethylamine ... phenol curve_x: 0.95 shortname: 2.047_dimethylamine--phenol_0.95 geometry: NCIA_HB375x10:2.047_095 reference_value: -4.045 group: NH-O tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.047 dimethylamine ... phenol 1.00 curve: 2.047 curve_name: dimethylamine ... phenol curve_x: 1.00 shortname: 2.047_dimethylamine--phenol_1.00 geometry: NCIA_HB375x10:2.047_100 reference_value: -4.135 group: NH-O tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.047 dimethylamine ... phenol 1.05 curve: 2.047 curve_name: dimethylamine ... phenol curve_x: 1.05 shortname: 2.047_dimethylamine--phenol_1.05 geometry: NCIA_HB375x10:2.047_105 reference_value: -4.028 group: NH-O tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.047 dimethylamine ... phenol 1.10 curve: 2.047 curve_name: dimethylamine ... phenol curve_x: 1.10 shortname: 2.047_dimethylamine--phenol_1.10 geometry: NCIA_HB375x10:2.047_110 reference_value: -3.808 group: NH-O tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.047 dimethylamine ... phenol 1.25 curve: 2.047 curve_name: dimethylamine ... phenol curve_x: 1.25 shortname: 2.047_dimethylamine--phenol_1.25 geometry: NCIA_HB375x10:2.047_125 reference_value: -2.911 group: NH-O tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.047 dimethylamine ... phenol 1.50 curve: 2.047 curve_name: dimethylamine ... phenol curve_x: 1.50 shortname: 2.047_dimethylamine--phenol_1.50 geometry: NCIA_HB375x10:2.047_150 reference_value: -1.634 group: NH-O tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.047 dimethylamine ... phenol 2.00 curve: 2.047 curve_name: dimethylamine ... phenol curve_x: 2.00 shortname: 2.047_dimethylamine--phenol_2.00 geometry: NCIA_HB375x10:2.047_200 reference_value: -0.514 group: NH-O tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.048 methylamine ... acetaldehyde 0.80 curve: 2.048 curve_name: methylamine ... acetaldehyde curve_x: 0.80 shortname: 2.048_methylamine--acetaldehyde_0.80 geometry: NCIA_HB375x10:2.048_080 reference_value: -0.995 group: NH-O tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.048 methylamine ... acetaldehyde 0.85 curve: 2.048 curve_name: methylamine ... acetaldehyde curve_x: 0.85 shortname: 2.048_methylamine--acetaldehyde_0.85 geometry: NCIA_HB375x10:2.048_085 reference_value: -2.758 group: NH-O tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.048 methylamine ... acetaldehyde 0.90 curve: 2.048 curve_name: methylamine ... acetaldehyde curve_x: 0.90 shortname: 2.048_methylamine--acetaldehyde_0.90 geometry: NCIA_HB375x10:2.048_090 reference_value: -3.740 group: NH-O tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.048 methylamine ... acetaldehyde 0.95 curve: 2.048 curve_name: methylamine ... acetaldehyde curve_x: 0.95 shortname: 2.048_methylamine--acetaldehyde_0.95 geometry: NCIA_HB375x10:2.048_095 reference_value: -4.207 group: NH-O tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.048 methylamine ... acetaldehyde 1.00 curve: 2.048 curve_name: methylamine ... acetaldehyde curve_x: 1.00 shortname: 2.048_methylamine--acetaldehyde_1.00 geometry: NCIA_HB375x10:2.048_100 reference_value: -4.339 group: NH-O tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.048 methylamine ... acetaldehyde 1.05 curve: 2.048 curve_name: methylamine ... acetaldehyde curve_x: 1.05 shortname: 2.048_methylamine--acetaldehyde_1.05 geometry: NCIA_HB375x10:2.048_105 reference_value: -4.262 group: NH-O tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.048 methylamine ... acetaldehyde 1.10 curve: 2.048 curve_name: methylamine ... acetaldehyde curve_x: 1.10 shortname: 2.048_methylamine--acetaldehyde_1.10 geometry: NCIA_HB375x10:2.048_110 reference_value: -4.058 group: NH-O tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.048 methylamine ... acetaldehyde 1.25 curve: 2.048 curve_name: methylamine ... acetaldehyde curve_x: 1.25 shortname: 2.048_methylamine--acetaldehyde_1.25 geometry: NCIA_HB375x10:2.048_125 reference_value: -3.172 group: NH-O tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.048 methylamine ... acetaldehyde 1.50 curve: 2.048 curve_name: methylamine ... acetaldehyde curve_x: 1.50 shortname: 2.048_methylamine--acetaldehyde_1.50 geometry: NCIA_HB375x10:2.048_150 reference_value: -1.861 group: NH-O tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.048 methylamine ... acetaldehyde 2.00 curve: 2.048 curve_name: methylamine ... acetaldehyde curve_x: 2.00 shortname: 2.048_methylamine--acetaldehyde_2.00 geometry: NCIA_HB375x10:2.048_200 reference_value: -0.663 group: NH-O tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.049 methylamine ... acetamide 0.80 curve: 2.049 curve_name: methylamine ... acetamide curve_x: 0.80 shortname: 2.049_methylamine--acetamide_0.80 geometry: NCIA_HB375x10:2.049_080 reference_value: -1.652 group: NH-O tags: "1HB,s66dimer,cluster050,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.049 methylamine ... acetamide 0.85 curve: 2.049 curve_name: methylamine ... acetamide curve_x: 0.85 shortname: 2.049_methylamine--acetamide_0.85 geometry: NCIA_HB375x10:2.049_085 reference_value: -3.567 group: NH-O tags: "1HB,s66dimer,cluster050,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.049 methylamine ... acetamide 0.90 curve: 2.049 curve_name: methylamine ... acetamide curve_x: 0.90 shortname: 2.049_methylamine--acetamide_0.90 geometry: NCIA_HB375x10:2.049_090 reference_value: -4.635 group: NH-O tags: "1HB,s66dimer,cluster050,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.049 methylamine ... acetamide 0.95 curve: 2.049 curve_name: methylamine ... acetamide curve_x: 0.95 shortname: 2.049_methylamine--acetamide_0.95 geometry: NCIA_HB375x10:2.049_095 reference_value: -5.140 group: NH-O tags: "1HB,s66dimer,cluster050,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.049 methylamine ... acetamide 1.00 curve: 2.049 curve_name: methylamine ... acetamide curve_x: 1.00 shortname: 2.049_methylamine--acetamide_1.00 geometry: NCIA_HB375x10:2.049_100 reference_value: -5.275 group: NH-O tags: "1HB,s66dimer,cluster050,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.049 methylamine ... acetamide 1.05 curve: 2.049 curve_name: methylamine ... acetamide curve_x: 1.05 shortname: 2.049_methylamine--acetamide_1.05 geometry: NCIA_HB375x10:2.049_105 reference_value: -5.178 group: NH-O tags: "1HB,s66dimer,cluster050,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.049 methylamine ... acetamide 1.10 curve: 2.049 curve_name: methylamine ... acetamide curve_x: 1.10 shortname: 2.049_methylamine--acetamide_1.10 geometry: NCIA_HB375x10:2.049_110 reference_value: -4.939 group: NH-O tags: "1HB,s66dimer,cluster050,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.049 methylamine ... acetamide 1.25 curve: 2.049 curve_name: methylamine ... acetamide curve_x: 1.25 shortname: 2.049_methylamine--acetamide_1.25 geometry: NCIA_HB375x10:2.049_125 reference_value: -3.906 group: NH-O tags: "1HB,s66dimer,cluster050,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.049 methylamine ... acetamide 1.50 curve: 2.049 curve_name: methylamine ... acetamide curve_x: 1.50 shortname: 2.049_methylamine--acetamide_1.50 geometry: NCIA_HB375x10:2.049_150 reference_value: -2.352 group: NH-O tags: "1HB,s66dimer,cluster050,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.049 methylamine ... acetamide 2.00 curve: 2.049 curve_name: methylamine ... acetamide curve_x: 2.00 shortname: 2.049_methylamine--acetamide_2.00 geometry: NCIA_HB375x10:2.049_200 reference_value: -0.875 group: NH-O tags: "1HB,s66dimer,cluster050,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.050 methylamine ... acetic acid 0.80 curve: 2.050 curve_name: methylamine ... acetic acid curve_x: 0.80 shortname: 2.050_methylamine--aceticacid_0.80 geometry: NCIA_HB375x10:2.050_080 reference_value: -1.083 group: NH-O tags: "1HB,s66dimer,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.050 methylamine ... acetic acid 0.85 curve: 2.050 curve_name: methylamine ... acetic acid curve_x: 0.85 shortname: 2.050_methylamine--aceticacid_0.85 geometry: NCIA_HB375x10:2.050_085 reference_value: -2.946 group: NH-O tags: "1HB,s66dimer,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.050 methylamine ... acetic acid 0.90 curve: 2.050 curve_name: methylamine ... acetic acid curve_x: 0.90 shortname: 2.050_methylamine--aceticacid_0.90 geometry: NCIA_HB375x10:2.050_090 reference_value: -3.985 group: NH-O tags: "1HB,s66dimer,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.050 methylamine ... acetic acid 0.95 curve: 2.050 curve_name: methylamine ... acetic acid curve_x: 0.95 shortname: 2.050_methylamine--aceticacid_0.95 geometry: NCIA_HB375x10:2.050_095 reference_value: -4.477 group: NH-O tags: "1HB,s66dimer,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.050 methylamine ... acetic acid 1.00 curve: 2.050 curve_name: methylamine ... acetic acid curve_x: 1.00 shortname: 2.050_methylamine--aceticacid_1.00 geometry: NCIA_HB375x10:2.050_100 reference_value: -4.614 group: NH-O tags: "1HB,s66dimer,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.050 methylamine ... acetic acid 1.05 curve: 2.050 curve_name: methylamine ... acetic acid curve_x: 1.05 shortname: 2.050_methylamine--aceticacid_1.05 geometry: NCIA_HB375x10:2.050_105 reference_value: -4.528 group: NH-O tags: "1HB,s66dimer,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.050 methylamine ... acetic acid 1.10 curve: 2.050 curve_name: methylamine ... acetic acid curve_x: 1.10 shortname: 2.050_methylamine--aceticacid_1.10 geometry: NCIA_HB375x10:2.050_110 reference_value: -4.308 group: NH-O tags: "1HB,s66dimer,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.050 methylamine ... acetic acid 1.25 curve: 2.050 curve_name: methylamine ... acetic acid curve_x: 1.25 shortname: 2.050_methylamine--aceticacid_1.25 geometry: NCIA_HB375x10:2.050_125 reference_value: -3.357 group: NH-O tags: "1HB,s66dimer,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.050 methylamine ... acetic acid 1.50 curve: 2.050 curve_name: methylamine ... acetic acid curve_x: 1.50 shortname: 2.050_methylamine--aceticacid_1.50 geometry: NCIA_HB375x10:2.050_150 reference_value: -1.956 group: NH-O tags: "1HB,s66dimer,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.050 methylamine ... acetic acid 2.00 curve: 2.050 curve_name: methylamine ... acetic acid curve_x: 2.00 shortname: 2.050_methylamine--aceticacid_2.00 geometry: NCIA_HB375x10:2.050_200 reference_value: -0.684 group: NH-O tags: "1HB,s66dimer,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.051 methylamine ... acetone 0.80 curve: 2.051 curve_name: methylamine ... acetone curve_x: 0.80 shortname: 2.051_methylamine--acetone_0.80 geometry: NCIA_HB375x10:2.051_080 reference_value: -1.081 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.051 methylamine ... acetone 0.85 curve: 2.051 curve_name: methylamine ... acetone curve_x: 0.85 shortname: 2.051_methylamine--acetone_0.85 geometry: NCIA_HB375x10:2.051_085 reference_value: -2.897 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.051 methylamine ... acetone 0.90 curve: 2.051 curve_name: methylamine ... acetone curve_x: 0.90 shortname: 2.051_methylamine--acetone_0.90 geometry: NCIA_HB375x10:2.051_090 reference_value: -3.913 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.051 methylamine ... acetone 0.95 curve: 2.051 curve_name: methylamine ... acetone curve_x: 0.95 shortname: 2.051_methylamine--acetone_0.95 geometry: NCIA_HB375x10:2.051_095 reference_value: -4.398 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.051 methylamine ... acetone 1.00 curve: 2.051 curve_name: methylamine ... acetone curve_x: 1.00 shortname: 2.051_methylamine--acetone_1.00 geometry: NCIA_HB375x10:2.051_100 reference_value: -4.539 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.051 methylamine ... acetone 1.05 curve: 2.051 curve_name: methylamine ... acetone curve_x: 1.05 shortname: 2.051_methylamine--acetone_1.05 geometry: NCIA_HB375x10:2.051_105 reference_value: -4.462 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.051 methylamine ... acetone 1.10 curve: 2.051 curve_name: methylamine ... acetone curve_x: 1.10 shortname: 2.051_methylamine--acetone_1.10 geometry: NCIA_HB375x10:2.051_110 reference_value: -4.255 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.051 methylamine ... acetone 1.25 curve: 2.051 curve_name: methylamine ... acetone curve_x: 1.25 shortname: 2.051_methylamine--acetone_1.25 geometry: NCIA_HB375x10:2.051_125 reference_value: -3.342 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.051 methylamine ... acetone 1.50 curve: 2.051 curve_name: methylamine ... acetone curve_x: 1.50 shortname: 2.051_methylamine--acetone_1.50 geometry: NCIA_HB375x10:2.051_150 reference_value: -1.978 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.051 methylamine ... acetone 2.00 curve: 2.051 curve_name: methylamine ... acetone curve_x: 2.00 shortname: 2.051_methylamine--acetone_2.00 geometry: NCIA_HB375x10:2.051_200 reference_value: -0.715 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.052 methylamine ... dimethylcarbonate 0.80 curve: 2.052 curve_name: methylamine ... dimethylcarbonate curve_x: 0.80 shortname: 2.052_methylamine--dimethylcarbonate_0.80 geometry: NCIA_HB375x10:2.052_080 reference_value: -1.720 group: NH-O tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.052 methylamine ... dimethylcarbonate 0.85 curve: 2.052 curve_name: methylamine ... dimethylcarbonate curve_x: 0.85 shortname: 2.052_methylamine--dimethylcarbonate_0.85 geometry: NCIA_HB375x10:2.052_085 reference_value: -3.595 group: NH-O tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.052 methylamine ... dimethylcarbonate 0.90 curve: 2.052 curve_name: methylamine ... dimethylcarbonate curve_x: 0.90 shortname: 2.052_methylamine--dimethylcarbonate_0.90 geometry: NCIA_HB375x10:2.052_090 reference_value: -4.624 group: NH-O tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.052 methylamine ... dimethylcarbonate 0.95 curve: 2.052 curve_name: methylamine ... dimethylcarbonate curve_x: 0.95 shortname: 2.052_methylamine--dimethylcarbonate_0.95 geometry: NCIA_HB375x10:2.052_095 reference_value: -5.093 group: NH-O tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.052 methylamine ... dimethylcarbonate 1.00 curve: 2.052 curve_name: methylamine ... dimethylcarbonate curve_x: 1.00 shortname: 2.052_methylamine--dimethylcarbonate_1.00 geometry: NCIA_HB375x10:2.052_100 reference_value: -5.201 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.052 methylamine ... dimethylcarbonate 1.05 curve: 2.052 curve_name: methylamine ... dimethylcarbonate curve_x: 1.05 shortname: 2.052_methylamine--dimethylcarbonate_1.05 geometry: NCIA_HB375x10:2.052_105 reference_value: -5.081 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.052 methylamine ... dimethylcarbonate 1.10 curve: 2.052 curve_name: methylamine ... dimethylcarbonate curve_x: 1.10 shortname: 2.052_methylamine--dimethylcarbonate_1.10 geometry: NCIA_HB375x10:2.052_110 reference_value: -4.827 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.052 methylamine ... dimethylcarbonate 1.25 curve: 2.052 curve_name: methylamine ... dimethylcarbonate curve_x: 1.25 shortname: 2.052_methylamine--dimethylcarbonate_1.25 geometry: NCIA_HB375x10:2.052_125 reference_value: -3.774 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.052 methylamine ... dimethylcarbonate 1.50 curve: 2.052 curve_name: methylamine ... dimethylcarbonate curve_x: 1.50 shortname: 2.052_methylamine--dimethylcarbonate_1.50 geometry: NCIA_HB375x10:2.052_150 reference_value: -2.234 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.052 methylamine ... dimethylcarbonate 2.00 curve: 2.052 curve_name: methylamine ... dimethylcarbonate curve_x: 2.00 shortname: 2.052_methylamine--dimethylcarbonate_2.00 geometry: NCIA_HB375x10:2.052_200 reference_value: -0.807 group: NH-O tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.053 methylamine ... dimethylether 0.80 curve: 2.053 curve_name: methylamine ... dimethylether curve_x: 0.80 shortname: 2.053_methylamine--dimethylether_0.80 geometry: NCIA_HB375x10:2.053_080 reference_value: -0.492 group: NH-O tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.053 methylamine ... dimethylether 0.85 curve: 2.053 curve_name: methylamine ... dimethylether curve_x: 0.85 shortname: 2.053_methylamine--dimethylether_0.85 geometry: NCIA_HB375x10:2.053_085 reference_value: -2.218 group: NH-O tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.053 methylamine ... dimethylether 0.90 curve: 2.053 curve_name: methylamine ... dimethylether curve_x: 0.90 shortname: 2.053_methylamine--dimethylether_0.90 geometry: NCIA_HB375x10:2.053_090 reference_value: -3.148 group: NH-O tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.053 methylamine ... dimethylether 0.95 curve: 2.053 curve_name: methylamine ... dimethylether curve_x: 0.95 shortname: 2.053_methylamine--dimethylether_0.95 geometry: NCIA_HB375x10:2.053_095 reference_value: -3.561 group: NH-O tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.053 methylamine ... dimethylether 1.00 curve: 2.053 curve_name: methylamine ... dimethylether curve_x: 1.00 shortname: 2.053_methylamine--dimethylether_1.00 geometry: NCIA_HB375x10:2.053_100 reference_value: -3.652 group: NH-O tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.053 methylamine ... dimethylether 1.05 curve: 2.053 curve_name: methylamine ... dimethylether curve_x: 1.05 shortname: 2.053_methylamine--dimethylether_1.05 geometry: NCIA_HB375x10:2.053_105 reference_value: -3.548 group: NH-O tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.053 methylamine ... dimethylether 1.10 curve: 2.053 curve_name: methylamine ... dimethylether curve_x: 1.10 shortname: 2.053_methylamine--dimethylether_1.10 geometry: NCIA_HB375x10:2.053_110 reference_value: -3.333 group: NH-O tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.053 methylamine ... dimethylether 1.25 curve: 2.053 curve_name: methylamine ... dimethylether curve_x: 1.25 shortname: 2.053_methylamine--dimethylether_1.25 geometry: NCIA_HB375x10:2.053_125 reference_value: -2.495 group: NH-O tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.053 methylamine ... dimethylether 1.50 curve: 2.053 curve_name: methylamine ... dimethylether curve_x: 1.50 shortname: 2.053_methylamine--dimethylether_1.50 geometry: NCIA_HB375x10:2.053_150 reference_value: -1.377 group: NH-O tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.053 methylamine ... dimethylether 2.00 curve: 2.053 curve_name: methylamine ... dimethylether curve_x: 2.00 shortname: 2.053_methylamine--dimethylether_2.00 geometry: NCIA_HB375x10:2.053_200 reference_value: -0.455 group: NH-O tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.054 methylamine ... dimethylperoxide 0.80 curve: 2.054 curve_name: methylamine ... dimethylperoxide curve_x: 0.80 shortname: 2.054_methylamine--dimethylperoxide_0.80 geometry: NCIA_HB375x10:2.054_080 reference_value: -0.847 group: NH-O tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.054 methylamine ... dimethylperoxide 0.85 curve: 2.054 curve_name: methylamine ... dimethylperoxide curve_x: 0.85 shortname: 2.054_methylamine--dimethylperoxide_0.85 geometry: NCIA_HB375x10:2.054_085 reference_value: -2.641 group: NH-O tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.054 methylamine ... dimethylperoxide 0.90 curve: 2.054 curve_name: methylamine ... dimethylperoxide curve_x: 0.90 shortname: 2.054_methylamine--dimethylperoxide_0.90 geometry: NCIA_HB375x10:2.054_090 reference_value: -3.601 group: NH-O tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.054 methylamine ... dimethylperoxide 0.95 curve: 2.054 curve_name: methylamine ... dimethylperoxide curve_x: 0.95 shortname: 2.054_methylamine--dimethylperoxide_0.95 geometry: NCIA_HB375x10:2.054_095 reference_value: -4.020 group: NH-O tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.054 methylamine ... dimethylperoxide 1.00 curve: 2.054 curve_name: methylamine ... dimethylperoxide curve_x: 1.00 shortname: 2.054_methylamine--dimethylperoxide_1.00 geometry: NCIA_HB375x10:2.054_100 reference_value: -4.099 group: NH-O tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.054 methylamine ... dimethylperoxide 1.05 curve: 2.054 curve_name: methylamine ... dimethylperoxide curve_x: 1.05 shortname: 2.054_methylamine--dimethylperoxide_1.05 geometry: NCIA_HB375x10:2.054_105 reference_value: -3.972 group: NH-O tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.054 methylamine ... dimethylperoxide 1.10 curve: 2.054 curve_name: methylamine ... dimethylperoxide curve_x: 1.10 shortname: 2.054_methylamine--dimethylperoxide_1.10 geometry: NCIA_HB375x10:2.054_110 reference_value: -3.727 group: NH-O tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.054 methylamine ... dimethylperoxide 1.25 curve: 2.054 curve_name: methylamine ... dimethylperoxide curve_x: 1.25 shortname: 2.054_methylamine--dimethylperoxide_1.25 geometry: NCIA_HB375x10:2.054_125 reference_value: -2.780 group: NH-O tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.054 methylamine ... dimethylperoxide 1.50 curve: 2.054 curve_name: methylamine ... dimethylperoxide curve_x: 1.50 shortname: 2.054_methylamine--dimethylperoxide_1.50 geometry: NCIA_HB375x10:2.054_150 reference_value: -1.505 group: NH-O tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.054 methylamine ... dimethylperoxide 2.00 curve: 2.054 curve_name: methylamine ... dimethylperoxide curve_x: 2.00 shortname: 2.054_methylamine--dimethylperoxide_2.00 geometry: NCIA_HB375x10:2.054_200 reference_value: -0.452 group: NH-O tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.055 methylamine ... methylacetate 0.80 curve: 2.055 curve_name: methylamine ... methylacetate curve_x: 0.80 shortname: 2.055_methylamine--methylacetate_0.80 geometry: NCIA_HB375x10:2.055_080 reference_value: -1.377 group: NH-O tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.055 methylamine ... methylacetate 0.85 curve: 2.055 curve_name: methylamine ... methylacetate curve_x: 0.85 shortname: 2.055_methylamine--methylacetate_0.85 geometry: NCIA_HB375x10:2.055_085 reference_value: -3.196 group: NH-O tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.055 methylamine ... methylacetate 0.90 curve: 2.055 curve_name: methylamine ... methylacetate curve_x: 0.90 shortname: 2.055_methylamine--methylacetate_0.90 geometry: NCIA_HB375x10:2.055_090 reference_value: -4.193 group: NH-O tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.055 methylamine ... methylacetate 0.95 curve: 2.055 curve_name: methylamine ... methylacetate curve_x: 0.95 shortname: 2.055_methylamine--methylacetate_0.95 geometry: NCIA_HB375x10:2.055_095 reference_value: -4.648 group: NH-O tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.055 methylamine ... methylacetate 1.00 curve: 2.055 curve_name: methylamine ... methylacetate curve_x: 1.00 shortname: 2.055_methylamine--methylacetate_1.00 geometry: NCIA_HB375x10:2.055_100 reference_value: -4.753 group: NH-O tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.055 methylamine ... methylacetate 1.05 curve: 2.055 curve_name: methylamine ... methylacetate curve_x: 1.05 shortname: 2.055_methylamine--methylacetate_1.05 geometry: NCIA_HB375x10:2.055_105 reference_value: -4.640 group: NH-O tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.055 methylamine ... methylacetate 1.10 curve: 2.055 curve_name: methylamine ... methylacetate curve_x: 1.10 shortname: 2.055_methylamine--methylacetate_1.10 geometry: NCIA_HB375x10:2.055_110 reference_value: -4.397 group: NH-O tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.055 methylamine ... methylacetate 1.25 curve: 2.055 curve_name: methylamine ... methylacetate curve_x: 1.25 shortname: 2.055_methylamine--methylacetate_1.25 geometry: NCIA_HB375x10:2.055_125 reference_value: -3.401 group: NH-O tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.055 methylamine ... methylacetate 1.50 curve: 2.055 curve_name: methylamine ... methylacetate curve_x: 1.50 shortname: 2.055_methylamine--methylacetate_1.50 geometry: NCIA_HB375x10:2.055_150 reference_value: -1.963 group: NH-O tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.055 methylamine ... methylacetate 2.00 curve: 2.055 curve_name: methylamine ... methylacetate curve_x: 2.00 shortname: 2.055_methylamine--methylacetate_2.00 geometry: NCIA_HB375x10:2.055_200 reference_value: -0.664 group: NH-O tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.056 methylamine ... N-methylacetamide 0.80 curve: 2.056 curve_name: methylamine ... N-methylacetamide curve_x: 0.80 shortname: 2.056_methylamine--Nmethylacetamide_0.80 geometry: NCIA_HB375x10:2.056_080 reference_value: -1.894 group: NH-O tags: "1HB,s66dimer,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.056 methylamine ... N-methylacetamide 0.85 curve: 2.056 curve_name: methylamine ... N-methylacetamide curve_x: 0.85 shortname: 2.056_methylamine--Nmethylacetamide_0.85 geometry: NCIA_HB375x10:2.056_085 reference_value: -3.719 group: NH-O tags: "1HB,s66dimer,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.056 methylamine ... N-methylacetamide 0.90 curve: 2.056 curve_name: methylamine ... N-methylacetamide curve_x: 0.90 shortname: 2.056_methylamine--Nmethylacetamide_0.90 geometry: NCIA_HB375x10:2.056_090 reference_value: -4.751 group: NH-O tags: "1HB,s66dimer,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.056 methylamine ... N-methylacetamide 0.95 curve: 2.056 curve_name: methylamine ... N-methylacetamide curve_x: 0.95 shortname: 2.056_methylamine--Nmethylacetamide_0.95 geometry: NCIA_HB375x10:2.056_095 reference_value: -5.247 group: NH-O tags: "1HB,s66dimer,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.056 methylamine ... N-methylacetamide 1.00 curve: 2.056 curve_name: methylamine ... N-methylacetamide curve_x: 1.00 shortname: 2.056_methylamine--Nmethylacetamide_1.00 geometry: NCIA_HB375x10:2.056_100 reference_value: -5.393 group: NH-O tags: "1HB,s66dimer,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.056 methylamine ... N-methylacetamide 1.05 curve: 2.056 curve_name: methylamine ... N-methylacetamide curve_x: 1.05 shortname: 2.056_methylamine--Nmethylacetamide_1.05 geometry: NCIA_HB375x10:2.056_105 reference_value: -5.313 group: NH-O tags: "1HB,s66dimer,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.056 methylamine ... N-methylacetamide 1.10 curve: 2.056 curve_name: methylamine ... N-methylacetamide curve_x: 1.10 shortname: 2.056_methylamine--Nmethylacetamide_1.10 geometry: NCIA_HB375x10:2.056_110 reference_value: -5.094 group: NH-O tags: "1HB,s66dimer,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.056 methylamine ... N-methylacetamide 1.25 curve: 2.056 curve_name: methylamine ... N-methylacetamide curve_x: 1.25 shortname: 2.056_methylamine--Nmethylacetamide_1.25 geometry: NCIA_HB375x10:2.056_125 reference_value: -4.108 group: NH-O tags: "1HB,s66dimer,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.056 methylamine ... N-methylacetamide 1.50 curve: 2.056 curve_name: methylamine ... N-methylacetamide curve_x: 1.50 shortname: 2.056_methylamine--Nmethylacetamide_1.50 geometry: NCIA_HB375x10:2.056_150 reference_value: -2.560 group: NH-O tags: "1HB,s66dimer,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.056 methylamine ... N-methylacetamide 2.00 curve: 2.056 curve_name: methylamine ... N-methylacetamide curve_x: 2.00 shortname: 2.056_methylamine--Nmethylacetamide_2.00 geometry: NCIA_HB375x10:2.056_200 reference_value: -0.995 group: NH-O tags: "1HB,s66dimer,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.057 N-methylacetamide ... acetamide 0.80 curve: 2.057 curve_name: N-methylacetamide ... acetamide curve_x: 0.80 shortname: 2.057_Nmethylacetamide--acetamide_0.80 geometry: NCIA_HB375x10:2.057_080 reference_value: -3.883 group: NH-O tags: "1HB,s66dimer,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.057 N-methylacetamide ... acetamide 0.85 curve: 2.057 curve_name: N-methylacetamide ... acetamide curve_x: 0.85 shortname: 2.057_Nmethylacetamide--acetamide_0.85 geometry: NCIA_HB375x10:2.057_085 reference_value: -6.213 group: NH-O tags: "1HB,s66dimer,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.057 N-methylacetamide ... acetamide 0.90 curve: 2.057 curve_name: N-methylacetamide ... acetamide curve_x: 0.90 shortname: 2.057_Nmethylacetamide--acetamide_0.90 geometry: NCIA_HB375x10:2.057_090 reference_value: -7.544 group: NH-O tags: "1HB,s66dimer,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.057 N-methylacetamide ... acetamide 0.95 curve: 2.057 curve_name: N-methylacetamide ... acetamide curve_x: 0.95 shortname: 2.057_Nmethylacetamide--acetamide_0.95 geometry: NCIA_HB375x10:2.057_095 reference_value: -8.195 group: NH-O tags: "1HB,s66dimer,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.057 N-methylacetamide ... acetamide 1.00 curve: 2.057 curve_name: N-methylacetamide ... acetamide curve_x: 1.00 shortname: 2.057_Nmethylacetamide--acetamide_1.00 geometry: NCIA_HB375x10:2.057_100 reference_value: -8.390 group: NH-O tags: "1HB,s66dimer,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.057 N-methylacetamide ... acetamide 1.05 curve: 2.057 curve_name: N-methylacetamide ... acetamide curve_x: 1.05 shortname: 2.057_Nmethylacetamide--acetamide_1.05 geometry: NCIA_HB375x10:2.057_105 reference_value: -8.287 group: NH-O tags: "1HB,s66dimer,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.057 N-methylacetamide ... acetamide 1.10 curve: 2.057 curve_name: N-methylacetamide ... acetamide curve_x: 1.10 shortname: 2.057_Nmethylacetamide--acetamide_1.10 geometry: NCIA_HB375x10:2.057_110 reference_value: -7.995 group: NH-O tags: "1HB,s66dimer,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.057 N-methylacetamide ... acetamide 1.25 curve: 2.057 curve_name: N-methylacetamide ... acetamide curve_x: 1.25 shortname: 2.057_Nmethylacetamide--acetamide_1.25 geometry: NCIA_HB375x10:2.057_125 reference_value: -6.645 group: NH-O tags: "1HB,s66dimer,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.057 N-methylacetamide ... acetamide 1.50 curve: 2.057 curve_name: N-methylacetamide ... acetamide curve_x: 1.50 shortname: 2.057_Nmethylacetamide--acetamide_1.50 geometry: NCIA_HB375x10:2.057_150 reference_value: -4.437 group: NH-O tags: "1HB,s66dimer,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.057 N-methylacetamide ... acetamide 2.00 curve: 2.057 curve_name: N-methylacetamide ... acetamide curve_x: 2.00 shortname: 2.057_Nmethylacetamide--acetamide_2.00 geometry: NCIA_HB375x10:2.057_200 reference_value: -2.014 group: NH-O tags: "1HB,s66dimer,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.058 N-methylacetamide ... acetic acid 0.80 curve: 2.058 curve_name: N-methylacetamide ... acetic acid curve_x: 0.80 shortname: 2.058_Nmethylacetamide--aceticacid_0.80 geometry: NCIA_HB375x10:2.058_080 reference_value: -2.406 group: NH-O tags: "1HB,s66dimer,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.058 N-methylacetamide ... acetic acid 0.85 curve: 2.058 curve_name: N-methylacetamide ... acetic acid curve_x: 0.85 shortname: 2.058_Nmethylacetamide--aceticacid_0.85 geometry: NCIA_HB375x10:2.058_085 reference_value: -4.517 group: NH-O tags: "1HB,s66dimer,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.058 N-methylacetamide ... acetic acid 0.90 curve: 2.058 curve_name: N-methylacetamide ... acetic acid curve_x: 0.90 shortname: 2.058_Nmethylacetamide--aceticacid_0.90 geometry: NCIA_HB375x10:2.058_090 reference_value: -5.714 group: NH-O tags: "1HB,s66dimer,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.058 N-methylacetamide ... acetic acid 0.95 curve: 2.058 curve_name: N-methylacetamide ... acetic acid curve_x: 0.95 shortname: 2.058_Nmethylacetamide--aceticacid_0.95 geometry: NCIA_HB375x10:2.058_095 reference_value: -6.296 group: NH-O tags: "1HB,s66dimer,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.058 N-methylacetamide ... acetic acid 1.00 curve: 2.058 curve_name: N-methylacetamide ... acetic acid curve_x: 1.00 shortname: 2.058_Nmethylacetamide--aceticacid_1.00 geometry: NCIA_HB375x10:2.058_100 reference_value: -6.471 group: NH-O tags: "1HB,s66dimer,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.058 N-methylacetamide ... acetic acid 1.05 curve: 2.058 curve_name: N-methylacetamide ... acetic acid curve_x: 1.05 shortname: 2.058_Nmethylacetamide--aceticacid_1.05 geometry: NCIA_HB375x10:2.058_105 reference_value: -6.384 group: NH-O tags: "1HB,s66dimer,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.058 N-methylacetamide ... acetic acid 1.10 curve: 2.058 curve_name: N-methylacetamide ... acetic acid curve_x: 1.10 shortname: 2.058_Nmethylacetamide--aceticacid_1.10 geometry: NCIA_HB375x10:2.058_110 reference_value: -6.135 group: NH-O tags: "1HB,s66dimer,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.058 N-methylacetamide ... acetic acid 1.25 curve: 2.058 curve_name: N-methylacetamide ... acetic acid curve_x: 1.25 shortname: 2.058_Nmethylacetamide--aceticacid_1.25 geometry: NCIA_HB375x10:2.058_125 reference_value: -4.995 group: NH-O tags: "1HB,s66dimer,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.058 N-methylacetamide ... acetic acid 1.50 curve: 2.058 curve_name: N-methylacetamide ... acetic acid curve_x: 1.50 shortname: 2.058_Nmethylacetamide--aceticacid_1.50 geometry: NCIA_HB375x10:2.058_150 reference_value: -3.187 group: NH-O tags: "1HB,s66dimer,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.058 N-methylacetamide ... acetic acid 2.00 curve: 2.058 curve_name: N-methylacetamide ... acetic acid curve_x: 2.00 shortname: 2.058_Nmethylacetamide--aceticacid_2.00 geometry: NCIA_HB375x10:2.058_200 reference_value: -1.312 group: NH-O tags: "1HB,s66dimer,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.059 N-methylacetamide ... dimethylcarbonate 0.80 curve: 2.059 curve_name: N-methylacetamide ... dimethylcarbonate curve_x: 0.80 shortname: 2.059_Nmethylacetamide--dimethylcarbonate_0.80 geometry: NCIA_HB375x10:2.059_080 reference_value: -3.020 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.059 N-methylacetamide ... dimethylcarbonate 0.85 curve: 2.059 curve_name: N-methylacetamide ... dimethylcarbonate curve_x: 0.85 shortname: 2.059_Nmethylacetamide--dimethylcarbonate_0.85 geometry: NCIA_HB375x10:2.059_085 reference_value: -5.264 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.059 N-methylacetamide ... dimethylcarbonate 0.90 curve: 2.059 curve_name: N-methylacetamide ... dimethylcarbonate curve_x: 0.90 shortname: 2.059_Nmethylacetamide--dimethylcarbonate_0.90 geometry: NCIA_HB375x10:2.059_090 reference_value: -6.519 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.059 N-methylacetamide ... dimethylcarbonate 0.95 curve: 2.059 curve_name: N-methylacetamide ... dimethylcarbonate curve_x: 0.95 shortname: 2.059_Nmethylacetamide--dimethylcarbonate_0.95 geometry: NCIA_HB375x10:2.059_095 reference_value: -7.116 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.059 N-methylacetamide ... dimethylcarbonate 1.00 curve: 2.059 curve_name: N-methylacetamide ... dimethylcarbonate curve_x: 1.00 shortname: 2.059_Nmethylacetamide--dimethylcarbonate_1.00 geometry: NCIA_HB375x10:2.059_100 reference_value: -7.282 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.059 N-methylacetamide ... dimethylcarbonate 1.05 curve: 2.059 curve_name: N-methylacetamide ... dimethylcarbonate curve_x: 1.05 shortname: 2.059_Nmethylacetamide--dimethylcarbonate_1.05 geometry: NCIA_HB375x10:2.059_105 reference_value: -7.176 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.059 N-methylacetamide ... dimethylcarbonate 1.10 curve: 2.059 curve_name: N-methylacetamide ... dimethylcarbonate curve_x: 1.10 shortname: 2.059_Nmethylacetamide--dimethylcarbonate_1.10 geometry: NCIA_HB375x10:2.059_110 reference_value: -6.904 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.059 N-methylacetamide ... dimethylcarbonate 1.25 curve: 2.059 curve_name: N-methylacetamide ... dimethylcarbonate curve_x: 1.25 shortname: 2.059_Nmethylacetamide--dimethylcarbonate_1.25 geometry: NCIA_HB375x10:2.059_125 reference_value: -5.712 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.059 N-methylacetamide ... dimethylcarbonate 1.50 curve: 2.059 curve_name: N-methylacetamide ... dimethylcarbonate curve_x: 1.50 shortname: 2.059_Nmethylacetamide--dimethylcarbonate_1.50 geometry: NCIA_HB375x10:2.059_150 reference_value: -3.875 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.059 N-methylacetamide ... dimethylcarbonate 2.00 curve: 2.059 curve_name: N-methylacetamide ... dimethylcarbonate curve_x: 2.00 shortname: 2.059_Nmethylacetamide--dimethylcarbonate_2.00 geometry: NCIA_HB375x10:2.059_200 reference_value: -1.931 group: NH-O tags: "1HB,s66mono,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.060 N-methylacetamide ... dimethylether 0.80 curve: 2.060 curve_name: N-methylacetamide ... dimethylether curve_x: 0.80 shortname: 2.060_Nmethylacetamide--dimethylether_0.80 geometry: NCIA_HB375x10:2.060_080 reference_value: -2.665 group: NH-O tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.060 N-methylacetamide ... dimethylether 0.85 curve: 2.060 curve_name: N-methylacetamide ... dimethylether curve_x: 0.85 shortname: 2.060_Nmethylacetamide--dimethylether_0.85 geometry: NCIA_HB375x10:2.060_085 reference_value: -4.773 group: NH-O tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.060 N-methylacetamide ... dimethylether 0.90 curve: 2.060 curve_name: N-methylacetamide ... dimethylether curve_x: 0.90 shortname: 2.060_Nmethylacetamide--dimethylether_0.90 geometry: NCIA_HB375x10:2.060_090 reference_value: -5.954 group: NH-O tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.060 N-methylacetamide ... dimethylether 0.95 curve: 2.060 curve_name: N-methylacetamide ... dimethylether curve_x: 0.95 shortname: 2.060_Nmethylacetamide--dimethylether_0.95 geometry: NCIA_HB375x10:2.060_095 reference_value: -6.514 group: NH-O tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.060 N-methylacetamide ... dimethylether 1.00 curve: 2.060 curve_name: N-methylacetamide ... dimethylether curve_x: 1.00 shortname: 2.060_Nmethylacetamide--dimethylether_1.00 geometry: NCIA_HB375x10:2.060_100 reference_value: -6.663 group: NH-O tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.060 N-methylacetamide ... dimethylether 1.05 curve: 2.060 curve_name: N-methylacetamide ... dimethylether curve_x: 1.05 shortname: 2.060_Nmethylacetamide--dimethylether_1.05 geometry: NCIA_HB375x10:2.060_105 reference_value: -6.550 group: NH-O tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.060 N-methylacetamide ... dimethylether 1.10 curve: 2.060 curve_name: N-methylacetamide ... dimethylether curve_x: 1.10 shortname: 2.060_Nmethylacetamide--dimethylether_1.10 geometry: NCIA_HB375x10:2.060_110 reference_value: -6.278 group: NH-O tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.060 N-methylacetamide ... dimethylether 1.25 curve: 2.060 curve_name: N-methylacetamide ... dimethylether curve_x: 1.25 shortname: 2.060_Nmethylacetamide--dimethylether_1.25 geometry: NCIA_HB375x10:2.060_125 reference_value: -5.088 group: NH-O tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.060 N-methylacetamide ... dimethylether 1.50 curve: 2.060 curve_name: N-methylacetamide ... dimethylether curve_x: 1.50 shortname: 2.060_Nmethylacetamide--dimethylether_1.50 geometry: NCIA_HB375x10:2.060_150 reference_value: -3.254 group: NH-O tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.060 N-methylacetamide ... dimethylether 2.00 curve: 2.060 curve_name: N-methylacetamide ... dimethylether curve_x: 2.00 shortname: 2.060_Nmethylacetamide--dimethylether_2.00 geometry: NCIA_HB375x10:2.060_200 reference_value: -1.392 group: NH-O tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.061 N-methylacetamide ... dimethylperoxide 0.80 curve: 2.061 curve_name: N-methylacetamide ... dimethylperoxide curve_x: 0.80 shortname: 2.061_Nmethylacetamide--dimethylperoxide_0.80 geometry: NCIA_HB375x10:2.061_080 reference_value: -2.250 group: NH-O tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.061 N-methylacetamide ... dimethylperoxide 0.85 curve: 2.061 curve_name: N-methylacetamide ... dimethylperoxide curve_x: 0.85 shortname: 2.061_Nmethylacetamide--dimethylperoxide_0.85 geometry: NCIA_HB375x10:2.061_085 reference_value: -4.362 group: NH-O tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.061 N-methylacetamide ... dimethylperoxide 0.90 curve: 2.061 curve_name: N-methylacetamide ... dimethylperoxide curve_x: 0.90 shortname: 2.061_Nmethylacetamide--dimethylperoxide_0.90 geometry: NCIA_HB375x10:2.061_090 reference_value: -5.538 group: NH-O tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.061 N-methylacetamide ... dimethylperoxide 0.95 curve: 2.061 curve_name: N-methylacetamide ... dimethylperoxide curve_x: 0.95 shortname: 2.061_Nmethylacetamide--dimethylperoxide_0.95 geometry: NCIA_HB375x10:2.061_095 reference_value: -6.088 group: NH-O tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.061 N-methylacetamide ... dimethylperoxide 1.00 curve: 2.061 curve_name: N-methylacetamide ... dimethylperoxide curve_x: 1.00 shortname: 2.061_Nmethylacetamide--dimethylperoxide_1.00 geometry: NCIA_HB375x10:2.061_100 reference_value: -6.226 group: NH-O tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.061 N-methylacetamide ... dimethylperoxide 1.05 curve: 2.061 curve_name: N-methylacetamide ... dimethylperoxide curve_x: 1.05 shortname: 2.061_Nmethylacetamide--dimethylperoxide_1.05 geometry: NCIA_HB375x10:2.061_105 reference_value: -6.104 group: NH-O tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.061 N-methylacetamide ... dimethylperoxide 1.10 curve: 2.061 curve_name: N-methylacetamide ... dimethylperoxide curve_x: 1.10 shortname: 2.061_Nmethylacetamide--dimethylperoxide_1.10 geometry: NCIA_HB375x10:2.061_110 reference_value: -5.825 group: NH-O tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.061 N-methylacetamide ... dimethylperoxide 1.25 curve: 2.061 curve_name: N-methylacetamide ... dimethylperoxide curve_x: 1.25 shortname: 2.061_Nmethylacetamide--dimethylperoxide_1.25 geometry: NCIA_HB375x10:2.061_125 reference_value: -4.633 group: NH-O tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.061 N-methylacetamide ... dimethylperoxide 1.50 curve: 2.061 curve_name: N-methylacetamide ... dimethylperoxide curve_x: 1.50 shortname: 2.061_Nmethylacetamide--dimethylperoxide_1.50 geometry: NCIA_HB375x10:2.061_150 reference_value: -2.846 group: NH-O tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.061 N-methylacetamide ... dimethylperoxide 2.00 curve: 2.061 curve_name: N-methylacetamide ... dimethylperoxide curve_x: 2.00 shortname: 2.061_Nmethylacetamide--dimethylperoxide_2.00 geometry: NCIA_HB375x10:2.061_200 reference_value: -1.109 group: NH-O tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.062 N-methylacetamide ... methanol 0.80 curve: 2.062 curve_name: N-methylacetamide ... methanol curve_x: 0.80 shortname: 2.062_Nmethylacetamide--methanol_0.80 geometry: NCIA_HB375x10:2.062_080 reference_value: -2.426 group: NH-O tags: "1HB,s66dimer,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.062 N-methylacetamide ... methanol 0.85 curve: 2.062 curve_name: N-methylacetamide ... methanol curve_x: 0.85 shortname: 2.062_Nmethylacetamide--methanol_0.85 geometry: NCIA_HB375x10:2.062_085 reference_value: -4.459 group: NH-O tags: "1HB,s66dimer,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.062 N-methylacetamide ... methanol 0.90 curve: 2.062 curve_name: N-methylacetamide ... methanol curve_x: 0.90 shortname: 2.062_Nmethylacetamide--methanol_0.90 geometry: NCIA_HB375x10:2.062_090 reference_value: -5.591 group: NH-O tags: "1HB,s66dimer,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.062 N-methylacetamide ... methanol 0.95 curve: 2.062 curve_name: N-methylacetamide ... methanol curve_x: 0.95 shortname: 2.062_Nmethylacetamide--methanol_0.95 geometry: NCIA_HB375x10:2.062_095 reference_value: -6.123 group: NH-O tags: "1HB,s66dimer,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.062 N-methylacetamide ... methanol 1.00 curve: 2.062 curve_name: N-methylacetamide ... methanol curve_x: 1.00 shortname: 2.062_Nmethylacetamide--methanol_1.00 geometry: NCIA_HB375x10:2.062_100 reference_value: -6.262 group: NH-O tags: "1HB,s66dimer,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.062 N-methylacetamide ... methanol 1.05 curve: 2.062 curve_name: N-methylacetamide ... methanol curve_x: 1.05 shortname: 2.062_Nmethylacetamide--methanol_1.05 geometry: NCIA_HB375x10:2.062_105 reference_value: -6.153 group: NH-O tags: "1HB,s66dimer,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.062 N-methylacetamide ... methanol 1.10 curve: 2.062 curve_name: N-methylacetamide ... methanol curve_x: 1.10 shortname: 2.062_Nmethylacetamide--methanol_1.10 geometry: NCIA_HB375x10:2.062_110 reference_value: -5.893 group: NH-O tags: "1HB,s66dimer,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.062 N-methylacetamide ... methanol 1.25 curve: 2.062 curve_name: N-methylacetamide ... methanol curve_x: 1.25 shortname: 2.062_Nmethylacetamide--methanol_1.25 geometry: NCIA_HB375x10:2.062_125 reference_value: -4.774 group: NH-O tags: "1HB,s66dimer,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.062 N-methylacetamide ... methanol 1.50 curve: 2.062 curve_name: N-methylacetamide ... methanol curve_x: 1.50 shortname: 2.062_Nmethylacetamide--methanol_1.50 geometry: NCIA_HB375x10:2.062_150 reference_value: -3.073 group: NH-O tags: "1HB,s66dimer,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.062 N-methylacetamide ... methanol 2.00 curve: 2.062 curve_name: N-methylacetamide ... methanol curve_x: 2.00 shortname: 2.062_Nmethylacetamide--methanol_2.00 geometry: NCIA_HB375x10:2.062_200 reference_value: -1.357 group: NH-O tags: "1HB,s66dimer,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.063 N-methylacetamide ... N-methylacetamide 0.80 curve: 2.063 curve_name: N-methylacetamide ... N-methylacetamide curve_x: 0.80 shortname: 2.063_Nmethylacetamide--Nmethylacetamide_0.80 geometry: NCIA_HB375x10:2.063_080 reference_value: -4.212 group: NH-O tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.063 N-methylacetamide ... N-methylacetamide 0.85 curve: 2.063 curve_name: N-methylacetamide ... N-methylacetamide curve_x: 0.85 shortname: 2.063_Nmethylacetamide--Nmethylacetamide_0.85 geometry: NCIA_HB375x10:2.063_085 reference_value: -6.582 group: NH-O tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.063 N-methylacetamide ... N-methylacetamide 0.90 curve: 2.063 curve_name: N-methylacetamide ... N-methylacetamide curve_x: 0.90 shortname: 2.063_Nmethylacetamide--Nmethylacetamide_0.90 geometry: NCIA_HB375x10:2.063_090 reference_value: -7.938 group: NH-O tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.063 N-methylacetamide ... N-methylacetamide 0.95 curve: 2.063 curve_name: N-methylacetamide ... N-methylacetamide curve_x: 0.95 shortname: 2.063_Nmethylacetamide--Nmethylacetamide_0.95 geometry: NCIA_HB375x10:2.063_095 reference_value: -8.602 group: NH-O tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.063 N-methylacetamide ... N-methylacetamide 1.00 curve: 2.063 curve_name: N-methylacetamide ... N-methylacetamide curve_x: 1.00 shortname: 2.063_Nmethylacetamide--Nmethylacetamide_1.00 geometry: NCIA_HB375x10:2.063_100 reference_value: -8.801 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.063 N-methylacetamide ... N-methylacetamide 1.05 curve: 2.063 curve_name: N-methylacetamide ... N-methylacetamide curve_x: 1.05 shortname: 2.063_Nmethylacetamide--Nmethylacetamide_1.05 geometry: NCIA_HB375x10:2.063_105 reference_value: -8.694 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.063 N-methylacetamide ... N-methylacetamide 1.10 curve: 2.063 curve_name: N-methylacetamide ... N-methylacetamide curve_x: 1.10 shortname: 2.063_Nmethylacetamide--Nmethylacetamide_1.10 geometry: NCIA_HB375x10:2.063_110 reference_value: -8.393 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.063 N-methylacetamide ... N-methylacetamide 1.25 curve: 2.063 curve_name: N-methylacetamide ... N-methylacetamide curve_x: 1.25 shortname: 2.063_Nmethylacetamide--Nmethylacetamide_1.25 geometry: NCIA_HB375x10:2.063_125 reference_value: -7.000 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.063 N-methylacetamide ... N-methylacetamide 1.50 curve: 2.063 curve_name: N-methylacetamide ... N-methylacetamide curve_x: 1.50 shortname: 2.063_Nmethylacetamide--Nmethylacetamide_1.50 geometry: NCIA_HB375x10:2.063_150 reference_value: -4.706 group: NH-O tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.063 N-methylacetamide ... N-methylacetamide 2.00 curve: 2.063 curve_name: N-methylacetamide ... N-methylacetamide curve_x: 2.00 shortname: 2.063_Nmethylacetamide--Nmethylacetamide_2.00 geometry: NCIA_HB375x10:2.063_200 reference_value: -2.164 group: NH-O tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.064 N-methylacetamide ... phenol 0.80 curve: 2.064 curve_name: N-methylacetamide ... phenol curve_x: 0.80 shortname: 2.064_Nmethylacetamide--phenol_0.80 geometry: NCIA_HB375x10:2.064_080 reference_value: -2.074 group: NH-O tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.064 N-methylacetamide ... phenol 0.85 curve: 2.064 curve_name: N-methylacetamide ... phenol curve_x: 0.85 shortname: 2.064_Nmethylacetamide--phenol_0.85 geometry: NCIA_HB375x10:2.064_085 reference_value: -4.136 group: NH-O tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.064 N-methylacetamide ... phenol 0.90 curve: 2.064 curve_name: N-methylacetamide ... phenol curve_x: 0.90 shortname: 2.064_Nmethylacetamide--phenol_0.90 geometry: NCIA_HB375x10:2.064_090 reference_value: -5.270 group: NH-O tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.064 N-methylacetamide ... phenol 0.95 curve: 2.064 curve_name: N-methylacetamide ... phenol curve_x: 0.95 shortname: 2.064_Nmethylacetamide--phenol_0.95 geometry: NCIA_HB375x10:2.064_095 reference_value: -5.787 group: NH-O tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.064 N-methylacetamide ... phenol 1.00 curve: 2.064 curve_name: N-methylacetamide ... phenol curve_x: 1.00 shortname: 2.064_Nmethylacetamide--phenol_1.00 geometry: NCIA_HB375x10:2.064_100 reference_value: -5.906 group: NH-O tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.064 N-methylacetamide ... phenol 1.05 curve: 2.064 curve_name: N-methylacetamide ... phenol curve_x: 1.05 shortname: 2.064_Nmethylacetamide--phenol_1.05 geometry: NCIA_HB375x10:2.064_105 reference_value: -5.776 group: NH-O tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.064 N-methylacetamide ... phenol 1.10 curve: 2.064 curve_name: N-methylacetamide ... phenol curve_x: 1.10 shortname: 2.064_Nmethylacetamide--phenol_1.10 geometry: NCIA_HB375x10:2.064_110 reference_value: -5.497 group: NH-O tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.064 N-methylacetamide ... phenol 1.25 curve: 2.064 curve_name: N-methylacetamide ... phenol curve_x: 1.25 shortname: 2.064_Nmethylacetamide--phenol_1.25 geometry: NCIA_HB375x10:2.064_125 reference_value: -4.347 group: NH-O tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.064 N-methylacetamide ... phenol 1.50 curve: 2.064 curve_name: N-methylacetamide ... phenol curve_x: 1.50 shortname: 2.064_Nmethylacetamide--phenol_1.50 geometry: NCIA_HB375x10:2.064_150 reference_value: -2.664 group: NH-O tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.064 N-methylacetamide ... phenol 2.00 curve: 2.064 curve_name: N-methylacetamide ... phenol curve_x: 2.00 shortname: 2.064_Nmethylacetamide--phenol_2.00 geometry: NCIA_HB375x10:2.064_200 reference_value: -1.055 group: NH-O tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.065 N-methylacetamide ... water 0.80 curve: 2.065 curve_name: N-methylacetamide ... water curve_x: 0.80 shortname: 2.065_Nmethylacetamide--water_0.80 geometry: NCIA_HB375x10:2.065_080 reference_value: -1.783 group: NH-O tags: "1HB,s66dimer,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.065 N-methylacetamide ... water 0.85 curve: 2.065 curve_name: N-methylacetamide ... water curve_x: 0.85 shortname: 2.065_Nmethylacetamide--water_0.85 geometry: NCIA_HB375x10:2.065_085 reference_value: -3.630 group: NH-O tags: "1HB,s66dimer,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.065 N-methylacetamide ... water 0.90 curve: 2.065 curve_name: N-methylacetamide ... water curve_x: 0.90 shortname: 2.065_Nmethylacetamide--water_0.90 geometry: NCIA_HB375x10:2.065_090 reference_value: -4.659 group: NH-O tags: "1HB,s66dimer,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.065 N-methylacetamide ... water 0.95 curve: 2.065 curve_name: N-methylacetamide ... water curve_x: 0.95 shortname: 2.065_Nmethylacetamide--water_0.95 geometry: NCIA_HB375x10:2.065_095 reference_value: -5.146 group: NH-O tags: "1HB,s66dimer,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.065 N-methylacetamide ... water 1.00 curve: 2.065 curve_name: N-methylacetamide ... water curve_x: 1.00 shortname: 2.065_Nmethylacetamide--water_1.00 geometry: NCIA_HB375x10:2.065_100 reference_value: -5.282 group: NH-O tags: "1HB,s66dimer,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.065 N-methylacetamide ... water 1.05 curve: 2.065 curve_name: N-methylacetamide ... water curve_x: 1.05 shortname: 2.065_Nmethylacetamide--water_1.05 geometry: NCIA_HB375x10:2.065_105 reference_value: -5.199 group: NH-O tags: "1HB,s66dimer,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.065 N-methylacetamide ... water 1.10 curve: 2.065 curve_name: N-methylacetamide ... water curve_x: 1.10 shortname: 2.065_Nmethylacetamide--water_1.10 geometry: NCIA_HB375x10:2.065_110 reference_value: -4.983 group: NH-O tags: "1HB,s66dimer,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.065 N-methylacetamide ... water 1.25 curve: 2.065 curve_name: N-methylacetamide ... water curve_x: 1.25 shortname: 2.065_Nmethylacetamide--water_1.25 geometry: NCIA_HB375x10:2.065_125 reference_value: -4.048 group: NH-O tags: "1HB,s66dimer,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.065 N-methylacetamide ... water 1.50 curve: 2.065 curve_name: N-methylacetamide ... water curve_x: 1.50 shortname: 2.065_Nmethylacetamide--water_1.50 geometry: NCIA_HB375x10:2.065_150 reference_value: -2.641 group: NH-O tags: "1HB,s66dimer,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.065 N-methylacetamide ... water 2.00 curve: 2.065 curve_name: N-methylacetamide ... water curve_x: 2.00 shortname: 2.065_Nmethylacetamide--water_2.00 geometry: NCIA_HB375x10:2.065_200 reference_value: -1.225 group: NH-O tags: "1HB,s66dimer,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.001 acetic acid ... acetonitrile 0.80 curve: 3.001 curve_name: acetic acid ... acetonitrile curve_x: 0.80 shortname: 3.001_aceticacid--acetonitrile_0.80 geometry: NCIA_HB375x10:3.001_080 reference_value: -3.604 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.001 acetic acid ... acetonitrile 0.85 curve: 3.001 curve_name: acetic acid ... acetonitrile curve_x: 0.85 shortname: 3.001_aceticacid--acetonitrile_0.85 geometry: NCIA_HB375x10:3.001_085 reference_value: -6.449 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.001 acetic acid ... acetonitrile 0.90 curve: 3.001 curve_name: acetic acid ... acetonitrile curve_x: 0.90 shortname: 3.001_aceticacid--acetonitrile_0.90 geometry: NCIA_HB375x10:3.001_090 reference_value: -8.057 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.001 acetic acid ... acetonitrile 0.95 curve: 3.001 curve_name: acetic acid ... acetonitrile curve_x: 0.95 shortname: 3.001_aceticacid--acetonitrile_0.95 geometry: NCIA_HB375x10:3.001_095 reference_value: -8.831 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.001 acetic acid ... acetonitrile 1.00 curve: 3.001 curve_name: acetic acid ... acetonitrile curve_x: 1.00 shortname: 3.001_aceticacid--acetonitrile_1.00 geometry: NCIA_HB375x10:3.001_100 reference_value: -9.052 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.001 acetic acid ... acetonitrile 1.05 curve: 3.001 curve_name: acetic acid ... acetonitrile curve_x: 1.05 shortname: 3.001_aceticacid--acetonitrile_1.05 geometry: NCIA_HB375x10:3.001_105 reference_value: -8.916 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.001 acetic acid ... acetonitrile 1.10 curve: 3.001 curve_name: acetic acid ... acetonitrile curve_x: 1.10 shortname: 3.001_aceticacid--acetonitrile_1.10 geometry: NCIA_HB375x10:3.001_110 reference_value: -8.561 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.001 acetic acid ... acetonitrile 1.25 curve: 3.001 curve_name: acetic acid ... acetonitrile curve_x: 1.25 shortname: 3.001_aceticacid--acetonitrile_1.25 geometry: NCIA_HB375x10:3.001_125 reference_value: -6.968 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.001 acetic acid ... acetonitrile 1.50 curve: 3.001 curve_name: acetic acid ... acetonitrile curve_x: 1.50 shortname: 3.001_aceticacid--acetonitrile_1.50 geometry: NCIA_HB375x10:3.001_150 reference_value: -4.473 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.001 acetic acid ... acetonitrile 2.00 curve: 3.001 curve_name: acetic acid ... acetonitrile curve_x: 2.00 shortname: 3.001_aceticacid--acetonitrile_2.00 geometry: NCIA_HB375x10:3.001_200 reference_value: -1.900 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.002 acetic acid ... ammonia 0.80 curve: 3.002 curve_name: acetic acid ... ammonia curve_x: 0.80 shortname: 3.002_aceticacid--ammonia_0.80 geometry: NCIA_HB375x10:3.002_080 reference_value: -6.095 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.002 acetic acid ... ammonia 0.85 curve: 3.002 curve_name: acetic acid ... ammonia curve_x: 0.85 shortname: 3.002_aceticacid--ammonia_0.85 geometry: NCIA_HB375x10:3.002_085 reference_value: -9.207 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.002 acetic acid ... ammonia 0.90 curve: 3.002 curve_name: acetic acid ... ammonia curve_x: 0.90 shortname: 3.002_aceticacid--ammonia_0.90 geometry: NCIA_HB375x10:3.002_090 reference_value: -10.994 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.002 acetic acid ... ammonia 0.95 curve: 3.002 curve_name: acetic acid ... ammonia curve_x: 0.95 shortname: 3.002_aceticacid--ammonia_0.95 geometry: NCIA_HB375x10:3.002_095 reference_value: -11.863 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.002 acetic acid ... ammonia 1.00 curve: 3.002 curve_name: acetic acid ... ammonia curve_x: 1.00 shortname: 3.002_aceticacid--ammonia_1.00 geometry: NCIA_HB375x10:3.002_100 reference_value: -12.106 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.002 acetic acid ... ammonia 1.05 curve: 3.002 curve_name: acetic acid ... ammonia curve_x: 1.05 shortname: 3.002_aceticacid--ammonia_1.05 geometry: NCIA_HB375x10:3.002_105 reference_value: -11.929 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.002 acetic acid ... ammonia 1.10 curve: 3.002 curve_name: acetic acid ... ammonia curve_x: 1.10 shortname: 3.002_aceticacid--ammonia_1.10 geometry: NCIA_HB375x10:3.002_110 reference_value: -11.482 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.002 acetic acid ... ammonia 1.25 curve: 3.002 curve_name: acetic acid ... ammonia curve_x: 1.25 shortname: 3.002_aceticacid--ammonia_1.25 geometry: NCIA_HB375x10:3.002_125 reference_value: -9.417 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.002 acetic acid ... ammonia 1.50 curve: 3.002 curve_name: acetic acid ... ammonia curve_x: 1.50 shortname: 3.002_aceticacid--ammonia_1.50 geometry: NCIA_HB375x10:3.002_150 reference_value: -5.968 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.002 acetic acid ... ammonia 2.00 curve: 3.002 curve_name: acetic acid ... ammonia curve_x: 2.00 shortname: 3.002_aceticacid--ammonia_2.00 geometry: NCIA_HB375x10:3.002_200 reference_value: -2.219 group: OH-N tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.003 acetic acid ... aniline 0.80 curve: 3.003 curve_name: acetic acid ... aniline curve_x: 0.80 shortname: 3.003_aceticacid--aniline_0.80 geometry: NCIA_HB375x10:3.003_080 reference_value: -5.896 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.003 acetic acid ... aniline 0.85 curve: 3.003 curve_name: acetic acid ... aniline curve_x: 0.85 shortname: 3.003_aceticacid--aniline_0.85 geometry: NCIA_HB375x10:3.003_085 reference_value: -8.814 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.003 acetic acid ... aniline 0.90 curve: 3.003 curve_name: acetic acid ... aniline curve_x: 0.90 shortname: 3.003_aceticacid--aniline_0.90 geometry: NCIA_HB375x10:3.003_090 reference_value: -10.484 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.003 acetic acid ... aniline 0.95 curve: 3.003 curve_name: acetic acid ... aniline curve_x: 0.95 shortname: 3.003_aceticacid--aniline_0.95 geometry: NCIA_HB375x10:3.003_095 reference_value: -11.294 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.003 acetic acid ... aniline 1.00 curve: 3.003 curve_name: acetic acid ... aniline curve_x: 1.00 shortname: 3.003_aceticacid--aniline_1.00 geometry: NCIA_HB375x10:3.003_100 reference_value: -11.516 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.003 acetic acid ... aniline 1.05 curve: 3.003 curve_name: acetic acid ... aniline curve_x: 1.05 shortname: 3.003_aceticacid--aniline_1.05 geometry: NCIA_HB375x10:3.003_105 reference_value: -11.344 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.003 acetic acid ... aniline 1.10 curve: 3.003 curve_name: acetic acid ... aniline curve_x: 1.10 shortname: 3.003_aceticacid--aniline_1.10 geometry: NCIA_HB375x10:3.003_110 reference_value: -10.920 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.003 acetic acid ... aniline 1.25 curve: 3.003 curve_name: acetic acid ... aniline curve_x: 1.25 shortname: 3.003_aceticacid--aniline_1.25 geometry: NCIA_HB375x10:3.003_125 reference_value: -8.973 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.003 acetic acid ... aniline 1.50 curve: 3.003 curve_name: acetic acid ... aniline curve_x: 1.50 shortname: 3.003_aceticacid--aniline_1.50 geometry: NCIA_HB375x10:3.003_150 reference_value: -5.740 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.003 acetic acid ... aniline 2.00 curve: 3.003 curve_name: acetic acid ... aniline curve_x: 2.00 shortname: 3.003_aceticacid--aniline_2.00 geometry: NCIA_HB375x10:3.003_200 reference_value: -2.220 group: OH-N tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.004 acetic acid ... dimethylamine 0.80 curve: 3.004 curve_name: acetic acid ... dimethylamine curve_x: 0.80 shortname: 3.004_aceticacid--dimethylamine_0.80 geometry: NCIA_HB375x10:3.004_080 reference_value: -8.000 group: OH-N tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.004 acetic acid ... dimethylamine 0.85 curve: 3.004 curve_name: acetic acid ... dimethylamine curve_x: 0.85 shortname: 3.004_aceticacid--dimethylamine_0.85 geometry: NCIA_HB375x10:3.004_085 reference_value: -11.410 group: OH-N tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.004 acetic acid ... dimethylamine 0.90 curve: 3.004 curve_name: acetic acid ... dimethylamine curve_x: 0.90 shortname: 3.004_aceticacid--dimethylamine_0.90 geometry: NCIA_HB375x10:3.004_090 reference_value: -13.367 group: OH-N tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.004 acetic acid ... dimethylamine 0.95 curve: 3.004 curve_name: acetic acid ... dimethylamine curve_x: 0.95 shortname: 3.004_aceticacid--dimethylamine_0.95 geometry: NCIA_HB375x10:3.004_095 reference_value: -14.316 group: OH-N tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.004 acetic acid ... dimethylamine 1.00 curve: 3.004 curve_name: acetic acid ... dimethylamine curve_x: 1.00 shortname: 3.004_aceticacid--dimethylamine_1.00 geometry: NCIA_HB375x10:3.004_100 reference_value: -14.573 group: OH-N tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.004 acetic acid ... dimethylamine 1.05 curve: 3.004 curve_name: acetic acid ... dimethylamine curve_x: 1.05 shortname: 3.004_aceticacid--dimethylamine_1.05 geometry: NCIA_HB375x10:3.004_105 reference_value: -14.361 group: OH-N tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.004 acetic acid ... dimethylamine 1.10 curve: 3.004 curve_name: acetic acid ... dimethylamine curve_x: 1.10 shortname: 3.004_aceticacid--dimethylamine_1.10 geometry: NCIA_HB375x10:3.004_110 reference_value: -13.841 group: OH-N tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.004 acetic acid ... dimethylamine 1.25 curve: 3.004 curve_name: acetic acid ... dimethylamine curve_x: 1.25 shortname: 3.004_aceticacid--dimethylamine_1.25 geometry: NCIA_HB375x10:3.004_125 reference_value: -11.436 group: OH-N tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.004 acetic acid ... dimethylamine 1.50 curve: 3.004 curve_name: acetic acid ... dimethylamine curve_x: 1.50 shortname: 3.004_aceticacid--dimethylamine_1.50 geometry: NCIA_HB375x10:3.004_150 reference_value: -7.343 group: OH-N tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.004 acetic acid ... dimethylamine 2.00 curve: 3.004 curve_name: acetic acid ... dimethylamine curve_x: 2.00 shortname: 3.004_aceticacid--dimethylamine_2.00 geometry: NCIA_HB375x10:3.004_200 reference_value: -2.758 group: OH-N tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.005 acetic acid ... dimethyldiazene 0.80 curve: 3.005 curve_name: acetic acid ... dimethyldiazene curve_x: 0.80 shortname: 3.005_aceticacid--dimethyldiazene_0.80 geometry: NCIA_HB375x10:3.005_080 reference_value: -4.228 group: OH-N tags: "1HB,s66mono,cluster020,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.005 acetic acid ... dimethyldiazene 0.85 curve: 3.005 curve_name: acetic acid ... dimethyldiazene curve_x: 0.85 shortname: 3.005_aceticacid--dimethyldiazene_0.85 geometry: NCIA_HB375x10:3.005_085 reference_value: -7.274 group: OH-N tags: "1HB,s66mono,cluster020,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.005 acetic acid ... dimethyldiazene 0.90 curve: 3.005 curve_name: acetic acid ... dimethyldiazene curve_x: 0.90 shortname: 3.005_aceticacid--dimethyldiazene_0.90 geometry: NCIA_HB375x10:3.005_090 reference_value: -9.026 group: OH-N tags: "1HB,s66mono,cluster020,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.005 acetic acid ... dimethyldiazene 0.95 curve: 3.005 curve_name: acetic acid ... dimethyldiazene curve_x: 0.95 shortname: 3.005_aceticacid--dimethyldiazene_0.95 geometry: NCIA_HB375x10:3.005_095 reference_value: -9.889 group: OH-N tags: "1HB,s66mono,cluster020,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.005 acetic acid ... dimethyldiazene 1.00 curve: 3.005 curve_name: acetic acid ... dimethyldiazene curve_x: 1.00 shortname: 3.005_aceticacid--dimethyldiazene_1.00 geometry: NCIA_HB375x10:3.005_100 reference_value: -10.151 group: OH-N tags: "1HB,s66mono,cluster020,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.005 acetic acid ... dimethyldiazene 1.05 curve: 3.005 curve_name: acetic acid ... dimethyldiazene curve_x: 1.05 shortname: 3.005_aceticacid--dimethyldiazene_1.05 geometry: NCIA_HB375x10:3.005_105 reference_value: -10.015 group: OH-N tags: "1HB,s66mono,cluster020,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.005 acetic acid ... dimethyldiazene 1.10 curve: 3.005 curve_name: acetic acid ... dimethyldiazene curve_x: 1.10 shortname: 3.005_aceticacid--dimethyldiazene_1.10 geometry: NCIA_HB375x10:3.005_110 reference_value: -9.626 group: OH-N tags: "1HB,s66mono,cluster020,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.005 acetic acid ... dimethyldiazene 1.25 curve: 3.005 curve_name: acetic acid ... dimethyldiazene curve_x: 1.25 shortname: 3.005_aceticacid--dimethyldiazene_1.25 geometry: NCIA_HB375x10:3.005_125 reference_value: -7.803 group: OH-N tags: "1HB,s66mono,cluster020,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.005 acetic acid ... dimethyldiazene 1.50 curve: 3.005 curve_name: acetic acid ... dimethyldiazene curve_x: 1.50 shortname: 3.005_aceticacid--dimethyldiazene_1.50 geometry: NCIA_HB375x10:3.005_150 reference_value: -4.813 group: OH-N tags: "1HB,s66mono,cluster020,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.005 acetic acid ... dimethyldiazene 2.00 curve: 3.005 curve_name: acetic acid ... dimethyldiazene curve_x: 2.00 shortname: 3.005_aceticacid--dimethyldiazene_2.00 geometry: NCIA_HB375x10:3.005_200 reference_value: -1.690 group: OH-N tags: "1HB,s66mono,cluster020,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.006 acetic acid ... methylamine 0.80 curve: 3.006 curve_name: acetic acid ... methylamine curve_x: 0.80 shortname: 3.006_aceticacid--methylamine_0.80 geometry: NCIA_HB375x10:3.006_080 reference_value: -7.381 group: OH-N tags: "1HB,s66dimer,cluster050,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.006 acetic acid ... methylamine 0.85 curve: 3.006 curve_name: acetic acid ... methylamine curve_x: 0.85 shortname: 3.006_aceticacid--methylamine_0.85 geometry: NCIA_HB375x10:3.006_085 reference_value: -10.678 group: OH-N tags: "1HB,s66dimer,cluster050,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.006 acetic acid ... methylamine 0.90 curve: 3.006 curve_name: acetic acid ... methylamine curve_x: 0.90 shortname: 3.006_aceticacid--methylamine_0.90 geometry: NCIA_HB375x10:3.006_090 reference_value: -12.561 group: OH-N tags: "1HB,s66dimer,cluster050,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.006 acetic acid ... methylamine 0.95 curve: 3.006 curve_name: acetic acid ... methylamine curve_x: 0.95 shortname: 3.006_aceticacid--methylamine_0.95 geometry: NCIA_HB375x10:3.006_095 reference_value: -13.470 group: OH-N tags: "1HB,s66dimer,cluster050,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.006 acetic acid ... methylamine 1.00 curve: 3.006 curve_name: acetic acid ... methylamine curve_x: 1.00 shortname: 3.006_aceticacid--methylamine_1.00 geometry: NCIA_HB375x10:3.006_100 reference_value: -13.707 group: OH-N tags: "1HB,s66dimer,cluster050,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.006 acetic acid ... methylamine 1.05 curve: 3.006 curve_name: acetic acid ... methylamine curve_x: 1.05 shortname: 3.006_aceticacid--methylamine_1.05 geometry: NCIA_HB375x10:3.006_105 reference_value: -13.496 group: OH-N tags: "1HB,s66dimer,cluster050,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.006 acetic acid ... methylamine 1.10 curve: 3.006 curve_name: acetic acid ... methylamine curve_x: 1.10 shortname: 3.006_aceticacid--methylamine_1.10 geometry: NCIA_HB375x10:3.006_110 reference_value: -12.992 group: OH-N tags: "1HB,s66dimer,cluster050,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.006 acetic acid ... methylamine 1.25 curve: 3.006 curve_name: acetic acid ... methylamine curve_x: 1.25 shortname: 3.006_aceticacid--methylamine_1.25 geometry: NCIA_HB375x10:3.006_125 reference_value: -10.691 group: OH-N tags: "1HB,s66dimer,cluster050,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.006 acetic acid ... methylamine 1.50 curve: 3.006 curve_name: acetic acid ... methylamine curve_x: 1.50 shortname: 3.006_aceticacid--methylamine_1.50 geometry: NCIA_HB375x10:3.006_150 reference_value: -6.830 group: OH-N tags: "1HB,s66dimer,cluster050,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.006 acetic acid ... methylamine 2.00 curve: 3.006 curve_name: acetic acid ... methylamine curve_x: 2.00 shortname: 3.006_aceticacid--methylamine_2.00 geometry: NCIA_HB375x10:3.006_200 reference_value: -2.562 group: OH-N tags: "1HB,s66dimer,cluster050,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.007 acetic acid ... methylazide 0.80 curve: 3.007 curve_name: acetic acid ... methylazide curve_x: 0.80 shortname: 3.007_aceticacid--methylazide_0.80 geometry: NCIA_HB375x10:3.007_080 reference_value: -2.858 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.007 acetic acid ... methylazide 0.85 curve: 3.007 curve_name: acetic acid ... methylazide curve_x: 0.85 shortname: 3.007_aceticacid--methylazide_0.85 geometry: NCIA_HB375x10:3.007_085 reference_value: -5.476 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.007 acetic acid ... methylazide 0.90 curve: 3.007 curve_name: acetic acid ... methylazide curve_x: 0.90 shortname: 3.007_aceticacid--methylazide_0.90 geometry: NCIA_HB375x10:3.007_090 reference_value: -6.957 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.007 acetic acid ... methylazide 0.95 curve: 3.007 curve_name: acetic acid ... methylazide curve_x: 0.95 shortname: 3.007_aceticacid--methylazide_0.95 geometry: NCIA_HB375x10:3.007_095 reference_value: -7.669 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.007 acetic acid ... methylazide 1.00 curve: 3.007 curve_name: acetic acid ... methylazide curve_x: 1.00 shortname: 3.007_aceticacid--methylazide_1.00 geometry: NCIA_HB375x10:3.007_100 reference_value: -7.868 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.007 acetic acid ... methylazide 1.05 curve: 3.007 curve_name: acetic acid ... methylazide curve_x: 1.05 shortname: 3.007_aceticacid--methylazide_1.05 geometry: NCIA_HB375x10:3.007_105 reference_value: -7.736 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.007 acetic acid ... methylazide 1.10 curve: 3.007 curve_name: acetic acid ... methylazide curve_x: 1.10 shortname: 3.007_aceticacid--methylazide_1.10 geometry: NCIA_HB375x10:3.007_110 reference_value: -7.399 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.007 acetic acid ... methylazide 1.25 curve: 3.007 curve_name: acetic acid ... methylazide curve_x: 1.25 shortname: 3.007_aceticacid--methylazide_1.25 geometry: NCIA_HB375x10:3.007_125 reference_value: -5.899 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.007 acetic acid ... methylazide 1.50 curve: 3.007 curve_name: acetic acid ... methylazide curve_x: 1.50 shortname: 3.007_aceticacid--methylazide_1.50 geometry: NCIA_HB375x10:3.007_150 reference_value: -3.577 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.007 acetic acid ... methylazide 2.00 curve: 3.007 curve_name: acetic acid ... methylazide curve_x: 2.00 shortname: 3.007_aceticacid--methylazide_2.00 geometry: NCIA_HB375x10:3.007_200 reference_value: -1.312 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.008 acetic acid ... methylcyanate 0.80 curve: 3.008 curve_name: acetic acid ... methylcyanate curve_x: 0.80 shortname: 3.008_aceticacid--methylcyanate_0.80 geometry: NCIA_HB375x10:3.008_080 reference_value: -5.403 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.008 acetic acid ... methylcyanate 0.85 curve: 3.008 curve_name: acetic acid ... methylcyanate curve_x: 0.85 shortname: 3.008_aceticacid--methylcyanate_0.85 geometry: NCIA_HB375x10:3.008_085 reference_value: -8.490 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.008 acetic acid ... methylcyanate 0.90 curve: 3.008 curve_name: acetic acid ... methylcyanate curve_x: 0.90 shortname: 3.008_aceticacid--methylcyanate_0.90 geometry: NCIA_HB375x10:3.008_090 reference_value: -10.264 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.008 acetic acid ... methylcyanate 0.95 curve: 3.008 curve_name: acetic acid ... methylcyanate curve_x: 0.95 shortname: 3.008_aceticacid--methylcyanate_0.95 geometry: NCIA_HB375x10:3.008_095 reference_value: -11.137 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.008 acetic acid ... methylcyanate 1.00 curve: 3.008 curve_name: acetic acid ... methylcyanate curve_x: 1.00 shortname: 3.008_aceticacid--methylcyanate_1.00 geometry: NCIA_HB375x10:3.008_100 reference_value: -11.402 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.008 acetic acid ... methylcyanate 1.05 curve: 3.008 curve_name: acetic acid ... methylcyanate curve_x: 1.05 shortname: 3.008_aceticacid--methylcyanate_1.05 geometry: NCIA_HB375x10:3.008_105 reference_value: -11.266 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.008 acetic acid ... methylcyanate 1.10 curve: 3.008 curve_name: acetic acid ... methylcyanate curve_x: 1.10 shortname: 3.008_aceticacid--methylcyanate_1.10 geometry: NCIA_HB375x10:3.008_110 reference_value: -10.874 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.008 acetic acid ... methylcyanate 1.25 curve: 3.008 curve_name: acetic acid ... methylcyanate curve_x: 1.25 shortname: 3.008_aceticacid--methylcyanate_1.25 geometry: NCIA_HB375x10:3.008_125 reference_value: -9.036 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.008 acetic acid ... methylcyanate 1.50 curve: 3.008 curve_name: acetic acid ... methylcyanate curve_x: 1.50 shortname: 3.008_aceticacid--methylcyanate_1.50 geometry: NCIA_HB375x10:3.008_150 reference_value: -5.991 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.008 acetic acid ... methylcyanate 2.00 curve: 3.008 curve_name: acetic acid ... methylcyanate curve_x: 2.00 shortname: 3.008_aceticacid--methylcyanate_2.00 geometry: NCIA_HB375x10:3.008_200 reference_value: -2.641 group: OH-N tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.009 acetic acid ... nitrosomethane 0.80 curve: 3.009 curve_name: acetic acid ... nitrosomethane curve_x: 0.80 shortname: 3.009_aceticacid--nitrosomethane_0.80 geometry: NCIA_HB375x10:3.009_080 reference_value: -2.963 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.009 acetic acid ... nitrosomethane 0.85 curve: 3.009 curve_name: acetic acid ... nitrosomethane curve_x: 0.85 shortname: 3.009_aceticacid--nitrosomethane_0.85 geometry: NCIA_HB375x10:3.009_085 reference_value: -5.877 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.009 acetic acid ... nitrosomethane 0.90 curve: 3.009 curve_name: acetic acid ... nitrosomethane curve_x: 0.90 shortname: 3.009_aceticacid--nitrosomethane_0.90 geometry: NCIA_HB375x10:3.009_090 reference_value: -7.546 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.009 acetic acid ... nitrosomethane 0.95 curve: 3.009 curve_name: acetic acid ... nitrosomethane curve_x: 0.95 shortname: 3.009_aceticacid--nitrosomethane_0.95 geometry: NCIA_HB375x10:3.009_095 reference_value: -8.369 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.009 acetic acid ... nitrosomethane 1.00 curve: 3.009 curve_name: acetic acid ... nitrosomethane curve_x: 1.00 shortname: 3.009_aceticacid--nitrosomethane_1.00 geometry: NCIA_HB375x10:3.009_100 reference_value: -8.624 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.009 acetic acid ... nitrosomethane 1.05 curve: 3.009 curve_name: acetic acid ... nitrosomethane curve_x: 1.05 shortname: 3.009_aceticacid--nitrosomethane_1.05 geometry: NCIA_HB375x10:3.009_105 reference_value: -8.511 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.009 acetic acid ... nitrosomethane 1.10 curve: 3.009 curve_name: acetic acid ... nitrosomethane curve_x: 1.10 shortname: 3.009_aceticacid--nitrosomethane_1.10 geometry: NCIA_HB375x10:3.009_110 reference_value: -8.169 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.009 acetic acid ... nitrosomethane 1.25 curve: 3.009 curve_name: acetic acid ... nitrosomethane curve_x: 1.25 shortname: 3.009_aceticacid--nitrosomethane_1.25 geometry: NCIA_HB375x10:3.009_125 reference_value: -6.582 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.009 acetic acid ... nitrosomethane 1.50 curve: 3.009 curve_name: acetic acid ... nitrosomethane curve_x: 1.50 shortname: 3.009_aceticacid--nitrosomethane_1.50 geometry: NCIA_HB375x10:3.009_150 reference_value: -4.073 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.009 acetic acid ... nitrosomethane 2.00 curve: 3.009 curve_name: acetic acid ... nitrosomethane curve_x: 2.00 shortname: 3.009_aceticacid--nitrosomethane_2.00 geometry: NCIA_HB375x10:3.009_200 reference_value: -1.563 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.010 acetic acid ... N-methyl-2-propanimine 0.80 curve: 3.010 curve_name: acetic acid ... N-methyl-2-propanimine curve_x: 0.80 shortname: 3.010_aceticacid--Nmethyl2propanimine_0.80 geometry: NCIA_HB375x10:3.010_080 reference_value: -7.480 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.010 acetic acid ... N-methyl-2-propanimine 0.85 curve: 3.010 curve_name: acetic acid ... N-methyl-2-propanimine curve_x: 0.85 shortname: 3.010_aceticacid--Nmethyl2propanimine_0.85 geometry: NCIA_HB375x10:3.010_085 reference_value: -11.262 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.010 acetic acid ... N-methyl-2-propanimine 0.90 curve: 3.010 curve_name: acetic acid ... N-methyl-2-propanimine curve_x: 0.90 shortname: 3.010_aceticacid--Nmethyl2propanimine_0.90 geometry: NCIA_HB375x10:3.010_090 reference_value: -13.450 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.010 acetic acid ... N-methyl-2-propanimine 0.95 curve: 3.010 curve_name: acetic acid ... N-methyl-2-propanimine curve_x: 0.95 shortname: 3.010_aceticacid--Nmethyl2propanimine_0.95 geometry: NCIA_HB375x10:3.010_095 reference_value: -14.537 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.010 acetic acid ... N-methyl-2-propanimine 1.00 curve: 3.010 curve_name: acetic acid ... N-methyl-2-propanimine curve_x: 1.00 shortname: 3.010_aceticacid--Nmethyl2propanimine_1.00 geometry: NCIA_HB375x10:3.010_100 reference_value: -14.867 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.010 acetic acid ... N-methyl-2-propanimine 1.05 curve: 3.010 curve_name: acetic acid ... N-methyl-2-propanimine curve_x: 1.05 shortname: 3.010_aceticacid--Nmethyl2propanimine_1.05 geometry: NCIA_HB375x10:3.010_105 reference_value: -14.688 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.010 acetic acid ... N-methyl-2-propanimine 1.10 curve: 3.010 curve_name: acetic acid ... N-methyl-2-propanimine curve_x: 1.10 shortname: 3.010_aceticacid--Nmethyl2propanimine_1.10 geometry: NCIA_HB375x10:3.010_110 reference_value: -14.176 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.010 acetic acid ... N-methyl-2-propanimine 1.25 curve: 3.010 curve_name: acetic acid ... N-methyl-2-propanimine curve_x: 1.25 shortname: 3.010_aceticacid--Nmethyl2propanimine_1.25 geometry: NCIA_HB375x10:3.010_125 reference_value: -11.731 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.010 acetic acid ... N-methyl-2-propanimine 1.50 curve: 3.010 curve_name: acetic acid ... N-methyl-2-propanimine curve_x: 1.50 shortname: 3.010_aceticacid--Nmethyl2propanimine_1.50 geometry: NCIA_HB375x10:3.010_150 reference_value: -7.546 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.010 acetic acid ... N-methyl-2-propanimine 2.00 curve: 3.010 curve_name: acetic acid ... N-methyl-2-propanimine curve_x: 2.00 shortname: 3.010_aceticacid--Nmethyl2propanimine_2.00 geometry: NCIA_HB375x10:3.010_200 reference_value: -2.870 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.011 acetic acid ... pyridine 0.80 curve: 3.011 curve_name: acetic acid ... pyridine curve_x: 0.80 shortname: 3.011_aceticacid--pyridine_0.80 geometry: NCIA_HB375x10:3.011_080 reference_value: -6.413 group: OH-N tags: "1HB,s66dimer,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.011 acetic acid ... pyridine 0.85 curve: 3.011 curve_name: acetic acid ... pyridine curve_x: 0.85 shortname: 3.011_aceticacid--pyridine_0.85 geometry: NCIA_HB375x10:3.011_085 reference_value: -10.138 group: OH-N tags: "1HB,s66dimer,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.011 acetic acid ... pyridine 0.90 curve: 3.011 curve_name: acetic acid ... pyridine curve_x: 0.90 shortname: 3.011_aceticacid--pyridine_0.90 geometry: NCIA_HB375x10:3.011_090 reference_value: -12.293 group: OH-N tags: "1HB,s66dimer,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.011 acetic acid ... pyridine 0.95 curve: 3.011 curve_name: acetic acid ... pyridine curve_x: 0.95 shortname: 3.011_aceticacid--pyridine_0.95 geometry: NCIA_HB375x10:3.011_095 reference_value: -13.363 group: OH-N tags: "1HB,s66dimer,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.011 acetic acid ... pyridine 1.00 curve: 3.011 curve_name: acetic acid ... pyridine curve_x: 1.00 shortname: 3.011_aceticacid--pyridine_1.00 geometry: NCIA_HB375x10:3.011_100 reference_value: -13.691 group: OH-N tags: "1HB,s66dimer,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.011 acetic acid ... pyridine 1.05 curve: 3.011 curve_name: acetic acid ... pyridine curve_x: 1.05 shortname: 3.011_aceticacid--pyridine_1.05 geometry: NCIA_HB375x10:3.011_105 reference_value: -13.522 group: OH-N tags: "1HB,s66dimer,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.011 acetic acid ... pyridine 1.10 curve: 3.011 curve_name: acetic acid ... pyridine curve_x: 1.10 shortname: 3.011_aceticacid--pyridine_1.10 geometry: NCIA_HB375x10:3.011_110 reference_value: -13.032 group: OH-N tags: "1HB,s66dimer,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.011 acetic acid ... pyridine 1.25 curve: 3.011 curve_name: acetic acid ... pyridine curve_x: 1.25 shortname: 3.011_aceticacid--pyridine_1.25 geometry: NCIA_HB375x10:3.011_125 reference_value: -10.705 group: OH-N tags: "1HB,s66dimer,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.011 acetic acid ... pyridine 1.50 curve: 3.011 curve_name: acetic acid ... pyridine curve_x: 1.50 shortname: 3.011_aceticacid--pyridine_1.50 geometry: NCIA_HB375x10:3.011_150 reference_value: -6.804 group: OH-N tags: "1HB,s66dimer,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.011 acetic acid ... pyridine 2.00 curve: 3.011 curve_name: acetic acid ... pyridine curve_x: 2.00 shortname: 3.011_aceticacid--pyridine_2.00 geometry: NCIA_HB375x10:3.011_200 reference_value: -2.591 group: OH-N tags: "1HB,s66dimer,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.012 acetic acid ... trimethylamine 0.80 curve: 3.012 curve_name: acetic acid ... trimethylamine curve_x: 0.80 shortname: 3.012_aceticacid--trimethylamine_0.80 geometry: NCIA_HB375x10:3.012_080 reference_value: -8.825 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.012 acetic acid ... trimethylamine 0.85 curve: 3.012 curve_name: acetic acid ... trimethylamine curve_x: 0.85 shortname: 3.012_aceticacid--trimethylamine_0.85 geometry: NCIA_HB375x10:3.012_085 reference_value: -12.404 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.012 acetic acid ... trimethylamine 0.90 curve: 3.012 curve_name: acetic acid ... trimethylamine curve_x: 0.90 shortname: 3.012_aceticacid--trimethylamine_0.90 geometry: NCIA_HB375x10:3.012_090 reference_value: -14.436 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.012 acetic acid ... trimethylamine 0.95 curve: 3.012 curve_name: acetic acid ... trimethylamine curve_x: 0.95 shortname: 3.012_aceticacid--trimethylamine_0.95 geometry: NCIA_HB375x10:3.012_095 reference_value: -15.399 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.012 acetic acid ... trimethylamine 1.00 curve: 3.012 curve_name: acetic acid ... trimethylamine curve_x: 1.00 shortname: 3.012_aceticacid--trimethylamine_1.00 geometry: NCIA_HB375x10:3.012_100 reference_value: -15.627 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.012 acetic acid ... trimethylamine 1.05 curve: 3.012 curve_name: acetic acid ... trimethylamine curve_x: 1.05 shortname: 3.012_aceticacid--trimethylamine_1.05 geometry: NCIA_HB375x10:3.012_105 reference_value: -15.363 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.012 acetic acid ... trimethylamine 1.10 curve: 3.012 curve_name: acetic acid ... trimethylamine curve_x: 1.10 shortname: 3.012_aceticacid--trimethylamine_1.10 geometry: NCIA_HB375x10:3.012_110 reference_value: -14.776 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.012 acetic acid ... trimethylamine 1.25 curve: 3.012 curve_name: acetic acid ... trimethylamine curve_x: 1.25 shortname: 3.012_aceticacid--trimethylamine_1.25 geometry: NCIA_HB375x10:3.012_125 reference_value: -12.146 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.012 acetic acid ... trimethylamine 1.50 curve: 3.012 curve_name: acetic acid ... trimethylamine curve_x: 1.50 shortname: 3.012_aceticacid--trimethylamine_1.50 geometry: NCIA_HB375x10:3.012_150 reference_value: -7.739 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.012 acetic acid ... trimethylamine 2.00 curve: 3.012 curve_name: acetic acid ... trimethylamine curve_x: 2.00 shortname: 3.012_aceticacid--trimethylamine_2.00 geometry: NCIA_HB375x10:3.012_200 reference_value: -2.871 group: OH-N tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.013 methanol ... acetonitrile 0.80 curve: 3.013 curve_name: methanol ... acetonitrile curve_x: 0.80 shortname: 3.013_methanol--acetonitrile_0.80 geometry: NCIA_HB375x10:3.013_080 reference_value: -1.375 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.013 methanol ... acetonitrile 0.85 curve: 3.013 curve_name: methanol ... acetonitrile curve_x: 0.85 shortname: 3.013_methanol--acetonitrile_0.85 geometry: NCIA_HB375x10:3.013_085 reference_value: -3.358 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.013 methanol ... acetonitrile 0.90 curve: 3.013 curve_name: methanol ... acetonitrile curve_x: 0.90 shortname: 3.013_methanol--acetonitrile_0.90 geometry: NCIA_HB375x10:3.013_090 reference_value: -4.478 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.013 methanol ... acetonitrile 0.95 curve: 3.013 curve_name: methanol ... acetonitrile curve_x: 0.95 shortname: 3.013_methanol--acetonitrile_0.95 geometry: NCIA_HB375x10:3.013_095 reference_value: -5.025 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.013 methanol ... acetonitrile 1.00 curve: 3.013 curve_name: methanol ... acetonitrile curve_x: 1.00 shortname: 3.013_methanol--acetonitrile_1.00 geometry: NCIA_HB375x10:3.013_100 reference_value: -5.198 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.013 methanol ... acetonitrile 1.05 curve: 3.013 curve_name: methanol ... acetonitrile curve_x: 1.05 shortname: 3.013_methanol--acetonitrile_1.05 geometry: NCIA_HB375x10:3.013_105 reference_value: -5.136 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.013 methanol ... acetonitrile 1.10 curve: 3.013 curve_name: methanol ... acetonitrile curve_x: 1.10 shortname: 3.013_methanol--acetonitrile_1.10 geometry: NCIA_HB375x10:3.013_110 reference_value: -4.931 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.013 methanol ... acetonitrile 1.25 curve: 3.013 curve_name: methanol ... acetonitrile curve_x: 1.25 shortname: 3.013_methanol--acetonitrile_1.25 geometry: NCIA_HB375x10:3.013_125 reference_value: -3.993 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.013 methanol ... acetonitrile 1.50 curve: 3.013 curve_name: methanol ... acetonitrile curve_x: 1.50 shortname: 3.013_methanol--acetonitrile_1.50 geometry: NCIA_HB375x10:3.013_150 reference_value: -2.561 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.013 methanol ... acetonitrile 2.00 curve: 3.013 curve_name: methanol ... acetonitrile curve_x: 2.00 shortname: 3.013_methanol--acetonitrile_2.00 geometry: NCIA_HB375x10:3.013_200 reference_value: -1.141 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.014 methanol ... ammonia 0.80 curve: 3.014 curve_name: methanol ... ammonia curve_x: 0.80 shortname: 3.014_methanol--ammonia_0.80 geometry: NCIA_HB375x10:3.014_080 reference_value: -2.330 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.014 methanol ... ammonia 0.85 curve: 3.014 curve_name: methanol ... ammonia curve_x: 0.85 shortname: 3.014_methanol--ammonia_0.85 geometry: NCIA_HB375x10:3.014_085 reference_value: -4.661 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.014 methanol ... ammonia 0.90 curve: 3.014 curve_name: methanol ... ammonia curve_x: 0.90 shortname: 3.014_methanol--ammonia_0.90 geometry: NCIA_HB375x10:3.014_090 reference_value: -5.992 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.014 methanol ... ammonia 0.95 curve: 3.014 curve_name: methanol ... ammonia curve_x: 0.95 shortname: 3.014_methanol--ammonia_0.95 geometry: NCIA_HB375x10:3.014_095 reference_value: -6.647 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.014 methanol ... ammonia 1.00 curve: 3.014 curve_name: methanol ... ammonia curve_x: 1.00 shortname: 3.014_methanol--ammonia_1.00 geometry: NCIA_HB375x10:3.014_100 reference_value: -6.853 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.014 methanol ... ammonia 1.05 curve: 3.014 curve_name: methanol ... ammonia curve_x: 1.05 shortname: 3.014_methanol--ammonia_1.05 geometry: NCIA_HB375x10:3.014_105 reference_value: -6.766 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.014 methanol ... ammonia 1.10 curve: 3.014 curve_name: methanol ... ammonia curve_x: 1.10 shortname: 3.014_methanol--ammonia_1.10 geometry: NCIA_HB375x10:3.014_110 reference_value: -6.498 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.014 methanol ... ammonia 1.25 curve: 3.014 curve_name: methanol ... ammonia curve_x: 1.25 shortname: 3.014_methanol--ammonia_1.25 geometry: NCIA_HB375x10:3.014_125 reference_value: -5.247 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.014 methanol ... ammonia 1.50 curve: 3.014 curve_name: methanol ... ammonia curve_x: 1.50 shortname: 3.014_methanol--ammonia_1.50 geometry: NCIA_HB375x10:3.014_150 reference_value: -3.261 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.014 methanol ... ammonia 2.00 curve: 3.014 curve_name: methanol ... ammonia curve_x: 2.00 shortname: 3.014_methanol--ammonia_2.00 geometry: NCIA_HB375x10:3.014_200 reference_value: -1.270 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.015 methanol ... aniline 0.80 curve: 3.015 curve_name: methanol ... aniline curve_x: 0.80 shortname: 3.015_methanol--aniline_0.80 geometry: NCIA_HB375x10:3.015_080 reference_value: -1.990 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.015 methanol ... aniline 0.85 curve: 3.015 curve_name: methanol ... aniline curve_x: 0.85 shortname: 3.015_methanol--aniline_0.85 geometry: NCIA_HB375x10:3.015_085 reference_value: -4.386 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.015 methanol ... aniline 0.90 curve: 3.015 curve_name: methanol ... aniline curve_x: 0.90 shortname: 3.015_methanol--aniline_0.90 geometry: NCIA_HB375x10:3.015_090 reference_value: -5.735 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.015 methanol ... aniline 0.95 curve: 3.015 curve_name: methanol ... aniline curve_x: 0.95 shortname: 3.015_methanol--aniline_0.95 geometry: NCIA_HB375x10:3.015_095 reference_value: -6.381 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.015 methanol ... aniline 1.00 curve: 3.015 curve_name: methanol ... aniline curve_x: 1.00 shortname: 3.015_methanol--aniline_1.00 geometry: NCIA_HB375x10:3.015_100 reference_value: -6.566 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.015 methanol ... aniline 1.05 curve: 3.015 curve_name: methanol ... aniline curve_x: 1.05 shortname: 3.015_methanol--aniline_1.05 geometry: NCIA_HB375x10:3.015_105 reference_value: -6.457 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.015 methanol ... aniline 1.10 curve: 3.015 curve_name: methanol ... aniline curve_x: 1.10 shortname: 3.015_methanol--aniline_1.10 geometry: NCIA_HB375x10:3.015_110 reference_value: -6.168 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.015 methanol ... aniline 1.25 curve: 3.015 curve_name: methanol ... aniline curve_x: 1.25 shortname: 3.015_methanol--aniline_1.25 geometry: NCIA_HB375x10:3.015_125 reference_value: -4.895 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.015 methanol ... aniline 1.50 curve: 3.015 curve_name: methanol ... aniline curve_x: 1.50 shortname: 3.015_methanol--aniline_1.50 geometry: NCIA_HB375x10:3.015_150 reference_value: -2.979 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.015 methanol ... aniline 2.00 curve: 3.015 curve_name: methanol ... aniline curve_x: 2.00 shortname: 3.015_methanol--aniline_2.00 geometry: NCIA_HB375x10:3.015_200 reference_value: -1.165 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.016 methanol ... dimethylamine 0.80 curve: 3.016 curve_name: methanol ... dimethylamine curve_x: 0.80 shortname: 3.016_methanol--dimethylamine_0.80 geometry: NCIA_HB375x10:3.016_080 reference_value: -3.366 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.016 methanol ... dimethylamine 0.85 curve: 3.016 curve_name: methanol ... dimethylamine curve_x: 0.85 shortname: 3.016_methanol--dimethylamine_0.85 geometry: NCIA_HB375x10:3.016_085 reference_value: -5.953 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.016 methanol ... dimethylamine 0.90 curve: 3.016 curve_name: methanol ... dimethylamine curve_x: 0.90 shortname: 3.016_methanol--dimethylamine_0.90 geometry: NCIA_HB375x10:3.016_090 reference_value: -7.426 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.016 methanol ... dimethylamine 0.95 curve: 3.016 curve_name: methanol ... dimethylamine curve_x: 0.95 shortname: 3.016_methanol--dimethylamine_0.95 geometry: NCIA_HB375x10:3.016_095 reference_value: -8.139 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.016 methanol ... dimethylamine 1.00 curve: 3.016 curve_name: methanol ... dimethylamine curve_x: 1.00 shortname: 3.016_methanol--dimethylamine_1.00 geometry: NCIA_HB375x10:3.016_100 reference_value: -8.344 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.016 methanol ... dimethylamine 1.05 curve: 3.016 curve_name: methanol ... dimethylamine curve_x: 1.05 shortname: 3.016_methanol--dimethylamine_1.05 geometry: NCIA_HB375x10:3.016_105 reference_value: -8.217 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.016 methanol ... dimethylamine 1.10 curve: 3.016 curve_name: methanol ... dimethylamine curve_x: 1.10 shortname: 3.016_methanol--dimethylamine_1.10 geometry: NCIA_HB375x10:3.016_110 reference_value: -7.882 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.016 methanol ... dimethylamine 1.25 curve: 3.016 curve_name: methanol ... dimethylamine curve_x: 1.25 shortname: 3.016_methanol--dimethylamine_1.25 geometry: NCIA_HB375x10:3.016_125 reference_value: -6.357 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.016 methanol ... dimethylamine 1.50 curve: 3.016 curve_name: methanol ... dimethylamine curve_x: 1.50 shortname: 3.016_methanol--dimethylamine_1.50 geometry: NCIA_HB375x10:3.016_150 reference_value: -3.926 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.016 methanol ... dimethylamine 2.00 curve: 3.016 curve_name: methanol ... dimethylamine curve_x: 2.00 shortname: 3.016_methanol--dimethylamine_2.00 geometry: NCIA_HB375x10:3.016_200 reference_value: -1.467 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.017 methanol ... dimethyldiazene 0.80 curve: 3.017 curve_name: methanol ... dimethyldiazene curve_x: 0.80 shortname: 3.017_methanol--dimethyldiazene_0.80 geometry: NCIA_HB375x10:3.017_080 reference_value: -1.932 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.017 methanol ... dimethyldiazene 0.85 curve: 3.017 curve_name: methanol ... dimethyldiazene curve_x: 0.85 shortname: 3.017_methanol--dimethyldiazene_0.85 geometry: NCIA_HB375x10:3.017_085 reference_value: -4.188 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.017 methanol ... dimethyldiazene 0.90 curve: 3.017 curve_name: methanol ... dimethyldiazene curve_x: 0.90 shortname: 3.017_methanol--dimethyldiazene_0.90 geometry: NCIA_HB375x10:3.017_090 reference_value: -5.488 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.017 methanol ... dimethyldiazene 0.95 curve: 3.017 curve_name: methanol ... dimethyldiazene curve_x: 0.95 shortname: 3.017_methanol--dimethyldiazene_0.95 geometry: NCIA_HB375x10:3.017_095 reference_value: -6.137 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.017 methanol ... dimethyldiazene 1.00 curve: 3.017 curve_name: methanol ... dimethyldiazene curve_x: 1.00 shortname: 3.017_methanol--dimethyldiazene_1.00 geometry: NCIA_HB375x10:3.017_100 reference_value: -6.351 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.017 methanol ... dimethyldiazene 1.05 curve: 3.017 curve_name: methanol ... dimethyldiazene curve_x: 1.05 shortname: 3.017_methanol--dimethyldiazene_1.05 geometry: NCIA_HB375x10:3.017_105 reference_value: -6.283 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.017 methanol ... dimethyldiazene 1.10 curve: 3.017 curve_name: methanol ... dimethyldiazene curve_x: 1.10 shortname: 3.017_methanol--dimethyldiazene_1.10 geometry: NCIA_HB375x10:3.017_110 reference_value: -6.038 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.017 methanol ... dimethyldiazene 1.25 curve: 3.017 curve_name: methanol ... dimethyldiazene curve_x: 1.25 shortname: 3.017_methanol--dimethyldiazene_1.25 geometry: NCIA_HB375x10:3.017_125 reference_value: -4.859 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.017 methanol ... dimethyldiazene 1.50 curve: 3.017 curve_name: methanol ... dimethyldiazene curve_x: 1.50 shortname: 3.017_methanol--dimethyldiazene_1.50 geometry: NCIA_HB375x10:3.017_150 reference_value: -2.956 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.017 methanol ... dimethyldiazene 2.00 curve: 3.017 curve_name: methanol ... dimethyldiazene curve_x: 2.00 shortname: 3.017_methanol--dimethyldiazene_2.00 geometry: NCIA_HB375x10:3.017_200 reference_value: -1.046 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.018 methanol ... methylamine 0.80 curve: 3.018 curve_name: methanol ... methylamine curve_x: 0.80 shortname: 3.018_methanol--methylamine_0.80 geometry: NCIA_HB375x10:3.018_080 reference_value: -2.882 group: OH-N tags: "1HB,s66dimer,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.018 methanol ... methylamine 0.85 curve: 3.018 curve_name: methanol ... methylamine curve_x: 0.85 shortname: 3.018_methanol--methylamine_0.85 geometry: NCIA_HB375x10:3.018_085 reference_value: -5.389 group: OH-N tags: "1HB,s66dimer,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.018 methanol ... methylamine 0.90 curve: 3.018 curve_name: methanol ... methylamine curve_x: 0.90 shortname: 3.018_methanol--methylamine_0.90 geometry: NCIA_HB375x10:3.018_090 reference_value: -6.824 group: OH-N tags: "1HB,s66dimer,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.018 methanol ... methylamine 0.95 curve: 3.018 curve_name: methanol ... methylamine curve_x: 0.95 shortname: 3.018_methanol--methylamine_0.95 geometry: NCIA_HB375x10:3.018_095 reference_value: -7.527 group: OH-N tags: "1HB,s66dimer,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.018 methanol ... methylamine 1.00 curve: 3.018 curve_name: methanol ... methylamine curve_x: 1.00 shortname: 3.018_methanol--methylamine_1.00 geometry: NCIA_HB375x10:3.018_100 reference_value: -7.743 group: OH-N tags: "1HB,s66dimer,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.018 methanol ... methylamine 1.05 curve: 3.018 curve_name: methanol ... methylamine curve_x: 1.05 shortname: 3.018_methanol--methylamine_1.05 geometry: NCIA_HB375x10:3.018_105 reference_value: -7.640 group: OH-N tags: "1HB,s66dimer,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.018 methanol ... methylamine 1.10 curve: 3.018 curve_name: methanol ... methylamine curve_x: 1.10 shortname: 3.018_methanol--methylamine_1.10 geometry: NCIA_HB375x10:3.018_110 reference_value: -7.338 group: OH-N tags: "1HB,s66dimer,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.018 methanol ... methylamine 1.25 curve: 3.018 curve_name: methanol ... methylamine curve_x: 1.25 shortname: 3.018_methanol--methylamine_1.25 geometry: NCIA_HB375x10:3.018_125 reference_value: -5.932 group: OH-N tags: "1HB,s66dimer,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.018 methanol ... methylamine 1.50 curve: 3.018 curve_name: methanol ... methylamine curve_x: 1.50 shortname: 3.018_methanol--methylamine_1.50 geometry: NCIA_HB375x10:3.018_150 reference_value: -3.685 group: OH-N tags: "1HB,s66dimer,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.018 methanol ... methylamine 2.00 curve: 3.018 curve_name: methanol ... methylamine curve_x: 2.00 shortname: 3.018_methanol--methylamine_2.00 geometry: NCIA_HB375x10:3.018_200 reference_value: -1.410 group: OH-N tags: "1HB,s66dimer,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.019 methanol ... methylazide 0.80 curve: 3.019 curve_name: methanol ... methylazide curve_x: 0.80 shortname: 3.019_methanol--methylazide_0.80 geometry: NCIA_HB375x10:3.019_080 reference_value: -1.068 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.019 methanol ... methylazide 0.85 curve: 3.019 curve_name: methanol ... methylazide curve_x: 0.85 shortname: 3.019_methanol--methylazide_0.85 geometry: NCIA_HB375x10:3.019_085 reference_value: -3.104 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.019 methanol ... methylazide 0.90 curve: 3.019 curve_name: methanol ... methylazide curve_x: 0.90 shortname: 3.019_methanol--methylazide_0.90 geometry: NCIA_HB375x10:3.019_090 reference_value: -4.247 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.019 methanol ... methylazide 0.95 curve: 3.019 curve_name: methanol ... methylazide curve_x: 0.95 shortname: 3.019_methanol--methylazide_0.95 geometry: NCIA_HB375x10:3.019_095 reference_value: -4.796 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.019 methanol ... methylazide 1.00 curve: 3.019 curve_name: methanol ... methylazide curve_x: 1.00 shortname: 3.019_methanol--methylazide_1.00 geometry: NCIA_HB375x10:3.019_100 reference_value: -4.958 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.019 methanol ... methylazide 1.05 curve: 3.019 curve_name: methanol ... methylazide curve_x: 1.05 shortname: 3.019_methanol--methylazide_1.05 geometry: NCIA_HB375x10:3.019_105 reference_value: -4.877 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.019 methanol ... methylazide 1.10 curve: 3.019 curve_name: methanol ... methylazide curve_x: 1.10 shortname: 3.019_methanol--methylazide_1.10 geometry: NCIA_HB375x10:3.019_110 reference_value: -4.649 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.019 methanol ... methylazide 1.25 curve: 3.019 curve_name: methanol ... methylazide curve_x: 1.25 shortname: 3.019_methanol--methylazide_1.25 geometry: NCIA_HB375x10:3.019_125 reference_value: -3.642 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.019 methanol ... methylazide 1.50 curve: 3.019 curve_name: methanol ... methylazide curve_x: 1.50 shortname: 3.019_methanol--methylazide_1.50 geometry: NCIA_HB375x10:3.019_150 reference_value: -2.151 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.019 methanol ... methylazide 2.00 curve: 3.019 curve_name: methanol ... methylazide curve_x: 2.00 shortname: 3.019_methanol--methylazide_2.00 geometry: NCIA_HB375x10:3.019_200 reference_value: -0.783 group: OH-N tags: "1HB,s66mono,cluster020,cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.020 methanol ... methylcyanate 0.80 curve: 3.020 curve_name: methanol ... methylcyanate curve_x: 0.80 shortname: 3.020_methanol--methylcyanate_0.80 geometry: NCIA_HB375x10:3.020_080 reference_value: -3.129 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.020 methanol ... methylcyanate 0.85 curve: 3.020 curve_name: methanol ... methylcyanate curve_x: 0.85 shortname: 3.020_methanol--methylcyanate_0.85 geometry: NCIA_HB375x10:3.020_085 reference_value: -5.191 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.020 methanol ... methylcyanate 0.90 curve: 3.020 curve_name: methanol ... methylcyanate curve_x: 0.90 shortname: 3.020_methanol--methylcyanate_0.90 geometry: NCIA_HB375x10:3.020_090 reference_value: -6.328 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.020 methanol ... methylcyanate 0.95 curve: 3.020 curve_name: methanol ... methylcyanate curve_x: 0.95 shortname: 3.020_methanol--methylcyanate_0.95 geometry: NCIA_HB375x10:3.020_095 reference_value: -6.851 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.020 methanol ... methylcyanate 1.00 curve: 3.020 curve_name: methanol ... methylcyanate curve_x: 1.00 shortname: 3.020_methanol--methylcyanate_1.00 geometry: NCIA_HB375x10:3.020_100 reference_value: -6.973 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.020 methanol ... methylcyanate 1.05 curve: 3.020 curve_name: methanol ... methylcyanate curve_x: 1.05 shortname: 3.020_methanol--methylcyanate_1.05 geometry: NCIA_HB375x10:3.020_105 reference_value: -6.842 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.020 methanol ... methylcyanate 1.10 curve: 3.020 curve_name: methanol ... methylcyanate curve_x: 1.10 shortname: 3.020_methanol--methylcyanate_1.10 geometry: NCIA_HB375x10:3.020_110 reference_value: -6.556 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.020 methanol ... methylcyanate 1.25 curve: 3.020 curve_name: methanol ... methylcyanate curve_x: 1.25 shortname: 3.020_methanol--methylcyanate_1.25 geometry: NCIA_HB375x10:3.020_125 reference_value: -5.330 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.020 methanol ... methylcyanate 1.50 curve: 3.020 curve_name: methanol ... methylcyanate curve_x: 1.50 shortname: 3.020_methanol--methylcyanate_1.50 geometry: NCIA_HB375x10:3.020_150 reference_value: -3.405 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.020 methanol ... methylcyanate 2.00 curve: 3.020 curve_name: methanol ... methylcyanate curve_x: 2.00 shortname: 3.020_methanol--methylcyanate_2.00 geometry: NCIA_HB375x10:3.020_200 reference_value: -1.380 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.021 methanol ... N-methyl-2-propanimine 0.80 curve: 3.021 curve_name: methanol ... N-methyl-2-propanimine curve_x: 0.80 shortname: 3.021_methanol--Nmethyl2propanimine_0.80 geometry: NCIA_HB375x10:3.021_080 reference_value: -3.716 group: OH-N tags: "1HB,s66mono,cluster100,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.021 methanol ... N-methyl-2-propanimine 0.85 curve: 3.021 curve_name: methanol ... N-methyl-2-propanimine curve_x: 0.85 shortname: 3.021_methanol--Nmethyl2propanimine_0.85 geometry: NCIA_HB375x10:3.021_085 reference_value: -6.448 group: OH-N tags: "1HB,s66mono,cluster100,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.021 methanol ... N-methyl-2-propanimine 0.90 curve: 3.021 curve_name: methanol ... N-methyl-2-propanimine curve_x: 0.90 shortname: 3.021_methanol--Nmethyl2propanimine_0.90 geometry: NCIA_HB375x10:3.021_090 reference_value: -8.034 group: OH-N tags: "1HB,s66mono,cluster100,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.021 methanol ... N-methyl-2-propanimine 0.95 curve: 3.021 curve_name: methanol ... N-methyl-2-propanimine curve_x: 0.95 shortname: 3.021_methanol--Nmethyl2propanimine_0.95 geometry: NCIA_HB375x10:3.021_095 reference_value: -8.831 group: OH-N tags: "1HB,s66mono,cluster100,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.021 methanol ... N-methyl-2-propanimine 1.00 curve: 3.021 curve_name: methanol ... N-methyl-2-propanimine curve_x: 1.00 shortname: 3.021_methanol--Nmethyl2propanimine_1.00 geometry: NCIA_HB375x10:3.021_100 reference_value: -9.093 group: OH-N tags: "1HB,s66mono,cluster100,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.021 methanol ... N-methyl-2-propanimine 1.05 curve: 3.021 curve_name: methanol ... N-methyl-2-propanimine curve_x: 1.05 shortname: 3.021_methanol--Nmethyl2propanimine_1.05 geometry: NCIA_HB375x10:3.021_105 reference_value: -9.002 group: OH-N tags: "1HB,s66mono,cluster100,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.021 methanol ... N-methyl-2-propanimine 1.10 curve: 3.021 curve_name: methanol ... N-methyl-2-propanimine curve_x: 1.10 shortname: 3.021_methanol--Nmethyl2propanimine_1.10 geometry: NCIA_HB375x10:3.021_110 reference_value: -8.684 group: OH-N tags: "1HB,s66mono,cluster100,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.021 methanol ... N-methyl-2-propanimine 1.25 curve: 3.021 curve_name: methanol ... N-methyl-2-propanimine curve_x: 1.25 shortname: 3.021_methanol--Nmethyl2propanimine_1.25 geometry: NCIA_HB375x10:3.021_125 reference_value: -7.133 group: OH-N tags: "1HB,s66mono,cluster100,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.021 methanol ... N-methyl-2-propanimine 1.50 curve: 3.021 curve_name: methanol ... N-methyl-2-propanimine curve_x: 1.50 shortname: 3.021_methanol--Nmethyl2propanimine_1.50 geometry: NCIA_HB375x10:3.021_150 reference_value: -4.539 group: OH-N tags: "1HB,s66mono,cluster100,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.021 methanol ... N-methyl-2-propanimine 2.00 curve: 3.021 curve_name: methanol ... N-methyl-2-propanimine curve_x: 2.00 shortname: 3.021_methanol--Nmethyl2propanimine_2.00 geometry: NCIA_HB375x10:3.021_200 reference_value: -1.772 group: OH-N tags: "1HB,s66mono,cluster100,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.022 methanol ... pyridine 0.80 curve: 3.022 curve_name: methanol ... pyridine curve_x: 0.80 shortname: 3.022_methanol--pyridine_0.80 geometry: NCIA_HB375x10:3.022_080 reference_value: -2.488 group: OH-N tags: "1HB,s66dimer,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.022 methanol ... pyridine 0.85 curve: 3.022 curve_name: methanol ... pyridine curve_x: 0.85 shortname: 3.022_methanol--pyridine_0.85 geometry: NCIA_HB375x10:3.022_085 reference_value: -5.039 group: OH-N tags: "1HB,s66dimer,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.022 methanol ... pyridine 0.90 curve: 3.022 curve_name: methanol ... pyridine curve_x: 0.90 shortname: 3.022_methanol--pyridine_0.90 geometry: NCIA_HB375x10:3.022_090 reference_value: -6.515 group: OH-N tags: "1HB,s66dimer,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.022 methanol ... pyridine 0.95 curve: 3.022 curve_name: methanol ... pyridine curve_x: 0.95 shortname: 3.022_methanol--pyridine_0.95 geometry: NCIA_HB375x10:3.022_095 reference_value: -7.258 group: OH-N tags: "1HB,s66dimer,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.022 methanol ... pyridine 1.00 curve: 3.022 curve_name: methanol ... pyridine curve_x: 1.00 shortname: 3.022_methanol--pyridine_1.00 geometry: NCIA_HB375x10:3.022_100 reference_value: -7.509 group: OH-N tags: "1HB,s66dimer,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.022 methanol ... pyridine 1.05 curve: 3.022 curve_name: methanol ... pyridine curve_x: 1.05 shortname: 3.022_methanol--pyridine_1.05 geometry: NCIA_HB375x10:3.022_105 reference_value: -7.439 group: OH-N tags: "1HB,s66dimer,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.022 methanol ... pyridine 1.10 curve: 3.022 curve_name: methanol ... pyridine curve_x: 1.10 shortname: 3.022_methanol--pyridine_1.10 geometry: NCIA_HB375x10:3.022_110 reference_value: -7.165 group: OH-N tags: "1HB,s66dimer,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.022 methanol ... pyridine 1.25 curve: 3.022 curve_name: methanol ... pyridine curve_x: 1.25 shortname: 3.022_methanol--pyridine_1.25 geometry: NCIA_HB375x10:3.022_125 reference_value: -5.832 group: OH-N tags: "1HB,s66dimer,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.022 methanol ... pyridine 1.50 curve: 3.022 curve_name: methanol ... pyridine curve_x: 1.50 shortname: 3.022_methanol--pyridine_1.50 geometry: NCIA_HB375x10:3.022_150 reference_value: -3.662 group: OH-N tags: "1HB,s66dimer,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.022 methanol ... pyridine 2.00 curve: 3.022 curve_name: methanol ... pyridine curve_x: 2.00 shortname: 3.022_methanol--pyridine_2.00 geometry: NCIA_HB375x10:3.022_200 reference_value: -1.447 group: OH-N tags: "1HB,s66dimer,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.023 methanol ... trimethylamine 0.80 curve: 3.023 curve_name: methanol ... trimethylamine curve_x: 0.80 shortname: 3.023_methanol--trimethylamine_0.80 geometry: NCIA_HB375x10:3.023_080 reference_value: -3.482 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.023 methanol ... trimethylamine 0.85 curve: 3.023 curve_name: methanol ... trimethylamine curve_x: 0.85 shortname: 3.023_methanol--trimethylamine_0.85 geometry: NCIA_HB375x10:3.023_085 reference_value: -6.123 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.023 methanol ... trimethylamine 0.90 curve: 3.023 curve_name: methanol ... trimethylamine curve_x: 0.90 shortname: 3.023_methanol--trimethylamine_0.90 geometry: NCIA_HB375x10:3.023_090 reference_value: -7.629 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.023 methanol ... trimethylamine 0.95 curve: 3.023 curve_name: methanol ... trimethylamine curve_x: 0.95 shortname: 3.023_methanol--trimethylamine_0.95 geometry: NCIA_HB375x10:3.023_095 reference_value: -8.361 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.023 methanol ... trimethylamine 1.00 curve: 3.023 curve_name: methanol ... trimethylamine curve_x: 1.00 shortname: 3.023_methanol--trimethylamine_1.00 geometry: NCIA_HB375x10:3.023_100 reference_value: -8.573 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.023 methanol ... trimethylamine 1.05 curve: 3.023 curve_name: methanol ... trimethylamine curve_x: 1.05 shortname: 3.023_methanol--trimethylamine_1.05 geometry: NCIA_HB375x10:3.023_105 reference_value: -8.444 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.023 methanol ... trimethylamine 1.10 curve: 3.023 curve_name: methanol ... trimethylamine curve_x: 1.10 shortname: 3.023_methanol--trimethylamine_1.10 geometry: NCIA_HB375x10:3.023_110 reference_value: -8.101 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.023 methanol ... trimethylamine 1.25 curve: 3.023 curve_name: methanol ... trimethylamine curve_x: 1.25 shortname: 3.023_methanol--trimethylamine_1.25 geometry: NCIA_HB375x10:3.023_125 reference_value: -6.533 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.023 methanol ... trimethylamine 1.50 curve: 3.023 curve_name: methanol ... trimethylamine curve_x: 1.50 shortname: 3.023_methanol--trimethylamine_1.50 geometry: NCIA_HB375x10:3.023_150 reference_value: -4.022 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.023 methanol ... trimethylamine 2.00 curve: 3.023 curve_name: methanol ... trimethylamine curve_x: 2.00 shortname: 3.023_methanol--trimethylamine_2.00 geometry: NCIA_HB375x10:3.023_200 reference_value: -1.475 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.024 phenol ... acetonitrile 0.80 curve: 3.024 curve_name: phenol ... acetonitrile curve_x: 0.80 shortname: 3.024_phenol--acetonitrile_0.80 geometry: NCIA_HB375x10:3.024_080 reference_value: -2.953 group: OH-N tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.024 phenol ... acetonitrile 0.85 curve: 3.024 curve_name: phenol ... acetonitrile curve_x: 0.85 shortname: 3.024_phenol--acetonitrile_0.85 geometry: NCIA_HB375x10:3.024_085 reference_value: -5.201 group: OH-N tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.024 phenol ... acetonitrile 0.90 curve: 3.024 curve_name: phenol ... acetonitrile curve_x: 0.90 shortname: 3.024_phenol--acetonitrile_0.90 geometry: NCIA_HB375x10:3.024_090 reference_value: -6.479 group: OH-N tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.024 phenol ... acetonitrile 0.95 curve: 3.024 curve_name: phenol ... acetonitrile curve_x: 0.95 shortname: 3.024_phenol--acetonitrile_0.95 geometry: NCIA_HB375x10:3.024_095 reference_value: -7.103 group: OH-N tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.024 phenol ... acetonitrile 1.00 curve: 3.024 curve_name: phenol ... acetonitrile curve_x: 1.00 shortname: 3.024_phenol--acetonitrile_1.00 geometry: NCIA_HB375x10:3.024_100 reference_value: -7.297 group: OH-N tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.024 phenol ... acetonitrile 1.05 curve: 3.024 curve_name: phenol ... acetonitrile curve_x: 1.05 shortname: 3.024_phenol--acetonitrile_1.05 geometry: NCIA_HB375x10:3.024_105 reference_value: -7.212 group: OH-N tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.024 phenol ... acetonitrile 1.10 curve: 3.024 curve_name: phenol ... acetonitrile curve_x: 1.10 shortname: 3.024_phenol--acetonitrile_1.10 geometry: NCIA_HB375x10:3.024_110 reference_value: -6.954 group: OH-N tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.024 phenol ... acetonitrile 1.25 curve: 3.024 curve_name: phenol ... acetonitrile curve_x: 1.25 shortname: 3.024_phenol--acetonitrile_1.25 geometry: NCIA_HB375x10:3.024_125 reference_value: -5.760 group: OH-N tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.024 phenol ... acetonitrile 1.50 curve: 3.024 curve_name: phenol ... acetonitrile curve_x: 1.50 shortname: 3.024_phenol--acetonitrile_1.50 geometry: NCIA_HB375x10:3.024_150 reference_value: -3.842 group: OH-N tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.024 phenol ... acetonitrile 2.00 curve: 3.024 curve_name: phenol ... acetonitrile curve_x: 2.00 shortname: 3.024_phenol--acetonitrile_2.00 geometry: NCIA_HB375x10:3.024_200 reference_value: -1.776 group: OH-N tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.025 phenol ... ammonia 0.80 curve: 3.025 curve_name: phenol ... ammonia curve_x: 0.80 shortname: 3.025_phenol--ammonia_0.80 geometry: NCIA_HB375x10:3.025_080 reference_value: -4.297 group: OH-N tags: "1HB,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.025 phenol ... ammonia 0.85 curve: 3.025 curve_name: phenol ... ammonia curve_x: 0.85 shortname: 3.025_phenol--ammonia_0.85 geometry: NCIA_HB375x10:3.025_085 reference_value: -6.920 group: OH-N tags: "1HB,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.025 phenol ... ammonia 0.90 curve: 3.025 curve_name: phenol ... ammonia curve_x: 0.90 shortname: 3.025_phenol--ammonia_0.90 geometry: NCIA_HB375x10:3.025_090 reference_value: -8.422 group: OH-N tags: "1HB,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.025 phenol ... ammonia 0.95 curve: 3.025 curve_name: phenol ... ammonia curve_x: 0.95 shortname: 3.025_phenol--ammonia_0.95 geometry: NCIA_HB375x10:3.025_095 reference_value: -9.157 group: OH-N tags: "1HB,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.025 phenol ... ammonia 1.00 curve: 3.025 curve_name: phenol ... ammonia curve_x: 1.00 shortname: 3.025_phenol--ammonia_1.00 geometry: NCIA_HB375x10:3.025_100 reference_value: -9.378 group: OH-N tags: "1HB,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.025 phenol ... ammonia 1.05 curve: 3.025 curve_name: phenol ... ammonia curve_x: 1.05 shortname: 3.025_phenol--ammonia_1.05 geometry: NCIA_HB375x10:3.025_105 reference_value: -9.259 group: OH-N tags: "1HB,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.025 phenol ... ammonia 1.10 curve: 3.025 curve_name: phenol ... ammonia curve_x: 1.10 shortname: 3.025_phenol--ammonia_1.10 geometry: NCIA_HB375x10:3.025_110 reference_value: -8.924 group: OH-N tags: "1HB,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.025 phenol ... ammonia 1.25 curve: 3.025 curve_name: phenol ... ammonia curve_x: 1.25 shortname: 3.025_phenol--ammonia_1.25 geometry: NCIA_HB375x10:3.025_125 reference_value: -7.362 group: OH-N tags: "1HB,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.025 phenol ... ammonia 1.50 curve: 3.025 curve_name: phenol ... ammonia curve_x: 1.50 shortname: 3.025_phenol--ammonia_1.50 geometry: NCIA_HB375x10:3.025_150 reference_value: -4.785 group: OH-N tags: "1HB,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.025 phenol ... ammonia 2.00 curve: 3.025 curve_name: phenol ... ammonia curve_x: 2.00 shortname: 3.025_phenol--ammonia_2.00 geometry: NCIA_HB375x10:3.025_200 reference_value: -1.991 group: OH-N tags: "1HB,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.026 phenol ... aniline 0.80 curve: 3.026 curve_name: phenol ... aniline curve_x: 0.80 shortname: 3.026_phenol--aniline_0.80 geometry: NCIA_HB375x10:3.026_080 reference_value: -3.716 group: OH-N tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.026 phenol ... aniline 0.85 curve: 3.026 curve_name: phenol ... aniline curve_x: 0.85 shortname: 3.026_phenol--aniline_0.85 geometry: NCIA_HB375x10:3.026_085 reference_value: -6.610 group: OH-N tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.026 phenol ... aniline 0.90 curve: 3.026 curve_name: phenol ... aniline curve_x: 0.90 shortname: 3.026_phenol--aniline_0.90 geometry: NCIA_HB375x10:3.026_090 reference_value: -8.266 group: OH-N tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.026 phenol ... aniline 0.95 curve: 3.026 curve_name: phenol ... aniline curve_x: 0.95 shortname: 3.026_phenol--aniline_0.95 geometry: NCIA_HB375x10:3.026_095 reference_value: -9.076 group: OH-N tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.026 phenol ... aniline 1.00 curve: 3.026 curve_name: phenol ... aniline curve_x: 1.00 shortname: 3.026_phenol--aniline_1.00 geometry: NCIA_HB375x10:3.026_100 reference_value: -9.316 group: OH-N tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.026 phenol ... aniline 1.05 curve: 3.026 curve_name: phenol ... aniline curve_x: 1.05 shortname: 3.026_phenol--aniline_1.05 geometry: NCIA_HB375x10:3.026_105 reference_value: -9.184 group: OH-N tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.026 phenol ... aniline 1.10 curve: 3.026 curve_name: phenol ... aniline curve_x: 1.10 shortname: 3.026_phenol--aniline_1.10 geometry: NCIA_HB375x10:3.026_110 reference_value: -8.819 group: OH-N tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.026 phenol ... aniline 1.25 curve: 3.026 curve_name: phenol ... aniline curve_x: 1.25 shortname: 3.026_phenol--aniline_1.25 geometry: NCIA_HB375x10:3.026_125 reference_value: -7.147 group: OH-N tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.026 phenol ... aniline 1.50 curve: 3.026 curve_name: phenol ... aniline curve_x: 1.50 shortname: 3.026_phenol--aniline_1.50 geometry: NCIA_HB375x10:3.026_150 reference_value: -4.489 group: OH-N tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.026 phenol ... aniline 2.00 curve: 3.026 curve_name: phenol ... aniline curve_x: 2.00 shortname: 3.026_phenol--aniline_2.00 geometry: NCIA_HB375x10:3.026_200 reference_value: -1.791 group: OH-N tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.027 phenol ... dimethylamine 0.80 curve: 3.027 curve_name: phenol ... dimethylamine curve_x: 0.80 shortname: 3.027_phenol--dimethylamine_0.80 geometry: NCIA_HB375x10:3.027_080 reference_value: -5.996 group: OH-N tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.027 phenol ... dimethylamine 0.85 curve: 3.027 curve_name: phenol ... dimethylamine curve_x: 0.85 shortname: 3.027_phenol--dimethylamine_0.85 geometry: NCIA_HB375x10:3.027_085 reference_value: -8.948 group: OH-N tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.027 phenol ... dimethylamine 0.90 curve: 3.027 curve_name: phenol ... dimethylamine curve_x: 0.90 shortname: 3.027_phenol--dimethylamine_0.90 geometry: NCIA_HB375x10:3.027_090 reference_value: -10.632 group: OH-N tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.027 phenol ... dimethylamine 0.95 curve: 3.027 curve_name: phenol ... dimethylamine curve_x: 0.95 shortname: 3.027_phenol--dimethylamine_0.95 geometry: NCIA_HB375x10:3.027_095 reference_value: -11.443 group: OH-N tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.027 phenol ... dimethylamine 1.00 curve: 3.027 curve_name: phenol ... dimethylamine curve_x: 1.00 shortname: 3.027_phenol--dimethylamine_1.00 geometry: NCIA_HB375x10:3.027_100 reference_value: -11.664 group: OH-N tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.027 phenol ... dimethylamine 1.05 curve: 3.027 curve_name: phenol ... dimethylamine curve_x: 1.05 shortname: 3.027_phenol--dimethylamine_1.05 geometry: NCIA_HB375x10:3.027_105 reference_value: -11.491 group: OH-N tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.027 phenol ... dimethylamine 1.10 curve: 3.027 curve_name: phenol ... dimethylamine curve_x: 1.10 shortname: 3.027_phenol--dimethylamine_1.10 geometry: NCIA_HB375x10:3.027_110 reference_value: -11.067 group: OH-N tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.027 phenol ... dimethylamine 1.25 curve: 3.027 curve_name: phenol ... dimethylamine curve_x: 1.25 shortname: 3.027_phenol--dimethylamine_1.25 geometry: NCIA_HB375x10:3.027_125 reference_value: -9.130 group: OH-N tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.027 phenol ... dimethylamine 1.50 curve: 3.027 curve_name: phenol ... dimethylamine curve_x: 1.50 shortname: 3.027_phenol--dimethylamine_1.50 geometry: NCIA_HB375x10:3.027_150 reference_value: -5.914 group: OH-N tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.027 phenol ... dimethylamine 2.00 curve: 3.027 curve_name: phenol ... dimethylamine curve_x: 2.00 shortname: 3.027_phenol--dimethylamine_2.00 geometry: NCIA_HB375x10:3.027_200 reference_value: -2.386 group: OH-N tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.028 phenol ... dimethyldiazene 0.80 curve: 3.028 curve_name: phenol ... dimethyldiazene curve_x: 0.80 shortname: 3.028_phenol--dimethyldiazene_0.80 geometry: NCIA_HB375x10:3.028_080 reference_value: -3.898 group: OH-N tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.028 phenol ... dimethyldiazene 0.85 curve: 3.028 curve_name: phenol ... dimethyldiazene curve_x: 0.85 shortname: 3.028_phenol--dimethyldiazene_0.85 geometry: NCIA_HB375x10:3.028_085 reference_value: -6.421 group: OH-N tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.028 phenol ... dimethyldiazene 0.90 curve: 3.028 curve_name: phenol ... dimethyldiazene curve_x: 0.90 shortname: 3.028_phenol--dimethyldiazene_0.90 geometry: NCIA_HB375x10:3.028_090 reference_value: -7.875 group: OH-N tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.028 phenol ... dimethyldiazene 0.95 curve: 3.028 curve_name: phenol ... dimethyldiazene curve_x: 0.95 shortname: 3.028_phenol--dimethyldiazene_0.95 geometry: NCIA_HB375x10:3.028_095 reference_value: -8.597 group: OH-N tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.028 phenol ... dimethyldiazene 1.00 curve: 3.028 curve_name: phenol ... dimethyldiazene curve_x: 1.00 shortname: 3.028_phenol--dimethyldiazene_1.00 geometry: NCIA_HB375x10:3.028_100 reference_value: -8.825 group: OH-N tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.028 phenol ... dimethyldiazene 1.05 curve: 3.028 curve_name: phenol ... dimethyldiazene curve_x: 1.05 shortname: 3.028_phenol--dimethyldiazene_1.05 geometry: NCIA_HB375x10:3.028_105 reference_value: -8.727 group: OH-N tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.028 phenol ... dimethyldiazene 1.10 curve: 3.028 curve_name: phenol ... dimethyldiazene curve_x: 1.10 shortname: 3.028_phenol--dimethyldiazene_1.10 geometry: NCIA_HB375x10:3.028_110 reference_value: -8.420 group: OH-N tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.028 phenol ... dimethyldiazene 1.25 curve: 3.028 curve_name: phenol ... dimethyldiazene curve_x: 1.25 shortname: 3.028_phenol--dimethyldiazene_1.25 geometry: NCIA_HB375x10:3.028_125 reference_value: -6.950 group: OH-N tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.028 phenol ... dimethyldiazene 1.50 curve: 3.028 curve_name: phenol ... dimethyldiazene curve_x: 1.50 shortname: 3.028_phenol--dimethyldiazene_1.50 geometry: NCIA_HB375x10:3.028_150 reference_value: -4.482 group: OH-N tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.028 phenol ... dimethyldiazene 2.00 curve: 3.028 curve_name: phenol ... dimethyldiazene curve_x: 2.00 shortname: 3.028_phenol--dimethyldiazene_2.00 geometry: NCIA_HB375x10:3.028_200 reference_value: -1.756 group: OH-N tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.029 phenol ... methylamine 0.80 curve: 3.029 curve_name: phenol ... methylamine curve_x: 0.80 shortname: 3.029_phenol--methylamine_0.80 geometry: NCIA_HB375x10:3.029_080 reference_value: -5.211 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.029 phenol ... methylamine 0.85 curve: 3.029 curve_name: phenol ... methylamine curve_x: 0.85 shortname: 3.029_phenol--methylamine_0.85 geometry: NCIA_HB375x10:3.029_085 reference_value: -8.014 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.029 phenol ... methylamine 0.90 curve: 3.029 curve_name: phenol ... methylamine curve_x: 0.90 shortname: 3.029_phenol--methylamine_0.90 geometry: NCIA_HB375x10:3.029_090 reference_value: -9.618 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.029 phenol ... methylamine 0.95 curve: 3.029 curve_name: phenol ... methylamine curve_x: 0.95 shortname: 3.029_phenol--methylamine_0.95 geometry: NCIA_HB375x10:3.029_095 reference_value: -10.398 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.029 phenol ... methylamine 1.00 curve: 3.029 curve_name: phenol ... methylamine curve_x: 1.00 shortname: 3.029_phenol--methylamine_1.00 geometry: NCIA_HB375x10:3.029_100 reference_value: -10.622 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.029 phenol ... methylamine 1.05 curve: 3.029 curve_name: phenol ... methylamine curve_x: 1.05 shortname: 3.029_phenol--methylamine_1.05 geometry: NCIA_HB375x10:3.029_105 reference_value: -10.478 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.029 phenol ... methylamine 1.10 curve: 3.029 curve_name: phenol ... methylamine curve_x: 1.10 shortname: 3.029_phenol--methylamine_1.10 geometry: NCIA_HB375x10:3.029_110 reference_value: -10.098 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.029 phenol ... methylamine 1.25 curve: 3.029 curve_name: phenol ... methylamine curve_x: 1.25 shortname: 3.029_phenol--methylamine_1.25 geometry: NCIA_HB375x10:3.029_125 reference_value: -8.343 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.029 phenol ... methylamine 1.50 curve: 3.029 curve_name: phenol ... methylamine curve_x: 1.50 shortname: 3.029_phenol--methylamine_1.50 geometry: NCIA_HB375x10:3.029_150 reference_value: -5.428 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.029 phenol ... methylamine 2.00 curve: 3.029 curve_name: phenol ... methylamine curve_x: 2.00 shortname: 3.029_phenol--methylamine_2.00 geometry: NCIA_HB375x10:3.029_200 reference_value: -2.235 group: OH-N tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.030 phenol ... methylazide 0.80 curve: 3.030 curve_name: phenol ... methylazide curve_x: 0.80 shortname: 3.030_phenol--methylazide_0.80 geometry: NCIA_HB375x10:3.030_080 reference_value: -2.689 group: OH-N tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.030 phenol ... methylazide 0.85 curve: 3.030 curve_name: phenol ... methylazide curve_x: 0.85 shortname: 3.030_phenol--methylazide_0.85 geometry: NCIA_HB375x10:3.030_085 reference_value: -4.889 group: OH-N tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.030 phenol ... methylazide 0.90 curve: 3.030 curve_name: phenol ... methylazide curve_x: 0.90 shortname: 3.030_phenol--methylazide_0.90 geometry: NCIA_HB375x10:3.030_090 reference_value: -6.131 group: OH-N tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.030 phenol ... methylazide 0.95 curve: 3.030 curve_name: phenol ... methylazide curve_x: 0.95 shortname: 3.030_phenol--methylazide_0.95 geometry: NCIA_HB375x10:3.030_095 reference_value: -6.726 group: OH-N tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.030 phenol ... methylazide 1.00 curve: 3.030 curve_name: phenol ... methylazide curve_x: 1.00 shortname: 3.030_phenol--methylazide_1.00 geometry: NCIA_HB375x10:3.030_100 reference_value: -6.891 group: OH-N tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.030 phenol ... methylazide 1.05 curve: 3.030 curve_name: phenol ... methylazide curve_x: 1.05 shortname: 3.030_phenol--methylazide_1.05 geometry: NCIA_HB375x10:3.030_105 reference_value: -6.780 group: OH-N tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.030 phenol ... methylazide 1.10 curve: 3.030 curve_name: phenol ... methylazide curve_x: 1.10 shortname: 3.030_phenol--methylazide_1.10 geometry: NCIA_HB375x10:3.030_110 reference_value: -6.497 group: OH-N tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.030 phenol ... methylazide 1.25 curve: 3.030 curve_name: phenol ... methylazide curve_x: 1.25 shortname: 3.030_phenol--methylazide_1.25 geometry: NCIA_HB375x10:3.030_125 reference_value: -5.239 group: OH-N tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.030 phenol ... methylazide 1.50 curve: 3.030 curve_name: phenol ... methylazide curve_x: 1.50 shortname: 3.030_phenol--methylazide_1.50 geometry: NCIA_HB375x10:3.030_150 reference_value: -3.262 group: OH-N tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.030 phenol ... methylazide 2.00 curve: 3.030 curve_name: phenol ... methylazide curve_x: 2.00 shortname: 3.030_phenol--methylazide_2.00 geometry: NCIA_HB375x10:3.030_200 reference_value: -1.253 group: OH-N tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.031 phenol ... methylcyanate 0.80 curve: 3.031 curve_name: phenol ... methylcyanate curve_x: 0.80 shortname: 3.031_phenol--methylcyanate_0.80 geometry: NCIA_HB375x10:3.031_080 reference_value: -5.192 group: OH-N tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.031 phenol ... methylcyanate 0.85 curve: 3.031 curve_name: phenol ... methylcyanate curve_x: 0.85 shortname: 3.031_phenol--methylcyanate_0.85 geometry: NCIA_HB375x10:3.031_085 reference_value: -7.801 group: OH-N tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.031 phenol ... methylcyanate 0.90 curve: 3.031 curve_name: phenol ... methylcyanate curve_x: 0.90 shortname: 3.031_phenol--methylcyanate_0.90 geometry: NCIA_HB375x10:3.031_090 reference_value: -9.260 group: OH-N tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.031 phenol ... methylcyanate 0.95 curve: 3.031 curve_name: phenol ... methylcyanate curve_x: 0.95 shortname: 3.031_phenol--methylcyanate_0.95 geometry: NCIA_HB375x10:3.031_095 reference_value: -9.936 group: OH-N tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.031 phenol ... methylcyanate 1.00 curve: 3.031 curve_name: phenol ... methylcyanate curve_x: 1.00 shortname: 3.031_phenol--methylcyanate_1.00 geometry: NCIA_HB375x10:3.031_100 reference_value: -10.091 group: OH-N tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.031 phenol ... methylcyanate 1.05 curve: 3.031 curve_name: phenol ... methylcyanate curve_x: 1.05 shortname: 3.031_phenol--methylcyanate_1.05 geometry: NCIA_HB375x10:3.031_105 reference_value: -9.906 group: OH-N tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.031 phenol ... methylcyanate 1.10 curve: 3.031 curve_name: phenol ... methylcyanate curve_x: 1.10 shortname: 3.031_phenol--methylcyanate_1.10 geometry: NCIA_HB375x10:3.031_110 reference_value: -9.509 group: OH-N tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.031 phenol ... methylcyanate 1.25 curve: 3.031 curve_name: phenol ... methylcyanate curve_x: 1.25 shortname: 3.031_phenol--methylcyanate_1.25 geometry: NCIA_HB375x10:3.031_125 reference_value: -7.800 group: OH-N tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.031 phenol ... methylcyanate 1.50 curve: 3.031 curve_name: phenol ... methylcyanate curve_x: 1.50 shortname: 3.031_phenol--methylcyanate_1.50 geometry: NCIA_HB375x10:3.031_150 reference_value: -5.081 group: OH-N tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.031 phenol ... methylcyanate 2.00 curve: 3.031 curve_name: phenol ... methylcyanate curve_x: 2.00 shortname: 3.031_phenol--methylcyanate_2.00 geometry: NCIA_HB375x10:3.031_200 reference_value: -2.139 group: OH-N tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.032 phenol ... N-methyl-2-propanimine 0.80 curve: 3.032 curve_name: phenol ... N-methyl-2-propanimine curve_x: 0.80 shortname: 3.032_phenol--Nmethyl2propanimine_0.80 geometry: NCIA_HB375x10:3.032_080 reference_value: -6.720 group: OH-N tags: "1HB,cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.032 phenol ... N-methyl-2-propanimine 0.85 curve: 3.032 curve_name: phenol ... N-methyl-2-propanimine curve_x: 0.85 shortname: 3.032_phenol--Nmethyl2propanimine_0.85 geometry: NCIA_HB375x10:3.032_085 reference_value: -9.828 group: OH-N tags: "1HB,cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.032 phenol ... N-methyl-2-propanimine 0.90 curve: 3.032 curve_name: phenol ... N-methyl-2-propanimine curve_x: 0.90 shortname: 3.032_phenol--Nmethyl2propanimine_0.90 geometry: NCIA_HB375x10:3.032_090 reference_value: -11.635 group: OH-N tags: "1HB,cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.032 phenol ... N-methyl-2-propanimine 0.95 curve: 3.032 curve_name: phenol ... N-methyl-2-propanimine curve_x: 0.95 shortname: 3.032_phenol--Nmethyl2propanimine_0.95 geometry: NCIA_HB375x10:3.032_095 reference_value: -12.539 group: OH-N tags: "1HB,cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.032 phenol ... N-methyl-2-propanimine 1.00 curve: 3.032 curve_name: phenol ... N-methyl-2-propanimine curve_x: 1.00 shortname: 3.032_phenol--Nmethyl2propanimine_1.00 geometry: NCIA_HB375x10:3.032_100 reference_value: -12.827 group: OH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.032 phenol ... N-methyl-2-propanimine 1.05 curve: 3.032 curve_name: phenol ... N-methyl-2-propanimine curve_x: 1.05 shortname: 3.032_phenol--Nmethyl2propanimine_1.05 geometry: NCIA_HB375x10:3.032_105 reference_value: -12.700 group: OH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.032 phenol ... N-methyl-2-propanimine 1.10 curve: 3.032 curve_name: phenol ... N-methyl-2-propanimine curve_x: 1.10 shortname: 3.032_phenol--Nmethyl2propanimine_1.10 geometry: NCIA_HB375x10:3.032_110 reference_value: -12.300 group: OH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.032 phenol ... N-methyl-2-propanimine 1.25 curve: 3.032 curve_name: phenol ... N-methyl-2-propanimine curve_x: 1.25 shortname: 3.032_phenol--Nmethyl2propanimine_1.25 geometry: NCIA_HB375x10:3.032_125 reference_value: -10.352 group: OH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.032 phenol ... N-methyl-2-propanimine 1.50 curve: 3.032 curve_name: phenol ... N-methyl-2-propanimine curve_x: 1.50 shortname: 3.032_phenol--Nmethyl2propanimine_1.50 geometry: NCIA_HB375x10:3.032_150 reference_value: -6.952 group: OH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.032 phenol ... N-methyl-2-propanimine 2.00 curve: 3.032 curve_name: phenol ... N-methyl-2-propanimine curve_x: 2.00 shortname: 3.032_phenol--Nmethyl2propanimine_2.00 geometry: NCIA_HB375x10:3.032_200 reference_value: -2.973 group: OH-N tags: "1HB,cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.033 phenol ... pyridine 0.80 curve: 3.033 curve_name: phenol ... pyridine curve_x: 0.80 shortname: 3.033_phenol--pyridine_0.80 geometry: NCIA_HB375x10:3.033_080 reference_value: -5.014 group: OH-N tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.033 phenol ... pyridine 0.85 curve: 3.033 curve_name: phenol ... pyridine curve_x: 0.85 shortname: 3.033_phenol--pyridine_0.85 geometry: NCIA_HB375x10:3.033_085 reference_value: -7.919 group: OH-N tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.033 phenol ... pyridine 0.90 curve: 3.033 curve_name: phenol ... pyridine curve_x: 0.90 shortname: 3.033_phenol--pyridine_0.90 geometry: NCIA_HB375x10:3.033_090 reference_value: -9.603 group: OH-N tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.033 phenol ... pyridine 0.95 curve: 3.033 curve_name: phenol ... pyridine curve_x: 0.95 shortname: 3.033_phenol--pyridine_0.95 geometry: NCIA_HB375x10:3.033_095 reference_value: -10.449 group: OH-N tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.033 phenol ... pyridine 1.00 curve: 3.033 curve_name: phenol ... pyridine curve_x: 1.00 shortname: 3.033_phenol--pyridine_1.00 geometry: NCIA_HB375x10:3.033_100 reference_value: -10.722 group: OH-N tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.033 phenol ... pyridine 1.05 curve: 3.033 curve_name: phenol ... pyridine curve_x: 1.05 shortname: 3.033_phenol--pyridine_1.05 geometry: NCIA_HB375x10:3.033_105 reference_value: -10.616 group: OH-N tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.033 phenol ... pyridine 1.10 curve: 3.033 curve_name: phenol ... pyridine curve_x: 1.10 shortname: 3.033_phenol--pyridine_1.10 geometry: NCIA_HB375x10:3.033_110 reference_value: -10.265 group: OH-N tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.033 phenol ... pyridine 1.25 curve: 3.033 curve_name: phenol ... pyridine curve_x: 1.25 shortname: 3.033_phenol--pyridine_1.25 geometry: NCIA_HB375x10:3.033_125 reference_value: -8.555 group: OH-N tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.033 phenol ... pyridine 1.50 curve: 3.033 curve_name: phenol ... pyridine curve_x: 1.50 shortname: 3.033_phenol--pyridine_1.50 geometry: NCIA_HB375x10:3.033_150 reference_value: -5.648 group: OH-N tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.033 phenol ... pyridine 2.00 curve: 3.033 curve_name: phenol ... pyridine curve_x: 2.00 shortname: 3.033_phenol--pyridine_2.00 geometry: NCIA_HB375x10:3.033_200 reference_value: -2.399 group: OH-N tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.034 phenol ... trimethylamine 0.80 curve: 3.034 curve_name: phenol ... trimethylamine curve_x: 0.80 shortname: 3.034_phenol--trimethylamine_0.80 geometry: NCIA_HB375x10:3.034_080 reference_value: -6.263 group: OH-N tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.034 phenol ... trimethylamine 0.85 curve: 3.034 curve_name: phenol ... trimethylamine curve_x: 0.85 shortname: 3.034_phenol--trimethylamine_0.85 geometry: NCIA_HB375x10:3.034_085 reference_value: -9.340 group: OH-N tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.034 phenol ... trimethylamine 0.90 curve: 3.034 curve_name: phenol ... trimethylamine curve_x: 0.90 shortname: 3.034_phenol--trimethylamine_0.90 geometry: NCIA_HB375x10:3.034_090 reference_value: -11.094 group: OH-N tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.034 phenol ... trimethylamine 0.95 curve: 3.034 curve_name: phenol ... trimethylamine curve_x: 0.95 shortname: 3.034_phenol--trimethylamine_0.95 geometry: NCIA_HB375x10:3.034_095 reference_value: -11.937 group: OH-N tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.034 phenol ... trimethylamine 1.00 curve: 3.034 curve_name: phenol ... trimethylamine curve_x: 1.00 shortname: 3.034_phenol--trimethylamine_1.00 geometry: NCIA_HB375x10:3.034_100 reference_value: -12.161 group: OH-N tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.034 phenol ... trimethylamine 1.05 curve: 3.034 curve_name: phenol ... trimethylamine curve_x: 1.05 shortname: 3.034_phenol--trimethylamine_1.05 geometry: NCIA_HB375x10:3.034_105 reference_value: -11.972 group: OH-N tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.034 phenol ... trimethylamine 1.10 curve: 3.034 curve_name: phenol ... trimethylamine curve_x: 1.10 shortname: 3.034_phenol--trimethylamine_1.10 geometry: NCIA_HB375x10:3.034_110 reference_value: -11.518 group: OH-N tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.034 phenol ... trimethylamine 1.25 curve: 3.034 curve_name: phenol ... trimethylamine curve_x: 1.25 shortname: 3.034_phenol--trimethylamine_1.25 geometry: NCIA_HB375x10:3.034_125 reference_value: -9.461 group: OH-N tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.034 phenol ... trimethylamine 1.50 curve: 3.034 curve_name: phenol ... trimethylamine curve_x: 1.50 shortname: 3.034_phenol--trimethylamine_1.50 geometry: NCIA_HB375x10:3.034_150 reference_value: -6.062 group: OH-N tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.034 phenol ... trimethylamine 2.00 curve: 3.034 curve_name: phenol ... trimethylamine curve_x: 2.00 shortname: 3.034_phenol--trimethylamine_2.00 geometry: NCIA_HB375x10:3.034_200 reference_value: -2.380 group: OH-N tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.035 water ... acetonitrile 0.80 curve: 3.035 curve_name: water ... acetonitrile curve_x: 0.80 shortname: 3.035_water--acetonitrile_0.80 geometry: NCIA_HB375x10:3.035_080 reference_value: -1.189 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.035 water ... acetonitrile 0.85 curve: 3.035 curve_name: water ... acetonitrile curve_x: 0.85 shortname: 3.035_water--acetonitrile_0.85 geometry: NCIA_HB375x10:3.035_085 reference_value: -3.248 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.035 water ... acetonitrile 0.90 curve: 3.035 curve_name: water ... acetonitrile curve_x: 0.90 shortname: 3.035_water--acetonitrile_0.90 geometry: NCIA_HB375x10:3.035_090 reference_value: -4.335 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.035 water ... acetonitrile 0.95 curve: 3.035 curve_name: water ... acetonitrile curve_x: 0.95 shortname: 3.035_water--acetonitrile_0.95 geometry: NCIA_HB375x10:3.035_095 reference_value: -4.800 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.035 water ... acetonitrile 1.00 curve: 3.035 curve_name: water ... acetonitrile curve_x: 1.00 shortname: 3.035_water--acetonitrile_1.00 geometry: NCIA_HB375x10:3.035_100 reference_value: -4.879 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.035 water ... acetonitrile 1.05 curve: 3.035 curve_name: water ... acetonitrile curve_x: 1.05 shortname: 3.035_water--acetonitrile_1.05 geometry: NCIA_HB375x10:3.035_105 reference_value: -4.730 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.035 water ... acetonitrile 1.10 curve: 3.035 curve_name: water ... acetonitrile curve_x: 1.10 shortname: 3.035_water--acetonitrile_1.10 geometry: NCIA_HB375x10:3.035_110 reference_value: -4.454 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.035 water ... acetonitrile 1.25 curve: 3.035 curve_name: water ... acetonitrile curve_x: 1.25 shortname: 3.035_water--acetonitrile_1.25 geometry: NCIA_HB375x10:3.035_125 reference_value: -3.414 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.035 water ... acetonitrile 1.50 curve: 3.035 curve_name: water ... acetonitrile curve_x: 1.50 shortname: 3.035_water--acetonitrile_1.50 geometry: NCIA_HB375x10:3.035_150 reference_value: -2.036 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.035 water ... acetonitrile 2.00 curve: 3.035 curve_name: water ... acetonitrile curve_x: 2.00 shortname: 3.035_water--acetonitrile_2.00 geometry: NCIA_HB375x10:3.035_200 reference_value: -0.824 group: OH-N tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.036 water ... ammonia 0.80 curve: 3.036 curve_name: water ... ammonia curve_x: 0.80 shortname: 3.036_water--ammonia_0.80 geometry: NCIA_HB375x10:3.036_080 reference_value: -2.138 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.036 water ... ammonia 0.85 curve: 3.036 curve_name: water ... ammonia curve_x: 0.85 shortname: 3.036_water--ammonia_0.85 geometry: NCIA_HB375x10:3.036_085 reference_value: -4.430 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.036 water ... ammonia 0.90 curve: 3.036 curve_name: water ... ammonia curve_x: 0.90 shortname: 3.036_water--ammonia_0.90 geometry: NCIA_HB375x10:3.036_090 reference_value: -5.739 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.036 water ... ammonia 0.95 curve: 3.036 curve_name: water ... ammonia curve_x: 0.95 shortname: 3.036_water--ammonia_0.95 geometry: NCIA_HB375x10:3.036_095 reference_value: -6.382 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.036 water ... ammonia 1.00 curve: 3.036 curve_name: water ... ammonia curve_x: 1.00 shortname: 3.036_water--ammonia_1.00 geometry: NCIA_HB375x10:3.036_100 reference_value: -6.585 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.036 water ... ammonia 1.05 curve: 3.036 curve_name: water ... ammonia curve_x: 1.05 shortname: 3.036_water--ammonia_1.05 geometry: NCIA_HB375x10:3.036_105 reference_value: -6.502 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.036 water ... ammonia 1.10 curve: 3.036 curve_name: water ... ammonia curve_x: 1.10 shortname: 3.036_water--ammonia_1.10 geometry: NCIA_HB375x10:3.036_110 reference_value: -6.242 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.036 water ... ammonia 1.25 curve: 3.036 curve_name: water ... ammonia curve_x: 1.25 shortname: 3.036_water--ammonia_1.25 geometry: NCIA_HB375x10:3.036_125 reference_value: -5.033 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.036 water ... ammonia 1.50 curve: 3.036 curve_name: water ... ammonia curve_x: 1.50 shortname: 3.036_water--ammonia_1.50 geometry: NCIA_HB375x10:3.036_150 reference_value: -3.124 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.036 water ... ammonia 2.00 curve: 3.036 curve_name: water ... ammonia curve_x: 2.00 shortname: 3.036_water--ammonia_2.00 geometry: NCIA_HB375x10:3.036_200 reference_value: -1.222 group: OH-N tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.037 water ... aniline 0.80 curve: 3.037 curve_name: water ... aniline curve_x: 0.80 shortname: 3.037_water--aniline_0.80 geometry: NCIA_HB375x10:3.037_080 reference_value: -1.562 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.037 water ... aniline 0.85 curve: 3.037 curve_name: water ... aniline curve_x: 0.85 shortname: 3.037_water--aniline_0.85 geometry: NCIA_HB375x10:3.037_085 reference_value: -3.730 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.037 water ... aniline 0.90 curve: 3.037 curve_name: water ... aniline curve_x: 0.90 shortname: 3.037_water--aniline_0.90 geometry: NCIA_HB375x10:3.037_090 reference_value: -4.967 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.037 water ... aniline 0.95 curve: 3.037 curve_name: water ... aniline curve_x: 0.95 shortname: 3.037_water--aniline_0.95 geometry: NCIA_HB375x10:3.037_095 reference_value: -5.579 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.037 water ... aniline 1.00 curve: 3.037 curve_name: water ... aniline curve_x: 1.00 shortname: 3.037_water--aniline_1.00 geometry: NCIA_HB375x10:3.037_100 reference_value: -5.776 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.037 water ... aniline 1.05 curve: 3.037 curve_name: water ... aniline curve_x: 1.05 shortname: 3.037_water--aniline_1.05 geometry: NCIA_HB375x10:3.037_105 reference_value: -5.709 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.037 water ... aniline 1.10 curve: 3.037 curve_name: water ... aniline curve_x: 1.10 shortname: 3.037_water--aniline_1.10 geometry: NCIA_HB375x10:3.037_110 reference_value: -5.479 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.037 water ... aniline 1.25 curve: 3.037 curve_name: water ... aniline curve_x: 1.25 shortname: 3.037_water--aniline_1.25 geometry: NCIA_HB375x10:3.037_125 reference_value: -4.401 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.037 water ... aniline 1.50 curve: 3.037 curve_name: water ... aniline curve_x: 1.50 shortname: 3.037_water--aniline_1.50 geometry: NCIA_HB375x10:3.037_150 reference_value: -2.727 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.037 water ... aniline 2.00 curve: 3.037 curve_name: water ... aniline curve_x: 2.00 shortname: 3.037_water--aniline_2.00 geometry: NCIA_HB375x10:3.037_200 reference_value: -1.100 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.038 water ... dimethylamine 0.80 curve: 3.038 curve_name: water ... dimethylamine curve_x: 0.80 shortname: 3.038_water--dimethylamine_0.80 geometry: NCIA_HB375x10:3.038_080 reference_value: -3.057 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.038 water ... dimethylamine 0.85 curve: 3.038 curve_name: water ... dimethylamine curve_x: 0.85 shortname: 3.038_water--dimethylamine_0.85 geometry: NCIA_HB375x10:3.038_085 reference_value: -5.588 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.038 water ... dimethylamine 0.90 curve: 3.038 curve_name: water ... dimethylamine curve_x: 0.90 shortname: 3.038_water--dimethylamine_0.90 geometry: NCIA_HB375x10:3.038_090 reference_value: -7.029 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.038 water ... dimethylamine 0.95 curve: 3.038 curve_name: water ... dimethylamine curve_x: 0.95 shortname: 3.038_water--dimethylamine_0.95 geometry: NCIA_HB375x10:3.038_095 reference_value: -7.727 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.038 water ... dimethylamine 1.00 curve: 3.038 curve_name: water ... dimethylamine curve_x: 1.00 shortname: 3.038_water--dimethylamine_1.00 geometry: NCIA_HB375x10:3.038_100 reference_value: -7.929 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.038 water ... dimethylamine 1.05 curve: 3.038 curve_name: water ... dimethylamine curve_x: 1.05 shortname: 3.038_water--dimethylamine_1.05 geometry: NCIA_HB375x10:3.038_105 reference_value: -7.808 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.038 water ... dimethylamine 1.10 curve: 3.038 curve_name: water ... dimethylamine curve_x: 1.10 shortname: 3.038_water--dimethylamine_1.10 geometry: NCIA_HB375x10:3.038_110 reference_value: -7.486 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.038 water ... dimethylamine 1.25 curve: 3.038 curve_name: water ... dimethylamine curve_x: 1.25 shortname: 3.038_water--dimethylamine_1.25 geometry: NCIA_HB375x10:3.038_125 reference_value: -6.022 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.038 water ... dimethylamine 1.50 curve: 3.038 curve_name: water ... dimethylamine curve_x: 1.50 shortname: 3.038_water--dimethylamine_1.50 geometry: NCIA_HB375x10:3.038_150 reference_value: -3.703 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.038 water ... dimethylamine 2.00 curve: 3.038 curve_name: water ... dimethylamine curve_x: 2.00 shortname: 3.038_water--dimethylamine_2.00 geometry: NCIA_HB375x10:3.038_200 reference_value: -1.381 group: OH-N tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.039 water ... dimethyldiazene 0.80 curve: 3.039 curve_name: water ... dimethyldiazene curve_x: 0.80 shortname: 3.039_water--dimethyldiazene_0.80 geometry: NCIA_HB375x10:3.039_080 reference_value: -1.590 group: OH-N tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.039 water ... dimethyldiazene 0.85 curve: 3.039 curve_name: water ... dimethyldiazene curve_x: 0.85 shortname: 3.039_water--dimethyldiazene_0.85 geometry: NCIA_HB375x10:3.039_085 reference_value: -3.804 group: OH-N tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.039 water ... dimethyldiazene 0.90 curve: 3.039 curve_name: water ... dimethyldiazene curve_x: 0.90 shortname: 3.039_water--dimethyldiazene_0.90 geometry: NCIA_HB375x10:3.039_090 reference_value: -5.079 group: OH-N tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.039 water ... dimethyldiazene 0.95 curve: 3.039 curve_name: water ... dimethyldiazene curve_x: 0.95 shortname: 3.039_water--dimethyldiazene_0.95 geometry: NCIA_HB375x10:3.039_095 reference_value: -5.719 group: OH-N tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.039 water ... dimethyldiazene 1.00 curve: 3.039 curve_name: water ... dimethyldiazene curve_x: 1.00 shortname: 3.039_water--dimethyldiazene_1.00 geometry: NCIA_HB375x10:3.039_100 reference_value: -5.935 group: OH-N tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.039 water ... dimethyldiazene 1.05 curve: 3.039 curve_name: water ... dimethyldiazene curve_x: 1.05 shortname: 3.039_water--dimethyldiazene_1.05 geometry: NCIA_HB375x10:3.039_105 reference_value: -5.877 group: OH-N tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.039 water ... dimethyldiazene 1.10 curve: 3.039 curve_name: water ... dimethyldiazene curve_x: 1.10 shortname: 3.039_water--dimethyldiazene_1.10 geometry: NCIA_HB375x10:3.039_110 reference_value: -5.646 group: OH-N tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.039 water ... dimethyldiazene 1.25 curve: 3.039 curve_name: water ... dimethyldiazene curve_x: 1.25 shortname: 3.039_water--dimethyldiazene_1.25 geometry: NCIA_HB375x10:3.039_125 reference_value: -4.531 group: OH-N tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.039 water ... dimethyldiazene 1.50 curve: 3.039 curve_name: water ... dimethyldiazene curve_x: 1.50 shortname: 3.039_water--dimethyldiazene_1.50 geometry: NCIA_HB375x10:3.039_150 reference_value: -2.743 group: OH-N tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.039 water ... dimethyldiazene 2.00 curve: 3.039 curve_name: water ... dimethyldiazene curve_x: 2.00 shortname: 3.039_water--dimethyldiazene_2.00 geometry: NCIA_HB375x10:3.039_200 reference_value: -0.969 group: OH-N tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.040 water ... methylamine 0.80 curve: 3.040 curve_name: water ... methylamine curve_x: 0.80 shortname: 3.040_water--methylamine_0.80 geometry: NCIA_HB375x10:3.040_080 reference_value: -2.777 group: OH-N tags: "1HB,s66dimer,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.040 water ... methylamine 0.85 curve: 3.040 curve_name: water ... methylamine curve_x: 0.85 shortname: 3.040_water--methylamine_0.85 geometry: NCIA_HB375x10:3.040_085 reference_value: -5.228 group: OH-N tags: "1HB,s66dimer,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.040 water ... methylamine 0.90 curve: 3.040 curve_name: water ... methylamine curve_x: 0.90 shortname: 3.040_water--methylamine_0.90 geometry: NCIA_HB375x10:3.040_090 reference_value: -6.624 group: OH-N tags: "1HB,s66dimer,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.040 water ... methylamine 0.95 curve: 3.040 curve_name: water ... methylamine curve_x: 0.95 shortname: 3.040_water--methylamine_0.95 geometry: NCIA_HB375x10:3.040_095 reference_value: -7.303 group: OH-N tags: "1HB,s66dimer,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.040 water ... methylamine 1.00 curve: 3.040 curve_name: water ... methylamine curve_x: 1.00 shortname: 3.040_water--methylamine_1.00 geometry: NCIA_HB375x10:3.040_100 reference_value: -7.504 group: OH-N tags: "1HB,s66dimer,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.040 water ... methylamine 1.05 curve: 3.040 curve_name: water ... methylamine curve_x: 1.05 shortname: 3.040_water--methylamine_1.05 geometry: NCIA_HB375x10:3.040_105 reference_value: -7.395 group: OH-N tags: "1HB,s66dimer,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.040 water ... methylamine 1.10 curve: 3.040 curve_name: water ... methylamine curve_x: 1.10 shortname: 3.040_water--methylamine_1.10 geometry: NCIA_HB375x10:3.040_110 reference_value: -7.094 group: OH-N tags: "1HB,s66dimer,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.040 water ... methylamine 1.25 curve: 3.040 curve_name: water ... methylamine curve_x: 1.25 shortname: 3.040_water--methylamine_1.25 geometry: NCIA_HB375x10:3.040_125 reference_value: -5.715 group: OH-N tags: "1HB,s66dimer,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.040 water ... methylamine 1.50 curve: 3.040 curve_name: water ... methylamine curve_x: 1.50 shortname: 3.040_water--methylamine_1.50 geometry: NCIA_HB375x10:3.040_150 reference_value: -3.535 group: OH-N tags: "1HB,s66dimer,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.040 water ... methylamine 2.00 curve: 3.040 curve_name: water ... methylamine curve_x: 2.00 shortname: 3.040_water--methylamine_2.00 geometry: NCIA_HB375x10:3.040_200 reference_value: -1.351 group: OH-N tags: "1HB,s66dimer,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.041 water ... methylazide 0.80 curve: 3.041 curve_name: water ... methylazide curve_x: 0.80 shortname: 3.041_water--methylazide_0.80 geometry: NCIA_HB375x10:3.041_080 reference_value: -0.898 group: OH-N tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.041 water ... methylazide 0.85 curve: 3.041 curve_name: water ... methylazide curve_x: 0.85 shortname: 3.041_water--methylazide_0.85 geometry: NCIA_HB375x10:3.041_085 reference_value: -2.910 group: OH-N tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.041 water ... methylazide 0.90 curve: 3.041 curve_name: water ... methylazide curve_x: 0.90 shortname: 3.041_water--methylazide_0.90 geometry: NCIA_HB375x10:3.041_090 reference_value: -4.037 group: OH-N tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.041 water ... methylazide 0.95 curve: 3.041 curve_name: water ... methylazide curve_x: 0.95 shortname: 3.041_water--methylazide_0.95 geometry: NCIA_HB375x10:3.041_095 reference_value: -4.576 group: OH-N tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.041 water ... methylazide 1.00 curve: 3.041 curve_name: water ... methylazide curve_x: 1.00 shortname: 3.041_water--methylazide_1.00 geometry: NCIA_HB375x10:3.041_100 reference_value: -4.735 group: OH-N tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.041 water ... methylazide 1.05 curve: 3.041 curve_name: water ... methylazide curve_x: 1.05 shortname: 3.041_water--methylazide_1.05 geometry: NCIA_HB375x10:3.041_105 reference_value: -4.656 group: OH-N tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.041 water ... methylazide 1.10 curve: 3.041 curve_name: water ... methylazide curve_x: 1.10 shortname: 3.041_water--methylazide_1.10 geometry: NCIA_HB375x10:3.041_110 reference_value: -4.435 group: OH-N tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.041 water ... methylazide 1.25 curve: 3.041 curve_name: water ... methylazide curve_x: 1.25 shortname: 3.041_water--methylazide_1.25 geometry: NCIA_HB375x10:3.041_125 reference_value: -3.466 group: OH-N tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.041 water ... methylazide 1.50 curve: 3.041 curve_name: water ... methylazide curve_x: 1.50 shortname: 3.041_water--methylazide_1.50 geometry: NCIA_HB375x10:3.041_150 reference_value: -2.046 group: OH-N tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.041 water ... methylazide 2.00 curve: 3.041 curve_name: water ... methylazide curve_x: 2.00 shortname: 3.041_water--methylazide_2.00 geometry: NCIA_HB375x10:3.041_200 reference_value: -0.757 group: OH-N tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.042 water ... methylcyanate 0.80 curve: 3.042 curve_name: water ... methylcyanate curve_x: 0.80 shortname: 3.042_water--methylcyanate_0.80 geometry: NCIA_HB375x10:3.042_080 reference_value: -2.867 group: OH-N tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.042 water ... methylcyanate 0.85 curve: 3.042 curve_name: water ... methylcyanate curve_x: 0.85 shortname: 3.042_water--methylcyanate_0.85 geometry: NCIA_HB375x10:3.042_085 reference_value: -4.924 group: OH-N tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.042 water ... methylcyanate 0.90 curve: 3.042 curve_name: water ... methylcyanate curve_x: 0.90 shortname: 3.042_water--methylcyanate_0.90 geometry: NCIA_HB375x10:3.042_090 reference_value: -6.054 group: OH-N tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.042 water ... methylcyanate 0.95 curve: 3.042 curve_name: water ... methylcyanate curve_x: 0.95 shortname: 3.042_water--methylcyanate_0.95 geometry: NCIA_HB375x10:3.042_095 reference_value: -6.571 group: OH-N tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.042 water ... methylcyanate 1.00 curve: 3.042 curve_name: water ... methylcyanate curve_x: 1.00 shortname: 3.042_water--methylcyanate_1.00 geometry: NCIA_HB375x10:3.042_100 reference_value: -6.690 group: OH-N tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.042 water ... methylcyanate 1.05 curve: 3.042 curve_name: water ... methylcyanate curve_x: 1.05 shortname: 3.042_water--methylcyanate_1.05 geometry: NCIA_HB375x10:3.042_105 reference_value: -6.559 group: OH-N tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.042 water ... methylcyanate 1.10 curve: 3.042 curve_name: water ... methylcyanate curve_x: 1.10 shortname: 3.042_water--methylcyanate_1.10 geometry: NCIA_HB375x10:3.042_110 reference_value: -6.277 group: OH-N tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.042 water ... methylcyanate 1.25 curve: 3.042 curve_name: water ... methylcyanate curve_x: 1.25 shortname: 3.042_water--methylcyanate_1.25 geometry: NCIA_HB375x10:3.042_125 reference_value: -5.084 group: OH-N tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.042 water ... methylcyanate 1.50 curve: 3.042 curve_name: water ... methylcyanate curve_x: 1.50 shortname: 3.042_water--methylcyanate_1.50 geometry: NCIA_HB375x10:3.042_150 reference_value: -3.241 group: OH-N tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.042 water ... methylcyanate 2.00 curve: 3.042 curve_name: water ... methylcyanate curve_x: 2.00 shortname: 3.042_water--methylcyanate_2.00 geometry: NCIA_HB375x10:3.042_200 reference_value: -1.330 group: OH-N tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.043 water ... N-methyl-2-propanimine 0.80 curve: 3.043 curve_name: water ... N-methyl-2-propanimine curve_x: 0.80 shortname: 3.043_water--Nmethyl2propanimine_0.80 geometry: NCIA_HB375x10:3.043_080 reference_value: -3.189 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.043 water ... N-methyl-2-propanimine 0.85 curve: 3.043 curve_name: water ... N-methyl-2-propanimine curve_x: 0.85 shortname: 3.043_water--Nmethyl2propanimine_0.85 geometry: NCIA_HB375x10:3.043_085 reference_value: -5.847 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.043 water ... N-methyl-2-propanimine 0.90 curve: 3.043 curve_name: water ... N-methyl-2-propanimine curve_x: 0.90 shortname: 3.043_water--Nmethyl2propanimine_0.90 geometry: NCIA_HB375x10:3.043_090 reference_value: -7.390 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.043 water ... N-methyl-2-propanimine 0.95 curve: 3.043 curve_name: water ... N-methyl-2-propanimine curve_x: 0.95 shortname: 3.043_water--Nmethyl2propanimine_0.95 geometry: NCIA_HB375x10:3.043_095 reference_value: -8.168 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.043 water ... N-methyl-2-propanimine 1.00 curve: 3.043 curve_name: water ... N-methyl-2-propanimine curve_x: 1.00 shortname: 3.043_water--Nmethyl2propanimine_1.00 geometry: NCIA_HB375x10:3.043_100 reference_value: -8.432 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.043 water ... N-methyl-2-propanimine 1.05 curve: 3.043 curve_name: water ... N-methyl-2-propanimine curve_x: 1.05 shortname: 3.043_water--Nmethyl2propanimine_1.05 geometry: NCIA_HB375x10:3.043_105 reference_value: -8.355 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.043 water ... N-methyl-2-propanimine 1.10 curve: 3.043 curve_name: water ... N-methyl-2-propanimine curve_x: 1.10 shortname: 3.043_water--Nmethyl2propanimine_1.10 geometry: NCIA_HB375x10:3.043_110 reference_value: -8.060 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.043 water ... N-methyl-2-propanimine 1.25 curve: 3.043 curve_name: water ... N-methyl-2-propanimine curve_x: 1.25 shortname: 3.043_water--Nmethyl2propanimine_1.25 geometry: NCIA_HB375x10:3.043_125 reference_value: -6.610 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.043 water ... N-methyl-2-propanimine 1.50 curve: 3.043 curve_name: water ... N-methyl-2-propanimine curve_x: 1.50 shortname: 3.043_water--Nmethyl2propanimine_1.50 geometry: NCIA_HB375x10:3.043_150 reference_value: -4.193 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.043 water ... N-methyl-2-propanimine 2.00 curve: 3.043 curve_name: water ... N-methyl-2-propanimine curve_x: 2.00 shortname: 3.043_water--Nmethyl2propanimine_2.00 geometry: NCIA_HB375x10:3.043_200 reference_value: -1.642 group: OH-N tags: "1HB,s66mono,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.044 water ... pyridine 0.80 curve: 3.044 curve_name: water ... pyridine curve_x: 0.80 shortname: 3.044_water--pyridine_0.80 geometry: NCIA_HB375x10:3.044_080 reference_value: -2.162 group: OH-N tags: "1HB,s66dimer,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.044 water ... pyridine 0.85 curve: 3.044 curve_name: water ... pyridine curve_x: 0.85 shortname: 3.044_water--pyridine_0.85 geometry: NCIA_HB375x10:3.044_085 reference_value: -4.659 group: OH-N tags: "1HB,s66dimer,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.044 water ... pyridine 0.90 curve: 3.044 curve_name: water ... pyridine curve_x: 0.90 shortname: 3.044_water--pyridine_0.90 geometry: NCIA_HB375x10:3.044_090 reference_value: -6.103 group: OH-N tags: "1HB,s66dimer,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.044 water ... pyridine 0.95 curve: 3.044 curve_name: water ... pyridine curve_x: 0.95 shortname: 3.044_water--pyridine_0.95 geometry: NCIA_HB375x10:3.044_095 reference_value: -6.833 group: OH-N tags: "1HB,s66dimer,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.044 water ... pyridine 1.00 curve: 3.044 curve_name: water ... pyridine curve_x: 1.00 shortname: 3.044_water--pyridine_1.00 geometry: NCIA_HB375x10:3.044_100 reference_value: -7.085 group: OH-N tags: "1HB,s66dimer,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.044 water ... pyridine 1.05 curve: 3.044 curve_name: water ... pyridine curve_x: 1.05 shortname: 3.044_water--pyridine_1.05 geometry: NCIA_HB375x10:3.044_105 reference_value: -7.024 group: OH-N tags: "1HB,s66dimer,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.044 water ... pyridine 1.10 curve: 3.044 curve_name: water ... pyridine curve_x: 1.10 shortname: 3.044_water--pyridine_1.10 geometry: NCIA_HB375x10:3.044_110 reference_value: -6.768 group: OH-N tags: "1HB,s66dimer,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.044 water ... pyridine 1.25 curve: 3.044 curve_name: water ... pyridine curve_x: 1.25 shortname: 3.044_water--pyridine_1.25 geometry: NCIA_HB375x10:3.044_125 reference_value: -5.504 group: OH-N tags: "1HB,s66dimer,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.044 water ... pyridine 1.50 curve: 3.044 curve_name: water ... pyridine curve_x: 1.50 shortname: 3.044_water--pyridine_1.50 geometry: NCIA_HB375x10:3.044_150 reference_value: -3.454 group: OH-N tags: "1HB,s66dimer,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.044 water ... pyridine 2.00 curve: 3.044 curve_name: water ... pyridine curve_x: 2.00 shortname: 3.044_water--pyridine_2.00 geometry: NCIA_HB375x10:3.044_200 reference_value: -1.372 group: OH-N tags: "1HB,s66dimer,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.045 water ... trimethylamine 0.80 curve: 3.045 curve_name: water ... trimethylamine curve_x: 0.80 shortname: 3.045_water--trimethylamine_0.80 geometry: NCIA_HB375x10:3.045_080 reference_value: -3.096 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.045 water ... trimethylamine 0.85 curve: 3.045 curve_name: water ... trimethylamine curve_x: 0.85 shortname: 3.045_water--trimethylamine_0.85 geometry: NCIA_HB375x10:3.045_085 reference_value: -5.644 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.045 water ... trimethylamine 0.90 curve: 3.045 curve_name: water ... trimethylamine curve_x: 0.90 shortname: 3.045_water--trimethylamine_0.90 geometry: NCIA_HB375x10:3.045_090 reference_value: -7.097 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.045 water ... trimethylamine 0.95 curve: 3.045 curve_name: water ... trimethylamine curve_x: 0.95 shortname: 3.045_water--trimethylamine_0.95 geometry: NCIA_HB375x10:3.045_095 reference_value: -7.804 group: OH-N tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.045 water ... trimethylamine 1.00 curve: 3.045 curve_name: water ... trimethylamine curve_x: 1.00 shortname: 3.045_water--trimethylamine_1.00 geometry: NCIA_HB375x10:3.045_100 reference_value: -8.010 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.045 water ... trimethylamine 1.05 curve: 3.045 curve_name: water ... trimethylamine curve_x: 1.05 shortname: 3.045_water--trimethylamine_1.05 geometry: NCIA_HB375x10:3.045_105 reference_value: -7.891 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.045 water ... trimethylamine 1.10 curve: 3.045 curve_name: water ... trimethylamine curve_x: 1.10 shortname: 3.045_water--trimethylamine_1.10 geometry: NCIA_HB375x10:3.045_110 reference_value: -7.566 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.045 water ... trimethylamine 1.25 curve: 3.045 curve_name: water ... trimethylamine curve_x: 1.25 shortname: 3.045_water--trimethylamine_1.25 geometry: NCIA_HB375x10:3.045_125 reference_value: -6.086 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.045 water ... trimethylamine 1.50 curve: 3.045 curve_name: water ... trimethylamine curve_x: 1.50 shortname: 3.045_water--trimethylamine_1.50 geometry: NCIA_HB375x10:3.045_150 reference_value: -3.728 group: OH-N tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.045 water ... trimethylamine 2.00 curve: 3.045 curve_name: water ... trimethylamine curve_x: 2.00 shortname: 3.045_water--trimethylamine_2.00 geometry: NCIA_HB375x10:3.045_200 reference_value: -1.362 group: OH-N tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.001 1H-pyrrole ... acetonitrile 0.80 curve: 4.001 curve_name: 1H-pyrrole ... acetonitrile curve_x: 0.80 shortname: 4.001_1Hpyrrole--acetonitrile_0.80 geometry: NCIA_HB375x10:4.001_080 reference_value: -1.942 group: NH-N tags: "1HB,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.001 1H-pyrrole ... acetonitrile 0.85 curve: 4.001 curve_name: 1H-pyrrole ... acetonitrile curve_x: 0.85 shortname: 4.001_1Hpyrrole--acetonitrile_0.85 geometry: NCIA_HB375x10:4.001_085 reference_value: -3.982 group: NH-N tags: "1HB,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.001 1H-pyrrole ... acetonitrile 0.90 curve: 4.001 curve_name: 1H-pyrrole ... acetonitrile curve_x: 0.90 shortname: 4.001_1Hpyrrole--acetonitrile_0.90 geometry: NCIA_HB375x10:4.001_090 reference_value: -5.126 group: NH-N tags: "1HB,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.001 1H-pyrrole ... acetonitrile 0.95 curve: 4.001 curve_name: 1H-pyrrole ... acetonitrile curve_x: 0.95 shortname: 4.001_1Hpyrrole--acetonitrile_0.95 geometry: NCIA_HB375x10:4.001_095 reference_value: -5.673 group: NH-N tags: "1HB,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.001 1H-pyrrole ... acetonitrile 1.00 curve: 4.001 curve_name: 1H-pyrrole ... acetonitrile curve_x: 1.00 shortname: 4.001_1Hpyrrole--acetonitrile_1.00 geometry: NCIA_HB375x10:4.001_100 reference_value: -5.832 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.001 1H-pyrrole ... acetonitrile 1.05 curve: 4.001 curve_name: 1H-pyrrole ... acetonitrile curve_x: 1.05 shortname: 4.001_1Hpyrrole--acetonitrile_1.05 geometry: NCIA_HB375x10:4.001_105 reference_value: -5.746 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.001 1H-pyrrole ... acetonitrile 1.10 curve: 4.001 curve_name: 1H-pyrrole ... acetonitrile curve_x: 1.10 shortname: 4.001_1Hpyrrole--acetonitrile_1.10 geometry: NCIA_HB375x10:4.001_110 reference_value: -5.514 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.001 1H-pyrrole ... acetonitrile 1.25 curve: 4.001 curve_name: 1H-pyrrole ... acetonitrile curve_x: 1.25 shortname: 4.001_1Hpyrrole--acetonitrile_1.25 geometry: NCIA_HB375x10:4.001_125 reference_value: -4.492 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.001 1H-pyrrole ... acetonitrile 1.50 curve: 4.001 curve_name: 1H-pyrrole ... acetonitrile curve_x: 1.50 shortname: 4.001_1Hpyrrole--acetonitrile_1.50 geometry: NCIA_HB375x10:4.001_150 reference_value: -2.945 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.001 1H-pyrrole ... acetonitrile 2.00 curve: 4.001 curve_name: 1H-pyrrole ... acetonitrile curve_x: 2.00 shortname: 4.001_1Hpyrrole--acetonitrile_2.00 geometry: NCIA_HB375x10:4.001_200 reference_value: -1.382 group: NH-N tags: "1HB,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.002 1H-pyrrole ... ammonia 0.80 curve: 4.002 curve_name: 1H-pyrrole ... ammonia curve_x: 0.80 shortname: 4.002_1Hpyrrole--ammonia_0.80 geometry: NCIA_HB375x10:4.002_080 reference_value: -2.579 group: NH-N tags: "1HB,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.002 1H-pyrrole ... ammonia 0.85 curve: 4.002 curve_name: 1H-pyrrole ... ammonia curve_x: 0.85 shortname: 4.002_1Hpyrrole--ammonia_0.85 geometry: NCIA_HB375x10:4.002_085 reference_value: -4.808 group: NH-N tags: "1HB,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.002 1H-pyrrole ... ammonia 0.90 curve: 4.002 curve_name: 1H-pyrrole ... ammonia curve_x: 0.90 shortname: 4.002_1Hpyrrole--ammonia_0.90 geometry: NCIA_HB375x10:4.002_090 reference_value: -6.075 group: NH-N tags: "1HB,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.002 1H-pyrrole ... ammonia 0.95 curve: 4.002 curve_name: 1H-pyrrole ... ammonia curve_x: 0.95 shortname: 4.002_1Hpyrrole--ammonia_0.95 geometry: NCIA_HB375x10:4.002_095 reference_value: -6.691 group: NH-N tags: "1HB,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.002 1H-pyrrole ... ammonia 1.00 curve: 4.002 curve_name: 1H-pyrrole ... ammonia curve_x: 1.00 shortname: 4.002_1Hpyrrole--ammonia_1.00 geometry: NCIA_HB375x10:4.002_100 reference_value: -6.872 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.002 1H-pyrrole ... ammonia 1.05 curve: 4.002 curve_name: 1H-pyrrole ... ammonia curve_x: 1.05 shortname: 4.002_1Hpyrrole--ammonia_1.05 geometry: NCIA_HB375x10:4.002_105 reference_value: -6.773 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.002 1H-pyrrole ... ammonia 1.10 curve: 4.002 curve_name: 1H-pyrrole ... ammonia curve_x: 1.10 shortname: 4.002_1Hpyrrole--ammonia_1.10 geometry: NCIA_HB375x10:4.002_110 reference_value: -6.499 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.002 1H-pyrrole ... ammonia 1.25 curve: 4.002 curve_name: 1H-pyrrole ... ammonia curve_x: 1.25 shortname: 4.002_1Hpyrrole--ammonia_1.25 geometry: NCIA_HB375x10:4.002_125 reference_value: -5.261 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.002 1H-pyrrole ... ammonia 1.50 curve: 4.002 curve_name: 1H-pyrrole ... ammonia curve_x: 1.50 shortname: 4.002_1Hpyrrole--ammonia_1.50 geometry: NCIA_HB375x10:4.002_150 reference_value: -3.321 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.002 1H-pyrrole ... ammonia 2.00 curve: 4.002 curve_name: 1H-pyrrole ... ammonia curve_x: 2.00 shortname: 4.002_1Hpyrrole--ammonia_2.00 geometry: NCIA_HB375x10:4.002_200 reference_value: -1.367 group: NH-N tags: "1HB,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.003 1H-pyrrole ... aniline 0.80 curve: 4.003 curve_name: 1H-pyrrole ... aniline curve_x: 0.80 shortname: 4.003_1Hpyrrole--aniline_0.80 geometry: NCIA_HB375x10:4.003_080 reference_value: -2.594 group: NH-N tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.003 1H-pyrrole ... aniline 0.85 curve: 4.003 curve_name: 1H-pyrrole ... aniline curve_x: 0.85 shortname: 4.003_1Hpyrrole--aniline_0.85 geometry: NCIA_HB375x10:4.003_085 reference_value: -5.063 group: NH-N tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.003 1H-pyrrole ... aniline 0.90 curve: 4.003 curve_name: 1H-pyrrole ... aniline curve_x: 0.90 shortname: 4.003_1Hpyrrole--aniline_0.90 geometry: NCIA_HB375x10:4.003_090 reference_value: -6.427 group: NH-N tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.003 1H-pyrrole ... aniline 0.95 curve: 4.003 curve_name: 1H-pyrrole ... aniline curve_x: 0.95 shortname: 4.003_1Hpyrrole--aniline_0.95 geometry: NCIA_HB375x10:4.003_095 reference_value: -7.050 group: NH-N tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.003 1H-pyrrole ... aniline 1.00 curve: 4.003 curve_name: 1H-pyrrole ... aniline curve_x: 1.00 shortname: 4.003_1Hpyrrole--aniline_1.00 geometry: NCIA_HB375x10:4.003_100 reference_value: -7.190 group: NH-N tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.003 1H-pyrrole ... aniline 1.05 curve: 4.003 curve_name: 1H-pyrrole ... aniline curve_x: 1.05 shortname: 4.003_1Hpyrrole--aniline_1.05 geometry: NCIA_HB375x10:4.003_105 reference_value: -7.026 group: NH-N tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.003 1H-pyrrole ... aniline 1.10 curve: 4.003 curve_name: 1H-pyrrole ... aniline curve_x: 1.10 shortname: 4.003_1Hpyrrole--aniline_1.10 geometry: NCIA_HB375x10:4.003_110 reference_value: -6.680 group: NH-N tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.003 1H-pyrrole ... aniline 1.25 curve: 4.003 curve_name: 1H-pyrrole ... aniline curve_x: 1.25 shortname: 4.003_1Hpyrrole--aniline_1.25 geometry: NCIA_HB375x10:4.003_125 reference_value: -5.260 group: NH-N tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.003 1H-pyrrole ... aniline 1.50 curve: 4.003 curve_name: 1H-pyrrole ... aniline curve_x: 1.50 shortname: 4.003_1Hpyrrole--aniline_1.50 geometry: NCIA_HB375x10:4.003_150 reference_value: -3.206 group: NH-N tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.003 1H-pyrrole ... aniline 2.00 curve: 4.003 curve_name: 1H-pyrrole ... aniline curve_x: 2.00 shortname: 4.003_1Hpyrrole--aniline_2.00 geometry: NCIA_HB375x10:4.003_200 reference_value: -1.287 group: NH-N tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.004 1H-pyrrole ... dimethylamine 0.80 curve: 4.004 curve_name: 1H-pyrrole ... dimethylamine curve_x: 0.80 shortname: 4.004_1Hpyrrole--dimethylamine_0.80 geometry: NCIA_HB375x10:4.004_080 reference_value: -3.567 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.004 1H-pyrrole ... dimethylamine 0.85 curve: 4.004 curve_name: 1H-pyrrole ... dimethylamine curve_x: 0.85 shortname: 4.004_1Hpyrrole--dimethylamine_0.85 geometry: NCIA_HB375x10:4.004_085 reference_value: -6.078 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.004 1H-pyrrole ... dimethylamine 0.90 curve: 4.004 curve_name: 1H-pyrrole ... dimethylamine curve_x: 0.90 shortname: 4.004_1Hpyrrole--dimethylamine_0.90 geometry: NCIA_HB375x10:4.004_090 reference_value: -7.503 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.004 1H-pyrrole ... dimethylamine 0.95 curve: 4.004 curve_name: 1H-pyrrole ... dimethylamine curve_x: 0.95 shortname: 4.004_1Hpyrrole--dimethylamine_0.95 geometry: NCIA_HB375x10:4.004_095 reference_value: -8.187 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.004 1H-pyrrole ... dimethylamine 1.00 curve: 4.004 curve_name: 1H-pyrrole ... dimethylamine curve_x: 1.00 shortname: 4.004_1Hpyrrole--dimethylamine_1.00 geometry: NCIA_HB375x10:4.004_100 reference_value: -8.373 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.004 1H-pyrrole ... dimethylamine 1.05 curve: 4.004 curve_name: 1H-pyrrole ... dimethylamine curve_x: 1.05 shortname: 4.004_1Hpyrrole--dimethylamine_1.05 geometry: NCIA_HB375x10:4.004_105 reference_value: -8.234 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.004 1H-pyrrole ... dimethylamine 1.10 curve: 4.004 curve_name: 1H-pyrrole ... dimethylamine curve_x: 1.10 shortname: 4.004_1Hpyrrole--dimethylamine_1.10 geometry: NCIA_HB375x10:4.004_110 reference_value: -7.892 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.004 1H-pyrrole ... dimethylamine 1.25 curve: 4.004 curve_name: 1H-pyrrole ... dimethylamine curve_x: 1.25 shortname: 4.004_1Hpyrrole--dimethylamine_1.25 geometry: NCIA_HB375x10:4.004_125 reference_value: -6.371 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.004 1H-pyrrole ... dimethylamine 1.50 curve: 4.004 curve_name: 1H-pyrrole ... dimethylamine curve_x: 1.50 shortname: 4.004_1Hpyrrole--dimethylamine_1.50 geometry: NCIA_HB375x10:4.004_150 reference_value: -3.973 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.004 1H-pyrrole ... dimethylamine 2.00 curve: 4.004 curve_name: 1H-pyrrole ... dimethylamine curve_x: 2.00 shortname: 4.004_1Hpyrrole--dimethylamine_2.00 geometry: NCIA_HB375x10:4.004_200 reference_value: -1.551 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.005 1H-pyrrole ... dimethyldiazene 0.80 curve: 4.005 curve_name: 1H-pyrrole ... dimethyldiazene curve_x: 0.80 shortname: 4.005_1Hpyrrole--dimethyldiazene_0.80 geometry: NCIA_HB375x10:4.005_080 reference_value: -1.958 group: NH-N tags: "1HB,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.005 1H-pyrrole ... dimethyldiazene 0.85 curve: 4.005 curve_name: 1H-pyrrole ... dimethyldiazene curve_x: 0.85 shortname: 4.005_1Hpyrrole--dimethyldiazene_0.85 geometry: NCIA_HB375x10:4.005_085 reference_value: -4.138 group: NH-N tags: "1HB,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.005 1H-pyrrole ... dimethyldiazene 0.90 curve: 4.005 curve_name: 1H-pyrrole ... dimethyldiazene curve_x: 0.90 shortname: 4.005_1Hpyrrole--dimethyldiazene_0.90 geometry: NCIA_HB375x10:4.005_090 reference_value: -5.389 group: NH-N tags: "1HB,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.005 1H-pyrrole ... dimethyldiazene 0.95 curve: 4.005 curve_name: 1H-pyrrole ... dimethyldiazene curve_x: 0.95 shortname: 4.005_1Hpyrrole--dimethyldiazene_0.95 geometry: NCIA_HB375x10:4.005_095 reference_value: -6.009 group: NH-N tags: "1HB,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.005 1H-pyrrole ... dimethyldiazene 1.00 curve: 4.005 curve_name: 1H-pyrrole ... dimethyldiazene curve_x: 1.00 shortname: 4.005_1Hpyrrole--dimethyldiazene_1.00 geometry: NCIA_HB375x10:4.005_100 reference_value: -6.208 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.005 1H-pyrrole ... dimethyldiazene 1.05 curve: 4.005 curve_name: 1H-pyrrole ... dimethyldiazene curve_x: 1.05 shortname: 4.005_1Hpyrrole--dimethyldiazene_1.05 geometry: NCIA_HB375x10:4.005_105 reference_value: -6.135 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.005 1H-pyrrole ... dimethyldiazene 1.10 curve: 4.005 curve_name: 1H-pyrrole ... dimethyldiazene curve_x: 1.10 shortname: 4.005_1Hpyrrole--dimethyldiazene_1.10 geometry: NCIA_HB375x10:4.005_110 reference_value: -5.892 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.005 1H-pyrrole ... dimethyldiazene 1.25 curve: 4.005 curve_name: 1H-pyrrole ... dimethyldiazene curve_x: 1.25 shortname: 4.005_1Hpyrrole--dimethyldiazene_1.25 geometry: NCIA_HB375x10:4.005_125 reference_value: -4.744 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.005 1H-pyrrole ... dimethyldiazene 1.50 curve: 4.005 curve_name: 1H-pyrrole ... dimethyldiazene curve_x: 1.50 shortname: 4.005_1Hpyrrole--dimethyldiazene_1.50 geometry: NCIA_HB375x10:4.005_150 reference_value: -2.915 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.005 1H-pyrrole ... dimethyldiazene 2.00 curve: 4.005 curve_name: 1H-pyrrole ... dimethyldiazene curve_x: 2.00 shortname: 4.005_1Hpyrrole--dimethyldiazene_2.00 geometry: NCIA_HB375x10:4.005_200 reference_value: -1.080 group: NH-N tags: "1HB,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.006 1H-pyrrole ... methylamine 0.80 curve: 4.006 curve_name: 1H-pyrrole ... methylamine curve_x: 0.80 shortname: 4.006_1Hpyrrole--methylamine_0.80 geometry: NCIA_HB375x10:4.006_080 reference_value: -3.117 group: NH-N tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.006 1H-pyrrole ... methylamine 0.85 curve: 4.006 curve_name: 1H-pyrrole ... methylamine curve_x: 0.85 shortname: 4.006_1Hpyrrole--methylamine_0.85 geometry: NCIA_HB375x10:4.006_085 reference_value: -5.537 group: NH-N tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.006 1H-pyrrole ... methylamine 0.90 curve: 4.006 curve_name: 1H-pyrrole ... methylamine curve_x: 0.90 shortname: 4.006_1Hpyrrole--methylamine_0.90 geometry: NCIA_HB375x10:4.006_090 reference_value: -6.913 group: NH-N tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.006 1H-pyrrole ... methylamine 0.95 curve: 4.006 curve_name: 1H-pyrrole ... methylamine curve_x: 0.95 shortname: 4.006_1Hpyrrole--methylamine_0.95 geometry: NCIA_HB375x10:4.006_095 reference_value: -7.577 group: NH-N tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.006 1H-pyrrole ... methylamine 1.00 curve: 4.006 curve_name: 1H-pyrrole ... methylamine curve_x: 1.00 shortname: 4.006_1Hpyrrole--methylamine_1.00 geometry: NCIA_HB375x10:4.006_100 reference_value: -7.767 group: NH-N tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.006 1H-pyrrole ... methylamine 1.05 curve: 4.006 curve_name: 1H-pyrrole ... methylamine curve_x: 1.05 shortname: 4.006_1Hpyrrole--methylamine_1.05 geometry: NCIA_HB375x10:4.006_105 reference_value: -7.647 group: NH-N tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.006 1H-pyrrole ... methylamine 1.10 curve: 4.006 curve_name: 1H-pyrrole ... methylamine curve_x: 1.10 shortname: 4.006_1Hpyrrole--methylamine_1.10 geometry: NCIA_HB375x10:4.006_110 reference_value: -7.336 group: NH-N tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.006 1H-pyrrole ... methylamine 1.25 curve: 4.006 curve_name: 1H-pyrrole ... methylamine curve_x: 1.25 shortname: 4.006_1Hpyrrole--methylamine_1.25 geometry: NCIA_HB375x10:4.006_125 reference_value: -5.933 group: NH-N tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.006 1H-pyrrole ... methylamine 1.50 curve: 4.006 curve_name: 1H-pyrrole ... methylamine curve_x: 1.50 shortname: 4.006_1Hpyrrole--methylamine_1.50 geometry: NCIA_HB375x10:4.006_150 reference_value: -3.725 group: NH-N tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.006 1H-pyrrole ... methylamine 2.00 curve: 4.006 curve_name: 1H-pyrrole ... methylamine curve_x: 2.00 shortname: 4.006_1Hpyrrole--methylamine_2.00 geometry: NCIA_HB375x10:4.006_200 reference_value: -1.496 group: NH-N tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.007 1H-pyrrole ... methylcyanate 0.80 curve: 4.007 curve_name: 1H-pyrrole ... methylcyanate curve_x: 0.80 shortname: 4.007_1Hpyrrole--methylcyanate_0.80 geometry: NCIA_HB375x10:4.007_080 reference_value: -3.311 group: NH-N tags: "1HB,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.007 1H-pyrrole ... methylcyanate 0.85 curve: 4.007 curve_name: 1H-pyrrole ... methylcyanate curve_x: 0.85 shortname: 4.007_1Hpyrrole--methylcyanate_0.85 geometry: NCIA_HB375x10:4.007_085 reference_value: -6.160 group: NH-N tags: "1HB,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.007 1H-pyrrole ... methylcyanate 0.90 curve: 4.007 curve_name: 1H-pyrrole ... methylcyanate curve_x: 0.90 shortname: 4.007_1Hpyrrole--methylcyanate_0.90 geometry: NCIA_HB375x10:4.007_090 reference_value: -7.704 group: NH-N tags: "1HB,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.007 1H-pyrrole ... methylcyanate 0.95 curve: 4.007 curve_name: 1H-pyrrole ... methylcyanate curve_x: 0.95 shortname: 4.007_1Hpyrrole--methylcyanate_0.95 geometry: NCIA_HB375x10:4.007_095 reference_value: -8.387 group: NH-N tags: "1HB,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.007 1H-pyrrole ... methylcyanate 1.00 curve: 4.007 curve_name: 1H-pyrrole ... methylcyanate curve_x: 1.00 shortname: 4.007_1Hpyrrole--methylcyanate_1.00 geometry: NCIA_HB375x10:4.007_100 reference_value: -8.513 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.007 1H-pyrrole ... methylcyanate 1.05 curve: 4.007 curve_name: 1H-pyrrole ... methylcyanate curve_x: 1.05 shortname: 4.007_1Hpyrrole--methylcyanate_1.05 geometry: NCIA_HB375x10:4.007_105 reference_value: -8.296 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.007 1H-pyrrole ... methylcyanate 1.10 curve: 4.007 curve_name: 1H-pyrrole ... methylcyanate curve_x: 1.10 shortname: 4.007_1Hpyrrole--methylcyanate_1.10 geometry: NCIA_HB375x10:4.007_110 reference_value: -7.878 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.007 1H-pyrrole ... methylcyanate 1.25 curve: 4.007 curve_name: 1H-pyrrole ... methylcyanate curve_x: 1.25 shortname: 4.007_1Hpyrrole--methylcyanate_1.25 geometry: NCIA_HB375x10:4.007_125 reference_value: -6.212 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.007 1H-pyrrole ... methylcyanate 1.50 curve: 4.007 curve_name: 1H-pyrrole ... methylcyanate curve_x: 1.50 shortname: 4.007_1Hpyrrole--methylcyanate_1.50 geometry: NCIA_HB375x10:4.007_150 reference_value: -3.814 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.007 1H-pyrrole ... methylcyanate 2.00 curve: 4.007 curve_name: 1H-pyrrole ... methylcyanate curve_x: 2.00 shortname: 4.007_1Hpyrrole--methylcyanate_2.00 geometry: NCIA_HB375x10:4.007_200 reference_value: -1.518 group: NH-N tags: "1HB,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.008 1H-pyrrole ... N-methyl-2-propanimine 0.80 curve: 4.008 curve_name: 1H-pyrrole ... N-methyl-2-propanimine curve_x: 0.80 shortname: 4.008_1Hpyrrole--Nmethyl2propanimine_0.80 geometry: NCIA_HB375x10:4.008_080 reference_value: -4.018 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.008 1H-pyrrole ... N-methyl-2-propanimine 0.85 curve: 4.008 curve_name: 1H-pyrrole ... N-methyl-2-propanimine curve_x: 0.85 shortname: 4.008_1Hpyrrole--Nmethyl2propanimine_0.85 geometry: NCIA_HB375x10:4.008_085 reference_value: -6.668 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.008 1H-pyrrole ... N-methyl-2-propanimine 0.90 curve: 4.008 curve_name: 1H-pyrrole ... N-methyl-2-propanimine curve_x: 0.90 shortname: 4.008_1Hpyrrole--Nmethyl2propanimine_0.90 geometry: NCIA_HB375x10:4.008_090 reference_value: -8.205 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.008 1H-pyrrole ... N-methyl-2-propanimine 0.95 curve: 4.008 curve_name: 1H-pyrrole ... N-methyl-2-propanimine curve_x: 0.95 shortname: 4.008_1Hpyrrole--Nmethyl2propanimine_0.95 geometry: NCIA_HB375x10:4.008_095 reference_value: -8.977 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.008 1H-pyrrole ... N-methyl-2-propanimine 1.00 curve: 4.008 curve_name: 1H-pyrrole ... N-methyl-2-propanimine curve_x: 1.00 shortname: 4.008_1Hpyrrole--Nmethyl2propanimine_1.00 geometry: NCIA_HB375x10:4.008_100 reference_value: -9.228 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.008 1H-pyrrole ... N-methyl-2-propanimine 1.05 curve: 4.008 curve_name: 1H-pyrrole ... N-methyl-2-propanimine curve_x: 1.05 shortname: 4.008_1Hpyrrole--Nmethyl2propanimine_1.05 geometry: NCIA_HB375x10:4.008_105 reference_value: -9.133 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.008 1H-pyrrole ... N-methyl-2-propanimine 1.10 curve: 4.008 curve_name: 1H-pyrrole ... N-methyl-2-propanimine curve_x: 1.10 shortname: 4.008_1Hpyrrole--Nmethyl2propanimine_1.10 geometry: NCIA_HB375x10:4.008_110 reference_value: -8.814 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.008 1H-pyrrole ... N-methyl-2-propanimine 1.25 curve: 4.008 curve_name: 1H-pyrrole ... N-methyl-2-propanimine curve_x: 1.25 shortname: 4.008_1Hpyrrole--Nmethyl2propanimine_1.25 geometry: NCIA_HB375x10:4.008_125 reference_value: -7.279 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.008 1H-pyrrole ... N-methyl-2-propanimine 1.50 curve: 4.008 curve_name: 1H-pyrrole ... N-methyl-2-propanimine curve_x: 1.50 shortname: 4.008_1Hpyrrole--Nmethyl2propanimine_1.50 geometry: NCIA_HB375x10:4.008_150 reference_value: -4.713 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.008 1H-pyrrole ... N-methyl-2-propanimine 2.00 curve: 4.008 curve_name: 1H-pyrrole ... N-methyl-2-propanimine curve_x: 2.00 shortname: 4.008_1Hpyrrole--Nmethyl2propanimine_2.00 geometry: NCIA_HB375x10:4.008_200 reference_value: -1.947 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.009 1H-pyrrole ... pyridine 0.80 curve: 4.009 curve_name: 1H-pyrrole ... pyridine curve_x: 0.80 shortname: 4.009_1Hpyrrole--pyridine_0.80 geometry: NCIA_HB375x10:4.009_080 reference_value: -3.033 group: NH-N tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.009 1H-pyrrole ... pyridine 0.85 curve: 4.009 curve_name: 1H-pyrrole ... pyridine curve_x: 0.85 shortname: 4.009_1Hpyrrole--pyridine_0.85 geometry: NCIA_HB375x10:4.009_085 reference_value: -5.534 group: NH-N tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.009 1H-pyrrole ... pyridine 0.90 curve: 4.009 curve_name: 1H-pyrrole ... pyridine curve_x: 0.90 shortname: 4.009_1Hpyrrole--pyridine_0.90 geometry: NCIA_HB375x10:4.009_090 reference_value: -6.976 group: NH-N tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.009 1H-pyrrole ... pyridine 0.95 curve: 4.009 curve_name: 1H-pyrrole ... pyridine curve_x: 0.95 shortname: 4.009_1Hpyrrole--pyridine_0.95 geometry: NCIA_HB375x10:4.009_095 reference_value: -7.692 group: NH-N tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.009 1H-pyrrole ... pyridine 1.00 curve: 4.009 curve_name: 1H-pyrrole ... pyridine curve_x: 1.00 shortname: 4.009_1Hpyrrole--pyridine_1.00 geometry: NCIA_HB375x10:4.009_100 reference_value: -7.920 group: NH-N tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.009 1H-pyrrole ... pyridine 1.05 curve: 4.009 curve_name: 1H-pyrrole ... pyridine curve_x: 1.05 shortname: 4.009_1Hpyrrole--pyridine_1.05 geometry: NCIA_HB375x10:4.009_105 reference_value: -7.829 group: NH-N tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.009 1H-pyrrole ... pyridine 1.10 curve: 4.009 curve_name: 1H-pyrrole ... pyridine curve_x: 1.10 shortname: 4.009_1Hpyrrole--pyridine_1.10 geometry: NCIA_HB375x10:4.009_110 reference_value: -7.536 group: NH-N tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.009 1H-pyrrole ... pyridine 1.25 curve: 4.009 curve_name: 1H-pyrrole ... pyridine curve_x: 1.25 shortname: 4.009_1Hpyrrole--pyridine_1.25 geometry: NCIA_HB375x10:4.009_125 reference_value: -6.157 group: NH-N tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.009 1H-pyrrole ... pyridine 1.50 curve: 4.009 curve_name: 1H-pyrrole ... pyridine curve_x: 1.50 shortname: 4.009_1Hpyrrole--pyridine_1.50 geometry: NCIA_HB375x10:4.009_150 reference_value: -3.937 group: NH-N tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.009 1H-pyrrole ... pyridine 2.00 curve: 4.009 curve_name: 1H-pyrrole ... pyridine curve_x: 2.00 shortname: 4.009_1Hpyrrole--pyridine_2.00 geometry: NCIA_HB375x10:4.009_200 reference_value: -1.646 group: NH-N tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.010 1H-pyrrole ... trimethylamine 0.80 curve: 4.010 curve_name: 1H-pyrrole ... trimethylamine curve_x: 0.80 shortname: 4.010_1Hpyrrole--trimethylamine_0.80 geometry: NCIA_HB375x10:4.010_080 reference_value: -3.590 group: NH-N tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.010 1H-pyrrole ... trimethylamine 0.85 curve: 4.010 curve_name: 1H-pyrrole ... trimethylamine curve_x: 0.85 shortname: 4.010_1Hpyrrole--trimethylamine_0.85 geometry: NCIA_HB375x10:4.010_085 reference_value: -6.119 group: NH-N tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.010 1H-pyrrole ... trimethylamine 0.90 curve: 4.010 curve_name: 1H-pyrrole ... trimethylamine curve_x: 0.90 shortname: 4.010_1Hpyrrole--trimethylamine_0.90 geometry: NCIA_HB375x10:4.010_090 reference_value: -7.564 group: NH-N tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.010 1H-pyrrole ... trimethylamine 0.95 curve: 4.010 curve_name: 1H-pyrrole ... trimethylamine curve_x: 0.95 shortname: 4.010_1Hpyrrole--trimethylamine_0.95 geometry: NCIA_HB375x10:4.010_095 reference_value: -8.266 group: NH-N tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.010 1H-pyrrole ... trimethylamine 1.00 curve: 4.010 curve_name: 1H-pyrrole ... trimethylamine curve_x: 1.00 shortname: 4.010_1Hpyrrole--trimethylamine_1.00 geometry: NCIA_HB375x10:4.010_100 reference_value: -8.469 group: NH-N tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.010 1H-pyrrole ... trimethylamine 1.05 curve: 4.010 curve_name: 1H-pyrrole ... trimethylamine curve_x: 1.05 shortname: 4.010_1Hpyrrole--trimethylamine_1.05 geometry: NCIA_HB375x10:4.010_105 reference_value: -8.343 group: NH-N tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.010 1H-pyrrole ... trimethylamine 1.10 curve: 4.010 curve_name: 1H-pyrrole ... trimethylamine curve_x: 1.10 shortname: 4.010_1Hpyrrole--trimethylamine_1.10 geometry: NCIA_HB375x10:4.010_110 reference_value: -8.009 group: NH-N tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.010 1H-pyrrole ... trimethylamine 1.25 curve: 4.010 curve_name: 1H-pyrrole ... trimethylamine curve_x: 1.25 shortname: 4.010_1Hpyrrole--trimethylamine_1.25 geometry: NCIA_HB375x10:4.010_125 reference_value: -6.486 group: NH-N tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.010 1H-pyrrole ... trimethylamine 1.50 curve: 4.010 curve_name: 1H-pyrrole ... trimethylamine curve_x: 1.50 shortname: 4.010_1Hpyrrole--trimethylamine_1.50 geometry: NCIA_HB375x10:4.010_150 reference_value: -4.048 group: NH-N tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.010 1H-pyrrole ... trimethylamine 2.00 curve: 4.010 curve_name: 1H-pyrrole ... trimethylamine curve_x: 2.00 shortname: 4.010_1Hpyrrole--trimethylamine_2.00 geometry: NCIA_HB375x10:4.010_200 reference_value: -1.553 group: NH-N tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.011 ammonia ... ammonia 0.80 curve: 4.011 curve_name: ammonia ... ammonia curve_x: 0.80 shortname: 4.011_ammonia--ammonia_0.80 geometry: NCIA_HB375x10:4.011_080 reference_value: -0.097 group: NH-N tags: "1HB,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.011 ammonia ... ammonia 0.85 curve: 4.011 curve_name: ammonia ... ammonia curve_x: 0.85 shortname: 4.011_ammonia--ammonia_0.85 geometry: NCIA_HB375x10:4.011_085 reference_value: -1.694 group: NH-N tags: "1HB,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.011 ammonia ... ammonia 0.90 curve: 4.011 curve_name: ammonia ... ammonia curve_x: 0.90 shortname: 4.011_ammonia--ammonia_0.90 geometry: NCIA_HB375x10:4.011_090 reference_value: -2.585 group: NH-N tags: "1HB,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.011 ammonia ... ammonia 0.95 curve: 4.011 curve_name: ammonia ... ammonia curve_x: 0.95 shortname: 4.011_ammonia--ammonia_0.95 geometry: NCIA_HB375x10:4.011_095 reference_value: -3.016 group: NH-N tags: "1HB,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.011 ammonia ... ammonia 1.00 curve: 4.011 curve_name: ammonia ... ammonia curve_x: 1.00 shortname: 4.011_ammonia--ammonia_1.00 geometry: NCIA_HB375x10:4.011_100 reference_value: -3.153 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.011 ammonia ... ammonia 1.05 curve: 4.011 curve_name: ammonia ... ammonia curve_x: 1.05 shortname: 4.011_ammonia--ammonia_1.05 geometry: NCIA_HB375x10:4.011_105 reference_value: -3.107 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.011 ammonia ... ammonia 1.10 curve: 4.011 curve_name: ammonia ... ammonia curve_x: 1.10 shortname: 4.011_ammonia--ammonia_1.10 geometry: NCIA_HB375x10:4.011_110 reference_value: -2.955 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.011 ammonia ... ammonia 1.25 curve: 4.011 curve_name: ammonia ... ammonia curve_x: 1.25 shortname: 4.011_ammonia--ammonia_1.25 geometry: NCIA_HB375x10:4.011_125 reference_value: -2.278 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.011 ammonia ... ammonia 1.50 curve: 4.011 curve_name: ammonia ... ammonia curve_x: 1.50 shortname: 4.011_ammonia--ammonia_1.50 geometry: NCIA_HB375x10:4.011_150 reference_value: -1.306 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.011 ammonia ... ammonia 2.00 curve: 4.011 curve_name: ammonia ... ammonia curve_x: 2.00 shortname: 4.011_ammonia--ammonia_2.00 geometry: NCIA_HB375x10:4.011_200 reference_value: -0.460 group: NH-N tags: "1HB,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.012 ammonia ... dimethylamine 0.80 curve: 4.012 curve_name: ammonia ... dimethylamine curve_x: 0.80 shortname: 4.012_ammonia--dimethylamine_0.80 geometry: NCIA_HB375x10:4.012_080 reference_value: -0.480 group: NH-N tags: "1HB,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.012 ammonia ... dimethylamine 0.85 curve: 4.012 curve_name: ammonia ... dimethylamine curve_x: 0.85 shortname: 4.012_ammonia--dimethylamine_0.85 geometry: NCIA_HB375x10:4.012_085 reference_value: -2.241 group: NH-N tags: "1HB,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.012 ammonia ... dimethylamine 0.90 curve: 4.012 curve_name: ammonia ... dimethylamine curve_x: 0.90 shortname: 4.012_ammonia--dimethylamine_0.90 geometry: NCIA_HB375x10:4.012_090 reference_value: -3.228 group: NH-N tags: "1HB,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.012 ammonia ... dimethylamine 0.95 curve: 4.012 curve_name: ammonia ... dimethylamine curve_x: 0.95 shortname: 4.012_ammonia--dimethylamine_0.95 geometry: NCIA_HB375x10:4.012_095 reference_value: -3.703 group: NH-N tags: "1HB,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.012 ammonia ... dimethylamine 1.00 curve: 4.012 curve_name: ammonia ... dimethylamine curve_x: 1.00 shortname: 4.012_ammonia--dimethylamine_1.00 geometry: NCIA_HB375x10:4.012_100 reference_value: -3.846 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.012 ammonia ... dimethylamine 1.05 curve: 4.012 curve_name: ammonia ... dimethylamine curve_x: 1.05 shortname: 4.012_ammonia--dimethylamine_1.05 geometry: NCIA_HB375x10:4.012_105 reference_value: -3.782 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.012 ammonia ... dimethylamine 1.10 curve: 4.012 curve_name: ammonia ... dimethylamine curve_x: 1.10 shortname: 4.012_ammonia--dimethylamine_1.10 geometry: NCIA_HB375x10:4.012_110 reference_value: -3.595 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.012 ammonia ... dimethylamine 1.25 curve: 4.012 curve_name: ammonia ... dimethylamine curve_x: 1.25 shortname: 4.012_ammonia--dimethylamine_1.25 geometry: NCIA_HB375x10:4.012_125 reference_value: -2.771 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.012 ammonia ... dimethylamine 1.50 curve: 4.012 curve_name: ammonia ... dimethylamine curve_x: 1.50 shortname: 4.012_ammonia--dimethylamine_1.50 geometry: NCIA_HB375x10:4.012_150 reference_value: -1.575 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.012 ammonia ... dimethylamine 2.00 curve: 4.012 curve_name: ammonia ... dimethylamine curve_x: 2.00 shortname: 4.012_ammonia--dimethylamine_2.00 geometry: NCIA_HB375x10:4.012_200 reference_value: -0.527 group: NH-N tags: "1HB,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.013 ammonia ... dimethyldiazene 0.80 curve: 4.013 curve_name: ammonia ... dimethyldiazene curve_x: 0.80 shortname: 4.013_ammonia--dimethyldiazene_0.80 geometry: NCIA_HB375x10:4.013_080 reference_value: -0.135 group: NH-N tags: "1HB,cluster020,cluster050,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.013 ammonia ... dimethyldiazene 0.85 curve: 4.013 curve_name: ammonia ... dimethyldiazene curve_x: 0.85 shortname: 4.013_ammonia--dimethyldiazene_0.85 geometry: NCIA_HB375x10:4.013_085 reference_value: -1.762 group: NH-N tags: "1HB,cluster020,cluster050,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.013 ammonia ... dimethyldiazene 0.90 curve: 4.013 curve_name: ammonia ... dimethyldiazene curve_x: 0.90 shortname: 4.013_ammonia--dimethyldiazene_0.90 geometry: NCIA_HB375x10:4.013_090 reference_value: -2.685 group: NH-N tags: "1HB,cluster020,cluster050,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.013 ammonia ... dimethyldiazene 0.95 curve: 4.013 curve_name: ammonia ... dimethyldiazene curve_x: 0.95 shortname: 4.013_ammonia--dimethyldiazene_0.95 geometry: NCIA_HB375x10:4.013_095 reference_value: -3.141 group: NH-N tags: "1HB,cluster020,cluster050,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.013 ammonia ... dimethyldiazene 1.00 curve: 4.013 curve_name: ammonia ... dimethyldiazene curve_x: 1.00 shortname: 4.013_ammonia--dimethyldiazene_1.00 geometry: NCIA_HB375x10:4.013_100 reference_value: -3.295 group: NH-N tags: "1HB,cluster020,cluster050,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.013 ammonia ... dimethyldiazene 1.05 curve: 4.013 curve_name: ammonia ... dimethyldiazene curve_x: 1.05 shortname: 4.013_ammonia--dimethyldiazene_1.05 geometry: NCIA_HB375x10:4.013_105 reference_value: -3.258 group: NH-N tags: "1HB,cluster020,cluster050,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.013 ammonia ... dimethyldiazene 1.10 curve: 4.013 curve_name: ammonia ... dimethyldiazene curve_x: 1.10 shortname: 4.013_ammonia--dimethyldiazene_1.10 geometry: NCIA_HB375x10:4.013_110 reference_value: -3.106 group: NH-N tags: "1HB,cluster020,cluster050,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.013 ammonia ... dimethyldiazene 1.25 curve: 4.013 curve_name: ammonia ... dimethyldiazene curve_x: 1.25 shortname: 4.013_ammonia--dimethyldiazene_1.25 geometry: NCIA_HB375x10:4.013_125 reference_value: -2.398 group: NH-N tags: "1HB,cluster020,cluster050,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.013 ammonia ... dimethyldiazene 1.50 curve: 4.013 curve_name: ammonia ... dimethyldiazene curve_x: 1.50 shortname: 4.013_ammonia--dimethyldiazene_1.50 geometry: NCIA_HB375x10:4.013_150 reference_value: -1.346 group: NH-N tags: "1HB,cluster020,cluster050,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.013 ammonia ... dimethyldiazene 2.00 curve: 4.013 curve_name: ammonia ... dimethyldiazene curve_x: 2.00 shortname: 4.013_ammonia--dimethyldiazene_2.00 geometry: NCIA_HB375x10:4.013_200 reference_value: -0.423 group: NH-N tags: "1HB,cluster020,cluster050,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.014 ammonia ... methylamine 0.80 curve: 4.014 curve_name: ammonia ... methylamine curve_x: 0.80 shortname: 4.014_ammonia--methylamine_0.80 geometry: NCIA_HB375x10:4.014_080 reference_value: -0.496 group: NH-N tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.014 ammonia ... methylamine 0.85 curve: 4.014 curve_name: ammonia ... methylamine curve_x: 0.85 shortname: 4.014_ammonia--methylamine_0.85 geometry: NCIA_HB375x10:4.014_085 reference_value: -2.254 group: NH-N tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.014 ammonia ... methylamine 0.90 curve: 4.014 curve_name: ammonia ... methylamine curve_x: 0.90 shortname: 4.014_ammonia--methylamine_0.90 geometry: NCIA_HB375x10:4.014_090 reference_value: -3.231 group: NH-N tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.014 ammonia ... methylamine 0.95 curve: 4.014 curve_name: ammonia ... methylamine curve_x: 0.95 shortname: 4.014_ammonia--methylamine_0.95 geometry: NCIA_HB375x10:4.014_095 reference_value: -3.692 group: NH-N tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.014 ammonia ... methylamine 1.00 curve: 4.014 curve_name: ammonia ... methylamine curve_x: 1.00 shortname: 4.014_ammonia--methylamine_1.00 geometry: NCIA_HB375x10:4.014_100 reference_value: -3.822 group: NH-N tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.014 ammonia ... methylamine 1.05 curve: 4.014 curve_name: ammonia ... methylamine curve_x: 1.05 shortname: 4.014_ammonia--methylamine_1.05 geometry: NCIA_HB375x10:4.014_105 reference_value: -3.747 group: NH-N tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.014 ammonia ... methylamine 1.10 curve: 4.014 curve_name: ammonia ... methylamine curve_x: 1.10 shortname: 4.014_ammonia--methylamine_1.10 geometry: NCIA_HB375x10:4.014_110 reference_value: -3.553 group: NH-N tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.014 ammonia ... methylamine 1.25 curve: 4.014 curve_name: ammonia ... methylamine curve_x: 1.25 shortname: 4.014_ammonia--methylamine_1.25 geometry: NCIA_HB375x10:4.014_125 reference_value: -2.721 group: NH-N tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.014 ammonia ... methylamine 1.50 curve: 4.014 curve_name: ammonia ... methylamine curve_x: 1.50 shortname: 4.014_ammonia--methylamine_1.50 geometry: NCIA_HB375x10:4.014_150 reference_value: -1.540 group: NH-N tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.014 ammonia ... methylamine 2.00 curve: 4.014 curve_name: ammonia ... methylamine curve_x: 2.00 shortname: 4.014_ammonia--methylamine_2.00 geometry: NCIA_HB375x10:4.014_200 reference_value: -0.520 group: NH-N tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.015 ammonia ... N-methyl-2-propanimine 0.80 curve: 4.015 curve_name: ammonia ... N-methyl-2-propanimine curve_x: 0.80 shortname: 4.015_ammonia--Nmethyl2propanimine_0.80 geometry: NCIA_HB375x10:4.015_080 reference_value: -0.813 group: NH-N tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.015 ammonia ... N-methyl-2-propanimine 0.85 curve: 4.015 curve_name: ammonia ... N-methyl-2-propanimine curve_x: 0.85 shortname: 4.015_ammonia--Nmethyl2propanimine_0.85 geometry: NCIA_HB375x10:4.015_085 reference_value: -2.742 group: NH-N tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.015 ammonia ... N-methyl-2-propanimine 0.90 curve: 4.015 curve_name: ammonia ... N-methyl-2-propanimine curve_x: 0.90 shortname: 4.015_ammonia--Nmethyl2propanimine_0.90 geometry: NCIA_HB375x10:4.015_090 reference_value: -3.851 group: NH-N tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.015 ammonia ... N-methyl-2-propanimine 0.95 curve: 4.015 curve_name: ammonia ... N-methyl-2-propanimine curve_x: 0.95 shortname: 4.015_ammonia--Nmethyl2propanimine_0.95 geometry: NCIA_HB375x10:4.015_095 reference_value: -4.407 group: NH-N tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.015 ammonia ... N-methyl-2-propanimine 1.00 curve: 4.015 curve_name: ammonia ... N-methyl-2-propanimine curve_x: 1.00 shortname: 4.015_ammonia--Nmethyl2propanimine_1.00 geometry: NCIA_HB375x10:4.015_100 reference_value: -4.598 group: NH-N tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.015 ammonia ... N-methyl-2-propanimine 1.05 curve: 4.015 curve_name: ammonia ... N-methyl-2-propanimine curve_x: 1.05 shortname: 4.015_ammonia--Nmethyl2propanimine_1.05 geometry: NCIA_HB375x10:4.015_105 reference_value: -4.553 group: NH-N tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.015 ammonia ... N-methyl-2-propanimine 1.10 curve: 4.015 curve_name: ammonia ... N-methyl-2-propanimine curve_x: 1.10 shortname: 4.015_ammonia--Nmethyl2propanimine_1.10 geometry: NCIA_HB375x10:4.015_110 reference_value: -4.364 group: NH-N tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.015 ammonia ... N-methyl-2-propanimine 1.25 curve: 4.015 curve_name: ammonia ... N-methyl-2-propanimine curve_x: 1.25 shortname: 4.015_ammonia--Nmethyl2propanimine_1.25 geometry: NCIA_HB375x10:4.015_125 reference_value: -3.452 group: NH-N tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.015 ammonia ... N-methyl-2-propanimine 1.50 curve: 4.015 curve_name: ammonia ... N-methyl-2-propanimine curve_x: 1.50 shortname: 4.015_ammonia--Nmethyl2propanimine_1.50 geometry: NCIA_HB375x10:4.015_150 reference_value: -2.034 group: NH-N tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.015 ammonia ... N-methyl-2-propanimine 2.00 curve: 4.015 curve_name: ammonia ... N-methyl-2-propanimine curve_x: 2.00 shortname: 4.015_ammonia--Nmethyl2propanimine_2.00 geometry: NCIA_HB375x10:4.015_200 reference_value: -0.705 group: NH-N tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.016 ammonia ... pyridine 0.80 curve: 4.016 curve_name: ammonia ... pyridine curve_x: 0.80 shortname: 4.016_ammonia--pyridine_0.80 geometry: NCIA_HB375x10:4.016_080 reference_value: -0.624 group: NH-N tags: "1HB,s66mono,cluster020,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.016 ammonia ... pyridine 0.85 curve: 4.016 curve_name: ammonia ... pyridine curve_x: 0.85 shortname: 4.016_ammonia--pyridine_0.85 geometry: NCIA_HB375x10:4.016_085 reference_value: -2.614 group: NH-N tags: "1HB,s66mono,cluster020,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.016 ammonia ... pyridine 0.90 curve: 4.016 curve_name: ammonia ... pyridine curve_x: 0.90 shortname: 4.016_ammonia--pyridine_0.90 geometry: NCIA_HB375x10:4.016_090 reference_value: -3.712 group: NH-N tags: "1HB,s66mono,cluster020,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.016 ammonia ... pyridine 0.95 curve: 4.016 curve_name: ammonia ... pyridine curve_x: 0.95 shortname: 4.016_ammonia--pyridine_0.95 geometry: NCIA_HB375x10:4.016_095 reference_value: -4.221 group: NH-N tags: "1HB,s66mono,cluster020,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.016 ammonia ... pyridine 1.00 curve: 4.016 curve_name: ammonia ... pyridine curve_x: 1.00 shortname: 4.016_ammonia--pyridine_1.00 geometry: NCIA_HB375x10:4.016_100 reference_value: -4.356 group: NH-N tags: "1HB,s66mono,cluster020,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.016 ammonia ... pyridine 1.05 curve: 4.016 curve_name: ammonia ... pyridine curve_x: 1.05 shortname: 4.016_ammonia--pyridine_1.05 geometry: NCIA_HB375x10:4.016_105 reference_value: -4.259 group: NH-N tags: "1HB,s66mono,cluster020,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.016 ammonia ... pyridine 1.10 curve: 4.016 curve_name: ammonia ... pyridine curve_x: 1.10 shortname: 4.016_ammonia--pyridine_1.10 geometry: NCIA_HB375x10:4.016_110 reference_value: -4.029 group: NH-N tags: "1HB,s66mono,cluster020,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.016 ammonia ... pyridine 1.25 curve: 4.016 curve_name: ammonia ... pyridine curve_x: 1.25 shortname: 4.016_ammonia--pyridine_1.25 geometry: NCIA_HB375x10:4.016_125 reference_value: -3.072 group: NH-N tags: "1HB,s66mono,cluster020,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.016 ammonia ... pyridine 1.50 curve: 4.016 curve_name: ammonia ... pyridine curve_x: 1.50 shortname: 4.016_ammonia--pyridine_1.50 geometry: NCIA_HB375x10:4.016_150 reference_value: -1.739 group: NH-N tags: "1HB,s66mono,cluster020,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.016 ammonia ... pyridine 2.00 curve: 4.016 curve_name: ammonia ... pyridine curve_x: 2.00 shortname: 4.016_ammonia--pyridine_2.00 geometry: NCIA_HB375x10:4.016_200 reference_value: -0.594 group: NH-N tags: "1HB,s66mono,cluster020,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.017 ammonia ... trimethylamine 0.80 curve: 4.017 curve_name: ammonia ... trimethylamine curve_x: 0.80 shortname: 4.017_ammonia--trimethylamine_0.80 geometry: NCIA_HB375x10:4.017_080 reference_value: -0.825 group: NH-N tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.017 ammonia ... trimethylamine 0.85 curve: 4.017 curve_name: ammonia ... trimethylamine curve_x: 0.85 shortname: 4.017_ammonia--trimethylamine_0.85 geometry: NCIA_HB375x10:4.017_085 reference_value: -2.688 group: NH-N tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.017 ammonia ... trimethylamine 0.90 curve: 4.017 curve_name: ammonia ... trimethylamine curve_x: 0.90 shortname: 4.017_ammonia--trimethylamine_0.90 geometry: NCIA_HB375x10:4.017_090 reference_value: -3.720 group: NH-N tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.017 ammonia ... trimethylamine 0.95 curve: 4.017 curve_name: ammonia ... trimethylamine curve_x: 0.95 shortname: 4.017_ammonia--trimethylamine_0.95 geometry: NCIA_HB375x10:4.017_095 reference_value: -4.200 group: NH-N tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.017 ammonia ... trimethylamine 1.00 curve: 4.017 curve_name: ammonia ... trimethylamine curve_x: 1.00 shortname: 4.017_ammonia--trimethylamine_1.00 geometry: NCIA_HB375x10:4.017_100 reference_value: -4.325 group: NH-N tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.017 ammonia ... trimethylamine 1.05 curve: 4.017 curve_name: ammonia ... trimethylamine curve_x: 1.05 shortname: 4.017_ammonia--trimethylamine_1.05 geometry: NCIA_HB375x10:4.017_105 reference_value: -4.227 group: NH-N tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.017 ammonia ... trimethylamine 1.10 curve: 4.017 curve_name: ammonia ... trimethylamine curve_x: 1.10 shortname: 4.017_ammonia--trimethylamine_1.10 geometry: NCIA_HB375x10:4.017_110 reference_value: -4.000 group: NH-N tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.017 ammonia ... trimethylamine 1.25 curve: 4.017 curve_name: ammonia ... trimethylamine curve_x: 1.25 shortname: 4.017_ammonia--trimethylamine_1.25 geometry: NCIA_HB375x10:4.017_125 reference_value: -3.048 group: NH-N tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.017 ammonia ... trimethylamine 1.50 curve: 4.017 curve_name: ammonia ... trimethylamine curve_x: 1.50 shortname: 4.017_ammonia--trimethylamine_1.50 geometry: NCIA_HB375x10:4.017_150 reference_value: -1.702 group: NH-N tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.017 ammonia ... trimethylamine 2.00 curve: 4.017 curve_name: ammonia ... trimethylamine curve_x: 2.00 shortname: 4.017_ammonia--trimethylamine_2.00 geometry: NCIA_HB375x10:4.017_200 reference_value: -0.545 group: NH-N tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.018 aniline ... ammonia 0.80 curve: 4.018 curve_name: aniline ... ammonia curve_x: 0.80 shortname: 4.018_aniline--ammonia_0.80 geometry: NCIA_HB375x10:4.018_080 reference_value: -1.507 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.018 aniline ... ammonia 0.85 curve: 4.018 curve_name: aniline ... ammonia curve_x: 0.85 shortname: 4.018_aniline--ammonia_0.85 geometry: NCIA_HB375x10:4.018_085 reference_value: -3.448 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.018 aniline ... ammonia 0.90 curve: 4.018 curve_name: aniline ... ammonia curve_x: 0.90 shortname: 4.018_aniline--ammonia_0.90 geometry: NCIA_HB375x10:4.018_090 reference_value: -4.554 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.018 aniline ... ammonia 0.95 curve: 4.018 curve_name: aniline ... ammonia curve_x: 0.95 shortname: 4.018_aniline--ammonia_0.95 geometry: NCIA_HB375x10:4.018_095 reference_value: -5.098 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.018 aniline ... ammonia 1.00 curve: 4.018 curve_name: aniline ... ammonia curve_x: 1.00 shortname: 4.018_aniline--ammonia_1.00 geometry: NCIA_HB375x10:4.018_100 reference_value: -5.272 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.018 aniline ... ammonia 1.05 curve: 4.018 curve_name: aniline ... ammonia curve_x: 1.05 shortname: 4.018_aniline--ammonia_1.05 geometry: NCIA_HB375x10:4.018_105 reference_value: -5.208 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.018 aniline ... ammonia 1.10 curve: 4.018 curve_name: aniline ... ammonia curve_x: 1.10 shortname: 4.018_aniline--ammonia_1.10 geometry: NCIA_HB375x10:4.018_110 reference_value: -4.998 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.018 aniline ... ammonia 1.25 curve: 4.018 curve_name: aniline ... ammonia curve_x: 1.25 shortname: 4.018_aniline--ammonia_1.25 geometry: NCIA_HB375x10:4.018_125 reference_value: -4.022 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.018 aniline ... ammonia 1.50 curve: 4.018 curve_name: aniline ... ammonia curve_x: 1.50 shortname: 4.018_aniline--ammonia_1.50 geometry: NCIA_HB375x10:4.018_150 reference_value: -2.495 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.018 aniline ... ammonia 2.00 curve: 4.018 curve_name: aniline ... ammonia curve_x: 2.00 shortname: 4.018_aniline--ammonia_2.00 geometry: NCIA_HB375x10:4.018_200 reference_value: -0.979 group: NH-N tags: "1HB,cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.019 aniline ... aniline 0.80 curve: 4.019 curve_name: aniline ... aniline curve_x: 0.80 shortname: 4.019_aniline--aniline_0.80 geometry: NCIA_HB375x10:4.019_080 reference_value: -1.321 group: NH-N tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.019 aniline ... aniline 0.85 curve: 4.019 curve_name: aniline ... aniline curve_x: 0.85 shortname: 4.019_aniline--aniline_0.85 geometry: NCIA_HB375x10:4.019_085 reference_value: -3.935 group: NH-N tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.019 aniline ... aniline 0.90 curve: 4.019 curve_name: aniline ... aniline curve_x: 0.90 shortname: 4.019_aniline--aniline_0.90 geometry: NCIA_HB375x10:4.019_090 reference_value: -5.388 group: NH-N tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.019 aniline ... aniline 0.95 curve: 4.019 curve_name: aniline ... aniline curve_x: 0.95 shortname: 4.019_aniline--aniline_0.95 geometry: NCIA_HB375x10:4.019_095 reference_value: -6.070 group: NH-N tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.019 aniline ... aniline 1.00 curve: 4.019 curve_name: aniline ... aniline curve_x: 1.00 shortname: 4.019_aniline--aniline_1.00 geometry: NCIA_HB375x10:4.019_100 reference_value: -6.252 group: NH-N tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.019 aniline ... aniline 1.05 curve: 4.019 curve_name: aniline ... aniline curve_x: 1.05 shortname: 4.019_aniline--aniline_1.05 geometry: NCIA_HB375x10:4.019_105 reference_value: -6.120 group: NH-N tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.019 aniline ... aniline 1.10 curve: 4.019 curve_name: aniline ... aniline curve_x: 1.10 shortname: 4.019_aniline--aniline_1.10 geometry: NCIA_HB375x10:4.019_110 reference_value: -5.805 group: NH-N tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.019 aniline ... aniline 1.25 curve: 4.019 curve_name: aniline ... aniline curve_x: 1.25 shortname: 4.019_aniline--aniline_1.25 geometry: NCIA_HB375x10:4.019_125 reference_value: -4.480 group: NH-N tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.019 aniline ... aniline 1.50 curve: 4.019 curve_name: aniline ... aniline curve_x: 1.50 shortname: 4.019_aniline--aniline_1.50 geometry: NCIA_HB375x10:4.019_150 reference_value: -2.598 group: NH-N tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.019 aniline ... aniline 2.00 curve: 4.019 curve_name: aniline ... aniline curve_x: 2.00 shortname: 4.019_aniline--aniline_2.00 geometry: NCIA_HB375x10:4.019_200 reference_value: -0.938 group: NH-N tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.020 aniline ... dimethylamine 0.80 curve: 4.020 curve_name: aniline ... dimethylamine curve_x: 0.80 shortname: 4.020_aniline--dimethylamine_0.80 geometry: NCIA_HB375x10:4.020_080 reference_value: -2.182 group: NH-N tags: "1HB,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.020 aniline ... dimethylamine 0.85 curve: 4.020 curve_name: aniline ... dimethylamine curve_x: 0.85 shortname: 4.020_aniline--dimethylamine_0.85 geometry: NCIA_HB375x10:4.020_085 reference_value: -4.510 group: NH-N tags: "1HB,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.020 aniline ... dimethylamine 0.90 curve: 4.020 curve_name: aniline ... dimethylamine curve_x: 0.90 shortname: 4.020_aniline--dimethylamine_0.90 geometry: NCIA_HB375x10:4.020_090 reference_value: -5.824 group: NH-N tags: "1HB,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.020 aniline ... dimethylamine 0.95 curve: 4.020 curve_name: aniline ... dimethylamine curve_x: 0.95 shortname: 4.020_aniline--dimethylamine_0.95 geometry: NCIA_HB375x10:4.020_095 reference_value: -6.452 group: NH-N tags: "1HB,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.020 aniline ... dimethylamine 1.00 curve: 4.020 curve_name: aniline ... dimethylamine curve_x: 1.00 shortname: 4.020_aniline--dimethylamine_1.00 geometry: NCIA_HB375x10:4.020_100 reference_value: -6.628 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.020 aniline ... dimethylamine 1.05 curve: 4.020 curve_name: aniline ... dimethylamine curve_x: 1.05 shortname: 4.020_aniline--dimethylamine_1.05 geometry: NCIA_HB375x10:4.020_105 reference_value: -6.513 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.020 aniline ... dimethylamine 1.10 curve: 4.020 curve_name: aniline ... dimethylamine curve_x: 1.10 shortname: 4.020_aniline--dimethylamine_1.10 geometry: NCIA_HB375x10:4.020_110 reference_value: -6.220 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.020 aniline ... dimethylamine 1.25 curve: 4.020 curve_name: aniline ... dimethylamine curve_x: 1.25 shortname: 4.020_aniline--dimethylamine_1.25 geometry: NCIA_HB375x10:4.020_125 reference_value: -4.932 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.020 aniline ... dimethylamine 1.50 curve: 4.020 curve_name: aniline ... dimethylamine curve_x: 1.50 shortname: 4.020_aniline--dimethylamine_1.50 geometry: NCIA_HB375x10:4.020_150 reference_value: -2.974 group: NH-N tags: "1HB,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.020 aniline ... dimethylamine 2.00 curve: 4.020 curve_name: aniline ... dimethylamine curve_x: 2.00 shortname: 4.020_aniline--dimethylamine_2.00 geometry: NCIA_HB375x10:4.020_200 reference_value: -1.099 group: NH-N tags: "1HB,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.021 aniline ... dimethyldiazene 0.80 curve: 4.021 curve_name: aniline ... dimethyldiazene curve_x: 0.80 shortname: 4.021_aniline--dimethyldiazene_0.80 geometry: NCIA_HB375x10:4.021_080 reference_value: -1.571 group: NH-N tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.021 aniline ... dimethyldiazene 0.85 curve: 4.021 curve_name: aniline ... dimethyldiazene curve_x: 0.85 shortname: 4.021_aniline--dimethyldiazene_0.85 geometry: NCIA_HB375x10:4.021_085 reference_value: -3.570 group: NH-N tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.021 aniline ... dimethyldiazene 0.90 curve: 4.021 curve_name: aniline ... dimethyldiazene curve_x: 0.90 shortname: 4.021_aniline--dimethyldiazene_0.90 geometry: NCIA_HB375x10:4.021_090 reference_value: -4.714 group: NH-N tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.021 aniline ... dimethyldiazene 0.95 curve: 4.021 curve_name: aniline ... dimethyldiazene curve_x: 0.95 shortname: 4.021_aniline--dimethyldiazene_0.95 geometry: NCIA_HB375x10:4.021_095 reference_value: -5.281 group: NH-N tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.021 aniline ... dimethyldiazene 1.00 curve: 4.021 curve_name: aniline ... dimethyldiazene curve_x: 1.00 shortname: 4.021_aniline--dimethyldiazene_1.00 geometry: NCIA_HB375x10:4.021_100 reference_value: -5.464 group: NH-N tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.021 aniline ... dimethyldiazene 1.05 curve: 4.021 curve_name: aniline ... dimethyldiazene curve_x: 1.05 shortname: 4.021_aniline--dimethyldiazene_1.05 geometry: NCIA_HB375x10:4.021_105 reference_value: -5.399 group: NH-N tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.021 aniline ... dimethyldiazene 1.10 curve: 4.021 curve_name: aniline ... dimethyldiazene curve_x: 1.10 shortname: 4.021_aniline--dimethyldiazene_1.10 geometry: NCIA_HB375x10:4.021_110 reference_value: -5.181 group: NH-N tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.021 aniline ... dimethyldiazene 1.25 curve: 4.021 curve_name: aniline ... dimethyldiazene curve_x: 1.25 shortname: 4.021_aniline--dimethyldiazene_1.25 geometry: NCIA_HB375x10:4.021_125 reference_value: -4.158 group: NH-N tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.021 aniline ... dimethyldiazene 1.50 curve: 4.021 curve_name: aniline ... dimethyldiazene curve_x: 1.50 shortname: 4.021_aniline--dimethyldiazene_1.50 geometry: NCIA_HB375x10:4.021_150 reference_value: -2.536 group: NH-N tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.021 aniline ... dimethyldiazene 2.00 curve: 4.021 curve_name: aniline ... dimethyldiazene curve_x: 2.00 shortname: 4.021_aniline--dimethyldiazene_2.00 geometry: NCIA_HB375x10:4.021_200 reference_value: -0.912 group: NH-N tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.022 aniline ... methylamine 0.80 curve: 4.022 curve_name: aniline ... methylamine curve_x: 0.80 shortname: 4.022_aniline--methylamine_0.80 geometry: NCIA_HB375x10:4.022_080 reference_value: -2.193 group: NH-N tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.022 aniline ... methylamine 0.85 curve: 4.022 curve_name: aniline ... methylamine curve_x: 0.85 shortname: 4.022_aniline--methylamine_0.85 geometry: NCIA_HB375x10:4.022_085 reference_value: -4.397 group: NH-N tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.022 aniline ... methylamine 0.90 curve: 4.022 curve_name: aniline ... methylamine curve_x: 0.90 shortname: 4.022_aniline--methylamine_0.90 geometry: NCIA_HB375x10:4.022_090 reference_value: -5.652 group: NH-N tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.022 aniline ... methylamine 0.95 curve: 4.022 curve_name: aniline ... methylamine curve_x: 0.95 shortname: 4.022_aniline--methylamine_0.95 geometry: NCIA_HB375x10:4.022_095 reference_value: -6.261 group: NH-N tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.022 aniline ... methylamine 1.00 curve: 4.022 curve_name: aniline ... methylamine curve_x: 1.00 shortname: 4.022_aniline--methylamine_1.00 geometry: NCIA_HB375x10:4.022_100 reference_value: -6.442 group: NH-N tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.022 aniline ... methylamine 1.05 curve: 4.022 curve_name: aniline ... methylamine curve_x: 1.05 shortname: 4.022_aniline--methylamine_1.05 geometry: NCIA_HB375x10:4.022_105 reference_value: -6.346 group: NH-N tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.022 aniline ... methylamine 1.10 curve: 4.022 curve_name: aniline ... methylamine curve_x: 1.10 shortname: 4.022_aniline--methylamine_1.10 geometry: NCIA_HB375x10:4.022_110 reference_value: -6.077 group: NH-N tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.022 aniline ... methylamine 1.25 curve: 4.022 curve_name: aniline ... methylamine curve_x: 1.25 shortname: 4.022_aniline--methylamine_1.25 geometry: NCIA_HB375x10:4.022_125 reference_value: -4.866 group: NH-N tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.022 aniline ... methylamine 1.50 curve: 4.022 curve_name: aniline ... methylamine curve_x: 1.50 shortname: 4.022_aniline--methylamine_1.50 geometry: NCIA_HB375x10:4.022_150 reference_value: -2.978 group: NH-N tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.022 aniline ... methylamine 2.00 curve: 4.022 curve_name: aniline ... methylamine curve_x: 2.00 shortname: 4.022_aniline--methylamine_2.00 geometry: NCIA_HB375x10:4.022_200 reference_value: -1.118 group: NH-N tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.023 aniline ... methylcyanate 0.80 curve: 4.023 curve_name: aniline ... methylcyanate curve_x: 0.80 shortname: 4.023_aniline--methylcyanate_0.80 geometry: NCIA_HB375x10:4.023_080 reference_value: -3.553 group: NH-N tags: "1HB,cluster050,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.023 aniline ... methylcyanate 0.85 curve: 4.023 curve_name: aniline ... methylcyanate curve_x: 0.85 shortname: 4.023_aniline--methylcyanate_0.85 geometry: NCIA_HB375x10:4.023_085 reference_value: -6.318 group: NH-N tags: "1HB,cluster050,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.023 aniline ... methylcyanate 0.90 curve: 4.023 curve_name: aniline ... methylcyanate curve_x: 0.90 shortname: 4.023_aniline--methylcyanate_0.90 geometry: NCIA_HB375x10:4.023_090 reference_value: -7.838 group: NH-N tags: "1HB,cluster050,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.023 aniline ... methylcyanate 0.95 curve: 4.023 curve_name: aniline ... methylcyanate curve_x: 0.95 shortname: 4.023_aniline--methylcyanate_0.95 geometry: NCIA_HB375x10:4.023_095 reference_value: -8.527 group: NH-N tags: "1HB,cluster050,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.023 aniline ... methylcyanate 1.00 curve: 4.023 curve_name: aniline ... methylcyanate curve_x: 1.00 shortname: 4.023_aniline--methylcyanate_1.00 geometry: NCIA_HB375x10:4.023_100 reference_value: -8.672 group: NH-N tags: "1HB,cluster050,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.023 aniline ... methylcyanate 1.05 curve: 4.023 curve_name: aniline ... methylcyanate curve_x: 1.05 shortname: 4.023_aniline--methylcyanate_1.05 geometry: NCIA_HB375x10:4.023_105 reference_value: -8.476 group: NH-N tags: "1HB,cluster050,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.023 aniline ... methylcyanate 1.10 curve: 4.023 curve_name: aniline ... methylcyanate curve_x: 1.10 shortname: 4.023_aniline--methylcyanate_1.10 geometry: NCIA_HB375x10:4.023_110 reference_value: -8.075 group: NH-N tags: "1HB,cluster050,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.023 aniline ... methylcyanate 1.25 curve: 4.023 curve_name: aniline ... methylcyanate curve_x: 1.25 shortname: 4.023_aniline--methylcyanate_1.25 geometry: NCIA_HB375x10:4.023_125 reference_value: -6.427 group: NH-N tags: "1HB,cluster050,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.023 aniline ... methylcyanate 1.50 curve: 4.023 curve_name: aniline ... methylcyanate curve_x: 1.50 shortname: 4.023_aniline--methylcyanate_1.50 geometry: NCIA_HB375x10:4.023_150 reference_value: -3.980 group: NH-N tags: "1HB,cluster050,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.023 aniline ... methylcyanate 2.00 curve: 4.023 curve_name: aniline ... methylcyanate curve_x: 2.00 shortname: 4.023_aniline--methylcyanate_2.00 geometry: NCIA_HB375x10:4.023_200 reference_value: -1.571 group: NH-N tags: "1HB,cluster050,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.024 aniline ... N-methyl-2-propanimine 0.80 curve: 4.024 curve_name: aniline ... N-methyl-2-propanimine curve_x: 0.80 shortname: 4.024_aniline--Nmethyl2propanimine_0.80 geometry: NCIA_HB375x10:4.024_080 reference_value: -3.107 group: NH-N tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.024 aniline ... N-methyl-2-propanimine 0.85 curve: 4.024 curve_name: aniline ... N-methyl-2-propanimine curve_x: 0.85 shortname: 4.024_aniline--Nmethyl2propanimine_0.85 geometry: NCIA_HB375x10:4.024_085 reference_value: -5.451 group: NH-N tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.024 aniline ... N-methyl-2-propanimine 0.90 curve: 4.024 curve_name: aniline ... N-methyl-2-propanimine curve_x: 0.90 shortname: 4.024_aniline--Nmethyl2propanimine_0.90 geometry: NCIA_HB375x10:4.024_090 reference_value: -6.815 group: NH-N tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.024 aniline ... N-methyl-2-propanimine 0.95 curve: 4.024 curve_name: aniline ... N-methyl-2-propanimine curve_x: 0.95 shortname: 4.024_aniline--Nmethyl2propanimine_0.95 geometry: NCIA_HB375x10:4.024_095 reference_value: -7.504 group: NH-N tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.024 aniline ... N-methyl-2-propanimine 1.00 curve: 4.024 curve_name: aniline ... N-methyl-2-propanimine curve_x: 1.00 shortname: 4.024_aniline--Nmethyl2propanimine_1.00 geometry: NCIA_HB375x10:4.024_100 reference_value: -7.736 group: NH-N tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.024 aniline ... N-methyl-2-propanimine 1.05 curve: 4.024 curve_name: aniline ... N-methyl-2-propanimine curve_x: 1.05 shortname: 4.024_aniline--Nmethyl2propanimine_1.05 geometry: NCIA_HB375x10:4.024_105 reference_value: -7.665 group: NH-N tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.024 aniline ... N-methyl-2-propanimine 1.10 curve: 4.024 curve_name: aniline ... N-methyl-2-propanimine curve_x: 1.10 shortname: 4.024_aniline--Nmethyl2propanimine_1.10 geometry: NCIA_HB375x10:4.024_110 reference_value: -7.401 group: NH-N tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.024 aniline ... N-methyl-2-propanimine 1.25 curve: 4.024 curve_name: aniline ... N-methyl-2-propanimine curve_x: 1.25 shortname: 4.024_aniline--Nmethyl2propanimine_1.25 geometry: NCIA_HB375x10:4.024_125 reference_value: -6.103 group: NH-N tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.024 aniline ... N-methyl-2-propanimine 1.50 curve: 4.024 curve_name: aniline ... N-methyl-2-propanimine curve_x: 1.50 shortname: 4.024_aniline--Nmethyl2propanimine_1.50 geometry: NCIA_HB375x10:4.024_150 reference_value: -3.925 group: NH-N tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.024 aniline ... N-methyl-2-propanimine 2.00 curve: 4.024 curve_name: aniline ... N-methyl-2-propanimine curve_x: 2.00 shortname: 4.024_aniline--Nmethyl2propanimine_2.00 geometry: NCIA_HB375x10:4.024_200 reference_value: -1.568 group: NH-N tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.025 aniline ... pyridine 0.80 curve: 4.025 curve_name: aniline ... pyridine curve_x: 0.80 shortname: 4.025_aniline--pyridine_0.80 geometry: NCIA_HB375x10:4.025_080 reference_value: -2.425 group: NH-N tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.025 aniline ... pyridine 0.85 curve: 4.025 curve_name: aniline ... pyridine curve_x: 0.85 shortname: 4.025_aniline--pyridine_0.85 geometry: NCIA_HB375x10:4.025_085 reference_value: -4.715 group: NH-N tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.025 aniline ... pyridine 0.90 curve: 4.025 curve_name: aniline ... pyridine curve_x: 0.90 shortname: 4.025_aniline--pyridine_0.90 geometry: NCIA_HB375x10:4.025_090 reference_value: -6.025 group: NH-N tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.025 aniline ... pyridine 0.95 curve: 4.025 curve_name: aniline ... pyridine curve_x: 0.95 shortname: 4.025_aniline--pyridine_0.95 geometry: NCIA_HB375x10:4.025_095 reference_value: -6.666 group: NH-N tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.025 aniline ... pyridine 1.00 curve: 4.025 curve_name: aniline ... pyridine curve_x: 1.00 shortname: 4.025_aniline--pyridine_1.00 geometry: NCIA_HB375x10:4.025_100 reference_value: -6.863 group: NH-N tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.025 aniline ... pyridine 1.05 curve: 4.025 curve_name: aniline ... pyridine curve_x: 1.05 shortname: 4.025_aniline--pyridine_1.05 geometry: NCIA_HB375x10:4.025_105 reference_value: -6.771 group: NH-N tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.025 aniline ... pyridine 1.10 curve: 4.025 curve_name: aniline ... pyridine curve_x: 1.10 shortname: 4.025_aniline--pyridine_1.10 geometry: NCIA_HB375x10:4.025_110 reference_value: -6.501 group: NH-N tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.025 aniline ... pyridine 1.25 curve: 4.025 curve_name: aniline ... pyridine curve_x: 1.25 shortname: 4.025_aniline--pyridine_1.25 geometry: NCIA_HB375x10:4.025_125 reference_value: -5.253 group: NH-N tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.025 aniline ... pyridine 1.50 curve: 4.025 curve_name: aniline ... pyridine curve_x: 1.50 shortname: 4.025_aniline--pyridine_1.50 geometry: NCIA_HB375x10:4.025_150 reference_value: -3.282 group: NH-N tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.025 aniline ... pyridine 2.00 curve: 4.025 curve_name: aniline ... pyridine curve_x: 2.00 shortname: 4.025_aniline--pyridine_2.00 geometry: NCIA_HB375x10:4.025_200 reference_value: -1.289 group: NH-N tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.026 aniline ... trimethylamine 0.80 curve: 4.026 curve_name: aniline ... trimethylamine curve_x: 0.80 shortname: 4.026_aniline--trimethylamine_0.80 geometry: NCIA_HB375x10:4.026_080 reference_value: -2.288 group: NH-N tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.026 aniline ... trimethylamine 0.85 curve: 4.026 curve_name: aniline ... trimethylamine curve_x: 0.85 shortname: 4.026_aniline--trimethylamine_0.85 geometry: NCIA_HB375x10:4.026_085 reference_value: -4.688 group: NH-N tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.026 aniline ... trimethylamine 0.90 curve: 4.026 curve_name: aniline ... trimethylamine curve_x: 0.90 shortname: 4.026_aniline--trimethylamine_0.90 geometry: NCIA_HB375x10:4.026_090 reference_value: -6.065 group: NH-N tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.026 aniline ... trimethylamine 0.95 curve: 4.026 curve_name: aniline ... trimethylamine curve_x: 0.95 shortname: 4.026_aniline--trimethylamine_0.95 geometry: NCIA_HB375x10:4.026_095 reference_value: -6.743 group: NH-N tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.026 aniline ... trimethylamine 1.00 curve: 4.026 curve_name: aniline ... trimethylamine curve_x: 1.00 shortname: 4.026_aniline--trimethylamine_1.00 geometry: NCIA_HB375x10:4.026_100 reference_value: -6.952 group: NH-N tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.026 aniline ... trimethylamine 1.05 curve: 4.026 curve_name: aniline ... trimethylamine curve_x: 1.05 shortname: 4.026_aniline--trimethylamine_1.05 geometry: NCIA_HB375x10:4.026_105 reference_value: -6.856 group: NH-N tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.026 aniline ... trimethylamine 1.10 curve: 4.026 curve_name: aniline ... trimethylamine curve_x: 1.10 shortname: 4.026_aniline--trimethylamine_1.10 geometry: NCIA_HB375x10:4.026_110 reference_value: -6.570 group: NH-N tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.026 aniline ... trimethylamine 1.25 curve: 4.026 curve_name: aniline ... trimethylamine curve_x: 1.25 shortname: 4.026_aniline--trimethylamine_1.25 geometry: NCIA_HB375x10:4.026_125 reference_value: -5.251 group: NH-N tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.026 aniline ... trimethylamine 1.50 curve: 4.026 curve_name: aniline ... trimethylamine curve_x: 1.50 shortname: 4.026_aniline--trimethylamine_1.50 geometry: NCIA_HB375x10:4.026_150 reference_value: -3.181 group: NH-N tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.026 aniline ... trimethylamine 2.00 curve: 4.026 curve_name: aniline ... trimethylamine curve_x: 2.00 shortname: 4.026_aniline--trimethylamine_2.00 geometry: NCIA_HB375x10:4.026_200 reference_value: -1.152 group: NH-N tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.027 dimethylamine ... acetonitrile 0.80 curve: 4.027 curve_name: dimethylamine ... acetonitrile curve_x: 0.80 shortname: 4.027_dimethylamine--acetonitrile_0.80 geometry: NCIA_HB375x10:4.027_080 reference_value: 0.073 group: NH-N tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.027 dimethylamine ... acetonitrile 0.85 curve: 4.027 curve_name: dimethylamine ... acetonitrile curve_x: 0.85 shortname: 4.027_dimethylamine--acetonitrile_0.85 geometry: NCIA_HB375x10:4.027_085 reference_value: -1.629 group: NH-N tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.027 dimethylamine ... acetonitrile 0.90 curve: 4.027 curve_name: dimethylamine ... acetonitrile curve_x: 0.90 shortname: 4.027_dimethylamine--acetonitrile_0.90 geometry: NCIA_HB375x10:4.027_090 reference_value: -2.554 group: NH-N tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.027 dimethylamine ... acetonitrile 0.95 curve: 4.027 curve_name: dimethylamine ... acetonitrile curve_x: 0.95 shortname: 4.027_dimethylamine--acetonitrile_0.95 geometry: NCIA_HB375x10:4.027_095 reference_value: -2.980 group: NH-N tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.027 dimethylamine ... acetonitrile 1.00 curve: 4.027 curve_name: dimethylamine ... acetonitrile curve_x: 1.00 shortname: 4.027_dimethylamine--acetonitrile_1.00 geometry: NCIA_HB375x10:4.027_100 reference_value: -3.092 group: NH-N tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.027 dimethylamine ... acetonitrile 1.05 curve: 4.027 curve_name: dimethylamine ... acetonitrile curve_x: 1.05 shortname: 4.027_dimethylamine--acetonitrile_1.05 geometry: NCIA_HB375x10:4.027_105 reference_value: -3.020 group: NH-N tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.027 dimethylamine ... acetonitrile 1.10 curve: 4.027 curve_name: dimethylamine ... acetonitrile curve_x: 1.10 shortname: 4.027_dimethylamine--acetonitrile_1.10 geometry: NCIA_HB375x10:4.027_110 reference_value: -2.843 group: NH-N tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.027 dimethylamine ... acetonitrile 1.25 curve: 4.027 curve_name: dimethylamine ... acetonitrile curve_x: 1.25 shortname: 4.027_dimethylamine--acetonitrile_1.25 geometry: NCIA_HB375x10:4.027_125 reference_value: -2.127 group: NH-N tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.027 dimethylamine ... acetonitrile 1.50 curve: 4.027 curve_name: dimethylamine ... acetonitrile curve_x: 1.50 shortname: 4.027_dimethylamine--acetonitrile_1.50 geometry: NCIA_HB375x10:4.027_150 reference_value: -1.181 group: NH-N tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.027 dimethylamine ... acetonitrile 2.00 curve: 4.027 curve_name: dimethylamine ... acetonitrile curve_x: 2.00 shortname: 4.027_dimethylamine--acetonitrile_2.00 geometry: NCIA_HB375x10:4.027_200 reference_value: -0.414 group: NH-N tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.028 dimethylamine ... ammonia 0.80 curve: 4.028 curve_name: dimethylamine ... ammonia curve_x: 0.80 shortname: 4.028_dimethylamine--ammonia_0.80 geometry: NCIA_HB375x10:4.028_080 reference_value: -0.252 group: NH-N tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.028 dimethylamine ... ammonia 0.85 curve: 4.028 curve_name: dimethylamine ... ammonia curve_x: 0.85 shortname: 4.028_dimethylamine--ammonia_0.85 geometry: NCIA_HB375x10:4.028_085 reference_value: -1.915 group: NH-N tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.028 dimethylamine ... ammonia 0.90 curve: 4.028 curve_name: dimethylamine ... ammonia curve_x: 0.90 shortname: 4.028_dimethylamine--ammonia_0.90 geometry: NCIA_HB375x10:4.028_090 reference_value: -2.853 group: NH-N tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.028 dimethylamine ... ammonia 0.95 curve: 4.028 curve_name: dimethylamine ... ammonia curve_x: 0.95 shortname: 4.028_dimethylamine--ammonia_0.95 geometry: NCIA_HB375x10:4.028_095 reference_value: -3.316 group: NH-N tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.028 dimethylamine ... ammonia 1.00 curve: 4.028 curve_name: dimethylamine ... ammonia curve_x: 1.00 shortname: 4.028_dimethylamine--ammonia_1.00 geometry: NCIA_HB375x10:4.028_100 reference_value: -3.468 group: NH-N tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.028 dimethylamine ... ammonia 1.05 curve: 4.028 curve_name: dimethylamine ... ammonia curve_x: 1.05 shortname: 4.028_dimethylamine--ammonia_1.05 geometry: NCIA_HB375x10:4.028_105 reference_value: -3.428 group: NH-N tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.028 dimethylamine ... ammonia 1.10 curve: 4.028 curve_name: dimethylamine ... ammonia curve_x: 1.10 shortname: 4.028_dimethylamine--ammonia_1.10 geometry: NCIA_HB375x10:4.028_110 reference_value: -3.271 group: NH-N tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.028 dimethylamine ... ammonia 1.25 curve: 4.028 curve_name: dimethylamine ... ammonia curve_x: 1.25 shortname: 4.028_dimethylamine--ammonia_1.25 geometry: NCIA_HB375x10:4.028_125 reference_value: -2.551 group: NH-N tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.028 dimethylamine ... ammonia 1.50 curve: 4.028 curve_name: dimethylamine ... ammonia curve_x: 1.50 shortname: 4.028_dimethylamine--ammonia_1.50 geometry: NCIA_HB375x10:4.028_150 reference_value: -1.485 group: NH-N tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.028 dimethylamine ... ammonia 2.00 curve: 4.028 curve_name: dimethylamine ... ammonia curve_x: 2.00 shortname: 4.028_dimethylamine--ammonia_2.00 geometry: NCIA_HB375x10:4.028_200 reference_value: -0.531 group: NH-N tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.029 dimethylamine ... aniline 0.80 curve: 4.029 curve_name: dimethylamine ... aniline curve_x: 0.80 shortname: 4.029_dimethylamine--aniline_0.80 geometry: NCIA_HB375x10:4.029_080 reference_value: -0.554 group: NH-N tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.029 dimethylamine ... aniline 0.85 curve: 4.029 curve_name: dimethylamine ... aniline curve_x: 0.85 shortname: 4.029_dimethylamine--aniline_0.85 geometry: NCIA_HB375x10:4.029_085 reference_value: -2.835 group: NH-N tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.029 dimethylamine ... aniline 0.90 curve: 4.029 curve_name: dimethylamine ... aniline curve_x: 0.90 shortname: 4.029_dimethylamine--aniline_0.90 geometry: NCIA_HB375x10:4.029_090 reference_value: -4.078 group: NH-N tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.029 dimethylamine ... aniline 0.95 curve: 4.029 curve_name: dimethylamine ... aniline curve_x: 0.95 shortname: 4.029_dimethylamine--aniline_0.95 geometry: NCIA_HB375x10:4.029_095 reference_value: -4.643 group: NH-N tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.029 dimethylamine ... aniline 1.00 curve: 4.029 curve_name: dimethylamine ... aniline curve_x: 1.00 shortname: 4.029_dimethylamine--aniline_1.00 geometry: NCIA_HB375x10:4.029_100 reference_value: -4.778 group: NH-N tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.029 dimethylamine ... aniline 1.05 curve: 4.029 curve_name: dimethylamine ... aniline curve_x: 1.05 shortname: 4.029_dimethylamine--aniline_1.05 geometry: NCIA_HB375x10:4.029_105 reference_value: -4.654 group: NH-N tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.029 dimethylamine ... aniline 1.10 curve: 4.029 curve_name: dimethylamine ... aniline curve_x: 1.10 shortname: 4.029_dimethylamine--aniline_1.10 geometry: NCIA_HB375x10:4.029_110 reference_value: -4.382 group: NH-N tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.029 dimethylamine ... aniline 1.25 curve: 4.029 curve_name: dimethylamine ... aniline curve_x: 1.25 shortname: 4.029_dimethylamine--aniline_1.25 geometry: NCIA_HB375x10:4.029_125 reference_value: -3.297 group: NH-N tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.029 dimethylamine ... aniline 1.50 curve: 4.029 curve_name: dimethylamine ... aniline curve_x: 1.50 shortname: 4.029_dimethylamine--aniline_1.50 geometry: NCIA_HB375x10:4.029_150 reference_value: -1.840 group: NH-N tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.029 dimethylamine ... aniline 2.00 curve: 4.029 curve_name: dimethylamine ... aniline curve_x: 2.00 shortname: 4.029_dimethylamine--aniline_2.00 geometry: NCIA_HB375x10:4.029_200 reference_value: -0.639 group: NH-N tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.030 dimethylamine ... dimethylamine 0.80 curve: 4.030 curve_name: dimethylamine ... dimethylamine curve_x: 0.80 shortname: 4.030_dimethylamine--dimethylamine_0.80 geometry: NCIA_HB375x10:4.030_080 reference_value: -0.708 group: NH-N tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.030 dimethylamine ... dimethylamine 0.85 curve: 4.030 curve_name: dimethylamine ... dimethylamine curve_x: 0.85 shortname: 4.030_dimethylamine--dimethylamine_0.85 geometry: NCIA_HB375x10:4.030_085 reference_value: -2.799 group: NH-N tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.030 dimethylamine ... dimethylamine 0.90 curve: 4.030 curve_name: dimethylamine ... dimethylamine curve_x: 0.90 shortname: 4.030_dimethylamine--dimethylamine_0.90 geometry: NCIA_HB375x10:4.030_090 reference_value: -3.967 group: NH-N tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.030 dimethylamine ... dimethylamine 0.95 curve: 4.030 curve_name: dimethylamine ... dimethylamine curve_x: 0.95 shortname: 4.030_dimethylamine--dimethylamine_0.95 geometry: NCIA_HB375x10:4.030_095 reference_value: -4.522 group: NH-N tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.030 dimethylamine ... dimethylamine 1.00 curve: 4.030 curve_name: dimethylamine ... dimethylamine curve_x: 1.00 shortname: 4.030_dimethylamine--dimethylamine_1.00 geometry: NCIA_HB375x10:4.030_100 reference_value: -4.681 group: NH-N tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.030 dimethylamine ... dimethylamine 1.05 curve: 4.030 curve_name: dimethylamine ... dimethylamine curve_x: 1.05 shortname: 4.030_dimethylamine--dimethylamine_1.05 geometry: NCIA_HB375x10:4.030_105 reference_value: -4.592 group: NH-N tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.030 dimethylamine ... dimethylamine 1.10 curve: 4.030 curve_name: dimethylamine ... dimethylamine curve_x: 1.10 shortname: 4.030_dimethylamine--dimethylamine_1.10 geometry: NCIA_HB375x10:4.030_110 reference_value: -4.358 group: NH-N tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.030 dimethylamine ... dimethylamine 1.25 curve: 4.030 curve_name: dimethylamine ... dimethylamine curve_x: 1.25 shortname: 4.030_dimethylamine--dimethylamine_1.25 geometry: NCIA_HB375x10:4.030_125 reference_value: -3.346 group: NH-N tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.030 dimethylamine ... dimethylamine 1.50 curve: 4.030 curve_name: dimethylamine ... dimethylamine curve_x: 1.50 shortname: 4.030_dimethylamine--dimethylamine_1.50 geometry: NCIA_HB375x10:4.030_150 reference_value: -1.894 group: NH-N tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.030 dimethylamine ... dimethylamine 2.00 curve: 4.030 curve_name: dimethylamine ... dimethylamine curve_x: 2.00 shortname: 4.030_dimethylamine--dimethylamine_2.00 geometry: NCIA_HB375x10:4.030_200 reference_value: -0.629 group: NH-N tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.031 dimethylamine ... dimethyldiazene 0.80 curve: 4.031 curve_name: dimethylamine ... dimethyldiazene curve_x: 0.80 shortname: 4.031_dimethylamine--dimethyldiazene_0.80 geometry: NCIA_HB375x10:4.031_080 reference_value: -0.053 group: NH-N tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.031 dimethylamine ... dimethyldiazene 0.85 curve: 4.031 curve_name: dimethylamine ... dimethyldiazene curve_x: 0.85 shortname: 4.031_dimethylamine--dimethyldiazene_0.85 geometry: NCIA_HB375x10:4.031_085 reference_value: -1.842 group: NH-N tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.031 dimethylamine ... dimethyldiazene 0.90 curve: 4.031 curve_name: dimethylamine ... dimethyldiazene curve_x: 0.90 shortname: 4.031_dimethylamine--dimethyldiazene_0.90 geometry: NCIA_HB375x10:4.031_090 reference_value: -2.864 group: NH-N tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.031 dimethylamine ... dimethyldiazene 0.95 curve: 4.031 curve_name: dimethylamine ... dimethyldiazene curve_x: 0.95 shortname: 4.031_dimethylamine--dimethyldiazene_0.95 geometry: NCIA_HB375x10:4.031_095 reference_value: -3.372 group: NH-N tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.031 dimethylamine ... dimethyldiazene 1.00 curve: 4.031 curve_name: dimethylamine ... dimethyldiazene curve_x: 1.00 shortname: 4.031_dimethylamine--dimethyldiazene_1.00 geometry: NCIA_HB375x10:4.031_100 reference_value: -3.544 group: NH-N tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.031 dimethylamine ... dimethyldiazene 1.05 curve: 4.031 curve_name: dimethylamine ... dimethyldiazene curve_x: 1.05 shortname: 4.031_dimethylamine--dimethyldiazene_1.05 geometry: NCIA_HB375x10:4.031_105 reference_value: -3.505 group: NH-N tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.031 dimethylamine ... dimethyldiazene 1.10 curve: 4.031 curve_name: dimethylamine ... dimethyldiazene curve_x: 1.10 shortname: 4.031_dimethylamine--dimethyldiazene_1.10 geometry: NCIA_HB375x10:4.031_110 reference_value: -3.339 group: NH-N tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.031 dimethylamine ... dimethyldiazene 1.25 curve: 4.031 curve_name: dimethylamine ... dimethyldiazene curve_x: 1.25 shortname: 4.031_dimethylamine--dimethyldiazene_1.25 geometry: NCIA_HB375x10:4.031_125 reference_value: -2.566 group: NH-N tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.031 dimethylamine ... dimethyldiazene 1.50 curve: 4.031 curve_name: dimethylamine ... dimethyldiazene curve_x: 1.50 shortname: 4.031_dimethylamine--dimethyldiazene_1.50 geometry: NCIA_HB375x10:4.031_150 reference_value: -1.430 group: NH-N tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.031 dimethylamine ... dimethyldiazene 2.00 curve: 4.031 curve_name: dimethylamine ... dimethyldiazene curve_x: 2.00 shortname: 4.031_dimethylamine--dimethyldiazene_2.00 geometry: NCIA_HB375x10:4.031_200 reference_value: -0.446 group: NH-N tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.032 dimethylamine ... methylazide 0.80 curve: 4.032 curve_name: dimethylamine ... methylazide curve_x: 0.80 shortname: 4.032_dimethylamine--methylazide_0.80 geometry: NCIA_HB375x10:4.032_080 reference_value: -0.435 group: NH-N tags: "1HB,cluster100,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.032 dimethylamine ... methylazide 0.85 curve: 4.032 curve_name: dimethylamine ... methylazide curve_x: 0.85 shortname: 4.032_dimethylamine--methylazide_0.85 geometry: NCIA_HB375x10:4.032_085 reference_value: -2.457 group: NH-N tags: "1HB,cluster100,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.032 dimethylamine ... methylazide 0.90 curve: 4.032 curve_name: dimethylamine ... methylazide curve_x: 0.90 shortname: 4.032_dimethylamine--methylazide_0.90 geometry: NCIA_HB375x10:4.032_090 reference_value: -3.537 group: NH-N tags: "1HB,cluster100,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.032 dimethylamine ... methylazide 0.95 curve: 4.032 curve_name: dimethylamine ... methylazide curve_x: 0.95 shortname: 4.032_dimethylamine--methylazide_0.95 geometry: NCIA_HB375x10:4.032_095 reference_value: -4.010 group: NH-N tags: "1HB,cluster100,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.032 dimethylamine ... methylazide 1.00 curve: 4.032 curve_name: dimethylamine ... methylazide curve_x: 1.00 shortname: 4.032_dimethylamine--methylazide_1.00 geometry: NCIA_HB375x10:4.032_100 reference_value: -4.106 group: NH-N tags: "1HB,cluster100,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.032 dimethylamine ... methylazide 1.05 curve: 4.032 curve_name: dimethylamine ... methylazide curve_x: 1.05 shortname: 4.032_dimethylamine--methylazide_1.05 geometry: NCIA_HB375x10:4.032_105 reference_value: -3.977 group: NH-N tags: "1HB,cluster100,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.032 dimethylamine ... methylazide 1.10 curve: 4.032 curve_name: dimethylamine ... methylazide curve_x: 1.10 shortname: 4.032_dimethylamine--methylazide_1.10 geometry: NCIA_HB375x10:4.032_110 reference_value: -3.725 group: NH-N tags: "1HB,cluster100,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.032 dimethylamine ... methylazide 1.25 curve: 4.032 curve_name: dimethylamine ... methylazide curve_x: 1.25 shortname: 4.032_dimethylamine--methylazide_1.25 geometry: NCIA_HB375x10:4.032_125 reference_value: -2.760 group: NH-N tags: "1HB,cluster100,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.032 dimethylamine ... methylazide 1.50 curve: 4.032 curve_name: dimethylamine ... methylazide curve_x: 1.50 shortname: 4.032_dimethylamine--methylazide_1.50 geometry: NCIA_HB375x10:4.032_150 reference_value: -1.502 group: NH-N tags: "1HB,cluster100,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.032 dimethylamine ... methylazide 2.00 curve: 4.032 curve_name: dimethylamine ... methylazide curve_x: 2.00 shortname: 4.032_dimethylamine--methylazide_2.00 geometry: NCIA_HB375x10:4.032_200 reference_value: -0.495 group: NH-N tags: "1HB,cluster100,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.033 dimethylamine ... N-methyl-2-propanimine 0.80 curve: 4.033 curve_name: dimethylamine ... N-methyl-2-propanimine curve_x: 0.80 shortname: 4.033_dimethylamine--Nmethyl2propanimine_0.80 geometry: NCIA_HB375x10:4.033_080 reference_value: -1.197 group: NH-N tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.033 dimethylamine ... N-methyl-2-propanimine 0.85 curve: 4.033 curve_name: dimethylamine ... N-methyl-2-propanimine curve_x: 0.85 shortname: 4.033_dimethylamine--Nmethyl2propanimine_0.85 geometry: NCIA_HB375x10:4.033_085 reference_value: -3.307 group: NH-N tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.033 dimethylamine ... N-methyl-2-propanimine 0.90 curve: 4.033 curve_name: dimethylamine ... N-methyl-2-propanimine curve_x: 0.90 shortname: 4.033_dimethylamine--Nmethyl2propanimine_0.90 geometry: NCIA_HB375x10:4.033_090 reference_value: -4.532 group: NH-N tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.033 dimethylamine ... N-methyl-2-propanimine 0.95 curve: 4.033 curve_name: dimethylamine ... N-methyl-2-propanimine curve_x: 0.95 shortname: 4.033_dimethylamine--Nmethyl2propanimine_0.95 geometry: NCIA_HB375x10:4.033_095 reference_value: -5.154 group: NH-N tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.033 dimethylamine ... N-methyl-2-propanimine 1.00 curve: 4.033 curve_name: dimethylamine ... N-methyl-2-propanimine curve_x: 1.00 shortname: 4.033_dimethylamine--Nmethyl2propanimine_1.00 geometry: NCIA_HB375x10:4.033_100 reference_value: -5.374 group: NH-N tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.033 dimethylamine ... N-methyl-2-propanimine 1.05 curve: 4.033 curve_name: dimethylamine ... N-methyl-2-propanimine curve_x: 1.05 shortname: 4.033_dimethylamine--Nmethyl2propanimine_1.05 geometry: NCIA_HB375x10:4.033_105 reference_value: -5.331 group: NH-N tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.033 dimethylamine ... N-methyl-2-propanimine 1.10 curve: 4.033 curve_name: dimethylamine ... N-methyl-2-propanimine curve_x: 1.10 shortname: 4.033_dimethylamine--Nmethyl2propanimine_1.10 geometry: NCIA_HB375x10:4.033_110 reference_value: -5.127 group: NH-N tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.033 dimethylamine ... N-methyl-2-propanimine 1.25 curve: 4.033 curve_name: dimethylamine ... N-methyl-2-propanimine curve_x: 1.25 shortname: 4.033_dimethylamine--Nmethyl2propanimine_1.25 geometry: NCIA_HB375x10:4.033_125 reference_value: -4.107 group: NH-N tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.033 dimethylamine ... N-methyl-2-propanimine 1.50 curve: 4.033 curve_name: dimethylamine ... N-methyl-2-propanimine curve_x: 1.50 shortname: 4.033_dimethylamine--Nmethyl2propanimine_1.50 geometry: NCIA_HB375x10:4.033_150 reference_value: -2.471 group: NH-N tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.033 dimethylamine ... N-methyl-2-propanimine 2.00 curve: 4.033 curve_name: dimethylamine ... N-methyl-2-propanimine curve_x: 2.00 shortname: 4.033_dimethylamine--Nmethyl2propanimine_2.00 geometry: NCIA_HB375x10:4.033_200 reference_value: -0.875 group: NH-N tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.034 dimethylamine ... pyridine 0.80 curve: 4.034 curve_name: dimethylamine ... pyridine curve_x: 0.80 shortname: 4.034_dimethylamine--pyridine_0.80 geometry: NCIA_HB375x10:4.034_080 reference_value: -0.154 group: NH-N tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.034 dimethylamine ... pyridine 0.85 curve: 4.034 curve_name: dimethylamine ... pyridine curve_x: 0.85 shortname: 4.034_dimethylamine--pyridine_0.85 geometry: NCIA_HB375x10:4.034_085 reference_value: -2.135 group: NH-N tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.034 dimethylamine ... pyridine 0.90 curve: 4.034 curve_name: dimethylamine ... pyridine curve_x: 0.90 shortname: 4.034_dimethylamine--pyridine_0.90 geometry: NCIA_HB375x10:4.034_090 reference_value: -3.257 group: NH-N tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.034 dimethylamine ... pyridine 0.95 curve: 4.034 curve_name: dimethylamine ... pyridine curve_x: 0.95 shortname: 4.034_dimethylamine--pyridine_0.95 geometry: NCIA_HB375x10:4.034_095 reference_value: -3.807 group: NH-N tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.034 dimethylamine ... pyridine 1.00 curve: 4.034 curve_name: dimethylamine ... pyridine curve_x: 1.00 shortname: 4.034_dimethylamine--pyridine_1.00 geometry: NCIA_HB375x10:4.034_100 reference_value: -3.985 group: NH-N tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.034 dimethylamine ... pyridine 1.05 curve: 4.034 curve_name: dimethylamine ... pyridine curve_x: 1.05 shortname: 4.034_dimethylamine--pyridine_1.05 geometry: NCIA_HB375x10:4.034_105 reference_value: -3.930 group: NH-N tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.034 dimethylamine ... pyridine 1.10 curve: 4.034 curve_name: dimethylamine ... pyridine curve_x: 1.10 shortname: 4.034_dimethylamine--pyridine_1.10 geometry: NCIA_HB375x10:4.034_110 reference_value: -3.738 group: NH-N tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.034 dimethylamine ... pyridine 1.25 curve: 4.034 curve_name: dimethylamine ... pyridine curve_x: 1.25 shortname: 4.034_dimethylamine--pyridine_1.25 geometry: NCIA_HB375x10:4.034_125 reference_value: -2.872 group: NH-N tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.034 dimethylamine ... pyridine 1.50 curve: 4.034 curve_name: dimethylamine ... pyridine curve_x: 1.50 shortname: 4.034_dimethylamine--pyridine_1.50 geometry: NCIA_HB375x10:4.034_150 reference_value: -1.627 group: NH-N tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.034 dimethylamine ... pyridine 2.00 curve: 4.034 curve_name: dimethylamine ... pyridine curve_x: 2.00 shortname: 4.034_dimethylamine--pyridine_2.00 geometry: NCIA_HB375x10:4.034_200 reference_value: -0.561 group: NH-N tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.035 dimethylamine ... trimethylamine 0.80 curve: 4.035 curve_name: dimethylamine ... trimethylamine curve_x: 0.80 shortname: 4.035_dimethylamine--trimethylamine_0.80 geometry: NCIA_HB375x10:4.035_080 reference_value: -0.698 group: NH-N tags: "1HB,cluster100,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.035 dimethylamine ... trimethylamine 0.85 curve: 4.035 curve_name: dimethylamine ... trimethylamine curve_x: 0.85 shortname: 4.035_dimethylamine--trimethylamine_0.85 geometry: NCIA_HB375x10:4.035_085 reference_value: -2.824 group: NH-N tags: "1HB,cluster100,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.035 dimethylamine ... trimethylamine 0.90 curve: 4.035 curve_name: dimethylamine ... trimethylamine curve_x: 0.90 shortname: 4.035_dimethylamine--trimethylamine_0.90 geometry: NCIA_HB375x10:4.035_090 reference_value: -4.028 group: NH-N tags: "1HB,cluster100,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.035 dimethylamine ... trimethylamine 0.95 curve: 4.035 curve_name: dimethylamine ... trimethylamine curve_x: 0.95 shortname: 4.035_dimethylamine--trimethylamine_0.95 geometry: NCIA_HB375x10:4.035_095 reference_value: -4.614 group: NH-N tags: "1HB,cluster100,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.035 dimethylamine ... trimethylamine 1.00 curve: 4.035 curve_name: dimethylamine ... trimethylamine curve_x: 1.00 shortname: 4.035_dimethylamine--trimethylamine_1.00 geometry: NCIA_HB375x10:4.035_100 reference_value: -4.799 group: NH-N tags: "1HB,cluster100,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.035 dimethylamine ... trimethylamine 1.05 curve: 4.035 curve_name: dimethylamine ... trimethylamine curve_x: 1.05 shortname: 4.035_dimethylamine--trimethylamine_1.05 geometry: NCIA_HB375x10:4.035_105 reference_value: -4.728 group: NH-N tags: "1HB,cluster100,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.035 dimethylamine ... trimethylamine 1.10 curve: 4.035 curve_name: dimethylamine ... trimethylamine curve_x: 1.10 shortname: 4.035_dimethylamine--trimethylamine_1.10 geometry: NCIA_HB375x10:4.035_110 reference_value: -4.505 group: NH-N tags: "1HB,cluster100,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.035 dimethylamine ... trimethylamine 1.25 curve: 4.035 curve_name: dimethylamine ... trimethylamine curve_x: 1.25 shortname: 4.035_dimethylamine--trimethylamine_1.25 geometry: NCIA_HB375x10:4.035_125 reference_value: -3.497 group: NH-N tags: "1HB,cluster100,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.035 dimethylamine ... trimethylamine 1.50 curve: 4.035 curve_name: dimethylamine ... trimethylamine curve_x: 1.50 shortname: 4.035_dimethylamine--trimethylamine_1.50 geometry: NCIA_HB375x10:4.035_150 reference_value: -2.001 group: NH-N tags: "1HB,cluster100,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.035 dimethylamine ... trimethylamine 2.00 curve: 4.035 curve_name: dimethylamine ... trimethylamine curve_x: 2.00 shortname: 4.035_dimethylamine--trimethylamine_2.00 geometry: NCIA_HB375x10:4.035_200 reference_value: -0.662 group: NH-N tags: "1HB,cluster100,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.036 methylamine ... acetonitrile 0.80 curve: 4.036 curve_name: methylamine ... acetonitrile curve_x: 0.80 shortname: 4.036_methylamine--acetonitrile_0.80 geometry: NCIA_HB375x10:4.036_080 reference_value: 0.087 group: NH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.036 methylamine ... acetonitrile 0.85 curve: 4.036 curve_name: methylamine ... acetonitrile curve_x: 0.85 shortname: 4.036_methylamine--acetonitrile_0.85 geometry: NCIA_HB375x10:4.036_085 reference_value: -1.484 group: NH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.036 methylamine ... acetonitrile 0.90 curve: 4.036 curve_name: methylamine ... acetonitrile curve_x: 0.90 shortname: 4.036_methylamine--acetonitrile_0.90 geometry: NCIA_HB375x10:4.036_090 reference_value: -2.329 group: NH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.036 methylamine ... acetonitrile 0.95 curve: 4.036 curve_name: methylamine ... acetonitrile curve_x: 0.95 shortname: 4.036_methylamine--acetonitrile_0.95 geometry: NCIA_HB375x10:4.036_095 reference_value: -2.708 group: NH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.036 methylamine ... acetonitrile 1.00 curve: 4.036 curve_name: methylamine ... acetonitrile curve_x: 1.00 shortname: 4.036_methylamine--acetonitrile_1.00 geometry: NCIA_HB375x10:4.036_100 reference_value: -2.801 group: NH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.036 methylamine ... acetonitrile 1.05 curve: 4.036 curve_name: methylamine ... acetonitrile curve_x: 1.05 shortname: 4.036_methylamine--acetonitrile_1.05 geometry: NCIA_HB375x10:4.036_105 reference_value: -2.726 group: NH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.036 methylamine ... acetonitrile 1.10 curve: 4.036 curve_name: methylamine ... acetonitrile curve_x: 1.10 shortname: 4.036_methylamine--acetonitrile_1.10 geometry: NCIA_HB375x10:4.036_110 reference_value: -2.556 group: NH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.036 methylamine ... acetonitrile 1.25 curve: 4.036 curve_name: methylamine ... acetonitrile curve_x: 1.25 shortname: 4.036_methylamine--acetonitrile_1.25 geometry: NCIA_HB375x10:4.036_125 reference_value: -1.896 group: NH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.036 methylamine ... acetonitrile 1.50 curve: 4.036 curve_name: methylamine ... acetonitrile curve_x: 1.50 shortname: 4.036_methylamine--acetonitrile_1.50 geometry: NCIA_HB375x10:4.036_150 reference_value: -1.043 group: NH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.036 methylamine ... acetonitrile 2.00 curve: 4.036 curve_name: methylamine ... acetonitrile curve_x: 2.00 shortname: 4.036_methylamine--acetonitrile_2.00 geometry: NCIA_HB375x10:4.036_200 reference_value: -0.364 group: NH-N tags: "1HB,s66mono,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.037 methylamine ... ammonia 0.80 curve: 4.037 curve_name: methylamine ... ammonia curve_x: 0.80 shortname: 4.037_methylamine--ammonia_0.80 geometry: NCIA_HB375x10:4.037_080 reference_value: -0.158 group: NH-N tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.037 methylamine ... ammonia 0.85 curve: 4.037 curve_name: methylamine ... ammonia curve_x: 0.85 shortname: 4.037_methylamine--ammonia_0.85 geometry: NCIA_HB375x10:4.037_085 reference_value: -1.764 group: NH-N tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.037 methylamine ... ammonia 0.90 curve: 4.037 curve_name: methylamine ... ammonia curve_x: 0.90 shortname: 4.037_methylamine--ammonia_0.90 geometry: NCIA_HB375x10:4.037_090 reference_value: -2.663 group: NH-N tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.037 methylamine ... ammonia 0.95 curve: 4.037 curve_name: methylamine ... ammonia curve_x: 0.95 shortname: 4.037_methylamine--ammonia_0.95 geometry: NCIA_HB375x10:4.037_095 reference_value: -3.098 group: NH-N tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.037 methylamine ... ammonia 1.00 curve: 4.037 curve_name: methylamine ... ammonia curve_x: 1.00 shortname: 4.037_methylamine--ammonia_1.00 geometry: NCIA_HB375x10:4.037_100 reference_value: -3.236 group: NH-N tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.037 methylamine ... ammonia 1.05 curve: 4.037 curve_name: methylamine ... ammonia curve_x: 1.05 shortname: 4.037_methylamine--ammonia_1.05 geometry: NCIA_HB375x10:4.037_105 reference_value: -3.190 group: NH-N tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.037 methylamine ... ammonia 1.10 curve: 4.037 curve_name: methylamine ... ammonia curve_x: 1.10 shortname: 4.037_methylamine--ammonia_1.10 geometry: NCIA_HB375x10:4.037_110 reference_value: -3.034 group: NH-N tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.037 methylamine ... ammonia 1.25 curve: 4.037 curve_name: methylamine ... ammonia curve_x: 1.25 shortname: 4.037_methylamine--ammonia_1.25 geometry: NCIA_HB375x10:4.037_125 reference_value: -2.342 group: NH-N tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.037 methylamine ... ammonia 1.50 curve: 4.037 curve_name: methylamine ... ammonia curve_x: 1.50 shortname: 4.037_methylamine--ammonia_1.50 geometry: NCIA_HB375x10:4.037_150 reference_value: -1.344 group: NH-N tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.037 methylamine ... ammonia 2.00 curve: 4.037 curve_name: methylamine ... ammonia curve_x: 2.00 shortname: 4.037_methylamine--ammonia_2.00 geometry: NCIA_HB375x10:4.037_200 reference_value: -0.472 group: NH-N tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.038 methylamine ... dimethylamine 0.80 curve: 4.038 curve_name: methylamine ... dimethylamine curve_x: 0.80 shortname: 4.038_methylamine--dimethylamine_0.80 geometry: NCIA_HB375x10:4.038_080 reference_value: -0.651 group: NH-N tags: "1HB,s66mono,cluster050,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.038 methylamine ... dimethylamine 0.85 curve: 4.038 curve_name: methylamine ... dimethylamine curve_x: 0.85 shortname: 4.038_methylamine--dimethylamine_0.85 geometry: NCIA_HB375x10:4.038_085 reference_value: -2.605 group: NH-N tags: "1HB,s66mono,cluster050,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.038 methylamine ... dimethylamine 0.90 curve: 4.038 curve_name: methylamine ... dimethylamine curve_x: 0.90 shortname: 4.038_methylamine--dimethylamine_0.90 geometry: NCIA_HB375x10:4.038_090 reference_value: -3.688 group: NH-N tags: "1HB,s66mono,cluster050,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.038 methylamine ... dimethylamine 0.95 curve: 4.038 curve_name: methylamine ... dimethylamine curve_x: 0.95 shortname: 4.038_methylamine--dimethylamine_0.95 geometry: NCIA_HB375x10:4.038_095 reference_value: -4.198 group: NH-N tags: "1HB,s66mono,cluster050,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.038 methylamine ... dimethylamine 1.00 curve: 4.038 curve_name: methylamine ... dimethylamine curve_x: 1.00 shortname: 4.038_methylamine--dimethylamine_1.00 geometry: NCIA_HB375x10:4.038_100 reference_value: -4.335 group: NH-N tags: "1HB,s66mono,cluster050,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.038 methylamine ... dimethylamine 1.05 curve: 4.038 curve_name: methylamine ... dimethylamine curve_x: 1.05 shortname: 4.038_methylamine--dimethylamine_1.05 geometry: NCIA_HB375x10:4.038_105 reference_value: -4.243 group: NH-N tags: "1HB,s66mono,cluster050,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.038 methylamine ... dimethylamine 1.10 curve: 4.038 curve_name: methylamine ... dimethylamine curve_x: 1.10 shortname: 4.038_methylamine--dimethylamine_1.10 geometry: NCIA_HB375x10:4.038_110 reference_value: -4.016 group: NH-N tags: "1HB,s66mono,cluster050,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.038 methylamine ... dimethylamine 1.25 curve: 4.038 curve_name: methylamine ... dimethylamine curve_x: 1.25 shortname: 4.038_methylamine--dimethylamine_1.25 geometry: NCIA_HB375x10:4.038_125 reference_value: -3.060 group: NH-N tags: "1HB,s66mono,cluster050,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.038 methylamine ... dimethylamine 1.50 curve: 4.038 curve_name: methylamine ... dimethylamine curve_x: 1.50 shortname: 4.038_methylamine--dimethylamine_1.50 geometry: NCIA_HB375x10:4.038_150 reference_value: -1.711 group: NH-N tags: "1HB,s66mono,cluster050,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.038 methylamine ... dimethylamine 2.00 curve: 4.038 curve_name: methylamine ... dimethylamine curve_x: 2.00 shortname: 4.038_methylamine--dimethylamine_2.00 geometry: NCIA_HB375x10:4.038_200 reference_value: -0.557 group: NH-N tags: "1HB,s66mono,cluster050,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.039 methylamine ... dimethyldiazene 0.80 curve: 4.039 curve_name: methylamine ... dimethyldiazene curve_x: 0.80 shortname: 4.039_methylamine--dimethyldiazene_0.80 geometry: NCIA_HB375x10:4.039_080 reference_value: -0.464 group: NH-N tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.039 methylamine ... dimethyldiazene 0.85 curve: 4.039 curve_name: methylamine ... dimethyldiazene curve_x: 0.85 shortname: 4.039_methylamine--dimethyldiazene_0.85 geometry: NCIA_HB375x10:4.039_085 reference_value: -2.224 group: NH-N tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.039 methylamine ... dimethyldiazene 0.90 curve: 4.039 curve_name: methylamine ... dimethyldiazene curve_x: 0.90 shortname: 4.039_methylamine--dimethyldiazene_0.90 geometry: NCIA_HB375x10:4.039_090 reference_value: -3.188 group: NH-N tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.039 methylamine ... dimethyldiazene 0.95 curve: 4.039 curve_name: methylamine ... dimethyldiazene curve_x: 0.95 shortname: 4.039_methylamine--dimethyldiazene_0.95 geometry: NCIA_HB375x10:4.039_095 reference_value: -3.628 group: NH-N tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.039 methylamine ... dimethyldiazene 1.00 curve: 4.039 curve_name: methylamine ... dimethyldiazene curve_x: 1.00 shortname: 4.039_methylamine--dimethyldiazene_1.00 geometry: NCIA_HB375x10:4.039_100 reference_value: -3.732 group: NH-N tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.039 methylamine ... dimethyldiazene 1.05 curve: 4.039 curve_name: methylamine ... dimethyldiazene curve_x: 1.05 shortname: 4.039_methylamine--dimethyldiazene_1.05 geometry: NCIA_HB375x10:4.039_105 reference_value: -3.631 group: NH-N tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.039 methylamine ... dimethyldiazene 1.10 curve: 4.039 curve_name: methylamine ... dimethyldiazene curve_x: 1.10 shortname: 4.039_methylamine--dimethyldiazene_1.10 geometry: NCIA_HB375x10:4.039_110 reference_value: -3.414 group: NH-N tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.039 methylamine ... dimethyldiazene 1.25 curve: 4.039 curve_name: methylamine ... dimethyldiazene curve_x: 1.25 shortname: 4.039_methylamine--dimethyldiazene_1.25 geometry: NCIA_HB375x10:4.039_125 reference_value: -2.543 group: NH-N tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.039 methylamine ... dimethyldiazene 1.50 curve: 4.039 curve_name: methylamine ... dimethyldiazene curve_x: 1.50 shortname: 4.039_methylamine--dimethyldiazene_1.50 geometry: NCIA_HB375x10:4.039_150 reference_value: -1.367 group: NH-N tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.039 methylamine ... dimethyldiazene 2.00 curve: 4.039 curve_name: methylamine ... dimethyldiazene curve_x: 2.00 shortname: 4.039_methylamine--dimethyldiazene_2.00 geometry: NCIA_HB375x10:4.039_200 reference_value: -0.407 group: NH-N tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.040 methylamine ... methylamine 0.80 curve: 4.040 curve_name: methylamine ... methylamine curve_x: 0.80 shortname: 4.040_methylamine--methylamine_0.80 geometry: NCIA_HB375x10:4.040_080 reference_value: -0.621 group: NH-N tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.040 methylamine ... methylamine 0.85 curve: 4.040 curve_name: methylamine ... methylamine curve_x: 0.85 shortname: 4.040_methylamine--methylamine_0.85 geometry: NCIA_HB375x10:4.040_085 reference_value: -2.527 group: NH-N tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.040 methylamine ... methylamine 0.90 curve: 4.040 curve_name: methylamine ... methylamine curve_x: 0.90 shortname: 4.040_methylamine--methylamine_0.90 geometry: NCIA_HB375x10:4.040_090 reference_value: -3.573 group: NH-N tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.040 methylamine ... methylamine 0.95 curve: 4.040 curve_name: methylamine ... methylamine curve_x: 0.95 shortname: 4.040_methylamine--methylamine_0.95 geometry: NCIA_HB375x10:4.040_095 reference_value: -4.057 group: NH-N tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.040 methylamine ... methylamine 1.00 curve: 4.040 curve_name: methylamine ... methylamine curve_x: 1.00 shortname: 4.040_methylamine--methylamine_1.00 geometry: NCIA_HB375x10:4.040_100 reference_value: -4.182 group: NH-N tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.040 methylamine ... methylamine 1.05 curve: 4.040 curve_name: methylamine ... methylamine curve_x: 1.05 shortname: 4.040_methylamine--methylamine_1.05 geometry: NCIA_HB375x10:4.040_105 reference_value: -4.085 group: NH-N tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.040 methylamine ... methylamine 1.10 curve: 4.040 curve_name: methylamine ... methylamine curve_x: 1.10 shortname: 4.040_methylamine--methylamine_1.10 geometry: NCIA_HB375x10:4.040_110 reference_value: -3.860 group: NH-N tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.040 methylamine ... methylamine 1.25 curve: 4.040 curve_name: methylamine ... methylamine curve_x: 1.25 shortname: 4.040_methylamine--methylamine_1.25 geometry: NCIA_HB375x10:4.040_125 reference_value: -2.932 group: NH-N tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.040 methylamine ... methylamine 1.50 curve: 4.040 curve_name: methylamine ... methylamine curve_x: 1.50 shortname: 4.040_methylamine--methylamine_1.50 geometry: NCIA_HB375x10:4.040_150 reference_value: -1.641 group: NH-N tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.040 methylamine ... methylamine 2.00 curve: 4.040 curve_name: methylamine ... methylamine curve_x: 2.00 shortname: 4.040_methylamine--methylamine_2.00 geometry: NCIA_HB375x10:4.040_200 reference_value: -0.544 group: NH-N tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.041 methylamine ... N-methyl-2-propanimine 0.80 curve: 4.041 curve_name: methylamine ... N-methyl-2-propanimine curve_x: 0.80 shortname: 4.041_methylamine--Nmethyl2propanimine_0.80 geometry: NCIA_HB375x10:4.041_080 reference_value: -1.097 group: NH-N tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.041 methylamine ... N-methyl-2-propanimine 0.85 curve: 4.041 curve_name: methylamine ... N-methyl-2-propanimine curve_x: 0.85 shortname: 4.041_methylamine--Nmethyl2propanimine_0.85 geometry: NCIA_HB375x10:4.041_085 reference_value: -3.124 group: NH-N tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.041 methylamine ... N-methyl-2-propanimine 0.90 curve: 4.041 curve_name: methylamine ... N-methyl-2-propanimine curve_x: 0.90 shortname: 4.041_methylamine--Nmethyl2propanimine_0.90 geometry: NCIA_HB375x10:4.041_090 reference_value: -4.285 group: NH-N tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.041 methylamine ... N-methyl-2-propanimine 0.95 curve: 4.041 curve_name: methylamine ... N-methyl-2-propanimine curve_x: 0.95 shortname: 4.041_methylamine--Nmethyl2propanimine_0.95 geometry: NCIA_HB375x10:4.041_095 reference_value: -4.862 group: NH-N tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.041 methylamine ... N-methyl-2-propanimine 1.00 curve: 4.041 curve_name: methylamine ... N-methyl-2-propanimine curve_x: 1.00 shortname: 4.041_methylamine--Nmethyl2propanimine_1.00 geometry: NCIA_HB375x10:4.041_100 reference_value: -5.050 group: NH-N tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.041 methylamine ... N-methyl-2-propanimine 1.05 curve: 4.041 curve_name: methylamine ... N-methyl-2-propanimine curve_x: 1.05 shortname: 4.041_methylamine--Nmethyl2propanimine_1.05 geometry: NCIA_HB375x10:4.041_105 reference_value: -4.990 group: NH-N tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.041 methylamine ... N-methyl-2-propanimine 1.10 curve: 4.041 curve_name: methylamine ... N-methyl-2-propanimine curve_x: 1.10 shortname: 4.041_methylamine--Nmethyl2propanimine_1.10 geometry: NCIA_HB375x10:4.041_110 reference_value: -4.775 group: NH-N tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.041 methylamine ... N-methyl-2-propanimine 1.25 curve: 4.041 curve_name: methylamine ... N-methyl-2-propanimine curve_x: 1.25 shortname: 4.041_methylamine--Nmethyl2propanimine_1.25 geometry: NCIA_HB375x10:4.041_125 reference_value: -3.769 group: NH-N tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.041 methylamine ... N-methyl-2-propanimine 1.50 curve: 4.041 curve_name: methylamine ... N-methyl-2-propanimine curve_x: 1.50 shortname: 4.041_methylamine--Nmethyl2propanimine_1.50 geometry: NCIA_HB375x10:4.041_150 reference_value: -2.212 group: NH-N tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.041 methylamine ... N-methyl-2-propanimine 2.00 curve: 4.041 curve_name: methylamine ... N-methyl-2-propanimine curve_x: 2.00 shortname: 4.041_methylamine--Nmethyl2propanimine_2.00 geometry: NCIA_HB375x10:4.041_200 reference_value: -0.755 group: NH-N tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.042 methylamine ... pyridine 0.80 curve: 4.042 curve_name: methylamine ... pyridine curve_x: 0.80 shortname: 4.042_methylamine--pyridine_0.80 geometry: NCIA_HB375x10:4.042_080 reference_value: -0.783 group: NH-N tags: "1HB,s66dimer,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.042 methylamine ... pyridine 0.85 curve: 4.042 curve_name: methylamine ... pyridine curve_x: 0.85 shortname: 4.042_methylamine--pyridine_0.85 geometry: NCIA_HB375x10:4.042_085 reference_value: -2.920 group: NH-N tags: "1HB,s66dimer,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.042 methylamine ... pyridine 0.90 curve: 4.042 curve_name: methylamine ... pyridine curve_x: 0.90 shortname: 4.042_methylamine--pyridine_0.90 geometry: NCIA_HB375x10:4.042_090 reference_value: -4.087 group: NH-N tags: "1HB,s66dimer,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.042 methylamine ... pyridine 0.95 curve: 4.042 curve_name: methylamine ... pyridine curve_x: 0.95 shortname: 4.042_methylamine--pyridine_0.95 geometry: NCIA_HB375x10:4.042_095 reference_value: -4.618 group: NH-N tags: "1HB,s66dimer,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.042 methylamine ... pyridine 1.00 curve: 4.042 curve_name: methylamine ... pyridine curve_x: 1.00 shortname: 4.042_methylamine--pyridine_1.00 geometry: NCIA_HB375x10:4.042_100 reference_value: -4.742 group: NH-N tags: "1HB,s66dimer,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.042 methylamine ... pyridine 1.05 curve: 4.042 curve_name: methylamine ... pyridine curve_x: 1.05 shortname: 4.042_methylamine--pyridine_1.05 geometry: NCIA_HB375x10:4.042_105 reference_value: -4.620 group: NH-N tags: "1HB,s66dimer,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.042 methylamine ... pyridine 1.10 curve: 4.042 curve_name: methylamine ... pyridine curve_x: 1.10 shortname: 4.042_methylamine--pyridine_1.10 geometry: NCIA_HB375x10:4.042_110 reference_value: -4.355 group: NH-N tags: "1HB,s66dimer,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.042 methylamine ... pyridine 1.25 curve: 4.042 curve_name: methylamine ... pyridine curve_x: 1.25 shortname: 4.042_methylamine--pyridine_1.25 geometry: NCIA_HB375x10:4.042_125 reference_value: -3.291 group: NH-N tags: "1HB,s66dimer,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.042 methylamine ... pyridine 1.50 curve: 4.042 curve_name: methylamine ... pyridine curve_x: 1.50 shortname: 4.042_methylamine--pyridine_1.50 geometry: NCIA_HB375x10:4.042_150 reference_value: -1.836 group: NH-N tags: "1HB,s66dimer,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.042 methylamine ... pyridine 2.00 curve: 4.042 curve_name: methylamine ... pyridine curve_x: 2.00 shortname: 4.042_methylamine--pyridine_2.00 geometry: NCIA_HB375x10:4.042_200 reference_value: -0.612 group: NH-N tags: "1HB,s66dimer,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.043 methylamine ... trimethylamine 0.80 curve: 4.043 curve_name: methylamine ... trimethylamine curve_x: 0.80 shortname: 4.043_methylamine--trimethylamine_0.80 geometry: NCIA_HB375x10:4.043_080 reference_value: -1.015 group: NH-N tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.043 methylamine ... trimethylamine 0.85 curve: 4.043 curve_name: methylamine ... trimethylamine curve_x: 0.85 shortname: 4.043_methylamine--trimethylamine_0.85 geometry: NCIA_HB375x10:4.043_085 reference_value: -3.014 group: NH-N tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.043 methylamine ... trimethylamine 0.90 curve: 4.043 curve_name: methylamine ... trimethylamine curve_x: 0.90 shortname: 4.043_methylamine--trimethylamine_0.90 geometry: NCIA_HB375x10:4.043_090 reference_value: -4.114 group: NH-N tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.043 methylamine ... trimethylamine 0.95 curve: 4.043 curve_name: methylamine ... trimethylamine curve_x: 0.95 shortname: 4.043_methylamine--trimethylamine_0.95 geometry: NCIA_HB375x10:4.043_095 reference_value: -4.616 group: NH-N tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.043 methylamine ... trimethylamine 1.00 curve: 4.043 curve_name: methylamine ... trimethylamine curve_x: 1.00 shortname: 4.043_methylamine--trimethylamine_1.00 geometry: NCIA_HB375x10:4.043_100 reference_value: -4.736 group: NH-N tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.043 methylamine ... trimethylamine 1.05 curve: 4.043 curve_name: methylamine ... trimethylamine curve_x: 1.05 shortname: 4.043_methylamine--trimethylamine_1.05 geometry: NCIA_HB375x10:4.043_105 reference_value: -4.618 group: NH-N tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.043 methylamine ... trimethylamine 1.10 curve: 4.043 curve_name: methylamine ... trimethylamine curve_x: 1.10 shortname: 4.043_methylamine--trimethylamine_1.10 geometry: NCIA_HB375x10:4.043_110 reference_value: -4.360 group: NH-N tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.043 methylamine ... trimethylamine 1.25 curve: 4.043 curve_name: methylamine ... trimethylamine curve_x: 1.25 shortname: 4.043_methylamine--trimethylamine_1.25 geometry: NCIA_HB375x10:4.043_125 reference_value: -3.311 group: NH-N tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.043 methylamine ... trimethylamine 1.50 curve: 4.043 curve_name: methylamine ... trimethylamine curve_x: 1.50 shortname: 4.043_methylamine--trimethylamine_1.50 geometry: NCIA_HB375x10:4.043_150 reference_value: -1.841 group: NH-N tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.043 methylamine ... trimethylamine 2.00 curve: 4.043 curve_name: methylamine ... trimethylamine curve_x: 2.00 shortname: 4.043_methylamine--trimethylamine_2.00 geometry: NCIA_HB375x10:4.043_200 reference_value: -0.586 group: NH-N tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.044 N-methylacetamide ... acetonitrile 0.80 curve: 4.044 curve_name: N-methylacetamide ... acetonitrile curve_x: 0.80 shortname: 4.044_Nmethylacetamide--acetonitrile_0.80 geometry: NCIA_HB375x10:4.044_080 reference_value: -2.238 group: NH-N tags: "1HB,s66mono,cluster050,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.044 N-methylacetamide ... acetonitrile 0.85 curve: 4.044 curve_name: N-methylacetamide ... acetonitrile curve_x: 0.85 shortname: 4.044_Nmethylacetamide--acetonitrile_0.85 geometry: NCIA_HB375x10:4.044_085 reference_value: -4.215 group: NH-N tags: "1HB,s66mono,cluster050,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.044 N-methylacetamide ... acetonitrile 0.90 curve: 4.044 curve_name: N-methylacetamide ... acetonitrile curve_x: 0.90 shortname: 4.044_Nmethylacetamide--acetonitrile_0.90 geometry: NCIA_HB375x10:4.044_090 reference_value: -5.329 group: NH-N tags: "1HB,s66mono,cluster050,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.044 N-methylacetamide ... acetonitrile 0.95 curve: 4.044 curve_name: N-methylacetamide ... acetonitrile curve_x: 0.95 shortname: 4.044_Nmethylacetamide--acetonitrile_0.95 geometry: NCIA_HB375x10:4.044_095 reference_value: -5.865 group: NH-N tags: "1HB,s66mono,cluster050,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.044 N-methylacetamide ... acetonitrile 1.00 curve: 4.044 curve_name: N-methylacetamide ... acetonitrile curve_x: 1.00 shortname: 4.044_Nmethylacetamide--acetonitrile_1.00 geometry: NCIA_HB375x10:4.044_100 reference_value: -6.024 group: NH-N tags: "1HB,s66mono,cluster050,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.044 N-methylacetamide ... acetonitrile 1.05 curve: 4.044 curve_name: N-methylacetamide ... acetonitrile curve_x: 1.05 shortname: 4.044_Nmethylacetamide--acetonitrile_1.05 geometry: NCIA_HB375x10:4.044_105 reference_value: -5.946 group: NH-N tags: "1HB,s66mono,cluster050,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.044 N-methylacetamide ... acetonitrile 1.10 curve: 4.044 curve_name: N-methylacetamide ... acetonitrile curve_x: 1.10 shortname: 4.044_Nmethylacetamide--acetonitrile_1.10 geometry: NCIA_HB375x10:4.044_110 reference_value: -5.723 group: NH-N tags: "1HB,s66mono,cluster050,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.044 N-methylacetamide ... acetonitrile 1.25 curve: 4.044 curve_name: N-methylacetamide ... acetonitrile curve_x: 1.25 shortname: 4.044_Nmethylacetamide--acetonitrile_1.25 geometry: NCIA_HB375x10:4.044_125 reference_value: -4.726 group: NH-N tags: "1HB,s66mono,cluster050,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.044 N-methylacetamide ... acetonitrile 1.50 curve: 4.044 curve_name: N-methylacetamide ... acetonitrile curve_x: 1.50 shortname: 4.044_Nmethylacetamide--acetonitrile_1.50 geometry: NCIA_HB375x10:4.044_150 reference_value: -3.186 group: NH-N tags: "1HB,s66mono,cluster050,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.044 N-methylacetamide ... acetonitrile 2.00 curve: 4.044 curve_name: N-methylacetamide ... acetonitrile curve_x: 2.00 shortname: 4.044_Nmethylacetamide--acetonitrile_2.00 geometry: NCIA_HB375x10:4.044_200 reference_value: -1.579 group: NH-N tags: "1HB,s66mono,cluster050,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.045 N-methylacetamide ... ammonia 0.80 curve: 4.045 curve_name: N-methylacetamide ... ammonia curve_x: 0.80 shortname: 4.045_Nmethylacetamide--ammonia_0.80 geometry: NCIA_HB375x10:4.045_080 reference_value: -2.457 group: NH-N tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.045 N-methylacetamide ... ammonia 0.85 curve: 4.045 curve_name: N-methylacetamide ... ammonia curve_x: 0.85 shortname: 4.045_Nmethylacetamide--ammonia_0.85 geometry: NCIA_HB375x10:4.045_085 reference_value: -4.565 group: NH-N tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.045 N-methylacetamide ... ammonia 0.90 curve: 4.045 curve_name: N-methylacetamide ... ammonia curve_x: 0.90 shortname: 4.045_Nmethylacetamide--ammonia_0.90 geometry: NCIA_HB375x10:4.045_090 reference_value: -5.765 group: NH-N tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.045 N-methylacetamide ... ammonia 0.95 curve: 4.045 curve_name: N-methylacetamide ... ammonia curve_x: 0.95 shortname: 4.045_Nmethylacetamide--ammonia_0.95 geometry: NCIA_HB375x10:4.045_095 reference_value: -6.352 group: NH-N tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.045 N-methylacetamide ... ammonia 1.00 curve: 4.045 curve_name: N-methylacetamide ... ammonia curve_x: 1.00 shortname: 4.045_Nmethylacetamide--ammonia_1.00 geometry: NCIA_HB375x10:4.045_100 reference_value: -6.531 group: NH-N tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.045 N-methylacetamide ... ammonia 1.05 curve: 4.045 curve_name: N-methylacetamide ... ammonia curve_x: 1.05 shortname: 4.045_Nmethylacetamide--ammonia_1.05 geometry: NCIA_HB375x10:4.045_105 reference_value: -6.447 group: NH-N tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.045 N-methylacetamide ... ammonia 1.10 curve: 4.045 curve_name: N-methylacetamide ... ammonia curve_x: 1.10 shortname: 4.045_Nmethylacetamide--ammonia_1.10 geometry: NCIA_HB375x10:4.045_110 reference_value: -6.199 group: NH-N tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.045 N-methylacetamide ... ammonia 1.25 curve: 4.045 curve_name: N-methylacetamide ... ammonia curve_x: 1.25 shortname: 4.045_Nmethylacetamide--ammonia_1.25 geometry: NCIA_HB375x10:4.045_125 reference_value: -5.059 group: NH-N tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.045 N-methylacetamide ... ammonia 1.50 curve: 4.045 curve_name: N-methylacetamide ... ammonia curve_x: 1.50 shortname: 4.045_Nmethylacetamide--ammonia_1.50 geometry: NCIA_HB375x10:4.045_150 reference_value: -3.257 group: NH-N tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.045 N-methylacetamide ... ammonia 2.00 curve: 4.045 curve_name: N-methylacetamide ... ammonia curve_x: 2.00 shortname: 4.045_Nmethylacetamide--ammonia_2.00 geometry: NCIA_HB375x10:4.045_200 reference_value: -1.411 group: NH-N tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.046 N-methylacetamide ... aniline 0.80 curve: 4.046 curve_name: N-methylacetamide ... aniline curve_x: 0.80 shortname: 4.046_Nmethylacetamide--aniline_0.80 geometry: NCIA_HB375x10:4.046_080 reference_value: -2.654 group: NH-N tags: "1HB,s66mono,cluster050,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.046 N-methylacetamide ... aniline 0.85 curve: 4.046 curve_name: N-methylacetamide ... aniline curve_x: 0.85 shortname: 4.046_Nmethylacetamide--aniline_0.85 geometry: NCIA_HB375x10:4.046_085 reference_value: -5.053 group: NH-N tags: "1HB,s66mono,cluster050,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.046 N-methylacetamide ... aniline 0.90 curve: 4.046 curve_name: N-methylacetamide ... aniline curve_x: 0.90 shortname: 4.046_Nmethylacetamide--aniline_0.90 geometry: NCIA_HB375x10:4.046_090 reference_value: -6.378 group: NH-N tags: "1HB,s66mono,cluster050,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.046 N-methylacetamide ... aniline 0.95 curve: 4.046 curve_name: N-methylacetamide ... aniline curve_x: 0.95 shortname: 4.046_Nmethylacetamide--aniline_0.95 geometry: NCIA_HB375x10:4.046_095 reference_value: -6.988 group: NH-N tags: "1HB,s66mono,cluster050,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.046 N-methylacetamide ... aniline 1.00 curve: 4.046 curve_name: N-methylacetamide ... aniline curve_x: 1.00 shortname: 4.046_Nmethylacetamide--aniline_1.00 geometry: NCIA_HB375x10:4.046_100 reference_value: -7.129 group: NH-N tags: "1HB,s66mono,cluster050,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.046 N-methylacetamide ... aniline 1.05 curve: 4.046 curve_name: N-methylacetamide ... aniline curve_x: 1.05 shortname: 4.046_Nmethylacetamide--aniline_1.05 geometry: NCIA_HB375x10:4.046_105 reference_value: -6.977 group: NH-N tags: "1HB,s66mono,cluster050,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.046 N-methylacetamide ... aniline 1.10 curve: 4.046 curve_name: N-methylacetamide ... aniline curve_x: 1.10 shortname: 4.046_Nmethylacetamide--aniline_1.10 geometry: NCIA_HB375x10:4.046_110 reference_value: -6.649 group: NH-N tags: "1HB,s66mono,cluster050,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.046 N-methylacetamide ... aniline 1.25 curve: 4.046 curve_name: N-methylacetamide ... aniline curve_x: 1.25 shortname: 4.046_Nmethylacetamide--aniline_1.25 geometry: NCIA_HB375x10:4.046_125 reference_value: -5.292 group: NH-N tags: "1HB,s66mono,cluster050,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.046 N-methylacetamide ... aniline 1.50 curve: 4.046 curve_name: N-methylacetamide ... aniline curve_x: 1.50 shortname: 4.046_Nmethylacetamide--aniline_1.50 geometry: NCIA_HB375x10:4.046_150 reference_value: -3.313 group: NH-N tags: "1HB,s66mono,cluster050,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.046 N-methylacetamide ... aniline 2.00 curve: 4.046 curve_name: N-methylacetamide ... aniline curve_x: 2.00 shortname: 4.046_Nmethylacetamide--aniline_2.00 geometry: NCIA_HB375x10:4.046_200 reference_value: -1.418 group: NH-N tags: "1HB,s66mono,cluster050,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.047 N-methylacetamide ... dimethylamine 0.80 curve: 4.047 curve_name: N-methylacetamide ... dimethylamine curve_x: 0.80 shortname: 4.047_Nmethylacetamide--dimethylamine_0.80 geometry: NCIA_HB375x10:4.047_080 reference_value: -3.146 group: NH-N tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.047 N-methylacetamide ... dimethylamine 0.85 curve: 4.047 curve_name: N-methylacetamide ... dimethylamine curve_x: 0.85 shortname: 4.047_Nmethylacetamide--dimethylamine_0.85 geometry: NCIA_HB375x10:4.047_085 reference_value: -5.595 group: NH-N tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.047 N-methylacetamide ... dimethylamine 0.90 curve: 4.047 curve_name: N-methylacetamide ... dimethylamine curve_x: 0.90 shortname: 4.047_Nmethylacetamide--dimethylamine_0.90 geometry: NCIA_HB375x10:4.047_090 reference_value: -7.003 group: NH-N tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.047 N-methylacetamide ... dimethylamine 0.95 curve: 4.047 curve_name: N-methylacetamide ... dimethylamine curve_x: 0.95 shortname: 4.047_Nmethylacetamide--dimethylamine_0.95 geometry: NCIA_HB375x10:4.047_095 reference_value: -7.698 group: NH-N tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.047 N-methylacetamide ... dimethylamine 1.00 curve: 4.047 curve_name: N-methylacetamide ... dimethylamine curve_x: 1.00 shortname: 4.047_Nmethylacetamide--dimethylamine_1.00 geometry: NCIA_HB375x10:4.047_100 reference_value: -7.911 group: NH-N tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.047 N-methylacetamide ... dimethylamine 1.05 curve: 4.047 curve_name: N-methylacetamide ... dimethylamine curve_x: 1.05 shortname: 4.047_Nmethylacetamide--dimethylamine_1.05 geometry: NCIA_HB375x10:4.047_105 reference_value: -7.809 group: NH-N tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.047 N-methylacetamide ... dimethylamine 1.10 curve: 4.047 curve_name: N-methylacetamide ... dimethylamine curve_x: 1.10 shortname: 4.047_Nmethylacetamide--dimethylamine_1.10 geometry: NCIA_HB375x10:4.047_110 reference_value: -7.508 group: NH-N tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.047 N-methylacetamide ... dimethylamine 1.25 curve: 4.047 curve_name: N-methylacetamide ... dimethylamine curve_x: 1.25 shortname: 4.047_Nmethylacetamide--dimethylamine_1.25 geometry: NCIA_HB375x10:4.047_125 reference_value: -6.109 group: NH-N tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.047 N-methylacetamide ... dimethylamine 1.50 curve: 4.047 curve_name: N-methylacetamide ... dimethylamine curve_x: 1.50 shortname: 4.047_Nmethylacetamide--dimethylamine_1.50 geometry: NCIA_HB375x10:4.047_150 reference_value: -3.869 group: NH-N tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.047 N-methylacetamide ... dimethylamine 2.00 curve: 4.047 curve_name: N-methylacetamide ... dimethylamine curve_x: 2.00 shortname: 4.047_Nmethylacetamide--dimethylamine_2.00 geometry: NCIA_HB375x10:4.047_200 reference_value: -1.573 group: NH-N tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.048 N-methylacetamide ... dimethyldiazene 0.80 curve: 4.048 curve_name: N-methylacetamide ... dimethyldiazene curve_x: 0.80 shortname: 4.048_Nmethylacetamide--dimethyldiazene_0.80 geometry: NCIA_HB375x10:4.048_080 reference_value: -1.991 group: NH-N tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.048 N-methylacetamide ... dimethyldiazene 0.85 curve: 4.048 curve_name: N-methylacetamide ... dimethyldiazene curve_x: 0.85 shortname: 4.048_Nmethylacetamide--dimethyldiazene_0.85 geometry: NCIA_HB375x10:4.048_085 reference_value: -4.106 group: NH-N tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.048 N-methylacetamide ... dimethyldiazene 0.90 curve: 4.048 curve_name: N-methylacetamide ... dimethyldiazene curve_x: 0.90 shortname: 4.048_Nmethylacetamide--dimethyldiazene_0.90 geometry: NCIA_HB375x10:4.048_090 reference_value: -5.328 group: NH-N tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.048 N-methylacetamide ... dimethyldiazene 0.95 curve: 4.048 curve_name: N-methylacetamide ... dimethyldiazene curve_x: 0.95 shortname: 4.048_Nmethylacetamide--dimethyldiazene_0.95 geometry: NCIA_HB375x10:4.048_095 reference_value: -5.941 group: NH-N tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.048 N-methylacetamide ... dimethyldiazene 1.00 curve: 4.048 curve_name: N-methylacetamide ... dimethyldiazene curve_x: 1.00 shortname: 4.048_Nmethylacetamide--dimethyldiazene_1.00 geometry: NCIA_HB375x10:4.048_100 reference_value: -6.148 group: NH-N tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.048 N-methylacetamide ... dimethyldiazene 1.05 curve: 4.048 curve_name: N-methylacetamide ... dimethyldiazene curve_x: 1.05 shortname: 4.048_Nmethylacetamide--dimethyldiazene_1.05 geometry: NCIA_HB375x10:4.048_105 reference_value: -6.090 group: NH-N tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.048 N-methylacetamide ... dimethyldiazene 1.10 curve: 4.048 curve_name: N-methylacetamide ... dimethyldiazene curve_x: 1.10 shortname: 4.048_Nmethylacetamide--dimethyldiazene_1.10 geometry: NCIA_HB375x10:4.048_110 reference_value: -5.865 group: NH-N tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.048 N-methylacetamide ... dimethyldiazene 1.25 curve: 4.048 curve_name: N-methylacetamide ... dimethyldiazene curve_x: 1.25 shortname: 4.048_Nmethylacetamide--dimethyldiazene_1.25 geometry: NCIA_HB375x10:4.048_125 reference_value: -4.773 group: NH-N tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.048 N-methylacetamide ... dimethyldiazene 1.50 curve: 4.048 curve_name: N-methylacetamide ... dimethyldiazene curve_x: 1.50 shortname: 4.048_Nmethylacetamide--dimethyldiazene_1.50 geometry: NCIA_HB375x10:4.048_150 reference_value: -2.993 group: NH-N tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.048 N-methylacetamide ... dimethyldiazene 2.00 curve: 4.048 curve_name: N-methylacetamide ... dimethyldiazene curve_x: 2.00 shortname: 4.048_Nmethylacetamide--dimethyldiazene_2.00 geometry: NCIA_HB375x10:4.048_200 reference_value: -1.144 group: NH-N tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.049 N-methylacetamide ... methylamine 0.80 curve: 4.049 curve_name: N-methylacetamide ... methylamine curve_x: 0.80 shortname: 4.049_Nmethylacetamide--methylamine_0.80 geometry: NCIA_HB375x10:4.049_080 reference_value: -3.018 group: NH-N tags: "1HB,s66dimer,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.049 N-methylacetamide ... methylamine 0.85 curve: 4.049 curve_name: N-methylacetamide ... methylamine curve_x: 0.85 shortname: 4.049_Nmethylacetamide--methylamine_0.85 geometry: NCIA_HB375x10:4.049_085 reference_value: -5.326 group: NH-N tags: "1HB,s66dimer,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.049 N-methylacetamide ... methylamine 0.90 curve: 4.049 curve_name: N-methylacetamide ... methylamine curve_x: 0.90 shortname: 4.049_Nmethylacetamide--methylamine_0.90 geometry: NCIA_HB375x10:4.049_090 reference_value: -6.645 group: NH-N tags: "1HB,s66dimer,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.049 N-methylacetamide ... methylamine 0.95 curve: 4.049 curve_name: N-methylacetamide ... methylamine curve_x: 0.95 shortname: 4.049_Nmethylacetamide--methylamine_0.95 geometry: NCIA_HB375x10:4.049_095 reference_value: -7.291 group: NH-N tags: "1HB,s66dimer,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.049 N-methylacetamide ... methylamine 1.00 curve: 4.049 curve_name: N-methylacetamide ... methylamine curve_x: 1.00 shortname: 4.049_Nmethylacetamide--methylamine_1.00 geometry: NCIA_HB375x10:4.049_100 reference_value: -7.485 group: NH-N tags: "1HB,s66dimer,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.049 N-methylacetamide ... methylamine 1.05 curve: 4.049 curve_name: N-methylacetamide ... methylamine curve_x: 1.05 shortname: 4.049_Nmethylacetamide--methylamine_1.05 geometry: NCIA_HB375x10:4.049_105 reference_value: -7.386 group: NH-N tags: "1HB,s66dimer,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.049 N-methylacetamide ... methylamine 1.10 curve: 4.049 curve_name: N-methylacetamide ... methylamine curve_x: 1.10 shortname: 4.049_Nmethylacetamide--methylamine_1.10 geometry: NCIA_HB375x10:4.049_110 reference_value: -7.100 group: NH-N tags: "1HB,s66dimer,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.049 N-methylacetamide ... methylamine 1.25 curve: 4.049 curve_name: N-methylacetamide ... methylamine curve_x: 1.25 shortname: 4.049_Nmethylacetamide--methylamine_1.25 geometry: NCIA_HB375x10:4.049_125 reference_value: -5.790 group: NH-N tags: "1HB,s66dimer,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.049 N-methylacetamide ... methylamine 1.50 curve: 4.049 curve_name: N-methylacetamide ... methylamine curve_x: 1.50 shortname: 4.049_Nmethylacetamide--methylamine_1.50 geometry: NCIA_HB375x10:4.049_150 reference_value: -3.699 group: NH-N tags: "1HB,s66dimer,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.049 N-methylacetamide ... methylamine 2.00 curve: 4.049 curve_name: N-methylacetamide ... methylamine curve_x: 2.00 shortname: 4.049_Nmethylacetamide--methylamine_2.00 geometry: NCIA_HB375x10:4.049_200 reference_value: -1.549 group: NH-N tags: "1HB,s66dimer,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.050 N-methylacetamide ... methylazide 0.80 curve: 4.050 curve_name: N-methylacetamide ... methylazide curve_x: 0.80 shortname: 4.050_Nmethylacetamide--methylazide_0.80 geometry: NCIA_HB375x10:4.050_080 reference_value: -1.507 group: NH-N tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.050 N-methylacetamide ... methylazide 0.85 curve: 4.050 curve_name: N-methylacetamide ... methylazide curve_x: 0.85 shortname: 4.050_Nmethylacetamide--methylazide_0.85 geometry: NCIA_HB375x10:4.050_085 reference_value: -3.434 group: NH-N tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.050 N-methylacetamide ... methylazide 0.90 curve: 4.050 curve_name: N-methylacetamide ... methylazide curve_x: 0.90 shortname: 4.050_Nmethylacetamide--methylazide_0.90 geometry: NCIA_HB375x10:4.050_090 reference_value: -4.511 group: NH-N tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.050 N-methylacetamide ... methylazide 0.95 curve: 4.050 curve_name: N-methylacetamide ... methylazide curve_x: 0.95 shortname: 4.050_Nmethylacetamide--methylazide_0.95 geometry: NCIA_HB375x10:4.050_095 reference_value: -5.021 group: NH-N tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.050 N-methylacetamide ... methylazide 1.00 curve: 4.050 curve_name: N-methylacetamide ... methylazide curve_x: 1.00 shortname: 4.050_Nmethylacetamide--methylazide_1.00 geometry: NCIA_HB375x10:4.050_100 reference_value: -5.160 group: NH-N tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.050 N-methylacetamide ... methylazide 1.05 curve: 4.050 curve_name: N-methylacetamide ... methylazide curve_x: 1.05 shortname: 4.050_Nmethylacetamide--methylazide_1.05 geometry: NCIA_HB375x10:4.050_105 reference_value: -5.065 group: NH-N tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.050 N-methylacetamide ... methylazide 1.10 curve: 4.050 curve_name: N-methylacetamide ... methylazide curve_x: 1.10 shortname: 4.050_Nmethylacetamide--methylazide_1.10 geometry: NCIA_HB375x10:4.050_110 reference_value: -4.830 group: NH-N tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.050 N-methylacetamide ... methylazide 1.25 curve: 4.050 curve_name: N-methylacetamide ... methylazide curve_x: 1.25 shortname: 4.050_Nmethylacetamide--methylazide_1.25 geometry: NCIA_HB375x10:4.050_125 reference_value: -3.813 group: NH-N tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.050 N-methylacetamide ... methylazide 1.50 curve: 4.050 curve_name: N-methylacetamide ... methylazide curve_x: 1.50 shortname: 4.050_Nmethylacetamide--methylazide_1.50 geometry: NCIA_HB375x10:4.050_150 reference_value: -2.300 group: NH-N tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.050 N-methylacetamide ... methylazide 2.00 curve: 4.050 curve_name: N-methylacetamide ... methylazide curve_x: 2.00 shortname: 4.050_Nmethylacetamide--methylazide_2.00 geometry: NCIA_HB375x10:4.050_200 reference_value: -0.871 group: NH-N tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.051 N-methylacetamide ... N-methyl-2-propanimine 0.80 curve: 4.051 curve_name: N-methylacetamide ... N-methyl-2-propanimine curve_x: 0.80 shortname: 4.051_Nmethylacetamide--Nmethyl2propanimine_0.80 geometry: NCIA_HB375x10:4.051_080 reference_value: -4.037 group: NH-N tags: "1HB,s66mono,cluster100,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.051 N-methylacetamide ... N-methyl-2-propanimine 0.85 curve: 4.051 curve_name: N-methylacetamide ... N-methyl-2-propanimine curve_x: 0.85 shortname: 4.051_Nmethylacetamide--Nmethyl2propanimine_0.85 geometry: NCIA_HB375x10:4.051_085 reference_value: -6.617 group: NH-N tags: "1HB,s66mono,cluster100,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.051 N-methylacetamide ... N-methyl-2-propanimine 0.90 curve: 4.051 curve_name: N-methylacetamide ... N-methyl-2-propanimine curve_x: 0.90 shortname: 4.051_Nmethylacetamide--Nmethyl2propanimine_0.90 geometry: NCIA_HB375x10:4.051_090 reference_value: -8.125 group: NH-N tags: "1HB,s66mono,cluster100,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.051 N-methylacetamide ... N-methyl-2-propanimine 0.95 curve: 4.051 curve_name: N-methylacetamide ... N-methyl-2-propanimine curve_x: 0.95 shortname: 4.051_Nmethylacetamide--Nmethyl2propanimine_0.95 geometry: NCIA_HB375x10:4.051_095 reference_value: -8.892 group: NH-N tags: "1HB,s66mono,cluster100,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.051 N-methylacetamide ... N-methyl-2-propanimine 1.00 curve: 4.051 curve_name: N-methylacetamide ... N-methyl-2-propanimine curve_x: 1.00 shortname: 4.051_Nmethylacetamide--Nmethyl2propanimine_1.00 geometry: NCIA_HB375x10:4.051_100 reference_value: -9.154 group: NH-N tags: "1HB,s66mono,cluster100,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.051 N-methylacetamide ... N-methyl-2-propanimine 1.05 curve: 4.051 curve_name: N-methylacetamide ... N-methyl-2-propanimine curve_x: 1.05 shortname: 4.051_Nmethylacetamide--Nmethyl2propanimine_1.05 geometry: NCIA_HB375x10:4.051_105 reference_value: -9.079 group: NH-N tags: "1HB,s66mono,cluster100,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.051 N-methylacetamide ... N-methyl-2-propanimine 1.10 curve: 4.051 curve_name: N-methylacetamide ... N-methyl-2-propanimine curve_x: 1.10 shortname: 4.051_Nmethylacetamide--Nmethyl2propanimine_1.10 geometry: NCIA_HB375x10:4.051_110 reference_value: -8.785 group: NH-N tags: "1HB,s66mono,cluster100,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.051 N-methylacetamide ... N-methyl-2-propanimine 1.25 curve: 4.051 curve_name: N-methylacetamide ... N-methyl-2-propanimine curve_x: 1.25 shortname: 4.051_Nmethylacetamide--Nmethyl2propanimine_1.25 geometry: NCIA_HB375x10:4.051_125 reference_value: -7.326 group: NH-N tags: "1HB,s66mono,cluster100,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.051 N-methylacetamide ... N-methyl-2-propanimine 1.50 curve: 4.051 curve_name: N-methylacetamide ... N-methyl-2-propanimine curve_x: 1.50 shortname: 4.051_Nmethylacetamide--Nmethyl2propanimine_1.50 geometry: NCIA_HB375x10:4.051_150 reference_value: -4.839 group: NH-N tags: "1HB,s66mono,cluster100,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.051 N-methylacetamide ... N-methyl-2-propanimine 2.00 curve: 4.051 curve_name: N-methylacetamide ... N-methyl-2-propanimine curve_x: 2.00 shortname: 4.051_Nmethylacetamide--Nmethyl2propanimine_2.00 geometry: NCIA_HB375x10:4.051_200 reference_value: -2.084 group: NH-N tags: "1HB,s66mono,cluster100,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.052 N-methylacetamide ... pyridine 0.80 curve: 4.052 curve_name: N-methylacetamide ... pyridine curve_x: 0.80 shortname: 4.052_Nmethylacetamide--pyridine_0.80 geometry: NCIA_HB375x10:4.052_080 reference_value: -3.087 group: NH-N tags: "1HB,s66dimer,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.052 N-methylacetamide ... pyridine 0.85 curve: 4.052 curve_name: N-methylacetamide ... pyridine curve_x: 0.85 shortname: 4.052_Nmethylacetamide--pyridine_0.85 geometry: NCIA_HB375x10:4.052_085 reference_value: -5.518 group: NH-N tags: "1HB,s66dimer,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.052 N-methylacetamide ... pyridine 0.90 curve: 4.052 curve_name: N-methylacetamide ... pyridine curve_x: 0.90 shortname: 4.052_Nmethylacetamide--pyridine_0.90 geometry: NCIA_HB375x10:4.052_090 reference_value: -6.926 group: NH-N tags: "1HB,s66dimer,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.052 N-methylacetamide ... pyridine 0.95 curve: 4.052 curve_name: N-methylacetamide ... pyridine curve_x: 0.95 shortname: 4.052_Nmethylacetamide--pyridine_0.95 geometry: NCIA_HB375x10:4.052_095 reference_value: -7.632 group: NH-N tags: "1HB,s66dimer,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.052 N-methylacetamide ... pyridine 1.00 curve: 4.052 curve_name: N-methylacetamide ... pyridine curve_x: 1.00 shortname: 4.052_Nmethylacetamide--pyridine_1.00 geometry: NCIA_HB375x10:4.052_100 reference_value: -7.867 group: NH-N tags: "1HB,s66dimer,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.052 N-methylacetamide ... pyridine 1.05 curve: 4.052 curve_name: N-methylacetamide ... pyridine curve_x: 1.05 shortname: 4.052_Nmethylacetamide--pyridine_1.05 geometry: NCIA_HB375x10:4.052_105 reference_value: -7.791 group: NH-N tags: "1HB,s66dimer,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.052 N-methylacetamide ... pyridine 1.10 curve: 4.052 curve_name: N-methylacetamide ... pyridine curve_x: 1.10 shortname: 4.052_Nmethylacetamide--pyridine_1.10 geometry: NCIA_HB375x10:4.052_110 reference_value: -7.518 group: NH-N tags: "1HB,s66dimer,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.052 N-methylacetamide ... pyridine 1.25 curve: 4.052 curve_name: N-methylacetamide ... pyridine curve_x: 1.25 shortname: 4.052_Nmethylacetamide--pyridine_1.25 geometry: NCIA_HB375x10:4.052_125 reference_value: -6.202 group: NH-N tags: "1HB,s66dimer,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.052 N-methylacetamide ... pyridine 1.50 curve: 4.052 curve_name: N-methylacetamide ... pyridine curve_x: 1.50 shortname: 4.052_Nmethylacetamide--pyridine_1.50 geometry: NCIA_HB375x10:4.052_150 reference_value: -4.048 group: NH-N tags: "1HB,s66dimer,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.052 N-methylacetamide ... pyridine 2.00 curve: 4.052 curve_name: N-methylacetamide ... pyridine curve_x: 2.00 shortname: 4.052_Nmethylacetamide--pyridine_2.00 geometry: NCIA_HB375x10:4.052_200 reference_value: -1.767 group: NH-N tags: "1HB,s66dimer,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.053 N-methylacetamide ... trimethylamine 0.80 curve: 4.053 curve_name: N-methylacetamide ... trimethylamine curve_x: 0.80 shortname: 4.053_Nmethylacetamide--trimethylamine_0.80 geometry: NCIA_HB375x10:4.053_080 reference_value: -3.268 group: NH-N tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.053 N-methylacetamide ... trimethylamine 0.85 curve: 4.053 curve_name: N-methylacetamide ... trimethylamine curve_x: 0.85 shortname: 4.053_Nmethylacetamide--trimethylamine_0.85 geometry: NCIA_HB375x10:4.053_085 reference_value: -5.845 group: NH-N tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.053 N-methylacetamide ... trimethylamine 0.90 curve: 4.053 curve_name: N-methylacetamide ... trimethylamine curve_x: 0.90 shortname: 4.053_Nmethylacetamide--trimethylamine_0.90 geometry: NCIA_HB375x10:4.053_090 reference_value: -7.317 group: NH-N tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.053 N-methylacetamide ... trimethylamine 0.95 curve: 4.053 curve_name: N-methylacetamide ... trimethylamine curve_x: 0.95 shortname: 4.053_Nmethylacetamide--trimethylamine_0.95 geometry: NCIA_HB375x10:4.053_095 reference_value: -8.034 group: NH-N tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.053 N-methylacetamide ... trimethylamine 1.00 curve: 4.053 curve_name: N-methylacetamide ... trimethylamine curve_x: 1.00 shortname: 4.053_Nmethylacetamide--trimethylamine_1.00 geometry: NCIA_HB375x10:4.053_100 reference_value: -8.243 group: NH-N tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.053 N-methylacetamide ... trimethylamine 1.05 curve: 4.053 curve_name: N-methylacetamide ... trimethylamine curve_x: 1.05 shortname: 4.053_Nmethylacetamide--trimethylamine_1.05 geometry: NCIA_HB375x10:4.053_105 reference_value: -8.122 group: NH-N tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.053 N-methylacetamide ... trimethylamine 1.10 curve: 4.053 curve_name: N-methylacetamide ... trimethylamine curve_x: 1.10 shortname: 4.053_Nmethylacetamide--trimethylamine_1.10 geometry: NCIA_HB375x10:4.053_110 reference_value: -7.793 group: NH-N tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.053 N-methylacetamide ... trimethylamine 1.25 curve: 4.053 curve_name: N-methylacetamide ... trimethylamine curve_x: 1.25 shortname: 4.053_Nmethylacetamide--trimethylamine_1.25 geometry: NCIA_HB375x10:4.053_125 reference_value: -6.297 group: NH-N tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.053 N-methylacetamide ... trimethylamine 1.50 curve: 4.053 curve_name: N-methylacetamide ... trimethylamine curve_x: 1.50 shortname: 4.053_Nmethylacetamide--trimethylamine_1.50 geometry: NCIA_HB375x10:4.053_150 reference_value: -3.931 group: NH-N tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.053 N-methylacetamide ... trimethylamine 2.00 curve: 4.053 curve_name: N-methylacetamide ... trimethylamine curve_x: 2.00 shortname: 4.053_Nmethylacetamide--trimethylamine_2.00 geometry: NCIA_HB375x10:4.053_200 reference_value: -1.539 group: NH-N tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.001 ethyne ... acetaldehyde 0.80 curve: 5.001 curve_name: ethyne ... acetaldehyde curve_x: 0.80 shortname: 5.001_ethyne--acetaldehyde_0.80 geometry: NCIA_HB375x10:5.001_080 reference_value: -0.261 group: CH-O tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.001 ethyne ... acetaldehyde 0.85 curve: 5.001 curve_name: ethyne ... acetaldehyde curve_x: 0.85 shortname: 5.001_ethyne--acetaldehyde_0.85 geometry: NCIA_HB375x10:5.001_085 reference_value: -1.860 group: CH-O tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.001 ethyne ... acetaldehyde 0.90 curve: 5.001 curve_name: ethyne ... acetaldehyde curve_x: 0.90 shortname: 5.001_ethyne--acetaldehyde_0.90 geometry: NCIA_HB375x10:5.001_090 reference_value: -2.764 group: CH-O tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.001 ethyne ... acetaldehyde 0.95 curve: 5.001 curve_name: ethyne ... acetaldehyde curve_x: 0.95 shortname: 5.001_ethyne--acetaldehyde_0.95 geometry: NCIA_HB375x10:5.001_095 reference_value: -3.207 group: CH-O tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.001 ethyne ... acetaldehyde 1.00 curve: 5.001 curve_name: ethyne ... acetaldehyde curve_x: 1.00 shortname: 5.001_ethyne--acetaldehyde_1.00 geometry: NCIA_HB375x10:5.001_100 reference_value: -3.355 group: CH-O tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.001 ethyne ... acetaldehyde 1.05 curve: 5.001 curve_name: ethyne ... acetaldehyde curve_x: 1.05 shortname: 5.001_ethyne--acetaldehyde_1.05 geometry: NCIA_HB375x10:5.001_105 reference_value: -3.318 group: CH-O tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.001 ethyne ... acetaldehyde 1.10 curve: 5.001 curve_name: ethyne ... acetaldehyde curve_x: 1.10 shortname: 5.001_ethyne--acetaldehyde_1.10 geometry: NCIA_HB375x10:5.001_110 reference_value: -3.172 group: CH-O tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.001 ethyne ... acetaldehyde 1.25 curve: 5.001 curve_name: ethyne ... acetaldehyde curve_x: 1.25 shortname: 5.001_ethyne--acetaldehyde_1.25 geometry: NCIA_HB375x10:5.001_125 reference_value: -2.493 group: CH-O tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.001 ethyne ... acetaldehyde 1.50 curve: 5.001 curve_name: ethyne ... acetaldehyde curve_x: 1.50 shortname: 5.001_ethyne--acetaldehyde_1.50 geometry: NCIA_HB375x10:5.001_150 reference_value: -1.478 group: CH-O tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.001 ethyne ... acetaldehyde 2.00 curve: 5.001 curve_name: ethyne ... acetaldehyde curve_x: 2.00 shortname: 5.001_ethyne--acetaldehyde_2.00 geometry: NCIA_HB375x10:5.001_200 reference_value: -0.540 group: CH-O tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.002 ethyne ... acetamide 0.80 curve: 5.002 curve_name: ethyne ... acetamide curve_x: 0.80 shortname: 5.002_ethyne--acetamide_0.80 geometry: NCIA_HB375x10:5.002_080 reference_value: -0.936 group: CH-O tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.002 ethyne ... acetamide 0.85 curve: 5.002 curve_name: ethyne ... acetamide curve_x: 0.85 shortname: 5.002_ethyne--acetamide_0.85 geometry: NCIA_HB375x10:5.002_085 reference_value: -2.761 group: CH-O tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.002 ethyne ... acetamide 0.90 curve: 5.002 curve_name: ethyne ... acetamide curve_x: 0.90 shortname: 5.002_ethyne--acetamide_0.90 geometry: NCIA_HB375x10:5.002_090 reference_value: -3.802 group: CH-O tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.002 ethyne ... acetamide 0.95 curve: 5.002 curve_name: ethyne ... acetamide curve_x: 0.95 shortname: 5.002_ethyne--acetamide_0.95 geometry: NCIA_HB375x10:5.002_095 reference_value: -4.318 group: CH-O tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.002 ethyne ... acetamide 1.00 curve: 5.002 curve_name: ethyne ... acetamide curve_x: 1.00 shortname: 5.002_ethyne--acetamide_1.00 geometry: NCIA_HB375x10:5.002_100 reference_value: -4.491 group: CH-O tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.002 ethyne ... acetamide 1.05 curve: 5.002 curve_name: ethyne ... acetamide curve_x: 1.05 shortname: 5.002_ethyne--acetamide_1.05 geometry: NCIA_HB375x10:5.002_105 reference_value: -4.445 group: CH-O tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.002 ethyne ... acetamide 1.10 curve: 5.002 curve_name: ethyne ... acetamide curve_x: 1.10 shortname: 5.002_ethyne--acetamide_1.10 geometry: NCIA_HB375x10:5.002_110 reference_value: -4.266 group: CH-O tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.002 ethyne ... acetamide 1.25 curve: 5.002 curve_name: ethyne ... acetamide curve_x: 1.25 shortname: 5.002_ethyne--acetamide_1.25 geometry: NCIA_HB375x10:5.002_125 reference_value: -3.418 group: CH-O tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.002 ethyne ... acetamide 1.50 curve: 5.002 curve_name: ethyne ... acetamide curve_x: 1.50 shortname: 5.002_ethyne--acetamide_1.50 geometry: NCIA_HB375x10:5.002_150 reference_value: -2.104 group: CH-O tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.002 ethyne ... acetamide 2.00 curve: 5.002 curve_name: ethyne ... acetamide curve_x: 2.00 shortname: 5.002_ethyne--acetamide_2.00 geometry: NCIA_HB375x10:5.002_200 reference_value: -0.817 group: CH-O tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.003 ethyne ... acetic acid 0.80 curve: 5.003 curve_name: ethyne ... acetic acid curve_x: 0.80 shortname: 5.003_ethyne--aceticacid_0.80 geometry: NCIA_HB375x10:5.003_080 reference_value: -0.294 group: CH-O tags: "1HB,s66mono,cluster020,cluster050,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.003 ethyne ... acetic acid 0.85 curve: 5.003 curve_name: ethyne ... acetic acid curve_x: 0.85 shortname: 5.003_ethyne--aceticacid_0.85 geometry: NCIA_HB375x10:5.003_085 reference_value: -1.990 group: CH-O tags: "1HB,s66mono,cluster020,cluster050,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.003 ethyne ... acetic acid 0.90 curve: 5.003 curve_name: ethyne ... acetic acid curve_x: 0.90 shortname: 5.003_ethyne--aceticacid_0.90 geometry: NCIA_HB375x10:5.003_090 reference_value: -2.949 group: CH-O tags: "1HB,s66mono,cluster020,cluster050,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.003 ethyne ... acetic acid 0.95 curve: 5.003 curve_name: ethyne ... acetic acid curve_x: 0.95 shortname: 5.003_ethyne--aceticacid_0.95 geometry: NCIA_HB375x10:5.003_095 reference_value: -3.419 group: CH-O tags: "1HB,s66mono,cluster020,cluster050,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.003 ethyne ... acetic acid 1.00 curve: 5.003 curve_name: ethyne ... acetic acid curve_x: 1.00 shortname: 5.003_ethyne--aceticacid_1.00 geometry: NCIA_HB375x10:5.003_100 reference_value: -3.574 group: CH-O tags: "1HB,s66mono,cluster020,cluster050,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.003 ethyne ... acetic acid 1.05 curve: 5.003 curve_name: ethyne ... acetic acid curve_x: 1.05 shortname: 5.003_ethyne--aceticacid_1.05 geometry: NCIA_HB375x10:5.003_105 reference_value: -3.534 group: CH-O tags: "1HB,s66mono,cluster020,cluster050,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.003 ethyne ... acetic acid 1.10 curve: 5.003 curve_name: ethyne ... acetic acid curve_x: 1.10 shortname: 5.003_ethyne--aceticacid_1.10 geometry: NCIA_HB375x10:5.003_110 reference_value: -3.376 group: CH-O tags: "1HB,s66mono,cluster020,cluster050,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.003 ethyne ... acetic acid 1.25 curve: 5.003 curve_name: ethyne ... acetic acid curve_x: 1.25 shortname: 5.003_ethyne--aceticacid_1.25 geometry: NCIA_HB375x10:5.003_125 reference_value: -2.646 group: CH-O tags: "1HB,s66mono,cluster020,cluster050,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.003 ethyne ... acetic acid 1.50 curve: 5.003 curve_name: ethyne ... acetic acid curve_x: 1.50 shortname: 5.003_ethyne--aceticacid_1.50 geometry: NCIA_HB375x10:5.003_150 reference_value: -1.557 group: CH-O tags: "1HB,s66mono,cluster020,cluster050,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.003 ethyne ... acetic acid 2.00 curve: 5.003 curve_name: ethyne ... acetic acid curve_x: 2.00 shortname: 5.003_ethyne--aceticacid_2.00 geometry: NCIA_HB375x10:5.003_200 reference_value: -0.557 group: CH-O tags: "1HB,s66mono,cluster020,cluster050,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.004 ethyne ... acetone 0.80 curve: 5.004 curve_name: ethyne ... acetone curve_x: 0.80 shortname: 5.004_ethyne--acetone_0.80 geometry: NCIA_HB375x10:5.004_080 reference_value: -0.386 group: CH-O tags: "1HB,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.004 ethyne ... acetone 0.85 curve: 5.004 curve_name: ethyne ... acetone curve_x: 0.85 shortname: 5.004_ethyne--acetone_0.85 geometry: NCIA_HB375x10:5.004_085 reference_value: -2.083 group: CH-O tags: "1HB,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.004 ethyne ... acetone 0.90 curve: 5.004 curve_name: ethyne ... acetone curve_x: 0.90 shortname: 5.004_ethyne--acetone_0.90 geometry: NCIA_HB375x10:5.004_090 reference_value: -3.048 group: CH-O tags: "1HB,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.004 ethyne ... acetone 0.95 curve: 5.004 curve_name: ethyne ... acetone curve_x: 0.95 shortname: 5.004_ethyne--acetone_0.95 geometry: NCIA_HB375x10:5.004_095 reference_value: -3.528 group: CH-O tags: "1HB,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.004 ethyne ... acetone 1.00 curve: 5.004 curve_name: ethyne ... acetone curve_x: 1.00 shortname: 5.004_ethyne--acetone_1.00 geometry: NCIA_HB375x10:5.004_100 reference_value: -3.693 group: CH-O tags: "1HB,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.004 ethyne ... acetone 1.05 curve: 5.004 curve_name: ethyne ... acetone curve_x: 1.05 shortname: 5.004_ethyne--acetone_1.05 geometry: NCIA_HB375x10:5.004_105 reference_value: -3.660 group: CH-O tags: "1HB,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.004 ethyne ... acetone 1.10 curve: 5.004 curve_name: ethyne ... acetone curve_x: 1.10 shortname: 5.004_ethyne--acetone_1.10 geometry: NCIA_HB375x10:5.004_110 reference_value: -3.508 group: CH-O tags: "1HB,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.004 ethyne ... acetone 1.25 curve: 5.004 curve_name: ethyne ... acetone curve_x: 1.25 shortname: 5.004_ethyne--acetone_1.25 geometry: NCIA_HB375x10:5.004_125 reference_value: -2.781 group: CH-O tags: "1HB,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.004 ethyne ... acetone 1.50 curve: 5.004 curve_name: ethyne ... acetone curve_x: 1.50 shortname: 5.004_ethyne--acetone_1.50 geometry: NCIA_HB375x10:5.004_150 reference_value: -1.673 group: CH-O tags: "1HB,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.004 ethyne ... acetone 2.00 curve: 5.004 curve_name: ethyne ... acetone curve_x: 2.00 shortname: 5.004_ethyne--acetone_2.00 geometry: NCIA_HB375x10:5.004_200 reference_value: -0.626 group: CH-O tags: "1HB,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.005 ethyne ... dimethylcarbonate 0.80 curve: 5.005 curve_name: ethyne ... dimethylcarbonate curve_x: 0.80 shortname: 5.005_ethyne--dimethylcarbonate_0.80 geometry: NCIA_HB375x10:5.005_080 reference_value: -0.758 group: CH-O tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.005 ethyne ... dimethylcarbonate 0.85 curve: 5.005 curve_name: ethyne ... dimethylcarbonate curve_x: 0.85 shortname: 5.005_ethyne--dimethylcarbonate_0.85 geometry: NCIA_HB375x10:5.005_085 reference_value: -2.512 group: CH-O tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.005 ethyne ... dimethylcarbonate 0.90 curve: 5.005 curve_name: ethyne ... dimethylcarbonate curve_x: 0.90 shortname: 5.005_ethyne--dimethylcarbonate_0.90 geometry: NCIA_HB375x10:5.005_090 reference_value: -3.492 group: CH-O tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.005 ethyne ... dimethylcarbonate 0.95 curve: 5.005 curve_name: ethyne ... dimethylcarbonate curve_x: 0.95 shortname: 5.005_ethyne--dimethylcarbonate_0.95 geometry: NCIA_HB375x10:5.005_095 reference_value: -3.965 group: CH-O tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.005 ethyne ... dimethylcarbonate 1.00 curve: 5.005 curve_name: ethyne ... dimethylcarbonate curve_x: 1.00 shortname: 5.005_ethyne--dimethylcarbonate_1.00 geometry: NCIA_HB375x10:5.005_100 reference_value: -4.107 group: CH-O tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.005 ethyne ... dimethylcarbonate 1.05 curve: 5.005 curve_name: ethyne ... dimethylcarbonate curve_x: 1.05 shortname: 5.005_ethyne--dimethylcarbonate_1.05 geometry: NCIA_HB375x10:5.005_105 reference_value: -4.045 group: CH-O tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.005 ethyne ... dimethylcarbonate 1.10 curve: 5.005 curve_name: ethyne ... dimethylcarbonate curve_x: 1.10 shortname: 5.005_ethyne--dimethylcarbonate_1.10 geometry: NCIA_HB375x10:5.005_110 reference_value: -3.861 group: CH-O tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.005 ethyne ... dimethylcarbonate 1.25 curve: 5.005 curve_name: ethyne ... dimethylcarbonate curve_x: 1.25 shortname: 5.005_ethyne--dimethylcarbonate_1.25 geometry: NCIA_HB375x10:5.005_125 reference_value: -3.043 group: CH-O tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.005 ethyne ... dimethylcarbonate 1.50 curve: 5.005 curve_name: ethyne ... dimethylcarbonate curve_x: 1.50 shortname: 5.005_ethyne--dimethylcarbonate_1.50 geometry: NCIA_HB375x10:5.005_150 reference_value: -1.827 group: CH-O tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.005 ethyne ... dimethylcarbonate 2.00 curve: 5.005 curve_name: ethyne ... dimethylcarbonate curve_x: 2.00 shortname: 5.005_ethyne--dimethylcarbonate_2.00 geometry: NCIA_HB375x10:5.005_200 reference_value: -0.678 group: CH-O tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.006 ethyne ... dimethylether 0.80 curve: 5.006 curve_name: ethyne ... dimethylether curve_x: 0.80 shortname: 5.006_ethyne--dimethylether_0.80 geometry: NCIA_HB375x10:5.006_080 reference_value: -0.303 group: CH-O tags: "1HB,cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.006 ethyne ... dimethylether 0.85 curve: 5.006 curve_name: ethyne ... dimethylether curve_x: 0.85 shortname: 5.006_ethyne--dimethylether_0.85 geometry: NCIA_HB375x10:5.006_085 reference_value: -1.963 group: CH-O tags: "1HB,cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.006 ethyne ... dimethylether 0.90 curve: 5.006 curve_name: ethyne ... dimethylether curve_x: 0.90 shortname: 5.006_ethyne--dimethylether_0.90 geometry: NCIA_HB375x10:5.006_090 reference_value: -2.895 group: CH-O tags: "1HB,cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.006 ethyne ... dimethylether 0.95 curve: 5.006 curve_name: ethyne ... dimethylether curve_x: 0.95 shortname: 5.006_ethyne--dimethylether_0.95 geometry: NCIA_HB375x10:5.006_095 reference_value: -3.345 group: CH-O tags: "1HB,cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.006 ethyne ... dimethylether 1.00 curve: 5.006 curve_name: ethyne ... dimethylether curve_x: 1.00 shortname: 5.006_ethyne--dimethylether_1.00 geometry: NCIA_HB375x10:5.006_100 reference_value: -3.485 group: CH-O tags: "1HB,cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.006 ethyne ... dimethylether 1.05 curve: 5.006 curve_name: ethyne ... dimethylether curve_x: 1.05 shortname: 5.006_ethyne--dimethylether_1.05 geometry: NCIA_HB375x10:5.006_105 reference_value: -3.432 group: CH-O tags: "1HB,cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.006 ethyne ... dimethylether 1.10 curve: 5.006 curve_name: ethyne ... dimethylether curve_x: 1.10 shortname: 5.006_ethyne--dimethylether_1.10 geometry: NCIA_HB375x10:5.006_110 reference_value: -3.264 group: CH-O tags: "1HB,cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.006 ethyne ... dimethylether 1.25 curve: 5.006 curve_name: ethyne ... dimethylether curve_x: 1.25 shortname: 5.006_ethyne--dimethylether_1.25 geometry: NCIA_HB375x10:5.006_125 reference_value: -2.522 group: CH-O tags: "1HB,cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.006 ethyne ... dimethylether 1.50 curve: 5.006 curve_name: ethyne ... dimethylether curve_x: 1.50 shortname: 5.006_ethyne--dimethylether_1.50 geometry: NCIA_HB375x10:5.006_150 reference_value: -1.451 group: CH-O tags: "1HB,cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.006 ethyne ... dimethylether 2.00 curve: 5.006 curve_name: ethyne ... dimethylether curve_x: 2.00 shortname: 5.006_ethyne--dimethylether_2.00 geometry: NCIA_HB375x10:5.006_200 reference_value: -0.508 group: CH-O tags: "1HB,cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.007 ethyne ... dimethylperoxide 0.80 curve: 5.007 curve_name: ethyne ... dimethylperoxide curve_x: 0.80 shortname: 5.007_ethyne--dimethylperoxide_0.80 geometry: NCIA_HB375x10:5.007_080 reference_value: -0.364 group: CH-O tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.007 ethyne ... dimethylperoxide 0.85 curve: 5.007 curve_name: ethyne ... dimethylperoxide curve_x: 0.85 shortname: 5.007_ethyne--dimethylperoxide_0.85 geometry: NCIA_HB375x10:5.007_085 reference_value: -1.896 group: CH-O tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.007 ethyne ... dimethylperoxide 0.90 curve: 5.007 curve_name: ethyne ... dimethylperoxide curve_x: 0.90 shortname: 5.007_ethyne--dimethylperoxide_0.90 geometry: NCIA_HB375x10:5.007_090 reference_value: -2.737 group: CH-O tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.007 ethyne ... dimethylperoxide 0.95 curve: 5.007 curve_name: ethyne ... dimethylperoxide curve_x: 0.95 shortname: 5.007_ethyne--dimethylperoxide_0.95 geometry: NCIA_HB375x10:5.007_095 reference_value: -3.130 group: CH-O tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.007 ethyne ... dimethylperoxide 1.00 curve: 5.007 curve_name: ethyne ... dimethylperoxide curve_x: 1.00 shortname: 5.007_ethyne--dimethylperoxide_1.00 geometry: NCIA_HB375x10:5.007_100 reference_value: -3.236 group: CH-O tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.007 ethyne ... dimethylperoxide 1.05 curve: 5.007 curve_name: ethyne ... dimethylperoxide curve_x: 1.05 shortname: 5.007_ethyne--dimethylperoxide_1.05 geometry: NCIA_HB375x10:5.007_105 reference_value: -3.168 group: CH-O tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.007 ethyne ... dimethylperoxide 1.10 curve: 5.007 curve_name: ethyne ... dimethylperoxide curve_x: 1.10 shortname: 5.007_ethyne--dimethylperoxide_1.10 geometry: NCIA_HB375x10:5.007_110 reference_value: -2.998 group: CH-O tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.007 ethyne ... dimethylperoxide 1.25 curve: 5.007 curve_name: ethyne ... dimethylperoxide curve_x: 1.25 shortname: 5.007_ethyne--dimethylperoxide_1.25 geometry: NCIA_HB375x10:5.007_125 reference_value: -2.291 group: CH-O tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.007 ethyne ... dimethylperoxide 1.50 curve: 5.007 curve_name: ethyne ... dimethylperoxide curve_x: 1.50 shortname: 5.007_ethyne--dimethylperoxide_1.50 geometry: NCIA_HB375x10:5.007_150 reference_value: -1.307 group: CH-O tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.007 ethyne ... dimethylperoxide 2.00 curve: 5.007 curve_name: ethyne ... dimethylperoxide curve_x: 2.00 shortname: 5.007_ethyne--dimethylperoxide_2.00 geometry: NCIA_HB375x10:5.007_200 reference_value: -0.450 group: CH-O tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.008 ethyne ... methanol 0.80 curve: 5.008 curve_name: ethyne ... methanol curve_x: 0.80 shortname: 5.008_ethyne--methanol_0.80 geometry: NCIA_HB375x10:5.008_080 reference_value: -0.299 group: CH-O tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.008 ethyne ... methanol 0.85 curve: 5.008 curve_name: ethyne ... methanol curve_x: 0.85 shortname: 5.008_ethyne--methanol_0.85 geometry: NCIA_HB375x10:5.008_085 reference_value: -1.939 group: CH-O tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.008 ethyne ... methanol 0.90 curve: 5.008 curve_name: ethyne ... methanol curve_x: 0.90 shortname: 5.008_ethyne--methanol_0.90 geometry: NCIA_HB375x10:5.008_090 reference_value: -2.853 group: CH-O tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.008 ethyne ... methanol 0.95 curve: 5.008 curve_name: ethyne ... methanol curve_x: 0.95 shortname: 5.008_ethyne--methanol_0.95 geometry: NCIA_HB375x10:5.008_095 reference_value: -3.289 group: CH-O tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.008 ethyne ... methanol 1.00 curve: 5.008 curve_name: ethyne ... methanol curve_x: 1.00 shortname: 5.008_ethyne--methanol_1.00 geometry: NCIA_HB375x10:5.008_100 reference_value: -3.423 group: CH-O tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.008 ethyne ... methanol 1.05 curve: 5.008 curve_name: ethyne ... methanol curve_x: 1.05 shortname: 5.008_ethyne--methanol_1.05 geometry: NCIA_HB375x10:5.008_105 reference_value: -3.369 group: CH-O tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.008 ethyne ... methanol 1.10 curve: 5.008 curve_name: ethyne ... methanol curve_x: 1.10 shortname: 5.008_ethyne--methanol_1.10 geometry: NCIA_HB375x10:5.008_110 reference_value: -3.205 group: CH-O tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.008 ethyne ... methanol 1.25 curve: 5.008 curve_name: ethyne ... methanol curve_x: 1.25 shortname: 5.008_ethyne--methanol_1.25 geometry: NCIA_HB375x10:5.008_125 reference_value: -2.489 group: CH-O tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.008 ethyne ... methanol 1.50 curve: 5.008 curve_name: ethyne ... methanol curve_x: 1.50 shortname: 5.008_ethyne--methanol_1.50 geometry: NCIA_HB375x10:5.008_150 reference_value: -1.466 group: CH-O tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.008 ethyne ... methanol 2.00 curve: 5.008 curve_name: ethyne ... methanol curve_x: 2.00 shortname: 5.008_ethyne--methanol_2.00 geometry: NCIA_HB375x10:5.008_200 reference_value: -0.549 group: CH-O tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.009 ethyne ... methylacetate 0.80 curve: 5.009 curve_name: ethyne ... methylacetate curve_x: 0.80 shortname: 5.009_ethyne--methylacetate_0.80 geometry: NCIA_HB375x10:5.009_080 reference_value: -0.607 group: CH-O tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.009 ethyne ... methylacetate 0.85 curve: 5.009 curve_name: ethyne ... methylacetate curve_x: 0.85 shortname: 5.009_ethyne--methylacetate_0.85 geometry: NCIA_HB375x10:5.009_085 reference_value: -2.344 group: CH-O tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.009 ethyne ... methylacetate 0.90 curve: 5.009 curve_name: ethyne ... methylacetate curve_x: 0.90 shortname: 5.009_ethyne--methylacetate_0.90 geometry: NCIA_HB375x10:5.009_090 reference_value: -3.318 group: CH-O tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.009 ethyne ... methylacetate 0.95 curve: 5.009 curve_name: ethyne ... methylacetate curve_x: 0.95 shortname: 5.009_ethyne--methylacetate_0.95 geometry: NCIA_HB375x10:5.009_095 reference_value: -3.790 group: CH-O tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.009 ethyne ... methylacetate 1.00 curve: 5.009 curve_name: ethyne ... methylacetate curve_x: 1.00 shortname: 5.009_ethyne--methylacetate_1.00 geometry: NCIA_HB375x10:5.009_100 reference_value: -3.937 group: CH-O tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.009 ethyne ... methylacetate 1.05 curve: 5.009 curve_name: ethyne ... methylacetate curve_x: 1.05 shortname: 5.009_ethyne--methylacetate_1.05 geometry: NCIA_HB375x10:5.009_105 reference_value: -3.882 group: CH-O tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.009 ethyne ... methylacetate 1.10 curve: 5.009 curve_name: ethyne ... methylacetate curve_x: 1.10 shortname: 5.009_ethyne--methylacetate_1.10 geometry: NCIA_HB375x10:5.009_110 reference_value: -3.705 group: CH-O tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.009 ethyne ... methylacetate 1.25 curve: 5.009 curve_name: ethyne ... methylacetate curve_x: 1.25 shortname: 5.009_ethyne--methylacetate_1.25 geometry: NCIA_HB375x10:5.009_125 reference_value: -2.914 group: CH-O tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.009 ethyne ... methylacetate 1.50 curve: 5.009 curve_name: ethyne ... methylacetate curve_x: 1.50 shortname: 5.009_ethyne--methylacetate_1.50 geometry: NCIA_HB375x10:5.009_150 reference_value: -1.734 group: CH-O tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.009 ethyne ... methylacetate 2.00 curve: 5.009 curve_name: ethyne ... methylacetate curve_x: 2.00 shortname: 5.009_ethyne--methylacetate_2.00 geometry: NCIA_HB375x10:5.009_200 reference_value: -0.628 group: CH-O tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.010 ethyne ... nitromethane 0.80 curve: 5.010 curve_name: ethyne ... nitromethane curve_x: 0.80 shortname: 5.010_ethyne--nitromethane_0.80 geometry: NCIA_HB375x10:5.010_080 reference_value: 0.000 group: CH-O tags: "1HB,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.010 ethyne ... nitromethane 0.85 curve: 5.010 curve_name: ethyne ... nitromethane curve_x: 0.85 shortname: 5.010_ethyne--nitromethane_0.85 geometry: NCIA_HB375x10:5.010_085 reference_value: -1.652 group: CH-O tags: "1HB,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.010 ethyne ... nitromethane 0.90 curve: 5.010 curve_name: ethyne ... nitromethane curve_x: 0.90 shortname: 5.010_ethyne--nitromethane_0.90 geometry: NCIA_HB375x10:5.010_090 reference_value: -2.555 group: CH-O tags: "1HB,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.010 ethyne ... nitromethane 0.95 curve: 5.010 curve_name: ethyne ... nitromethane curve_x: 0.95 shortname: 5.010_ethyne--nitromethane_0.95 geometry: NCIA_HB375x10:5.010_095 reference_value: -2.975 group: CH-O tags: "1HB,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.010 ethyne ... nitromethane 1.00 curve: 5.010 curve_name: ethyne ... nitromethane curve_x: 1.00 shortname: 5.010_ethyne--nitromethane_1.00 geometry: NCIA_HB375x10:5.010_100 reference_value: -3.094 group: CH-O tags: "1HB,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.010 ethyne ... nitromethane 1.05 curve: 5.010 curve_name: ethyne ... nitromethane curve_x: 1.05 shortname: 5.010_ethyne--nitromethane_1.05 geometry: NCIA_HB375x10:5.010_105 reference_value: -3.031 group: CH-O tags: "1HB,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.010 ethyne ... nitromethane 1.10 curve: 5.010 curve_name: ethyne ... nitromethane curve_x: 1.10 shortname: 5.010_ethyne--nitromethane_1.10 geometry: NCIA_HB375x10:5.010_110 reference_value: -2.864 group: CH-O tags: "1HB,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.010 ethyne ... nitromethane 1.25 curve: 5.010 curve_name: ethyne ... nitromethane curve_x: 1.25 shortname: 5.010_ethyne--nitromethane_1.25 geometry: NCIA_HB375x10:5.010_125 reference_value: -2.170 group: CH-O tags: "1HB,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.010 ethyne ... nitromethane 1.50 curve: 5.010 curve_name: ethyne ... nitromethane curve_x: 1.50 shortname: 5.010_ethyne--nitromethane_1.50 geometry: NCIA_HB375x10:5.010_150 reference_value: -1.215 group: CH-O tags: "1HB,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.010 ethyne ... nitromethane 2.00 curve: 5.010 curve_name: ethyne ... nitromethane curve_x: 2.00 shortname: 5.010_ethyne--nitromethane_2.00 geometry: NCIA_HB375x10:5.010_200 reference_value: -0.408 group: CH-O tags: "1HB,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.011 ethyne ... nitrosomethane 0.80 curve: 5.011 curve_name: ethyne ... nitrosomethane curve_x: 0.80 shortname: 5.011_ethyne--nitrosomethane_0.80 geometry: NCIA_HB375x10:5.011_080 reference_value: 0.330 group: CH-O tags: "1HB,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.011 ethyne ... nitrosomethane 0.85 curve: 5.011 curve_name: ethyne ... nitrosomethane curve_x: 0.85 shortname: 5.011_ethyne--nitrosomethane_0.85 geometry: NCIA_HB375x10:5.011_085 reference_value: -0.948 group: CH-O tags: "1HB,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.011 ethyne ... nitrosomethane 0.90 curve: 5.011 curve_name: ethyne ... nitrosomethane curve_x: 0.90 shortname: 5.011_ethyne--nitrosomethane_0.90 geometry: NCIA_HB375x10:5.011_090 reference_value: -1.657 group: CH-O tags: "1HB,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.011 ethyne ... nitrosomethane 0.95 curve: 5.011 curve_name: ethyne ... nitrosomethane curve_x: 0.95 shortname: 5.011_ethyne--nitrosomethane_0.95 geometry: NCIA_HB375x10:5.011_095 reference_value: -2.002 group: CH-O tags: "1HB,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.011 ethyne ... nitrosomethane 1.00 curve: 5.011 curve_name: ethyne ... nitrosomethane curve_x: 1.00 shortname: 5.011_ethyne--nitrosomethane_1.00 geometry: NCIA_HB375x10:5.011_100 reference_value: -2.118 group: CH-O tags: "1HB,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.011 ethyne ... nitrosomethane 1.05 curve: 5.011 curve_name: ethyne ... nitrosomethane curve_x: 1.05 shortname: 5.011_ethyne--nitrosomethane_1.05 geometry: NCIA_HB375x10:5.011_105 reference_value: -2.096 group: CH-O tags: "1HB,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.011 ethyne ... nitrosomethane 1.10 curve: 5.011 curve_name: ethyne ... nitrosomethane curve_x: 1.10 shortname: 5.011_ethyne--nitrosomethane_1.10 geometry: NCIA_HB375x10:5.011_110 reference_value: -1.993 group: CH-O tags: "1HB,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.011 ethyne ... nitrosomethane 1.25 curve: 5.011 curve_name: ethyne ... nitrosomethane curve_x: 1.25 shortname: 5.011_ethyne--nitrosomethane_1.25 geometry: NCIA_HB375x10:5.011_125 reference_value: -1.524 group: CH-O tags: "1HB,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.011 ethyne ... nitrosomethane 1.50 curve: 5.011 curve_name: ethyne ... nitrosomethane curve_x: 1.50 shortname: 5.011_ethyne--nitrosomethane_1.50 geometry: NCIA_HB375x10:5.011_150 reference_value: -0.855 group: CH-O tags: "1HB,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.011 ethyne ... nitrosomethane 2.00 curve: 5.011 curve_name: ethyne ... nitrosomethane curve_x: 2.00 shortname: 5.011_ethyne--nitrosomethane_2.00 geometry: NCIA_HB375x10:5.011_200 reference_value: -0.281 group: CH-O tags: "1HB,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.012 ethyne ... N-methylacetamide 0.80 curve: 5.012 curve_name: ethyne ... N-methylacetamide curve_x: 0.80 shortname: 5.012_ethyne--Nmethylacetamide_0.80 geometry: NCIA_HB375x10:5.012_080 reference_value: -1.069 group: CH-O tags: "1HB,s66mono,cluster100,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.012 ethyne ... N-methylacetamide 0.85 curve: 5.012 curve_name: ethyne ... N-methylacetamide curve_x: 0.85 shortname: 5.012_ethyne--Nmethylacetamide_0.85 geometry: NCIA_HB375x10:5.012_085 reference_value: -2.921 group: CH-O tags: "1HB,s66mono,cluster100,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.012 ethyne ... N-methylacetamide 0.90 curve: 5.012 curve_name: ethyne ... N-methylacetamide curve_x: 0.90 shortname: 5.012_ethyne--Nmethylacetamide_0.90 geometry: NCIA_HB375x10:5.012_090 reference_value: -3.980 group: CH-O tags: "1HB,s66mono,cluster100,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.012 ethyne ... N-methylacetamide 0.95 curve: 5.012 curve_name: ethyne ... N-methylacetamide curve_x: 0.95 shortname: 5.012_ethyne--Nmethylacetamide_0.95 geometry: NCIA_HB375x10:5.012_095 reference_value: -4.506 group: CH-O tags: "1HB,s66mono,cluster100,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.012 ethyne ... N-methylacetamide 1.00 curve: 5.012 curve_name: ethyne ... N-methylacetamide curve_x: 1.00 shortname: 5.012_ethyne--Nmethylacetamide_1.00 geometry: NCIA_HB375x10:5.012_100 reference_value: -4.681 group: CH-O tags: "1HB,s66mono,cluster100,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.012 ethyne ... N-methylacetamide 1.05 curve: 5.012 curve_name: ethyne ... N-methylacetamide curve_x: 1.05 shortname: 5.012_ethyne--Nmethylacetamide_1.05 geometry: NCIA_HB375x10:5.012_105 reference_value: -4.634 group: CH-O tags: "1HB,s66mono,cluster100,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.012 ethyne ... N-methylacetamide 1.10 curve: 5.012 curve_name: ethyne ... N-methylacetamide curve_x: 1.10 shortname: 5.012_ethyne--Nmethylacetamide_1.10 geometry: NCIA_HB375x10:5.012_110 reference_value: -4.449 group: CH-O tags: "1HB,s66mono,cluster100,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.012 ethyne ... N-methylacetamide 1.25 curve: 5.012 curve_name: ethyne ... N-methylacetamide curve_x: 1.25 shortname: 5.012_ethyne--Nmethylacetamide_1.25 geometry: NCIA_HB375x10:5.012_125 reference_value: -3.575 group: CH-O tags: "1HB,s66mono,cluster100,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.012 ethyne ... N-methylacetamide 1.50 curve: 5.012 curve_name: ethyne ... N-methylacetamide curve_x: 1.50 shortname: 5.012_ethyne--Nmethylacetamide_1.50 geometry: NCIA_HB375x10:5.012_150 reference_value: -2.213 group: CH-O tags: "1HB,s66mono,cluster100,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.012 ethyne ... N-methylacetamide 2.00 curve: 5.012 curve_name: ethyne ... N-methylacetamide curve_x: 2.00 shortname: 5.012_ethyne--Nmethylacetamide_2.00 geometry: NCIA_HB375x10:5.012_200 reference_value: -0.868 group: CH-O tags: "1HB,s66mono,cluster100,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.013 ethyne ... phenol 0.80 curve: 5.013 curve_name: ethyne ... phenol curve_x: 0.80 shortname: 5.013_ethyne--phenol_0.80 geometry: NCIA_HB375x10:5.013_080 reference_value: -0.028 group: CH-O tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.013 ethyne ... phenol 0.85 curve: 5.013 curve_name: ethyne ... phenol curve_x: 0.85 shortname: 5.013_ethyne--phenol_0.85 geometry: NCIA_HB375x10:5.013_085 reference_value: -1.485 group: CH-O tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.013 ethyne ... phenol 0.90 curve: 5.013 curve_name: ethyne ... phenol curve_x: 0.90 shortname: 5.013_ethyne--phenol_0.90 geometry: NCIA_HB375x10:5.013_090 reference_value: -2.293 group: CH-O tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.013 ethyne ... phenol 0.95 curve: 5.013 curve_name: ethyne ... phenol curve_x: 0.95 shortname: 5.013_ethyne--phenol_0.95 geometry: NCIA_HB375x10:5.013_095 reference_value: -2.679 group: CH-O tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.013 ethyne ... phenol 1.00 curve: 5.013 curve_name: ethyne ... phenol curve_x: 1.00 shortname: 5.013_ethyne--phenol_1.00 geometry: NCIA_HB375x10:5.013_100 reference_value: -2.799 group: CH-O tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.013 ethyne ... phenol 1.05 curve: 5.013 curve_name: ethyne ... phenol curve_x: 1.05 shortname: 5.013_ethyne--phenol_1.05 geometry: NCIA_HB375x10:5.013_105 reference_value: -2.754 group: CH-O tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.013 ethyne ... phenol 1.10 curve: 5.013 curve_name: ethyne ... phenol curve_x: 1.10 shortname: 5.013_ethyne--phenol_1.10 geometry: NCIA_HB375x10:5.013_110 reference_value: -2.616 group: CH-O tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.013 ethyne ... phenol 1.25 curve: 5.013 curve_name: ethyne ... phenol curve_x: 1.25 shortname: 5.013_ethyne--phenol_1.25 geometry: NCIA_HB375x10:5.013_125 reference_value: -2.008 group: CH-O tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.013 ethyne ... phenol 1.50 curve: 5.013 curve_name: ethyne ... phenol curve_x: 1.50 shortname: 5.013_ethyne--phenol_1.50 geometry: NCIA_HB375x10:5.013_150 reference_value: -1.146 group: CH-O tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.013 ethyne ... phenol 2.00 curve: 5.013 curve_name: ethyne ... phenol curve_x: 2.00 shortname: 5.013_ethyne--phenol_2.00 geometry: NCIA_HB375x10:5.013_200 reference_value: -0.394 group: CH-O tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.014 ethyne ... water 0.80 curve: 5.014 curve_name: ethyne ... water curve_x: 0.80 shortname: 5.014_ethyne--water_0.80 geometry: NCIA_HB375x10:5.014_080 reference_value: 0.093 group: CH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.014 ethyne ... water 0.85 curve: 5.014 curve_name: ethyne ... water curve_x: 0.85 shortname: 5.014_ethyne--water_0.85 geometry: NCIA_HB375x10:5.014_085 reference_value: -1.433 group: CH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.014 ethyne ... water 0.90 curve: 5.014 curve_name: ethyne ... water curve_x: 0.90 shortname: 5.014_ethyne--water_0.90 geometry: NCIA_HB375x10:5.014_090 reference_value: -2.289 group: CH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.014 ethyne ... water 0.95 curve: 5.014 curve_name: ethyne ... water curve_x: 0.95 shortname: 5.014_ethyne--water_0.95 geometry: NCIA_HB375x10:5.014_095 reference_value: -2.708 group: CH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.014 ethyne ... water 1.00 curve: 5.014 curve_name: ethyne ... water curve_x: 1.00 shortname: 5.014_ethyne--water_1.00 geometry: NCIA_HB375x10:5.014_100 reference_value: -2.848 group: CH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.014 ethyne ... water 1.05 curve: 5.014 curve_name: ethyne ... water curve_x: 1.05 shortname: 5.014_ethyne--water_1.05 geometry: NCIA_HB375x10:5.014_105 reference_value: -2.818 group: CH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.014 ethyne ... water 1.10 curve: 5.014 curve_name: ethyne ... water curve_x: 1.10 shortname: 5.014_ethyne--water_1.10 geometry: NCIA_HB375x10:5.014_110 reference_value: -2.689 group: CH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.014 ethyne ... water 1.25 curve: 5.014 curve_name: ethyne ... water curve_x: 1.25 shortname: 5.014_ethyne--water_1.25 geometry: NCIA_HB375x10:5.014_125 reference_value: -2.096 group: CH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.014 ethyne ... water 1.50 curve: 5.014 curve_name: ethyne ... water curve_x: 1.50 shortname: 5.014_ethyne--water_1.50 geometry: NCIA_HB375x10:5.014_150 reference_value: -1.240 group: CH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.014 ethyne ... water 2.00 curve: 5.014 curve_name: ethyne ... water curve_x: 2.00 shortname: 5.014_ethyne--water_2.00 geometry: NCIA_HB375x10:5.014_200 reference_value: -0.472 group: CH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.015 methylacetate ... N-methylacetamide 0.80 curve: 5.015 curve_name: methylacetate ... N-methylacetamide curve_x: 0.80 shortname: 5.015_methylacetate--Nmethylacetamide_0.80 geometry: NCIA_HB375x10:5.015_080 reference_value: -1.752 group: CH-O tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.015 methylacetate ... N-methylacetamide 0.85 curve: 5.015 curve_name: methylacetate ... N-methylacetamide curve_x: 0.85 shortname: 5.015_methylacetate--Nmethylacetamide_0.85 geometry: NCIA_HB375x10:5.015_085 reference_value: -4.266 group: CH-O tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.015 methylacetate ... N-methylacetamide 0.90 curve: 5.015 curve_name: methylacetate ... N-methylacetamide curve_x: 0.90 shortname: 5.015_methylacetate--Nmethylacetamide_0.90 geometry: NCIA_HB375x10:5.015_090 reference_value: -5.635 group: CH-O tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.015 methylacetate ... N-methylacetamide 0.95 curve: 5.015 curve_name: methylacetate ... N-methylacetamide curve_x: 0.95 shortname: 5.015_methylacetate--Nmethylacetamide_0.95 geometry: NCIA_HB375x10:5.015_095 reference_value: -6.242 group: CH-O tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.015 methylacetate ... N-methylacetamide 1.00 curve: 5.015 curve_name: methylacetate ... N-methylacetamide curve_x: 1.00 shortname: 5.015_methylacetate--Nmethylacetamide_1.00 geometry: NCIA_HB375x10:5.015_100 reference_value: -6.356 group: CH-O tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.015 methylacetate ... N-methylacetamide 1.05 curve: 5.015 curve_name: methylacetate ... N-methylacetamide curve_x: 1.05 shortname: 5.015_methylacetate--Nmethylacetamide_1.05 geometry: NCIA_HB375x10:5.015_105 reference_value: -6.167 group: CH-O tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.015 methylacetate ... N-methylacetamide 1.10 curve: 5.015 curve_name: methylacetate ... N-methylacetamide curve_x: 1.10 shortname: 5.015_methylacetate--Nmethylacetamide_1.10 geometry: NCIA_HB375x10:5.015_110 reference_value: -5.802 group: CH-O tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.015 methylacetate ... N-methylacetamide 1.25 curve: 5.015 curve_name: methylacetate ... N-methylacetamide curve_x: 1.25 shortname: 5.015_methylacetate--Nmethylacetamide_1.25 geometry: NCIA_HB375x10:5.015_125 reference_value: -4.372 group: CH-O tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.015 methylacetate ... N-methylacetamide 1.50 curve: 5.015 curve_name: methylacetate ... N-methylacetamide curve_x: 1.50 shortname: 5.015_methylacetate--Nmethylacetamide_1.50 geometry: NCIA_HB375x10:5.015_150 reference_value: -2.406 group: CH-O tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.015 methylacetate ... N-methylacetamide 2.00 curve: 5.015 curve_name: methylacetate ... N-methylacetamide curve_x: 2.00 shortname: 5.015_methylacetate--Nmethylacetamide_2.00 geometry: NCIA_HB375x10:5.015_200 reference_value: -0.733 group: CH-O tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.016 methylcyanate ... N-methylacetamide 0.80 curve: 5.016 curve_name: methylcyanate ... N-methylacetamide curve_x: 0.80 shortname: 5.016_methylcyanate--Nmethylacetamide_0.80 geometry: NCIA_HB375x10:5.016_080 reference_value: -4.565 group: CH-O tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.016 methylcyanate ... N-methylacetamide 0.85 curve: 5.016 curve_name: methylcyanate ... N-methylacetamide curve_x: 0.85 shortname: 5.016_methylcyanate--Nmethylacetamide_0.85 geometry: NCIA_HB375x10:5.016_085 reference_value: -6.931 group: CH-O tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.016 methylcyanate ... N-methylacetamide 0.90 curve: 5.016 curve_name: methylcyanate ... N-methylacetamide curve_x: 0.90 shortname: 5.016_methylcyanate--Nmethylacetamide_0.90 geometry: NCIA_HB375x10:5.016_090 reference_value: -8.264 group: CH-O tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.016 methylcyanate ... N-methylacetamide 0.95 curve: 5.016 curve_name: methylcyanate ... N-methylacetamide curve_x: 0.95 shortname: 5.016_methylcyanate--Nmethylacetamide_0.95 geometry: NCIA_HB375x10:5.016_095 reference_value: -8.890 group: CH-O tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.016 methylcyanate ... N-methylacetamide 1.00 curve: 5.016 curve_name: methylcyanate ... N-methylacetamide curve_x: 1.00 shortname: 5.016_methylcyanate--Nmethylacetamide_1.00 geometry: NCIA_HB375x10:5.016_100 reference_value: -9.043 group: CH-O tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.016 methylcyanate ... N-methylacetamide 1.05 curve: 5.016 curve_name: methylcyanate ... N-methylacetamide curve_x: 1.05 shortname: 5.016_methylcyanate--Nmethylacetamide_1.05 geometry: NCIA_HB375x10:5.016_105 reference_value: -8.888 group: CH-O tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.016 methylcyanate ... N-methylacetamide 1.10 curve: 5.016 curve_name: methylcyanate ... N-methylacetamide curve_x: 1.10 shortname: 5.016_methylcyanate--Nmethylacetamide_1.10 geometry: NCIA_HB375x10:5.016_110 reference_value: -8.539 group: CH-O tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.016 methylcyanate ... N-methylacetamide 1.25 curve: 5.016 curve_name: methylcyanate ... N-methylacetamide curve_x: 1.25 shortname: 5.016_methylcyanate--Nmethylacetamide_1.25 geometry: NCIA_HB375x10:5.016_125 reference_value: -7.020 group: CH-O tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.016 methylcyanate ... N-methylacetamide 1.50 curve: 5.016 curve_name: methylcyanate ... N-methylacetamide curve_x: 1.50 shortname: 5.016_methylcyanate--Nmethylacetamide_1.50 geometry: NCIA_HB375x10:5.016_150 reference_value: -4.595 group: CH-O tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.016 methylcyanate ... N-methylacetamide 2.00 curve: 5.016 curve_name: methylcyanate ... N-methylacetamide curve_x: 2.00 shortname: 5.016_methylcyanate--Nmethylacetamide_2.00 geometry: NCIA_HB375x10:5.016_200 reference_value: -1.943 group: CH-O tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.017 methylisocyanide ... N-methylacetamide 0.80 curve: 5.017 curve_name: methylisocyanide ... N-methylacetamide curve_x: 0.80 shortname: 5.017_methylisocyanide--Nmethylacetamide_0.80 geometry: NCIA_HB375x10:5.017_080 reference_value: -2.699 group: CH-O tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.017 methylisocyanide ... N-methylacetamide 0.85 curve: 5.017 curve_name: methylisocyanide ... N-methylacetamide curve_x: 0.85 shortname: 5.017_methylisocyanide--Nmethylacetamide_0.85 geometry: NCIA_HB375x10:5.017_085 reference_value: -5.040 group: CH-O tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.017 methylisocyanide ... N-methylacetamide 0.90 curve: 5.017 curve_name: methylisocyanide ... N-methylacetamide curve_x: 0.90 shortname: 5.017_methylisocyanide--Nmethylacetamide_0.90 geometry: NCIA_HB375x10:5.017_090 reference_value: -6.333 group: CH-O tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.017 methylisocyanide ... N-methylacetamide 0.95 curve: 5.017 curve_name: methylisocyanide ... N-methylacetamide curve_x: 0.95 shortname: 5.017_methylisocyanide--Nmethylacetamide_0.95 geometry: NCIA_HB375x10:5.017_095 reference_value: -6.928 group: CH-O tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.017 methylisocyanide ... N-methylacetamide 1.00 curve: 5.017 curve_name: methylisocyanide ... N-methylacetamide curve_x: 1.00 shortname: 5.017_methylisocyanide--Nmethylacetamide_1.00 geometry: NCIA_HB375x10:5.017_100 reference_value: -7.069 group: CH-O tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.017 methylisocyanide ... N-methylacetamide 1.05 curve: 5.017 curve_name: methylisocyanide ... N-methylacetamide curve_x: 1.05 shortname: 5.017_methylisocyanide--Nmethylacetamide_1.05 geometry: NCIA_HB375x10:5.017_105 reference_value: -6.927 group: CH-O tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.017 methylisocyanide ... N-methylacetamide 1.10 curve: 5.017 curve_name: methylisocyanide ... N-methylacetamide curve_x: 1.10 shortname: 5.017_methylisocyanide--Nmethylacetamide_1.10 geometry: NCIA_HB375x10:5.017_110 reference_value: -6.617 group: CH-O tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.017 methylisocyanide ... N-methylacetamide 1.25 curve: 5.017 curve_name: methylisocyanide ... N-methylacetamide curve_x: 1.25 shortname: 5.017_methylisocyanide--Nmethylacetamide_1.25 geometry: NCIA_HB375x10:5.017_125 reference_value: -5.322 group: CH-O tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.017 methylisocyanide ... N-methylacetamide 1.50 curve: 5.017 curve_name: methylisocyanide ... N-methylacetamide curve_x: 1.50 shortname: 5.017_methylisocyanide--Nmethylacetamide_1.50 geometry: NCIA_HB375x10:5.017_150 reference_value: -3.411 group: CH-O tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.017 methylisocyanide ... N-methylacetamide 2.00 curve: 5.017 curve_name: methylisocyanide ... N-methylacetamide curve_x: 2.00 shortname: 5.017_methylisocyanide--Nmethylacetamide_2.00 geometry: NCIA_HB375x10:5.017_200 reference_value: -1.501 group: CH-O tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.018 nitromethane ... N-methylacetamide 0.80 curve: 5.018 curve_name: nitromethane ... N-methylacetamide curve_x: 0.80 shortname: 5.018_nitromethane--Nmethylacetamide_0.80 geometry: NCIA_HB375x10:5.018_080 reference_value: -3.657 group: CH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.018 nitromethane ... N-methylacetamide 0.85 curve: 5.018 curve_name: nitromethane ... N-methylacetamide curve_x: 0.85 shortname: 5.018_nitromethane--Nmethylacetamide_0.85 geometry: NCIA_HB375x10:5.018_085 reference_value: -6.291 group: CH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.018 nitromethane ... N-methylacetamide 0.90 curve: 5.018 curve_name: nitromethane ... N-methylacetamide curve_x: 0.90 shortname: 5.018_nitromethane--Nmethylacetamide_0.90 geometry: NCIA_HB375x10:5.018_090 reference_value: -7.730 group: CH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.018 nitromethane ... N-methylacetamide 0.95 curve: 5.018 curve_name: nitromethane ... N-methylacetamide curve_x: 0.95 shortname: 5.018_nitromethane--Nmethylacetamide_0.95 geometry: NCIA_HB375x10:5.018_095 reference_value: -8.366 group: CH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.018 nitromethane ... N-methylacetamide 1.00 curve: 5.018 curve_name: nitromethane ... N-methylacetamide curve_x: 1.00 shortname: 5.018_nitromethane--Nmethylacetamide_1.00 geometry: NCIA_HB375x10:5.018_100 reference_value: -8.477 group: CH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.018 nitromethane ... N-methylacetamide 1.05 curve: 5.018 curve_name: nitromethane ... N-methylacetamide curve_x: 1.05 shortname: 5.018_nitromethane--Nmethylacetamide_1.05 geometry: NCIA_HB375x10:5.018_105 reference_value: -8.260 group: CH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.018 nitromethane ... N-methylacetamide 1.10 curve: 5.018 curve_name: nitromethane ... N-methylacetamide curve_x: 1.10 shortname: 5.018_nitromethane--Nmethylacetamide_1.10 geometry: NCIA_HB375x10:5.018_110 reference_value: -7.847 group: CH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.018 nitromethane ... N-methylacetamide 1.25 curve: 5.018 curve_name: nitromethane ... N-methylacetamide curve_x: 1.25 shortname: 5.018_nitromethane--Nmethylacetamide_1.25 geometry: NCIA_HB375x10:5.018_125 reference_value: -6.210 group: CH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.018 nitromethane ... N-methylacetamide 1.50 curve: 5.018 curve_name: nitromethane ... N-methylacetamide curve_x: 1.50 shortname: 5.018_nitromethane--Nmethylacetamide_1.50 geometry: NCIA_HB375x10:5.018_150 reference_value: -3.854 group: CH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.018 nitromethane ... N-methylacetamide 2.00 curve: 5.018 curve_name: nitromethane ... N-methylacetamide curve_x: 2.00 shortname: 5.018_nitromethane--Nmethylacetamide_2.00 geometry: NCIA_HB375x10:5.018_200 reference_value: -1.580 group: CH-O tags: "1HB,s66mono,cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.019 nitrosomethane ... N-methylacetamide 0.80 curve: 5.019 curve_name: nitrosomethane ... N-methylacetamide curve_x: 0.80 shortname: 5.019_nitrosomethane--Nmethylacetamide_0.80 geometry: NCIA_HB375x10:5.019_080 reference_value: -1.634 group: CH-O tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.019 nitrosomethane ... N-methylacetamide 0.85 curve: 5.019 curve_name: nitrosomethane ... N-methylacetamide curve_x: 0.85 shortname: 5.019_nitrosomethane--Nmethylacetamide_0.85 geometry: NCIA_HB375x10:5.019_085 reference_value: -3.955 group: CH-O tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.019 nitrosomethane ... N-methylacetamide 0.90 curve: 5.019 curve_name: nitrosomethane ... N-methylacetamide curve_x: 0.90 shortname: 5.019_nitrosomethane--Nmethylacetamide_0.90 geometry: NCIA_HB375x10:5.019_090 reference_value: -5.203 group: CH-O tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.019 nitrosomethane ... N-methylacetamide 0.95 curve: 5.019 curve_name: nitrosomethane ... N-methylacetamide curve_x: 0.95 shortname: 5.019_nitrosomethane--Nmethylacetamide_0.95 geometry: NCIA_HB375x10:5.019_095 reference_value: -5.751 group: CH-O tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.019 nitrosomethane ... N-methylacetamide 1.00 curve: 5.019 curve_name: nitrosomethane ... N-methylacetamide curve_x: 1.00 shortname: 5.019_nitrosomethane--Nmethylacetamide_1.00 geometry: NCIA_HB375x10:5.019_100 reference_value: -5.855 group: CH-O tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.019 nitrosomethane ... N-methylacetamide 1.05 curve: 5.019 curve_name: nitrosomethane ... N-methylacetamide curve_x: 1.05 shortname: 5.019_nitrosomethane--Nmethylacetamide_1.05 geometry: NCIA_HB375x10:5.019_105 reference_value: -5.691 group: CH-O tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.019 nitrosomethane ... N-methylacetamide 1.10 curve: 5.019 curve_name: nitrosomethane ... N-methylacetamide curve_x: 1.10 shortname: 5.019_nitrosomethane--Nmethylacetamide_1.10 geometry: NCIA_HB375x10:5.019_110 reference_value: -5.376 group: CH-O tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.019 nitrosomethane ... N-methylacetamide 1.25 curve: 5.019 curve_name: nitrosomethane ... N-methylacetamide curve_x: 1.25 shortname: 5.019_nitrosomethane--Nmethylacetamide_1.25 geometry: NCIA_HB375x10:5.019_125 reference_value: -4.154 group: CH-O tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.019 nitrosomethane ... N-methylacetamide 1.50 curve: 5.019 curve_name: nitrosomethane ... N-methylacetamide curve_x: 1.50 shortname: 5.019_nitrosomethane--Nmethylacetamide_1.50 geometry: NCIA_HB375x10:5.019_150 reference_value: -2.482 group: CH-O tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.019 nitrosomethane ... N-methylacetamide 2.00 curve: 5.019 curve_name: nitrosomethane ... N-methylacetamide curve_x: 2.00 shortname: 5.019_nitrosomethane--Nmethylacetamide_2.00 geometry: NCIA_HB375x10:5.019_200 reference_value: -0.976 group: CH-O tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 6.001 ethyne ... acetonitrile 0.80 curve: 6.001 curve_name: ethyne ... acetonitrile curve_x: 0.80 shortname: 6.001_ethyne--acetonitrile_0.80 geometry: NCIA_HB375x10:6.001_080 reference_value: -0.062 group: CH-N tags: "1HB,cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 6.001 ethyne ... acetonitrile 0.85 curve: 6.001 curve_name: ethyne ... acetonitrile curve_x: 0.85 shortname: 6.001_ethyne--acetonitrile_0.85 geometry: NCIA_HB375x10:6.001_085 reference_value: -1.644 group: CH-N tags: "1HB,cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 6.001 ethyne ... acetonitrile 0.90 curve: 6.001 curve_name: ethyne ... acetonitrile curve_x: 0.90 shortname: 6.001_ethyne--acetonitrile_0.90 geometry: NCIA_HB375x10:6.001_090 reference_value: -2.525 group: CH-N tags: "1HB,cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 6.001 ethyne ... acetonitrile 0.95 curve: 6.001 curve_name: ethyne ... acetonitrile curve_x: 0.95 shortname: 6.001_ethyne--acetonitrile_0.95 geometry: NCIA_HB375x10:6.001_095 reference_value: -2.953 group: CH-N tags: "1HB,cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 6.001 ethyne ... acetonitrile 1.00 curve: 6.001 curve_name: ethyne ... acetonitrile curve_x: 1.00 shortname: 6.001_ethyne--acetonitrile_1.00 geometry: NCIA_HB375x10:6.001_100 reference_value: -3.092 group: CH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 6.001 ethyne ... acetonitrile 1.05 curve: 6.001 curve_name: ethyne ... acetonitrile curve_x: 1.05 shortname: 6.001_ethyne--acetonitrile_1.05 geometry: NCIA_HB375x10:6.001_105 reference_value: -3.055 group: CH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 6.001 ethyne ... acetonitrile 1.10 curve: 6.001 curve_name: ethyne ... acetonitrile curve_x: 1.10 shortname: 6.001_ethyne--acetonitrile_1.10 geometry: NCIA_HB375x10:6.001_110 reference_value: -2.916 group: CH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 6.001 ethyne ... acetonitrile 1.25 curve: 6.001 curve_name: ethyne ... acetonitrile curve_x: 1.25 shortname: 6.001_ethyne--acetonitrile_1.25 geometry: NCIA_HB375x10:6.001_125 reference_value: -2.292 group: CH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 6.001 ethyne ... acetonitrile 1.50 curve: 6.001 curve_name: ethyne ... acetonitrile curve_x: 1.50 shortname: 6.001_ethyne--acetonitrile_1.50 geometry: NCIA_HB375x10:6.001_150 reference_value: -1.396 group: CH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 6.001 ethyne ... acetonitrile 2.00 curve: 6.001 curve_name: ethyne ... acetonitrile curve_x: 2.00 shortname: 6.001_ethyne--acetonitrile_2.00 geometry: NCIA_HB375x10:6.001_200 reference_value: -0.573 group: CH-N tags: "1HB,cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 6.002 ethyne ... ammonia 0.80 curve: 6.002 curve_name: ethyne ... ammonia curve_x: 0.80 shortname: 6.002_ethyne--ammonia_0.80 geometry: NCIA_HB375x10:6.002_080 reference_value: -0.231 group: CH-N tags: "1HB,cluster020,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 6.002 ethyne ... ammonia 0.85 curve: 6.002 curve_name: ethyne ... ammonia curve_x: 0.85 shortname: 6.002_ethyne--ammonia_0.85 geometry: NCIA_HB375x10:6.002_085 reference_value: -1.957 group: CH-N tags: "1HB,cluster020,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 6.002 ethyne ... ammonia 0.90 curve: 6.002 curve_name: ethyne ... ammonia curve_x: 0.90 shortname: 6.002_ethyne--ammonia_0.90 geometry: NCIA_HB375x10:6.002_090 reference_value: -2.948 group: CH-N tags: "1HB,cluster020,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 6.002 ethyne ... ammonia 0.95 curve: 6.002 curve_name: ethyne ... ammonia curve_x: 0.95 shortname: 6.002_ethyne--ammonia_0.95 geometry: NCIA_HB375x10:6.002_095 reference_value: -3.448 group: CH-N tags: "1HB,cluster020,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 6.002 ethyne ... ammonia 1.00 curve: 6.002 curve_name: ethyne ... ammonia curve_x: 1.00 shortname: 6.002_ethyne--ammonia_1.00 geometry: NCIA_HB375x10:6.002_100 reference_value: -3.627 group: CH-N tags: "1HB,cluster020,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 6.002 ethyne ... ammonia 1.05 curve: 6.002 curve_name: ethyne ... ammonia curve_x: 1.05 shortname: 6.002_ethyne--ammonia_1.05 geometry: NCIA_HB375x10:6.002_105 reference_value: -3.601 group: CH-N tags: "1HB,cluster020,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 6.002 ethyne ... ammonia 1.10 curve: 6.002 curve_name: ethyne ... ammonia curve_x: 1.10 shortname: 6.002_ethyne--ammonia_1.10 geometry: NCIA_HB375x10:6.002_110 reference_value: -3.453 group: CH-N tags: "1HB,cluster020,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 6.002 ethyne ... ammonia 1.25 curve: 6.002 curve_name: ethyne ... ammonia curve_x: 1.25 shortname: 6.002_ethyne--ammonia_1.25 geometry: NCIA_HB375x10:6.002_125 reference_value: -2.724 group: CH-N tags: "1HB,cluster020,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 6.002 ethyne ... ammonia 1.50 curve: 6.002 curve_name: ethyne ... ammonia curve_x: 1.50 shortname: 6.002_ethyne--ammonia_1.50 geometry: NCIA_HB375x10:6.002_150 reference_value: -1.612 group: CH-N tags: "1HB,cluster020,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 6.002 ethyne ... ammonia 2.00 curve: 6.002 curve_name: ethyne ... ammonia curve_x: 2.00 shortname: 6.002_ethyne--ammonia_2.00 geometry: NCIA_HB375x10:6.002_200 reference_value: -0.587 group: CH-N tags: "1HB,cluster020,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 6.003 ethyne ... aniline 0.80 curve: 6.003 curve_name: ethyne ... aniline curve_x: 0.80 shortname: 6.003_ethyne--aniline_0.80 geometry: NCIA_HB375x10:6.003_080 reference_value: 0.070 group: CH-N tags: "1HB,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 6.003 ethyne ... aniline 0.85 curve: 6.003 curve_name: ethyne ... aniline curve_x: 0.85 shortname: 6.003_ethyne--aniline_0.85 geometry: NCIA_HB375x10:6.003_085 reference_value: -1.602 group: CH-N tags: "1HB,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 6.003 ethyne ... aniline 0.90 curve: 6.003 curve_name: ethyne ... aniline curve_x: 0.90 shortname: 6.003_ethyne--aniline_0.90 geometry: NCIA_HB375x10:6.003_090 reference_value: -2.552 group: CH-N tags: "1HB,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 6.003 ethyne ... aniline 0.95 curve: 6.003 curve_name: ethyne ... aniline curve_x: 0.95 shortname: 6.003_ethyne--aniline_0.95 geometry: NCIA_HB375x10:6.003_095 reference_value: -3.022 group: CH-N tags: "1HB,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 6.003 ethyne ... aniline 1.00 curve: 6.003 curve_name: ethyne ... aniline curve_x: 1.00 shortname: 6.003_ethyne--aniline_1.00 geometry: NCIA_HB375x10:6.003_100 reference_value: -3.185 group: CH-N tags: "1HB,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 6.003 ethyne ... aniline 1.05 curve: 6.003 curve_name: ethyne ... aniline curve_x: 1.05 shortname: 6.003_ethyne--aniline_1.05 geometry: NCIA_HB375x10:6.003_105 reference_value: -3.154 group: CH-N tags: "1HB,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 6.003 ethyne ... aniline 1.10 curve: 6.003 curve_name: ethyne ... aniline curve_x: 1.10 shortname: 6.003_ethyne--aniline_1.10 geometry: NCIA_HB375x10:6.003_110 reference_value: -3.010 group: CH-N tags: "1HB,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 6.003 ethyne ... aniline 1.25 curve: 6.003 curve_name: ethyne ... aniline curve_x: 1.25 shortname: 6.003_ethyne--aniline_1.25 geometry: NCIA_HB375x10:6.003_125 reference_value: -2.332 group: CH-N tags: "1HB,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 6.003 ethyne ... aniline 1.50 curve: 6.003 curve_name: ethyne ... aniline curve_x: 1.50 shortname: 6.003_ethyne--aniline_1.50 geometry: NCIA_HB375x10:6.003_150 reference_value: -1.348 group: CH-N tags: "1HB,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 6.003 ethyne ... aniline 2.00 curve: 6.003 curve_name: ethyne ... aniline curve_x: 2.00 shortname: 6.003_ethyne--aniline_2.00 geometry: NCIA_HB375x10:6.003_200 reference_value: -0.488 group: CH-N tags: "1HB,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 6.004 ethyne ... dimethylamine 0.80 curve: 6.004 curve_name: ethyne ... dimethylamine curve_x: 0.80 shortname: 6.004_ethyne--dimethylamine_0.80 geometry: NCIA_HB375x10:6.004_080 reference_value: -0.818 group: CH-N tags: "1HB,cluster050,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 6.004 ethyne ... dimethylamine 0.85 curve: 6.004 curve_name: ethyne ... dimethylamine curve_x: 0.85 shortname: 6.004_ethyne--dimethylamine_0.85 geometry: NCIA_HB375x10:6.004_085 reference_value: -2.758 group: CH-N tags: "1HB,cluster050,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 6.004 ethyne ... dimethylamine 0.90 curve: 6.004 curve_name: ethyne ... dimethylamine curve_x: 0.90 shortname: 6.004_ethyne--dimethylamine_0.90 geometry: NCIA_HB375x10:6.004_090 reference_value: -3.869 group: CH-N tags: "1HB,cluster050,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 6.004 ethyne ... dimethylamine 0.95 curve: 6.004 curve_name: ethyne ... dimethylamine curve_x: 0.95 shortname: 6.004_ethyne--dimethylamine_0.95 geometry: NCIA_HB375x10:6.004_095 reference_value: -4.419 group: CH-N tags: "1HB,cluster050,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 6.004 ethyne ... dimethylamine 1.00 curve: 6.004 curve_name: ethyne ... dimethylamine curve_x: 1.00 shortname: 6.004_ethyne--dimethylamine_1.00 geometry: NCIA_HB375x10:6.004_100 reference_value: -4.599 group: CH-N tags: "1HB,cluster050,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 6.004 ethyne ... dimethylamine 1.05 curve: 6.004 curve_name: ethyne ... dimethylamine curve_x: 1.05 shortname: 6.004_ethyne--dimethylamine_1.05 geometry: NCIA_HB375x10:6.004_105 reference_value: -4.542 group: CH-N tags: "1HB,cluster050,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 6.004 ethyne ... dimethylamine 1.10 curve: 6.004 curve_name: ethyne ... dimethylamine curve_x: 1.10 shortname: 6.004_ethyne--dimethylamine_1.10 geometry: NCIA_HB375x10:6.004_110 reference_value: -4.342 group: CH-N tags: "1HB,cluster050,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 6.004 ethyne ... dimethylamine 1.25 curve: 6.004 curve_name: ethyne ... dimethylamine curve_x: 1.25 shortname: 6.004_ethyne--dimethylamine_1.25 geometry: NCIA_HB375x10:6.004_125 reference_value: -3.406 group: CH-N tags: "1HB,cluster050,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 6.004 ethyne ... dimethylamine 1.50 curve: 6.004 curve_name: ethyne ... dimethylamine curve_x: 1.50 shortname: 6.004_ethyne--dimethylamine_1.50 geometry: NCIA_HB375x10:6.004_150 reference_value: -1.988 group: CH-N tags: "1HB,cluster050,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 6.004 ethyne ... dimethylamine 2.00 curve: 6.004 curve_name: ethyne ... dimethylamine curve_x: 2.00 shortname: 6.004_ethyne--dimethylamine_2.00 geometry: NCIA_HB375x10:6.004_200 reference_value: -0.686 group: CH-N tags: "1HB,cluster050,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 6.005 ethyne ... dimethyldiazene 0.80 curve: 6.005 curve_name: ethyne ... dimethyldiazene curve_x: 0.80 shortname: 6.005_ethyne--dimethyldiazene_0.80 geometry: NCIA_HB375x10:6.005_080 reference_value: 0.177 group: CH-N tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 6.005 ethyne ... dimethyldiazene 0.85 curve: 6.005 curve_name: ethyne ... dimethyldiazene curve_x: 0.85 shortname: 6.005_ethyne--dimethyldiazene_0.85 geometry: NCIA_HB375x10:6.005_085 reference_value: -1.471 group: CH-N tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 6.005 ethyne ... dimethyldiazene 0.90 curve: 6.005 curve_name: ethyne ... dimethyldiazene curve_x: 0.90 shortname: 6.005_ethyne--dimethyldiazene_0.90 geometry: NCIA_HB375x10:6.005_090 reference_value: -2.421 group: CH-N tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 6.005 ethyne ... dimethyldiazene 0.95 curve: 6.005 curve_name: ethyne ... dimethyldiazene curve_x: 0.95 shortname: 6.005_ethyne--dimethyldiazene_0.95 geometry: NCIA_HB375x10:6.005_095 reference_value: -2.904 group: CH-N tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 6.005 ethyne ... dimethyldiazene 1.00 curve: 6.005 curve_name: ethyne ... dimethyldiazene curve_x: 1.00 shortname: 6.005_ethyne--dimethyldiazene_1.00 geometry: NCIA_HB375x10:6.005_100 reference_value: -3.085 group: CH-N tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 6.005 ethyne ... dimethyldiazene 1.05 curve: 6.005 curve_name: ethyne ... dimethyldiazene curve_x: 1.05 shortname: 6.005_ethyne--dimethyldiazene_1.05 geometry: NCIA_HB375x10:6.005_105 reference_value: -3.075 group: CH-N tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 6.005 ethyne ... dimethyldiazene 1.10 curve: 6.005 curve_name: ethyne ... dimethyldiazene curve_x: 1.10 shortname: 6.005_ethyne--dimethyldiazene_1.10 geometry: NCIA_HB375x10:6.005_110 reference_value: -2.949 group: CH-N tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 6.005 ethyne ... dimethyldiazene 1.25 curve: 6.005 curve_name: ethyne ... dimethyldiazene curve_x: 1.25 shortname: 6.005_ethyne--dimethyldiazene_1.25 geometry: NCIA_HB375x10:6.005_125 reference_value: -2.309 group: CH-N tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 6.005 ethyne ... dimethyldiazene 1.50 curve: 6.005 curve_name: ethyne ... dimethyldiazene curve_x: 1.50 shortname: 6.005_ethyne--dimethyldiazene_1.50 geometry: NCIA_HB375x10:6.005_150 reference_value: -1.328 group: CH-N tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 6.005 ethyne ... dimethyldiazene 2.00 curve: 6.005 curve_name: ethyne ... dimethyldiazene curve_x: 2.00 shortname: 6.005_ethyne--dimethyldiazene_2.00 geometry: NCIA_HB375x10:6.005_200 reference_value: -0.439 group: CH-N tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 6.006 ethyne ... methylamine 0.80 curve: 6.006 curve_name: ethyne ... methylamine curve_x: 0.80 shortname: 6.006_ethyne--methylamine_0.80 geometry: NCIA_HB375x10:6.006_080 reference_value: -0.511 group: CH-N tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 6.006 ethyne ... methylamine 0.85 curve: 6.006 curve_name: ethyne ... methylamine curve_x: 0.85 shortname: 6.006_ethyne--methylamine_0.85 geometry: NCIA_HB375x10:6.006_085 reference_value: -2.364 group: CH-N tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 6.006 ethyne ... methylamine 0.90 curve: 6.006 curve_name: ethyne ... methylamine curve_x: 0.90 shortname: 6.006_ethyne--methylamine_0.90 geometry: NCIA_HB375x10:6.006_090 reference_value: -3.430 group: CH-N tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 6.006 ethyne ... methylamine 0.95 curve: 6.006 curve_name: ethyne ... methylamine curve_x: 0.95 shortname: 6.006_ethyne--methylamine_0.95 geometry: NCIA_HB375x10:6.006_095 reference_value: -3.967 group: CH-N tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 6.006 ethyne ... methylamine 1.00 curve: 6.006 curve_name: ethyne ... methylamine curve_x: 1.00 shortname: 6.006_ethyne--methylamine_1.00 geometry: NCIA_HB375x10:6.006_100 reference_value: -4.154 group: CH-N tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 6.006 ethyne ... methylamine 1.05 curve: 6.006 curve_name: ethyne ... methylamine curve_x: 1.05 shortname: 6.006_ethyne--methylamine_1.05 geometry: NCIA_HB375x10:6.006_105 reference_value: -4.117 group: CH-N tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 6.006 ethyne ... methylamine 1.10 curve: 6.006 curve_name: ethyne ... methylamine curve_x: 1.10 shortname: 6.006_ethyne--methylamine_1.10 geometry: NCIA_HB375x10:6.006_110 reference_value: -3.945 group: CH-N tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 6.006 ethyne ... methylamine 1.25 curve: 6.006 curve_name: ethyne ... methylamine curve_x: 1.25 shortname: 6.006_ethyne--methylamine_1.25 geometry: NCIA_HB375x10:6.006_125 reference_value: -3.112 group: CH-N tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 6.006 ethyne ... methylamine 1.50 curve: 6.006 curve_name: ethyne ... methylamine curve_x: 1.50 shortname: 6.006_ethyne--methylamine_1.50 geometry: NCIA_HB375x10:6.006_150 reference_value: -1.835 group: CH-N tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 6.006 ethyne ... methylamine 2.00 curve: 6.006 curve_name: ethyne ... methylamine curve_x: 2.00 shortname: 6.006_ethyne--methylamine_2.00 geometry: NCIA_HB375x10:6.006_200 reference_value: -0.653 group: CH-N tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 6.007 ethyne ... methylazide 0.80 curve: 6.007 curve_name: ethyne ... methylazide curve_x: 0.80 shortname: 6.007_ethyne--methylazide_0.80 geometry: NCIA_HB375x10:6.007_080 reference_value: 0.036 group: CH-N tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 6.007 ethyne ... methylazide 0.85 curve: 6.007 curve_name: ethyne ... methylazide curve_x: 0.85 shortname: 6.007_ethyne--methylazide_0.85 geometry: NCIA_HB375x10:6.007_085 reference_value: -1.506 group: CH-N tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 6.007 ethyne ... methylazide 0.90 curve: 6.007 curve_name: ethyne ... methylazide curve_x: 0.90 shortname: 6.007_ethyne--methylazide_0.90 geometry: NCIA_HB375x10:6.007_090 reference_value: -2.351 group: CH-N tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 6.007 ethyne ... methylazide 0.95 curve: 6.007 curve_name: ethyne ... methylazide curve_x: 0.95 shortname: 6.007_ethyne--methylazide_0.95 geometry: NCIA_HB375x10:6.007_095 reference_value: -2.744 group: CH-N tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 6.007 ethyne ... methylazide 1.00 curve: 6.007 curve_name: ethyne ... methylazide curve_x: 1.00 shortname: 6.007_ethyne--methylazide_1.00 geometry: NCIA_HB375x10:6.007_100 reference_value: -2.854 group: CH-N tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 6.007 ethyne ... methylazide 1.05 curve: 6.007 curve_name: ethyne ... methylazide curve_x: 1.05 shortname: 6.007_ethyne--methylazide_1.05 geometry: NCIA_HB375x10:6.007_105 reference_value: -2.791 group: CH-N tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 6.007 ethyne ... methylazide 1.10 curve: 6.007 curve_name: ethyne ... methylazide curve_x: 1.10 shortname: 6.007_ethyne--methylazide_1.10 geometry: NCIA_HB375x10:6.007_110 reference_value: -2.632 group: CH-N tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 6.007 ethyne ... methylazide 1.25 curve: 6.007 curve_name: ethyne ... methylazide curve_x: 1.25 shortname: 6.007_ethyne--methylazide_1.25 geometry: NCIA_HB375x10:6.007_125 reference_value: -1.975 group: CH-N tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 6.007 ethyne ... methylazide 1.50 curve: 6.007 curve_name: ethyne ... methylazide curve_x: 1.50 shortname: 6.007_ethyne--methylazide_1.50 geometry: NCIA_HB375x10:6.007_150 reference_value: -1.089 group: CH-N tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 6.007 ethyne ... methylazide 2.00 curve: 6.007 curve_name: ethyne ... methylazide curve_x: 2.00 shortname: 6.007_ethyne--methylazide_2.00 geometry: NCIA_HB375x10:6.007_200 reference_value: -0.362 group: CH-N tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 6.008 ethyne ... N-methyl-2-propanimine 0.80 curve: 6.008 curve_name: ethyne ... N-methyl-2-propanimine curve_x: 0.80 shortname: 6.008_ethyne--Nmethyl2propanimine_0.80 geometry: NCIA_HB375x10:6.008_080 reference_value: -0.634 group: CH-N tags: "1HB,cluster100,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 6.008 ethyne ... N-methyl-2-propanimine 0.85 curve: 6.008 curve_name: ethyne ... N-methyl-2-propanimine curve_x: 0.85 shortname: 6.008_ethyne--Nmethyl2propanimine_0.85 geometry: NCIA_HB375x10:6.008_085 reference_value: -2.636 group: CH-N tags: "1HB,cluster100,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 6.008 ethyne ... N-methyl-2-propanimine 0.90 curve: 6.008 curve_name: ethyne ... N-methyl-2-propanimine curve_x: 0.90 shortname: 6.008_ethyne--Nmethyl2propanimine_0.90 geometry: NCIA_HB375x10:6.008_090 reference_value: -3.810 group: CH-N tags: "1HB,cluster100,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 6.008 ethyne ... N-methyl-2-propanimine 0.95 curve: 6.008 curve_name: ethyne ... N-methyl-2-propanimine curve_x: 0.95 shortname: 6.008_ethyne--Nmethyl2propanimine_0.95 geometry: NCIA_HB375x10:6.008_095 reference_value: -4.418 group: CH-N tags: "1HB,cluster100,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 6.008 ethyne ... N-methyl-2-propanimine 1.00 curve: 6.008 curve_name: ethyne ... N-methyl-2-propanimine curve_x: 1.00 shortname: 6.008_ethyne--Nmethyl2propanimine_1.00 geometry: NCIA_HB375x10:6.008_100 reference_value: -4.650 group: CH-N tags: "1HB,cluster100,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 6.008 ethyne ... N-methyl-2-propanimine 1.05 curve: 6.008 curve_name: ethyne ... N-methyl-2-propanimine curve_x: 1.05 shortname: 6.008_ethyne--Nmethyl2propanimine_1.05 geometry: NCIA_HB375x10:6.008_105 reference_value: -4.638 group: CH-N tags: "1HB,cluster100,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 6.008 ethyne ... N-methyl-2-propanimine 1.10 curve: 6.008 curve_name: ethyne ... N-methyl-2-propanimine curve_x: 1.10 shortname: 6.008_ethyne--Nmethyl2propanimine_1.10 geometry: NCIA_HB375x10:6.008_110 reference_value: -4.472 group: CH-N tags: "1HB,cluster100,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 6.008 ethyne ... N-methyl-2-propanimine 1.25 curve: 6.008 curve_name: ethyne ... N-methyl-2-propanimine curve_x: 1.25 shortname: 6.008_ethyne--Nmethyl2propanimine_1.25 geometry: NCIA_HB375x10:6.008_125 reference_value: -3.596 group: CH-N tags: "1HB,cluster100,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 6.008 ethyne ... N-methyl-2-propanimine 1.50 curve: 6.008 curve_name: ethyne ... N-methyl-2-propanimine curve_x: 1.50 shortname: 6.008_ethyne--Nmethyl2propanimine_1.50 geometry: NCIA_HB375x10:6.008_150 reference_value: -2.181 group: CH-N tags: "1HB,cluster100,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 6.008 ethyne ... N-methyl-2-propanimine 2.00 curve: 6.008 curve_name: ethyne ... N-methyl-2-propanimine curve_x: 2.00 shortname: 6.008_ethyne--Nmethyl2propanimine_2.00 geometry: NCIA_HB375x10:6.008_200 reference_value: -0.800 group: CH-N tags: "1HB,cluster100,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 6.009 ethyne ... pyridine 0.80 curve: 6.009 curve_name: ethyne ... pyridine curve_x: 0.80 shortname: 6.009_ethyne--pyridine_0.80 geometry: NCIA_HB375x10:6.009_080 reference_value: -0.385 group: CH-N tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 6.009 ethyne ... pyridine 0.85 curve: 6.009 curve_name: ethyne ... pyridine curve_x: 0.85 shortname: 6.009_ethyne--pyridine_0.85 geometry: NCIA_HB375x10:6.009_085 reference_value: -2.302 group: CH-N tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 6.009 ethyne ... pyridine 0.90 curve: 6.009 curve_name: ethyne ... pyridine curve_x: 0.90 shortname: 6.009_ethyne--pyridine_0.90 geometry: NCIA_HB375x10:6.009_090 reference_value: -3.402 group: CH-N tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 6.009 ethyne ... pyridine 0.95 curve: 6.009 curve_name: ethyne ... pyridine curve_x: 0.95 shortname: 6.009_ethyne--pyridine_0.95 geometry: NCIA_HB375x10:6.009_095 reference_value: -3.953 group: CH-N tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 6.009 ethyne ... pyridine 1.00 curve: 6.009 curve_name: ethyne ... pyridine curve_x: 1.00 shortname: 6.009_ethyne--pyridine_1.00 geometry: NCIA_HB375x10:6.009_100 reference_value: -4.146 group: CH-N tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 6.009 ethyne ... pyridine 1.05 curve: 6.009 curve_name: ethyne ... pyridine curve_x: 1.05 shortname: 6.009_ethyne--pyridine_1.05 geometry: NCIA_HB375x10:6.009_105 reference_value: -4.111 group: CH-N tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 6.009 ethyne ... pyridine 1.10 curve: 6.009 curve_name: ethyne ... pyridine curve_x: 1.10 shortname: 6.009_ethyne--pyridine_1.10 geometry: NCIA_HB375x10:6.009_110 reference_value: -3.938 group: CH-N tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 6.009 ethyne ... pyridine 1.25 curve: 6.009 curve_name: ethyne ... pyridine curve_x: 1.25 shortname: 6.009_ethyne--pyridine_1.25 geometry: NCIA_HB375x10:6.009_125 reference_value: -3.103 group: CH-N tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 6.009 ethyne ... pyridine 1.50 curve: 6.009 curve_name: ethyne ... pyridine curve_x: 1.50 shortname: 6.009_ethyne--pyridine_1.50 geometry: NCIA_HB375x10:6.009_150 reference_value: -1.837 group: CH-N tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 6.009 ethyne ... pyridine 2.00 curve: 6.009 curve_name: ethyne ... pyridine curve_x: 2.00 shortname: 6.009_ethyne--pyridine_2.00 geometry: NCIA_HB375x10:6.009_200 reference_value: -0.669 group: CH-N tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 6.010 ethyne ... trimethylamine 0.80 curve: 6.010 curve_name: ethyne ... trimethylamine curve_x: 0.80 shortname: 6.010_ethyne--trimethylamine_0.80 geometry: NCIA_HB375x10:6.010_080 reference_value: -0.610 group: CH-N tags: "1HB,cluster020,cluster100,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 6.010 ethyne ... trimethylamine 0.85 curve: 6.010 curve_name: ethyne ... trimethylamine curve_x: 0.85 shortname: 6.010_ethyne--trimethylamine_0.85 geometry: NCIA_HB375x10:6.010_085 reference_value: -2.560 group: CH-N tags: "1HB,cluster020,cluster100,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 6.010 ethyne ... trimethylamine 0.90 curve: 6.010 curve_name: ethyne ... trimethylamine curve_x: 0.90 shortname: 6.010_ethyne--trimethylamine_0.90 geometry: NCIA_HB375x10:6.010_090 reference_value: -3.699 group: CH-N tags: "1HB,cluster020,cluster100,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 6.010 ethyne ... trimethylamine 0.95 curve: 6.010 curve_name: ethyne ... trimethylamine curve_x: 0.95 shortname: 6.010_ethyne--trimethylamine_0.95 geometry: NCIA_HB375x10:6.010_095 reference_value: -4.287 group: CH-N tags: "1HB,cluster020,cluster100,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 6.010 ethyne ... trimethylamine 1.00 curve: 6.010 curve_name: ethyne ... trimethylamine curve_x: 1.00 shortname: 6.010_ethyne--trimethylamine_1.00 geometry: NCIA_HB375x10:6.010_100 reference_value: -4.504 group: CH-N tags: "1HB,cluster020,cluster100,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 6.010 ethyne ... trimethylamine 1.05 curve: 6.010 curve_name: ethyne ... trimethylamine curve_x: 1.05 shortname: 6.010_ethyne--trimethylamine_1.05 geometry: NCIA_HB375x10:6.010_105 reference_value: -4.481 group: CH-N tags: "1HB,cluster020,cluster100,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 6.010 ethyne ... trimethylamine 1.10 curve: 6.010 curve_name: ethyne ... trimethylamine curve_x: 1.10 shortname: 6.010_ethyne--trimethylamine_1.10 geometry: NCIA_HB375x10:6.010_110 reference_value: -4.309 group: CH-N tags: "1HB,cluster020,cluster100,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 6.010 ethyne ... trimethylamine 1.25 curve: 6.010 curve_name: ethyne ... trimethylamine curve_x: 1.25 shortname: 6.010_ethyne--trimethylamine_1.25 geometry: NCIA_HB375x10:6.010_125 reference_value: -3.429 group: CH-N tags: "1HB,cluster020,cluster100,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 6.010 ethyne ... trimethylamine 1.50 curve: 6.010 curve_name: ethyne ... trimethylamine curve_x: 1.50 shortname: 6.010_ethyne--trimethylamine_1.50 geometry: NCIA_HB375x10:6.010_150 reference_value: -2.028 group: CH-N tags: "1HB,cluster020,cluster100,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 6.010 ethyne ... trimethylamine 2.00 curve: 6.010 curve_name: ethyne ... trimethylamine curve_x: 2.00 shortname: 6.010_ethyne--trimethylamine_2.00 geometry: NCIA_HB375x10:6.010_200 reference_value: -0.700 group: CH-N tags: "1HB,cluster020,cluster100,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 6.011 furan ... methylamine 0.80 curve: 6.011 curve_name: furan ... methylamine curve_x: 0.80 shortname: 6.011_furan--methylamine_0.80 geometry: NCIA_HB375x10:6.011_080 reference_value: -0.211 group: CH-N tags: "1HB,s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 6.011 furan ... methylamine 0.85 curve: 6.011 curve_name: furan ... methylamine curve_x: 0.85 shortname: 6.011_furan--methylamine_0.85 geometry: NCIA_HB375x10:6.011_085 reference_value: -1.960 group: CH-N tags: "1HB,s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 6.011 furan ... methylamine 0.90 curve: 6.011 curve_name: furan ... methylamine curve_x: 0.90 shortname: 6.011_furan--methylamine_0.90 geometry: NCIA_HB375x10:6.011_090 reference_value: -2.904 group: CH-N tags: "1HB,s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 6.011 furan ... methylamine 0.95 curve: 6.011 curve_name: furan ... methylamine curve_x: 0.95 shortname: 6.011_furan--methylamine_0.95 geometry: NCIA_HB375x10:6.011_095 reference_value: -3.328 group: CH-N tags: "1HB,s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 6.011 furan ... methylamine 1.00 curve: 6.011 curve_name: furan ... methylamine curve_x: 1.00 shortname: 6.011_furan--methylamine_1.00 geometry: NCIA_HB375x10:6.011_100 reference_value: -3.426 group: CH-N tags: "1HB,s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 6.011 furan ... methylamine 1.05 curve: 6.011 curve_name: furan ... methylamine curve_x: 1.05 shortname: 6.011_furan--methylamine_1.05 geometry: NCIA_HB375x10:6.011_105 reference_value: -3.329 group: CH-N tags: "1HB,s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 6.011 furan ... methylamine 1.10 curve: 6.011 curve_name: furan ... methylamine curve_x: 1.10 shortname: 6.011_furan--methylamine_1.10 geometry: NCIA_HB375x10:6.011_110 reference_value: -3.123 group: CH-N tags: "1HB,s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 6.011 furan ... methylamine 1.25 curve: 6.011 curve_name: furan ... methylamine curve_x: 1.25 shortname: 6.011_furan--methylamine_1.25 geometry: NCIA_HB375x10:6.011_125 reference_value: -2.315 group: CH-N tags: "1HB,s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 6.011 furan ... methylamine 1.50 curve: 6.011 curve_name: furan ... methylamine curve_x: 1.50 shortname: 6.011_furan--methylamine_1.50 geometry: NCIA_HB375x10:6.011_150 reference_value: -1.243 group: CH-N tags: "1HB,s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 6.011 furan ... methylamine 2.00 curve: 6.011 curve_name: furan ... methylamine curve_x: 2.00 shortname: 6.011_furan--methylamine_2.00 geometry: NCIA_HB375x10:6.011_200 reference_value: -0.377 group: CH-N tags: "1HB,s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 6.012 methylcyanate ... ammonia 0.80 curve: 6.012 curve_name: methylcyanate ... ammonia curve_x: 0.80 shortname: 6.012_methylcyanate--ammonia_0.80 geometry: NCIA_HB375x10:6.012_080 reference_value: -2.038 group: CH-N tags: "1HB,cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 6.012 methylcyanate ... ammonia 0.85 curve: 6.012 curve_name: methylcyanate ... ammonia curve_x: 0.85 shortname: 6.012_methylcyanate--ammonia_0.85 geometry: NCIA_HB375x10:6.012_085 reference_value: -3.932 group: CH-N tags: "1HB,cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 6.012 methylcyanate ... ammonia 0.90 curve: 6.012 curve_name: methylcyanate ... ammonia curve_x: 0.90 shortname: 6.012_methylcyanate--ammonia_0.90 geometry: NCIA_HB375x10:6.012_090 reference_value: -5.020 group: CH-N tags: "1HB,cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 6.012 methylcyanate ... ammonia 0.95 curve: 6.012 curve_name: methylcyanate ... ammonia curve_x: 0.95 shortname: 6.012_methylcyanate--ammonia_0.95 geometry: NCIA_HB375x10:6.012_095 reference_value: -5.557 group: CH-N tags: "1HB,cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 6.012 methylcyanate ... ammonia 1.00 curve: 6.012 curve_name: methylcyanate ... ammonia curve_x: 1.00 shortname: 6.012_methylcyanate--ammonia_1.00 geometry: NCIA_HB375x10:6.012_100 reference_value: -5.725 group: CH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 6.012 methylcyanate ... ammonia 1.05 curve: 6.012 curve_name: methylcyanate ... ammonia curve_x: 1.05 shortname: 6.012_methylcyanate--ammonia_1.05 geometry: NCIA_HB375x10:6.012_105 reference_value: -5.649 group: CH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 6.012 methylcyanate ... ammonia 1.10 curve: 6.012 curve_name: methylcyanate ... ammonia curve_x: 1.10 shortname: 6.012_methylcyanate--ammonia_1.10 geometry: NCIA_HB375x10:6.012_110 reference_value: -5.421 group: CH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 6.012 methylcyanate ... ammonia 1.25 curve: 6.012 curve_name: methylcyanate ... ammonia curve_x: 1.25 shortname: 6.012_methylcyanate--ammonia_1.25 geometry: NCIA_HB375x10:6.012_125 reference_value: -4.347 group: CH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 6.012 methylcyanate ... ammonia 1.50 curve: 6.012 curve_name: methylcyanate ... ammonia curve_x: 1.50 shortname: 6.012_methylcyanate--ammonia_1.50 geometry: NCIA_HB375x10:6.012_150 reference_value: -2.594 group: CH-N tags: "1HB,cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 6.012 methylcyanate ... ammonia 2.00 curve: 6.012 curve_name: methylcyanate ... ammonia curve_x: 2.00 shortname: 6.012_methylcyanate--ammonia_2.00 geometry: NCIA_HB375x10:6.012_200 reference_value: -0.782 group: CH-N tags: "1HB,cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 6.013 methylcyanate ... dimethylamine 0.80 curve: 6.013 curve_name: methylcyanate ... dimethylamine curve_x: 0.80 shortname: 6.013_methylcyanate--dimethylamine_0.80 geometry: NCIA_HB375x10:6.013_080 reference_value: -2.526 group: CH-N tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 6.013 methylcyanate ... dimethylamine 0.85 curve: 6.013 curve_name: methylcyanate ... dimethylamine curve_x: 0.85 shortname: 6.013_methylcyanate--dimethylamine_0.85 geometry: NCIA_HB375x10:6.013_085 reference_value: -4.533 group: CH-N tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 6.013 methylcyanate ... dimethylamine 0.90 curve: 6.013 curve_name: methylcyanate ... dimethylamine curve_x: 0.90 shortname: 6.013_methylcyanate--dimethylamine_0.90 geometry: NCIA_HB375x10:6.013_090 reference_value: -5.689 group: CH-N tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 6.013 methylcyanate ... dimethylamine 0.95 curve: 6.013 curve_name: methylcyanate ... dimethylamine curve_x: 0.95 shortname: 6.013_methylcyanate--dimethylamine_0.95 geometry: NCIA_HB375x10:6.013_095 reference_value: -6.260 group: CH-N tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 6.013 methylcyanate ... dimethylamine 1.00 curve: 6.013 curve_name: methylcyanate ... dimethylamine curve_x: 1.00 shortname: 6.013_methylcyanate--dimethylamine_1.00 geometry: NCIA_HB375x10:6.013_100 reference_value: -6.432 group: CH-N tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 6.013 methylcyanate ... dimethylamine 1.05 curve: 6.013 curve_name: methylcyanate ... dimethylamine curve_x: 1.05 shortname: 6.013_methylcyanate--dimethylamine_1.05 geometry: NCIA_HB375x10:6.013_105 reference_value: -6.343 group: CH-N tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 6.013 methylcyanate ... dimethylamine 1.10 curve: 6.013 curve_name: methylcyanate ... dimethylamine curve_x: 1.10 shortname: 6.013_methylcyanate--dimethylamine_1.10 geometry: NCIA_HB375x10:6.013_110 reference_value: -6.087 group: CH-N tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 6.013 methylcyanate ... dimethylamine 1.25 curve: 6.013 curve_name: methylcyanate ... dimethylamine curve_x: 1.25 shortname: 6.013_methylcyanate--dimethylamine_1.25 geometry: NCIA_HB375x10:6.013_125 reference_value: -4.891 group: CH-N tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 6.013 methylcyanate ... dimethylamine 1.50 curve: 6.013 curve_name: methylcyanate ... dimethylamine curve_x: 1.50 shortname: 6.013_methylcyanate--dimethylamine_1.50 geometry: NCIA_HB375x10:6.013_150 reference_value: -2.928 group: CH-N tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 6.013 methylcyanate ... dimethylamine 2.00 curve: 6.013 curve_name: methylcyanate ... dimethylamine curve_x: 2.00 shortname: 6.013_methylcyanate--dimethylamine_2.00 geometry: NCIA_HB375x10:6.013_200 reference_value: -0.885 group: CH-N tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 6.014 methylcyanate ... methylamine 0.80 curve: 6.014 curve_name: methylcyanate ... methylamine curve_x: 0.80 shortname: 6.014_methylcyanate--methylamine_0.80 geometry: NCIA_HB375x10:6.014_080 reference_value: -2.538 group: CH-N tags: "1HB,s66mono,cluster100,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 6.014 methylcyanate ... methylamine 0.85 curve: 6.014 curve_name: methylcyanate ... methylamine curve_x: 0.85 shortname: 6.014_methylcyanate--methylamine_0.85 geometry: NCIA_HB375x10:6.014_085 reference_value: -4.495 group: CH-N tags: "1HB,s66mono,cluster100,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 6.014 methylcyanate ... methylamine 0.90 curve: 6.014 curve_name: methylcyanate ... methylamine curve_x: 0.90 shortname: 6.014_methylcyanate--methylamine_0.90 geometry: NCIA_HB375x10:6.014_090 reference_value: -5.613 group: CH-N tags: "1HB,s66mono,cluster100,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 6.014 methylcyanate ... methylamine 0.95 curve: 6.014 curve_name: methylcyanate ... methylamine curve_x: 0.95 shortname: 6.014_methylcyanate--methylamine_0.95 geometry: NCIA_HB375x10:6.014_095 reference_value: -6.156 group: CH-N tags: "1HB,s66mono,cluster100,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 6.014 methylcyanate ... methylamine 1.00 curve: 6.014 curve_name: methylcyanate ... methylamine curve_x: 1.00 shortname: 6.014_methylcyanate--methylamine_1.00 geometry: NCIA_HB375x10:6.014_100 reference_value: -6.311 group: CH-N tags: "1HB,s66mono,cluster100,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 6.014 methylcyanate ... methylamine 1.05 curve: 6.014 curve_name: methylcyanate ... methylamine curve_x: 1.05 shortname: 6.014_methylcyanate--methylamine_1.05 geometry: NCIA_HB375x10:6.014_105 reference_value: -6.212 group: CH-N tags: "1HB,s66mono,cluster100,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 6.014 methylcyanate ... methylamine 1.10 curve: 6.014 curve_name: methylcyanate ... methylamine curve_x: 1.10 shortname: 6.014_methylcyanate--methylamine_1.10 geometry: NCIA_HB375x10:6.014_110 reference_value: -5.954 group: CH-N tags: "1HB,s66mono,cluster100,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 6.014 methylcyanate ... methylamine 1.25 curve: 6.014 curve_name: methylcyanate ... methylamine curve_x: 1.25 shortname: 6.014_methylcyanate--methylamine_1.25 geometry: NCIA_HB375x10:6.014_125 reference_value: -4.775 group: CH-N tags: "1HB,s66mono,cluster100,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 6.014 methylcyanate ... methylamine 1.50 curve: 6.014 curve_name: methylcyanate ... methylamine curve_x: 1.50 shortname: 6.014_methylcyanate--methylamine_1.50 geometry: NCIA_HB375x10:6.014_150 reference_value: -2.862 group: CH-N tags: "1HB,s66mono,cluster100,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 6.014 methylcyanate ... methylamine 2.00 curve: 6.014 curve_name: methylcyanate ... methylamine curve_x: 2.00 shortname: 6.014_methylcyanate--methylamine_2.00 geometry: NCIA_HB375x10:6.014_200 reference_value: -0.872 group: CH-N tags: "1HB,s66mono,cluster100,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 6.015 methylisocyanide ... dimethylamine 0.80 curve: 6.015 curve_name: methylisocyanide ... dimethylamine curve_x: 0.80 shortname: 6.015_methylisocyanide--dimethylamine_0.80 geometry: NCIA_HB375x10:6.015_080 reference_value: -0.784 group: CH-N tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 6.015 methylisocyanide ... dimethylamine 0.85 curve: 6.015 curve_name: methylisocyanide ... dimethylamine curve_x: 0.85 shortname: 6.015_methylisocyanide--dimethylamine_0.85 geometry: NCIA_HB375x10:6.015_085 reference_value: -2.811 group: CH-N tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 6.015 methylisocyanide ... dimethylamine 0.90 curve: 6.015 curve_name: methylisocyanide ... dimethylamine curve_x: 0.90 shortname: 6.015_methylisocyanide--dimethylamine_0.90 geometry: NCIA_HB375x10:6.015_090 reference_value: -3.956 group: CH-N tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 6.015 methylisocyanide ... dimethylamine 0.95 curve: 6.015 curve_name: methylisocyanide ... dimethylamine curve_x: 0.95 shortname: 6.015_methylisocyanide--dimethylamine_0.95 geometry: NCIA_HB375x10:6.015_095 reference_value: -4.511 group: CH-N tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 6.015 methylisocyanide ... dimethylamine 1.00 curve: 6.015 curve_name: methylisocyanide ... dimethylamine curve_x: 1.00 shortname: 6.015_methylisocyanide--dimethylamine_1.00 geometry: NCIA_HB375x10:6.015_100 reference_value: -4.680 group: CH-N tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 6.015 methylisocyanide ... dimethylamine 1.05 curve: 6.015 curve_name: methylisocyanide ... dimethylamine curve_x: 1.05 shortname: 6.015_methylisocyanide--dimethylamine_1.05 geometry: NCIA_HB375x10:6.015_105 reference_value: -4.606 group: CH-N tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 6.015 methylisocyanide ... dimethylamine 1.10 curve: 6.015 curve_name: methylisocyanide ... dimethylamine curve_x: 1.10 shortname: 6.015_methylisocyanide--dimethylamine_1.10 geometry: NCIA_HB375x10:6.015_110 reference_value: -4.387 group: CH-N tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 6.015 methylisocyanide ... dimethylamine 1.25 curve: 6.015 curve_name: methylisocyanide ... dimethylamine curve_x: 1.25 shortname: 6.015_methylisocyanide--dimethylamine_1.25 geometry: NCIA_HB375x10:6.015_125 reference_value: -3.420 group: CH-N tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 6.015 methylisocyanide ... dimethylamine 1.50 curve: 6.015 curve_name: methylisocyanide ... dimethylamine curve_x: 1.50 shortname: 6.015_methylisocyanide--dimethylamine_1.50 geometry: NCIA_HB375x10:6.015_150 reference_value: -2.003 group: CH-N tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 6.015 methylisocyanide ... dimethylamine 2.00 curve: 6.015 curve_name: methylisocyanide ... dimethylamine curve_x: 2.00 shortname: 6.015_methylisocyanide--dimethylamine_2.00 geometry: NCIA_HB375x10:6.015_200 reference_value: -0.717 group: CH-N tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 6.016 methylisocyanide ... methylamine 0.80 curve: 6.016 curve_name: methylisocyanide ... methylamine curve_x: 0.80 shortname: 6.016_methylisocyanide--methylamine_0.80 geometry: NCIA_HB375x10:6.016_080 reference_value: -1.097 group: CH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 6.016 methylisocyanide ... methylamine 0.85 curve: 6.016 curve_name: methylisocyanide ... methylamine curve_x: 0.85 shortname: 6.016_methylisocyanide--methylamine_0.85 geometry: NCIA_HB375x10:6.016_085 reference_value: -2.961 group: CH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 6.016 methylisocyanide ... methylamine 0.90 curve: 6.016 curve_name: methylisocyanide ... methylamine curve_x: 0.90 shortname: 6.016_methylisocyanide--methylamine_0.90 geometry: NCIA_HB375x10:6.016_090 reference_value: -3.995 group: CH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 6.016 methylisocyanide ... methylamine 0.95 curve: 6.016 curve_name: methylisocyanide ... methylamine curve_x: 0.95 shortname: 6.016_methylisocyanide--methylamine_0.95 geometry: NCIA_HB375x10:6.016_095 reference_value: -4.477 group: CH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 6.016 methylisocyanide ... methylamine 1.00 curve: 6.016 curve_name: methylisocyanide ... methylamine curve_x: 1.00 shortname: 6.016_methylisocyanide--methylamine_1.00 geometry: NCIA_HB375x10:6.016_100 reference_value: -4.602 group: CH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 6.016 methylisocyanide ... methylamine 1.05 curve: 6.016 curve_name: methylisocyanide ... methylamine curve_x: 1.05 shortname: 6.016_methylisocyanide--methylamine_1.05 geometry: NCIA_HB375x10:6.016_105 reference_value: -4.506 group: CH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 6.016 methylisocyanide ... methylamine 1.10 curve: 6.016 curve_name: methylisocyanide ... methylamine curve_x: 1.10 shortname: 6.016_methylisocyanide--methylamine_1.10 geometry: NCIA_HB375x10:6.016_110 reference_value: -4.280 group: CH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 6.016 methylisocyanide ... methylamine 1.25 curve: 6.016 curve_name: methylisocyanide ... methylamine curve_x: 1.25 shortname: 6.016_methylisocyanide--methylamine_1.25 geometry: NCIA_HB375x10:6.016_125 reference_value: -3.330 group: CH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 6.016 methylisocyanide ... methylamine 1.50 curve: 6.016 curve_name: methylisocyanide ... methylamine curve_x: 1.50 shortname: 6.016_methylisocyanide--methylamine_1.50 geometry: NCIA_HB375x10:6.016_150 reference_value: -1.961 group: CH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 6.016 methylisocyanide ... methylamine 2.00 curve: 6.016 curve_name: methylisocyanide ... methylamine curve_x: 2.00 shortname: 6.016_methylisocyanide--methylamine_2.00 geometry: NCIA_HB375x10:6.016_200 reference_value: -0.694 group: CH-N tags: "1HB,s66mono,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 6.017 nitromethane ... dimethylamine 0.80 curve: 6.017 curve_name: nitromethane ... dimethylamine curve_x: 0.80 shortname: 6.017_nitromethane--dimethylamine_0.80 geometry: NCIA_HB375x10:6.017_080 reference_value: -1.643 group: CH-N tags: "1HB,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 6.017 nitromethane ... dimethylamine 0.85 curve: 6.017 curve_name: nitromethane ... dimethylamine curve_x: 0.85 shortname: 6.017_nitromethane--dimethylamine_0.85 geometry: NCIA_HB375x10:6.017_085 reference_value: -3.877 group: CH-N tags: "1HB,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 6.017 nitromethane ... dimethylamine 0.90 curve: 6.017 curve_name: nitromethane ... dimethylamine curve_x: 0.90 shortname: 6.017_nitromethane--dimethylamine_0.90 geometry: NCIA_HB375x10:6.017_090 reference_value: -5.122 group: CH-N tags: "1HB,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 6.017 nitromethane ... dimethylamine 0.95 curve: 6.017 curve_name: nitromethane ... dimethylamine curve_x: 0.95 shortname: 6.017_nitromethane--dimethylamine_0.95 geometry: NCIA_HB375x10:6.017_095 reference_value: -5.700 group: CH-N tags: "1HB,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 6.017 nitromethane ... dimethylamine 1.00 curve: 6.017 curve_name: nitromethane ... dimethylamine curve_x: 1.00 shortname: 6.017_nitromethane--dimethylamine_1.00 geometry: NCIA_HB375x10:6.017_100 reference_value: -5.840 group: CH-N tags: "1HB,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 6.017 nitromethane ... dimethylamine 1.05 curve: 6.017 curve_name: nitromethane ... dimethylamine curve_x: 1.05 shortname: 6.017_nitromethane--dimethylamine_1.05 geometry: NCIA_HB375x10:6.017_105 reference_value: -5.704 group: CH-N tags: "1HB,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 6.017 nitromethane ... dimethylamine 1.10 curve: 6.017 curve_name: nitromethane ... dimethylamine curve_x: 1.10 shortname: 6.017_nitromethane--dimethylamine_1.10 geometry: NCIA_HB375x10:6.017_110 reference_value: -5.405 group: CH-N tags: "1HB,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 6.017 nitromethane ... dimethylamine 1.25 curve: 6.017 curve_name: nitromethane ... dimethylamine curve_x: 1.25 shortname: 6.017_nitromethane--dimethylamine_1.25 geometry: NCIA_HB375x10:6.017_125 reference_value: -4.158 group: CH-N tags: "1HB,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 6.017 nitromethane ... dimethylamine 1.50 curve: 6.017 curve_name: nitromethane ... dimethylamine curve_x: 1.50 shortname: 6.017_nitromethane--dimethylamine_1.50 geometry: NCIA_HB375x10:6.017_150 reference_value: -2.363 group: CH-N tags: "1HB,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 6.017 nitromethane ... dimethylamine 2.00 curve: 6.017 curve_name: nitromethane ... dimethylamine curve_x: 2.00 shortname: 6.017_nitromethane--dimethylamine_2.00 geometry: NCIA_HB375x10:6.017_200 reference_value: -0.748 group: CH-N tags: "1HB,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 6.018 nitromethane ... methylamine 0.80 curve: 6.018 curve_name: nitromethane ... methylamine curve_x: 0.80 shortname: 6.018_nitromethane--methylamine_0.80 geometry: NCIA_HB375x10:6.018_080 reference_value: -0.868 group: CH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 6.018 nitromethane ... methylamine 0.85 curve: 6.018 curve_name: nitromethane ... methylamine curve_x: 0.85 shortname: 6.018_nitromethane--methylamine_0.85 geometry: NCIA_HB375x10:6.018_085 reference_value: -3.226 group: CH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 6.018 nitromethane ... methylamine 0.90 curve: 6.018 curve_name: nitromethane ... methylamine curve_x: 0.90 shortname: 6.018_nitromethane--methylamine_0.90 geometry: NCIA_HB375x10:6.018_090 reference_value: -4.534 group: CH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 6.018 nitromethane ... methylamine 0.95 curve: 6.018 curve_name: nitromethane ... methylamine curve_x: 0.95 shortname: 6.018_nitromethane--methylamine_0.95 geometry: NCIA_HB375x10:6.018_095 reference_value: -5.150 group: CH-N tags: "1HB,s66mono,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 6.018 nitromethane ... methylamine 1.00 curve: 6.018 curve_name: nitromethane ... methylamine curve_x: 1.00 shortname: 6.018_nitromethane--methylamine_1.00 geometry: NCIA_HB375x10:6.018_100 reference_value: -5.323 group: CH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 6.018 nitromethane ... methylamine 1.05 curve: 6.018 curve_name: nitromethane ... methylamine curve_x: 1.05 shortname: 6.018_nitromethane--methylamine_1.05 geometry: NCIA_HB375x10:6.018_105 reference_value: -5.222 group: CH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 6.018 nitromethane ... methylamine 1.10 curve: 6.018 curve_name: nitromethane ... methylamine curve_x: 1.10 shortname: 6.018_nitromethane--methylamine_1.10 geometry: NCIA_HB375x10:6.018_110 reference_value: -4.961 group: CH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 6.018 nitromethane ... methylamine 1.25 curve: 6.018 curve_name: nitromethane ... methylamine curve_x: 1.25 shortname: 6.018_nitromethane--methylamine_1.25 geometry: NCIA_HB375x10:6.018_125 reference_value: -3.851 group: CH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 6.018 nitromethane ... methylamine 1.50 curve: 6.018 curve_name: nitromethane ... methylamine curve_x: 1.50 shortname: 6.018_nitromethane--methylamine_1.50 geometry: NCIA_HB375x10:6.018_150 reference_value: -2.260 group: CH-N tags: "1HB,s66mono,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 6.018 nitromethane ... methylamine 2.00 curve: 6.018 curve_name: nitromethane ... methylamine curve_x: 2.00 shortname: 6.018_nitromethane--methylamine_2.00 geometry: NCIA_HB375x10:6.018_200 reference_value: -0.816 group: CH-N tags: "1HB,s66mono,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 6.019 nitrosomethane ... dimethylamine 0.80 curve: 6.019 curve_name: nitrosomethane ... dimethylamine curve_x: 0.80 shortname: 6.019_nitrosomethane--dimethylamine_0.80 geometry: NCIA_HB375x10:6.019_080 reference_value: -0.149 group: CH-N tags: "1HB,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 6.019 nitrosomethane ... dimethylamine 0.85 curve: 6.019 curve_name: nitrosomethane ... dimethylamine curve_x: 0.85 shortname: 6.019_nitrosomethane--dimethylamine_0.85 geometry: NCIA_HB375x10:6.019_085 reference_value: -1.884 group: CH-N tags: "1HB,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 6.019 nitrosomethane ... dimethylamine 0.90 curve: 6.019 curve_name: nitrosomethane ... dimethylamine curve_x: 0.90 shortname: 6.019_nitrosomethane--dimethylamine_0.90 geometry: NCIA_HB375x10:6.019_090 reference_value: -2.859 group: CH-N tags: "1HB,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 6.019 nitrosomethane ... dimethylamine 0.95 curve: 6.019 curve_name: nitrosomethane ... dimethylamine curve_x: 0.95 shortname: 6.019_nitrosomethane--dimethylamine_0.95 geometry: NCIA_HB375x10:6.019_095 reference_value: -3.329 group: CH-N tags: "1HB,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 6.019 nitrosomethane ... dimethylamine 1.00 curve: 6.019 curve_name: nitrosomethane ... dimethylamine curve_x: 1.00 shortname: 6.019_nitrosomethane--dimethylamine_1.00 geometry: NCIA_HB375x10:6.019_100 reference_value: -3.473 group: CH-N tags: "1HB,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 6.019 nitrosomethane ... dimethylamine 1.05 curve: 6.019 curve_name: nitrosomethane ... dimethylamine curve_x: 1.05 shortname: 6.019_nitrosomethane--dimethylamine_1.05 geometry: NCIA_HB375x10:6.019_105 reference_value: -3.413 group: CH-N tags: "1HB,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 6.019 nitrosomethane ... dimethylamine 1.10 curve: 6.019 curve_name: nitrosomethane ... dimethylamine curve_x: 1.10 shortname: 6.019_nitrosomethane--dimethylamine_1.10 geometry: NCIA_HB375x10:6.019_110 reference_value: -3.235 group: CH-N tags: "1HB,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 6.019 nitrosomethane ... dimethylamine 1.25 curve: 6.019 curve_name: nitrosomethane ... dimethylamine curve_x: 1.25 shortname: 6.019_nitrosomethane--dimethylamine_1.25 geometry: NCIA_HB375x10:6.019_125 reference_value: -2.454 group: CH-N tags: "1HB,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 6.019 nitrosomethane ... dimethylamine 1.50 curve: 6.019 curve_name: nitrosomethane ... dimethylamine curve_x: 1.50 shortname: 6.019_nitrosomethane--dimethylamine_1.50 geometry: NCIA_HB375x10:6.019_150 reference_value: -1.354 group: CH-N tags: "1HB,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 6.019 nitrosomethane ... dimethylamine 2.00 curve: 6.019 curve_name: nitrosomethane ... dimethylamine curve_x: 2.00 shortname: 6.019_nitrosomethane--dimethylamine_2.00 geometry: NCIA_HB375x10:6.019_200 reference_value: -0.431 group: CH-N tags: "1HB,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 6.020 nitrosomethane ... methylamine 0.80 curve: 6.020 curve_name: nitrosomethane ... methylamine curve_x: 0.80 shortname: 6.020_nitrosomethane--methylamine_0.80 geometry: NCIA_HB375x10:6.020_080 reference_value: -0.251 group: CH-N tags: "1HB,s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 6.020 nitrosomethane ... methylamine 0.85 curve: 6.020 curve_name: nitrosomethane ... methylamine curve_x: 0.85 shortname: 6.020_nitrosomethane--methylamine_0.85 geometry: NCIA_HB375x10:6.020_085 reference_value: -1.903 group: CH-N tags: "1HB,s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 6.020 nitrosomethane ... methylamine 0.90 curve: 6.020 curve_name: nitrosomethane ... methylamine curve_x: 0.90 shortname: 6.020_nitrosomethane--methylamine_0.90 geometry: NCIA_HB375x10:6.020_090 reference_value: -2.823 group: CH-N tags: "1HB,s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 6.020 nitrosomethane ... methylamine 0.95 curve: 6.020 curve_name: nitrosomethane ... methylamine curve_x: 0.95 shortname: 6.020_nitrosomethane--methylamine_0.95 geometry: NCIA_HB375x10:6.020_095 reference_value: -3.261 group: CH-N tags: "1HB,s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 6.020 nitrosomethane ... methylamine 1.00 curve: 6.020 curve_name: nitrosomethane ... methylamine curve_x: 1.00 shortname: 6.020_nitrosomethane--methylamine_1.00 geometry: NCIA_HB375x10:6.020_100 reference_value: -3.387 group: CH-N tags: "1HB,s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 6.020 nitrosomethane ... methylamine 1.05 curve: 6.020 curve_name: nitrosomethane ... methylamine curve_x: 1.05 shortname: 6.020_nitrosomethane--methylamine_1.05 geometry: NCIA_HB375x10:6.020_105 reference_value: -3.320 group: CH-N tags: "1HB,s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 6.020 nitrosomethane ... methylamine 1.10 curve: 6.020 curve_name: nitrosomethane ... methylamine curve_x: 1.10 shortname: 6.020_nitrosomethane--methylamine_1.10 geometry: NCIA_HB375x10:6.020_110 reference_value: -3.140 group: CH-N tags: "1HB,s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 6.020 nitrosomethane ... methylamine 1.25 curve: 6.020 curve_name: nitrosomethane ... methylamine curve_x: 1.25 shortname: 6.020_nitrosomethane--methylamine_1.25 geometry: NCIA_HB375x10:6.020_125 reference_value: -2.375 group: CH-N tags: "1HB,s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 6.020 nitrosomethane ... methylamine 1.50 curve: 6.020 curve_name: nitrosomethane ... methylamine curve_x: 1.50 shortname: 6.020_nitrosomethane--methylamine_1.50 geometry: NCIA_HB375x10:6.020_150 reference_value: -1.309 group: CH-N tags: "1HB,s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 6.020 nitrosomethane ... methylamine 2.00 curve: 6.020 curve_name: nitrosomethane ... methylamine curve_x: 2.00 shortname: 6.020_nitrosomethane--methylamine_2.00 geometry: NCIA_HB375x10:6.020_200 reference_value: -0.423 group: CH-N tags: "1HB,s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.001 1H-pyrrole ... furan 0.80 curve: 7.001 curve_name: 1H-pyrrole ... furan curve_x: 0.80 shortname: 7.001_1Hpyrrole--furan_0.80 geometry: NCIA_HB375x10:7.001_080 reference_value: -0.138 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.001 1H-pyrrole ... furan 0.85 curve: 7.001 curve_name: 1H-pyrrole ... furan curve_x: 0.85 shortname: 7.001_1Hpyrrole--furan_0.85 geometry: NCIA_HB375x10:7.001_085 reference_value: -2.449 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.001 1H-pyrrole ... furan 0.90 curve: 7.001 curve_name: 1H-pyrrole ... furan curve_x: 0.90 shortname: 7.001_1Hpyrrole--furan_0.90 geometry: NCIA_HB375x10:7.001_090 reference_value: -3.645 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.001 1H-pyrrole ... furan 0.95 curve: 7.001 curve_name: 1H-pyrrole ... furan curve_x: 0.95 shortname: 7.001_1Hpyrrole--furan_0.95 geometry: NCIA_HB375x10:7.001_095 reference_value: -4.144 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.001 1H-pyrrole ... furan 1.00 curve: 7.001 curve_name: 1H-pyrrole ... furan curve_x: 1.00 shortname: 7.001_1Hpyrrole--furan_1.00 geometry: NCIA_HB375x10:7.001_100 reference_value: -4.222 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.001 1H-pyrrole ... furan 1.05 curve: 7.001 curve_name: 1H-pyrrole ... furan curve_x: 1.05 shortname: 7.001_1Hpyrrole--furan_1.05 geometry: NCIA_HB375x10:7.001_105 reference_value: -4.060 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.001 1H-pyrrole ... furan 1.10 curve: 7.001 curve_name: 1H-pyrrole ... furan curve_x: 1.10 shortname: 7.001_1Hpyrrole--furan_1.10 geometry: NCIA_HB375x10:7.001_110 reference_value: -3.773 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.001 1H-pyrrole ... furan 1.25 curve: 7.001 curve_name: 1H-pyrrole ... furan curve_x: 1.25 shortname: 7.001_1Hpyrrole--furan_1.25 geometry: NCIA_HB375x10:7.001_125 reference_value: -2.741 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.001 1H-pyrrole ... furan 1.50 curve: 7.001 curve_name: 1H-pyrrole ... furan curve_x: 1.50 shortname: 7.001_1Hpyrrole--furan_1.50 geometry: NCIA_HB375x10:7.001_150 reference_value: -1.478 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.001 1H-pyrrole ... furan 2.00 curve: 7.001 curve_name: 1H-pyrrole ... furan curve_x: 2.00 shortname: 7.001_1Hpyrrole--furan_2.00 geometry: NCIA_HB375x10:7.001_200 reference_value: -0.502 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.002 1H-pyrrole ... methylazide 0.80 curve: 7.002 curve_name: 1H-pyrrole ... methylazide curve_x: 0.80 shortname: 7.002_1Hpyrrole--methylazide_0.80 geometry: NCIA_HB375x10:7.002_080 reference_value: -0.818 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.002 1H-pyrrole ... methylazide 0.85 curve: 7.002 curve_name: 1H-pyrrole ... methylazide curve_x: 0.85 shortname: 7.002_1Hpyrrole--methylazide_0.85 geometry: NCIA_HB375x10:7.002_085 reference_value: -3.545 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.002 1H-pyrrole ... methylazide 0.90 curve: 7.002 curve_name: 1H-pyrrole ... methylazide curve_x: 0.90 shortname: 7.002_1Hpyrrole--methylazide_0.90 geometry: NCIA_HB375x10:7.002_090 reference_value: -4.956 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.002 1H-pyrrole ... methylazide 0.95 curve: 7.002 curve_name: 1H-pyrrole ... methylazide curve_x: 0.95 shortname: 7.002_1Hpyrrole--methylazide_0.95 geometry: NCIA_HB375x10:7.002_095 reference_value: -5.542 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.002 1H-pyrrole ... methylazide 1.00 curve: 7.002 curve_name: 1H-pyrrole ... methylazide curve_x: 1.00 shortname: 7.002_1Hpyrrole--methylazide_1.00 geometry: NCIA_HB375x10:7.002_100 reference_value: -5.626 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.002 1H-pyrrole ... methylazide 1.05 curve: 7.002 curve_name: 1H-pyrrole ... methylazide curve_x: 1.05 shortname: 7.002_1Hpyrrole--methylazide_1.05 geometry: NCIA_HB375x10:7.002_105 reference_value: -5.421 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.002 1H-pyrrole ... methylazide 1.10 curve: 7.002 curve_name: 1H-pyrrole ... methylazide curve_x: 1.10 shortname: 7.002_1Hpyrrole--methylazide_1.10 geometry: NCIA_HB375x10:7.002_110 reference_value: -5.062 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.002 1H-pyrrole ... methylazide 1.25 curve: 7.002 curve_name: 1H-pyrrole ... methylazide curve_x: 1.25 shortname: 7.002_1Hpyrrole--methylazide_1.25 geometry: NCIA_HB375x10:7.002_125 reference_value: -3.753 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.002 1H-pyrrole ... methylazide 1.50 curve: 7.002 curve_name: 1H-pyrrole ... methylazide curve_x: 1.50 shortname: 7.002_1Hpyrrole--methylazide_1.50 geometry: NCIA_HB375x10:7.002_150 reference_value: -2.091 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.002 1H-pyrrole ... methylazide 2.00 curve: 7.002 curve_name: 1H-pyrrole ... methylazide curve_x: 2.00 shortname: 7.002_1Hpyrrole--methylazide_2.00 geometry: NCIA_HB375x10:7.002_200 reference_value: -0.731 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.003 1H-pyrrole ... methylisocyanide 0.80 curve: 7.003 curve_name: 1H-pyrrole ... methylisocyanide curve_x: 0.80 shortname: 7.003_1Hpyrrole--methylisocyanide_0.80 geometry: NCIA_HB375x10:7.003_080 reference_value: -0.297 group: noHB tags: "cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.003 1H-pyrrole ... methylisocyanide 0.85 curve: 7.003 curve_name: 1H-pyrrole ... methylisocyanide curve_x: 0.85 shortname: 7.003_1Hpyrrole--methylisocyanide_0.85 geometry: NCIA_HB375x10:7.003_085 reference_value: -3.563 group: noHB tags: "cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.003 1H-pyrrole ... methylisocyanide 0.90 curve: 7.003 curve_name: 1H-pyrrole ... methylisocyanide curve_x: 0.90 shortname: 7.003_1Hpyrrole--methylisocyanide_0.90 geometry: NCIA_HB375x10:7.003_090 reference_value: -5.256 group: noHB tags: "cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.003 1H-pyrrole ... methylisocyanide 0.95 curve: 7.003 curve_name: 1H-pyrrole ... methylisocyanide curve_x: 0.95 shortname: 7.003_1Hpyrrole--methylisocyanide_0.95 geometry: NCIA_HB375x10:7.003_095 reference_value: -5.967 group: noHB tags: "cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.003 1H-pyrrole ... methylisocyanide 1.00 curve: 7.003 curve_name: 1H-pyrrole ... methylisocyanide curve_x: 1.00 shortname: 7.003_1Hpyrrole--methylisocyanide_1.00 geometry: NCIA_HB375x10:7.003_100 reference_value: -6.087 group: noHB tags: "cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.003 1H-pyrrole ... methylisocyanide 1.05 curve: 7.003 curve_name: 1H-pyrrole ... methylisocyanide curve_x: 1.05 shortname: 7.003_1Hpyrrole--methylisocyanide_1.05 geometry: NCIA_HB375x10:7.003_105 reference_value: -5.867 group: noHB tags: "cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.003 1H-pyrrole ... methylisocyanide 1.10 curve: 7.003 curve_name: 1H-pyrrole ... methylisocyanide curve_x: 1.10 shortname: 7.003_1Hpyrrole--methylisocyanide_1.10 geometry: NCIA_HB375x10:7.003_110 reference_value: -5.472 group: noHB tags: "cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.003 1H-pyrrole ... methylisocyanide 1.25 curve: 7.003 curve_name: 1H-pyrrole ... methylisocyanide curve_x: 1.25 shortname: 7.003_1Hpyrrole--methylisocyanide_1.25 geometry: NCIA_HB375x10:7.003_125 reference_value: -4.033 group: noHB tags: "cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.003 1H-pyrrole ... methylisocyanide 1.50 curve: 7.003 curve_name: 1H-pyrrole ... methylisocyanide curve_x: 1.50 shortname: 7.003_1Hpyrrole--methylisocyanide_1.50 geometry: NCIA_HB375x10:7.003_150 reference_value: -2.249 group: noHB tags: "cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.003 1H-pyrrole ... methylisocyanide 2.00 curve: 7.003 curve_name: 1H-pyrrole ... methylisocyanide curve_x: 2.00 shortname: 7.003_1Hpyrrole--methylisocyanide_2.00 geometry: NCIA_HB375x10:7.003_200 reference_value: -0.817 group: noHB tags: "cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.004 1H-pyrrole ... nitrosomethane 0.80 curve: 7.004 curve_name: 1H-pyrrole ... nitrosomethane curve_x: 0.80 shortname: 7.004_1Hpyrrole--nitrosomethane_0.80 geometry: NCIA_HB375x10:7.004_080 reference_value: 0.148 group: noHB tags: "cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.004 1H-pyrrole ... nitrosomethane 0.85 curve: 7.004 curve_name: 1H-pyrrole ... nitrosomethane curve_x: 0.85 shortname: 7.004_1Hpyrrole--nitrosomethane_0.85 geometry: NCIA_HB375x10:7.004_085 reference_value: -2.745 group: noHB tags: "cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.004 1H-pyrrole ... nitrosomethane 0.90 curve: 7.004 curve_name: 1H-pyrrole ... nitrosomethane curve_x: 0.90 shortname: 7.004_1Hpyrrole--nitrosomethane_0.90 geometry: NCIA_HB375x10:7.004_090 reference_value: -4.281 group: noHB tags: "cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.004 1H-pyrrole ... nitrosomethane 0.95 curve: 7.004 curve_name: 1H-pyrrole ... nitrosomethane curve_x: 0.95 shortname: 7.004_1Hpyrrole--nitrosomethane_0.95 geometry: NCIA_HB375x10:7.004_095 reference_value: -4.956 group: noHB tags: "cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.004 1H-pyrrole ... nitrosomethane 1.00 curve: 7.004 curve_name: 1H-pyrrole ... nitrosomethane curve_x: 1.00 shortname: 7.004_1Hpyrrole--nitrosomethane_1.00 geometry: NCIA_HB375x10:7.004_100 reference_value: -5.103 group: noHB tags: "cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.004 1H-pyrrole ... nitrosomethane 1.05 curve: 7.004 curve_name: 1H-pyrrole ... nitrosomethane curve_x: 1.05 shortname: 7.004_1Hpyrrole--nitrosomethane_1.05 geometry: NCIA_HB375x10:7.004_105 reference_value: -4.944 group: noHB tags: "cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.004 1H-pyrrole ... nitrosomethane 1.10 curve: 7.004 curve_name: 1H-pyrrole ... nitrosomethane curve_x: 1.10 shortname: 7.004_1Hpyrrole--nitrosomethane_1.10 geometry: NCIA_HB375x10:7.004_110 reference_value: -4.620 group: noHB tags: "cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.004 1H-pyrrole ... nitrosomethane 1.25 curve: 7.004 curve_name: 1H-pyrrole ... nitrosomethane curve_x: 1.25 shortname: 7.004_1Hpyrrole--nitrosomethane_1.25 geometry: NCIA_HB375x10:7.004_125 reference_value: -3.393 group: noHB tags: "cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.004 1H-pyrrole ... nitrosomethane 1.50 curve: 7.004 curve_name: 1H-pyrrole ... nitrosomethane curve_x: 1.50 shortname: 7.004_1Hpyrrole--nitrosomethane_1.50 geometry: NCIA_HB375x10:7.004_150 reference_value: -1.846 group: noHB tags: "cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.004 1H-pyrrole ... nitrosomethane 2.00 curve: 7.004 curve_name: 1H-pyrrole ... nitrosomethane curve_x: 2.00 shortname: 7.004_1Hpyrrole--nitrosomethane_2.00 geometry: NCIA_HB375x10:7.004_200 reference_value: -0.629 group: noHB tags: "cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.005 acetic acid ... methylisocyanide 0.80 curve: 7.005 curve_name: acetic acid ... methylisocyanide curve_x: 0.80 shortname: 7.005_aceticacid--methylisocyanide_0.80 geometry: NCIA_HB375x10:7.005_080 reference_value: -2.842 group: noHB tags: "s66mono,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.005 acetic acid ... methylisocyanide 0.85 curve: 7.005 curve_name: acetic acid ... methylisocyanide curve_x: 0.85 shortname: 7.005_aceticacid--methylisocyanide_0.85 geometry: NCIA_HB375x10:7.005_085 reference_value: -5.484 group: noHB tags: "s66mono,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.005 acetic acid ... methylisocyanide 0.90 curve: 7.005 curve_name: acetic acid ... methylisocyanide curve_x: 0.90 shortname: 7.005_aceticacid--methylisocyanide_0.90 geometry: NCIA_HB375x10:7.005_090 reference_value: -6.984 group: noHB tags: "s66mono,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.005 acetic acid ... methylisocyanide 0.95 curve: 7.005 curve_name: acetic acid ... methylisocyanide curve_x: 0.95 shortname: 7.005_aceticacid--methylisocyanide_0.95 geometry: NCIA_HB375x10:7.005_095 reference_value: -7.714 group: noHB tags: "s66mono,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.005 acetic acid ... methylisocyanide 1.00 curve: 7.005 curve_name: acetic acid ... methylisocyanide curve_x: 1.00 shortname: 7.005_aceticacid--methylisocyanide_1.00 geometry: NCIA_HB375x10:7.005_100 reference_value: -7.936 group: noHB tags: "s66mono,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.005 acetic acid ... methylisocyanide 1.05 curve: 7.005 curve_name: acetic acid ... methylisocyanide curve_x: 1.05 shortname: 7.005_aceticacid--methylisocyanide_1.05 geometry: NCIA_HB375x10:7.005_105 reference_value: -7.830 group: noHB tags: "s66mono,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.005 acetic acid ... methylisocyanide 1.10 curve: 7.005 curve_name: acetic acid ... methylisocyanide curve_x: 1.10 shortname: 7.005_aceticacid--methylisocyanide_1.10 geometry: NCIA_HB375x10:7.005_110 reference_value: -7.522 group: noHB tags: "s66mono,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.005 acetic acid ... methylisocyanide 1.25 curve: 7.005 curve_name: acetic acid ... methylisocyanide curve_x: 1.25 shortname: 7.005_aceticacid--methylisocyanide_1.25 geometry: NCIA_HB375x10:7.005_125 reference_value: -6.114 group: noHB tags: "s66mono,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.005 acetic acid ... methylisocyanide 1.50 curve: 7.005 curve_name: acetic acid ... methylisocyanide curve_x: 1.50 shortname: 7.005_aceticacid--methylisocyanide_1.50 geometry: NCIA_HB375x10:7.005_150 reference_value: -3.902 group: noHB tags: "s66mono,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.005 acetic acid ... methylisocyanide 2.00 curve: 7.005 curve_name: acetic acid ... methylisocyanide curve_x: 2.00 shortname: 7.005_aceticacid--methylisocyanide_2.00 geometry: NCIA_HB375x10:7.005_200 reference_value: -1.636 group: noHB tags: "s66mono,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.006 ammonia ... acetonitrile 0.80 curve: 7.006 curve_name: ammonia ... acetonitrile curve_x: 0.80 shortname: 7.006_ammonia--acetonitrile_0.80 geometry: NCIA_HB375x10:7.006_080 reference_value: -0.414 group: noHB tags: "cluster020,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.006 ammonia ... acetonitrile 0.85 curve: 7.006 curve_name: ammonia ... acetonitrile curve_x: 0.85 shortname: 7.006_ammonia--acetonitrile_0.85 geometry: NCIA_HB375x10:7.006_085 reference_value: -2.523 group: noHB tags: "cluster020,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.006 ammonia ... acetonitrile 0.90 curve: 7.006 curve_name: ammonia ... acetonitrile curve_x: 0.90 shortname: 7.006_ammonia--acetonitrile_0.90 geometry: NCIA_HB375x10:7.006_090 reference_value: -3.658 group: noHB tags: "cluster020,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.006 ammonia ... acetonitrile 0.95 curve: 7.006 curve_name: ammonia ... acetonitrile curve_x: 0.95 shortname: 7.006_ammonia--acetonitrile_0.95 geometry: NCIA_HB375x10:7.006_095 reference_value: -4.166 group: noHB tags: "cluster020,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.006 ammonia ... acetonitrile 1.00 curve: 7.006 curve_name: ammonia ... acetonitrile curve_x: 1.00 shortname: 7.006_ammonia--acetonitrile_1.00 geometry: NCIA_HB375x10:7.006_100 reference_value: -4.285 group: noHB tags: "cluster020,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.006 ammonia ... acetonitrile 1.05 curve: 7.006 curve_name: ammonia ... acetonitrile curve_x: 1.05 shortname: 7.006_ammonia--acetonitrile_1.05 geometry: NCIA_HB375x10:7.006_105 reference_value: -4.172 group: noHB tags: "cluster020,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.006 ammonia ... acetonitrile 1.10 curve: 7.006 curve_name: ammonia ... acetonitrile curve_x: 1.10 shortname: 7.006_ammonia--acetonitrile_1.10 geometry: NCIA_HB375x10:7.006_110 reference_value: -3.929 group: noHB tags: "cluster020,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.006 ammonia ... acetonitrile 1.25 curve: 7.006 curve_name: ammonia ... acetonitrile curve_x: 1.25 shortname: 7.006_ammonia--acetonitrile_1.25 geometry: NCIA_HB375x10:7.006_125 reference_value: -2.981 group: noHB tags: "cluster020,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.006 ammonia ... acetonitrile 1.50 curve: 7.006 curve_name: ammonia ... acetonitrile curve_x: 1.50 shortname: 7.006_ammonia--acetonitrile_1.50 geometry: NCIA_HB375x10:7.006_150 reference_value: -1.727 group: noHB tags: "cluster020,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.006 ammonia ... acetonitrile 2.00 curve: 7.006 curve_name: ammonia ... acetonitrile curve_x: 2.00 shortname: 7.006_ammonia--acetonitrile_2.00 geometry: NCIA_HB375x10:7.006_200 reference_value: -0.665 group: noHB tags: "cluster020,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.007 ammonia ... methylazide 0.80 curve: 7.007 curve_name: ammonia ... methylazide curve_x: 0.80 shortname: 7.007_ammonia--methylazide_0.80 geometry: NCIA_HB375x10:7.007_080 reference_value: -0.612 group: noHB tags: "cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.007 ammonia ... methylazide 0.85 curve: 7.007 curve_name: ammonia ... methylazide curve_x: 0.85 shortname: 7.007_ammonia--methylazide_0.85 geometry: NCIA_HB375x10:7.007_085 reference_value: -2.338 group: noHB tags: "cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.007 ammonia ... methylazide 0.90 curve: 7.007 curve_name: ammonia ... methylazide curve_x: 0.90 shortname: 7.007_ammonia--methylazide_0.90 geometry: NCIA_HB375x10:7.007_090 reference_value: -3.259 group: noHB tags: "cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.007 ammonia ... methylazide 0.95 curve: 7.007 curve_name: ammonia ... methylazide curve_x: 0.95 shortname: 7.007_ammonia--methylazide_0.95 geometry: NCIA_HB375x10:7.007_095 reference_value: -3.667 group: noHB tags: "cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.007 ammonia ... methylazide 1.00 curve: 7.007 curve_name: ammonia ... methylazide curve_x: 1.00 shortname: 7.007_ammonia--methylazide_1.00 geometry: NCIA_HB375x10:7.007_100 reference_value: -3.753 group: noHB tags: "cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.007 ammonia ... methylazide 1.05 curve: 7.007 curve_name: ammonia ... methylazide curve_x: 1.05 shortname: 7.007_ammonia--methylazide_1.05 geometry: NCIA_HB375x10:7.007_105 reference_value: -3.648 group: noHB tags: "cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.007 ammonia ... methylazide 1.10 curve: 7.007 curve_name: ammonia ... methylazide curve_x: 1.10 shortname: 7.007_ammonia--methylazide_1.10 geometry: NCIA_HB375x10:7.007_110 reference_value: -3.437 group: noHB tags: "cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.007 ammonia ... methylazide 1.25 curve: 7.007 curve_name: ammonia ... methylazide curve_x: 1.25 shortname: 7.007_ammonia--methylazide_1.25 geometry: NCIA_HB375x10:7.007_125 reference_value: -2.607 group: noHB tags: "cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.007 ammonia ... methylazide 1.50 curve: 7.007 curve_name: ammonia ... methylazide curve_x: 1.50 shortname: 7.007_ammonia--methylazide_1.50 geometry: NCIA_HB375x10:7.007_150 reference_value: -1.491 group: noHB tags: "cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.007 ammonia ... methylazide 2.00 curve: 7.007 curve_name: ammonia ... methylazide curve_x: 2.00 shortname: 7.007_ammonia--methylazide_2.00 geometry: NCIA_HB375x10:7.007_200 reference_value: -0.542 group: noHB tags: "cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.008 ammonia ... methylisocyanide 0.80 curve: 7.008 curve_name: ammonia ... methylisocyanide curve_x: 0.80 shortname: 7.008_ammonia--methylisocyanide_0.80 geometry: NCIA_HB375x10:7.008_080 reference_value: -0.672 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.008 ammonia ... methylisocyanide 0.85 curve: 7.008 curve_name: ammonia ... methylisocyanide curve_x: 0.85 shortname: 7.008_ammonia--methylisocyanide_0.85 geometry: NCIA_HB375x10:7.008_085 reference_value: -2.497 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.008 ammonia ... methylisocyanide 0.90 curve: 7.008 curve_name: ammonia ... methylisocyanide curve_x: 0.90 shortname: 7.008_ammonia--methylisocyanide_0.90 geometry: NCIA_HB375x10:7.008_090 reference_value: -3.490 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.008 ammonia ... methylisocyanide 0.95 curve: 7.008 curve_name: ammonia ... methylisocyanide curve_x: 0.95 shortname: 7.008_ammonia--methylisocyanide_0.95 geometry: NCIA_HB375x10:7.008_095 reference_value: -3.941 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.008 ammonia ... methylisocyanide 1.00 curve: 7.008 curve_name: ammonia ... methylisocyanide curve_x: 1.00 shortname: 7.008_ammonia--methylisocyanide_1.00 geometry: NCIA_HB375x10:7.008_100 reference_value: -4.051 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.008 ammonia ... methylisocyanide 1.05 curve: 7.008 curve_name: ammonia ... methylisocyanide curve_x: 1.05 shortname: 7.008_ammonia--methylisocyanide_1.05 geometry: NCIA_HB375x10:7.008_105 reference_value: -3.955 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.008 ammonia ... methylisocyanide 1.10 curve: 7.008 curve_name: ammonia ... methylisocyanide curve_x: 1.10 shortname: 7.008_ammonia--methylisocyanide_1.10 geometry: NCIA_HB375x10:7.008_110 reference_value: -3.742 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.008 ammonia ... methylisocyanide 1.25 curve: 7.008 curve_name: ammonia ... methylisocyanide curve_x: 1.25 shortname: 7.008_ammonia--methylisocyanide_1.25 geometry: NCIA_HB375x10:7.008_125 reference_value: -2.884 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.008 ammonia ... methylisocyanide 1.50 curve: 7.008 curve_name: ammonia ... methylisocyanide curve_x: 1.50 shortname: 7.008_ammonia--methylisocyanide_1.50 geometry: NCIA_HB375x10:7.008_150 reference_value: -1.711 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.008 ammonia ... methylisocyanide 2.00 curve: 7.008 curve_name: ammonia ... methylisocyanide curve_x: 2.00 shortname: 7.008_ammonia--methylisocyanide_2.00 geometry: NCIA_HB375x10:7.008_200 reference_value: -0.681 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.009 ammonia ... nitromethane 0.80 curve: 7.009 curve_name: ammonia ... nitromethane curve_x: 0.80 shortname: 7.009_ammonia--nitromethane_0.80 geometry: NCIA_HB375x10:7.009_080 reference_value: -1.393 group: noHB tags: "cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.009 ammonia ... nitromethane 0.85 curve: 7.009 curve_name: ammonia ... nitromethane curve_x: 0.85 shortname: 7.009_ammonia--nitromethane_0.85 geometry: NCIA_HB375x10:7.009_085 reference_value: -3.586 group: noHB tags: "cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.009 ammonia ... nitromethane 0.90 curve: 7.009 curve_name: ammonia ... nitromethane curve_x: 0.90 shortname: 7.009_ammonia--nitromethane_0.90 geometry: NCIA_HB375x10:7.009_090 reference_value: -4.726 group: noHB tags: "cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.009 ammonia ... nitromethane 0.95 curve: 7.009 curve_name: ammonia ... nitromethane curve_x: 0.95 shortname: 7.009_ammonia--nitromethane_0.95 geometry: NCIA_HB375x10:7.009_095 reference_value: -5.195 group: noHB tags: "cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.009 ammonia ... nitromethane 1.00 curve: 7.009 curve_name: ammonia ... nitromethane curve_x: 1.00 shortname: 7.009_ammonia--nitromethane_1.00 geometry: NCIA_HB375x10:7.009_100 reference_value: -5.249 group: noHB tags: "cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.009 ammonia ... nitromethane 1.05 curve: 7.009 curve_name: ammonia ... nitromethane curve_x: 1.05 shortname: 7.009_ammonia--nitromethane_1.05 geometry: NCIA_HB375x10:7.009_105 reference_value: -5.059 group: noHB tags: "cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.009 ammonia ... nitromethane 1.10 curve: 7.009 curve_name: ammonia ... nitromethane curve_x: 1.10 shortname: 7.009_ammonia--nitromethane_1.10 geometry: NCIA_HB375x10:7.009_110 reference_value: -4.737 group: noHB tags: "cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.009 ammonia ... nitromethane 1.25 curve: 7.009 curve_name: ammonia ... nitromethane curve_x: 1.25 shortname: 7.009_ammonia--nitromethane_1.25 geometry: NCIA_HB375x10:7.009_125 reference_value: -3.561 group: noHB tags: "cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.009 ammonia ... nitromethane 1.50 curve: 7.009 curve_name: ammonia ... nitromethane curve_x: 1.50 shortname: 7.009_ammonia--nitromethane_1.50 geometry: NCIA_HB375x10:7.009_150 reference_value: -2.040 group: noHB tags: "cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.009 ammonia ... nitromethane 2.00 curve: 7.009 curve_name: ammonia ... nitromethane curve_x: 2.00 shortname: 7.009_ammonia--nitromethane_2.00 geometry: NCIA_HB375x10:7.009_200 reference_value: -0.759 group: noHB tags: "cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.010 ammonia ... nitrosomethane 0.80 curve: 7.010 curve_name: ammonia ... nitrosomethane curve_x: 0.80 shortname: 7.010_ammonia--nitrosomethane_0.80 geometry: NCIA_HB375x10:7.010_080 reference_value: 0.042 group: noHB tags: "cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.010 ammonia ... nitrosomethane 0.85 curve: 7.010 curve_name: ammonia ... nitrosomethane curve_x: 0.85 shortname: 7.010_ammonia--nitrosomethane_0.85 geometry: NCIA_HB375x10:7.010_085 reference_value: -1.746 group: noHB tags: "cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.010 ammonia ... nitrosomethane 0.90 curve: 7.010 curve_name: ammonia ... nitrosomethane curve_x: 0.90 shortname: 7.010_ammonia--nitrosomethane_0.90 geometry: NCIA_HB375x10:7.010_090 reference_value: -2.719 group: noHB tags: "cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.010 ammonia ... nitrosomethane 0.95 curve: 7.010 curve_name: ammonia ... nitrosomethane curve_x: 0.95 shortname: 7.010_ammonia--nitrosomethane_0.95 geometry: NCIA_HB375x10:7.010_095 reference_value: -3.168 group: noHB tags: "cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.010 ammonia ... nitrosomethane 1.00 curve: 7.010 curve_name: ammonia ... nitrosomethane curve_x: 1.00 shortname: 7.010_ammonia--nitrosomethane_1.00 geometry: NCIA_HB375x10:7.010_100 reference_value: -3.290 group: noHB tags: "cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.010 ammonia ... nitrosomethane 1.05 curve: 7.010 curve_name: ammonia ... nitrosomethane curve_x: 1.05 shortname: 7.010_ammonia--nitrosomethane_1.05 geometry: NCIA_HB375x10:7.010_105 reference_value: -3.218 group: noHB tags: "cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.010 ammonia ... nitrosomethane 1.10 curve: 7.010 curve_name: ammonia ... nitrosomethane curve_x: 1.10 shortname: 7.010_ammonia--nitrosomethane_1.10 geometry: NCIA_HB375x10:7.010_110 reference_value: -3.035 group: noHB tags: "cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.010 ammonia ... nitrosomethane 1.25 curve: 7.010 curve_name: ammonia ... nitrosomethane curve_x: 1.25 shortname: 7.010_ammonia--nitrosomethane_1.25 geometry: NCIA_HB375x10:7.010_125 reference_value: -2.292 group: noHB tags: "cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.010 ammonia ... nitrosomethane 1.50 curve: 7.010 curve_name: ammonia ... nitrosomethane curve_x: 1.50 shortname: 7.010_ammonia--nitrosomethane_1.50 geometry: NCIA_HB375x10:7.010_150 reference_value: -1.295 group: noHB tags: "cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.010 ammonia ... nitrosomethane 2.00 curve: 7.010 curve_name: ammonia ... nitrosomethane curve_x: 2.00 shortname: 7.010_ammonia--nitrosomethane_2.00 geometry: NCIA_HB375x10:7.010_200 reference_value: -0.470 group: noHB tags: "cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.011 aniline ... acetonitrile 0.80 curve: 7.011 curve_name: aniline ... acetonitrile curve_x: 0.80 shortname: 7.011_aniline--acetonitrile_0.80 geometry: NCIA_HB375x10:7.011_080 reference_value: -1.485 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.011 aniline ... acetonitrile 0.85 curve: 7.011 curve_name: aniline ... acetonitrile curve_x: 0.85 shortname: 7.011_aniline--acetonitrile_0.85 geometry: NCIA_HB375x10:7.011_085 reference_value: -4.394 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.011 aniline ... acetonitrile 0.90 curve: 7.011 curve_name: aniline ... acetonitrile curve_x: 0.90 shortname: 7.011_aniline--acetonitrile_0.90 geometry: NCIA_HB375x10:7.011_090 reference_value: -5.965 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.011 aniline ... acetonitrile 0.95 curve: 7.011 curve_name: aniline ... acetonitrile curve_x: 0.95 shortname: 7.011_aniline--acetonitrile_0.95 geometry: NCIA_HB375x10:7.011_095 reference_value: -6.664 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.011 aniline ... acetonitrile 1.00 curve: 7.011 curve_name: aniline ... acetonitrile curve_x: 1.00 shortname: 7.011_aniline--acetonitrile_1.00 geometry: NCIA_HB375x10:7.011_100 reference_value: -6.810 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.011 aniline ... acetonitrile 1.05 curve: 7.011 curve_name: aniline ... acetonitrile curve_x: 1.05 shortname: 7.011_aniline--acetonitrile_1.05 geometry: NCIA_HB375x10:7.011_105 reference_value: -6.621 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.011 aniline ... acetonitrile 1.10 curve: 7.011 curve_name: aniline ... acetonitrile curve_x: 1.10 shortname: 7.011_aniline--acetonitrile_1.10 geometry: NCIA_HB375x10:7.011_110 reference_value: -6.243 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.011 aniline ... acetonitrile 1.25 curve: 7.011 curve_name: aniline ... acetonitrile curve_x: 1.25 shortname: 7.011_aniline--acetonitrile_1.25 geometry: NCIA_HB375x10:7.011_125 reference_value: -4.762 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.011 aniline ... acetonitrile 1.50 curve: 7.011 curve_name: aniline ... acetonitrile curve_x: 1.50 shortname: 7.011_aniline--acetonitrile_1.50 geometry: NCIA_HB375x10:7.011_150 reference_value: -2.757 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.011 aniline ... acetonitrile 2.00 curve: 7.011 curve_name: aniline ... acetonitrile curve_x: 2.00 shortname: 7.011_aniline--acetonitrile_2.00 geometry: NCIA_HB375x10:7.011_200 reference_value: -1.014 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.012 aniline ... furan 0.80 curve: 7.012 curve_name: aniline ... furan curve_x: 0.80 shortname: 7.012_aniline--furan_0.80 geometry: NCIA_HB375x10:7.012_080 reference_value: -0.381 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.012 aniline ... furan 0.85 curve: 7.012 curve_name: aniline ... furan curve_x: 0.85 shortname: 7.012_aniline--furan_0.85 geometry: NCIA_HB375x10:7.012_085 reference_value: -2.515 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.012 aniline ... furan 0.90 curve: 7.012 curve_name: aniline ... furan curve_x: 0.90 shortname: 7.012_aniline--furan_0.90 geometry: NCIA_HB375x10:7.012_090 reference_value: -3.660 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.012 aniline ... furan 0.95 curve: 7.012 curve_name: aniline ... furan curve_x: 0.95 shortname: 7.012_aniline--furan_0.95 geometry: NCIA_HB375x10:7.012_095 reference_value: -4.167 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.012 aniline ... furan 1.00 curve: 7.012 curve_name: aniline ... furan curve_x: 1.00 shortname: 7.012_aniline--furan_1.00 geometry: NCIA_HB375x10:7.012_100 reference_value: -4.272 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.012 aniline ... furan 1.05 curve: 7.012 curve_name: aniline ... furan curve_x: 1.05 shortname: 7.012_aniline--furan_1.05 geometry: NCIA_HB375x10:7.012_105 reference_value: -4.138 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.012 aniline ... furan 1.10 curve: 7.012 curve_name: aniline ... furan curve_x: 1.10 shortname: 7.012_aniline--furan_1.10 geometry: NCIA_HB375x10:7.012_110 reference_value: -3.873 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.012 aniline ... furan 1.25 curve: 7.012 curve_name: aniline ... furan curve_x: 1.25 shortname: 7.012_aniline--furan_1.25 geometry: NCIA_HB375x10:7.012_125 reference_value: -2.857 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.012 aniline ... furan 1.50 curve: 7.012 curve_name: aniline ... furan curve_x: 1.50 shortname: 7.012_aniline--furan_1.50 geometry: NCIA_HB375x10:7.012_150 reference_value: -1.542 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.012 aniline ... furan 2.00 curve: 7.012 curve_name: aniline ... furan curve_x: 2.00 shortname: 7.012_aniline--furan_2.00 geometry: NCIA_HB375x10:7.012_200 reference_value: -0.488 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.013 aniline ... methylazide 0.80 curve: 7.013 curve_name: aniline ... methylazide curve_x: 0.80 shortname: 7.013_aniline--methylazide_0.80 geometry: NCIA_HB375x10:7.013_080 reference_value: -1.181 group: noHB tags: "cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.013 aniline ... methylazide 0.85 curve: 7.013 curve_name: aniline ... methylazide curve_x: 0.85 shortname: 7.013_aniline--methylazide_0.85 geometry: NCIA_HB375x10:7.013_085 reference_value: -4.080 group: noHB tags: "cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.013 aniline ... methylazide 0.90 curve: 7.013 curve_name: aniline ... methylazide curve_x: 0.90 shortname: 7.013_aniline--methylazide_0.90 geometry: NCIA_HB375x10:7.013_090 reference_value: -5.580 group: noHB tags: "cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.013 aniline ... methylazide 0.95 curve: 7.013 curve_name: aniline ... methylazide curve_x: 0.95 shortname: 7.013_aniline--methylazide_0.95 geometry: NCIA_HB375x10:7.013_095 reference_value: -6.188 group: noHB tags: "cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.013 aniline ... methylazide 1.00 curve: 7.013 curve_name: aniline ... methylazide curve_x: 1.00 shortname: 7.013_aniline--methylazide_1.00 geometry: NCIA_HB375x10:7.013_100 reference_value: -6.252 group: noHB tags: "cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.013 aniline ... methylazide 1.05 curve: 7.013 curve_name: aniline ... methylazide curve_x: 1.05 shortname: 7.013_aniline--methylazide_1.05 geometry: NCIA_HB375x10:7.013_105 reference_value: -6.000 group: noHB tags: "cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.013 aniline ... methylazide 1.10 curve: 7.013 curve_name: aniline ... methylazide curve_x: 1.10 shortname: 7.013_aniline--methylazide_1.10 geometry: NCIA_HB375x10:7.013_110 reference_value: -5.580 group: noHB tags: "cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.013 aniline ... methylazide 1.25 curve: 7.013 curve_name: aniline ... methylazide curve_x: 1.25 shortname: 7.013_aniline--methylazide_1.25 geometry: NCIA_HB375x10:7.013_125 reference_value: -4.081 group: noHB tags: "cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.013 aniline ... methylazide 1.50 curve: 7.013 curve_name: aniline ... methylazide curve_x: 1.50 shortname: 7.013_aniline--methylazide_1.50 geometry: NCIA_HB375x10:7.013_150 reference_value: -2.212 group: noHB tags: "cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.013 aniline ... methylazide 2.00 curve: 7.013 curve_name: aniline ... methylazide curve_x: 2.00 shortname: 7.013_aniline--methylazide_2.00 geometry: NCIA_HB375x10:7.013_200 reference_value: -0.735 group: noHB tags: "cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.014 aniline ... methylisocyanide 0.80 curve: 7.014 curve_name: aniline ... methylisocyanide curve_x: 0.80 shortname: 7.014_aniline--methylisocyanide_0.80 geometry: NCIA_HB375x10:7.014_080 reference_value: -1.739 group: noHB tags: "cluster100,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.014 aniline ... methylisocyanide 0.85 curve: 7.014 curve_name: aniline ... methylisocyanide curve_x: 0.85 shortname: 7.014_aniline--methylisocyanide_0.85 geometry: NCIA_HB375x10:7.014_085 reference_value: -3.833 group: noHB tags: "cluster100,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.014 aniline ... methylisocyanide 0.90 curve: 7.014 curve_name: aniline ... methylisocyanide curve_x: 0.90 shortname: 7.014_aniline--methylisocyanide_0.90 geometry: NCIA_HB375x10:7.014_090 reference_value: -4.971 group: noHB tags: "cluster100,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.014 aniline ... methylisocyanide 0.95 curve: 7.014 curve_name: aniline ... methylisocyanide curve_x: 0.95 shortname: 7.014_aniline--methylisocyanide_0.95 geometry: NCIA_HB375x10:7.014_095 reference_value: -5.475 group: noHB tags: "cluster100,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.014 aniline ... methylisocyanide 1.00 curve: 7.014 curve_name: aniline ... methylisocyanide curve_x: 1.00 shortname: 7.014_aniline--methylisocyanide_1.00 geometry: NCIA_HB375x10:7.014_100 reference_value: -5.569 group: noHB tags: "cluster100,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.014 aniline ... methylisocyanide 1.05 curve: 7.014 curve_name: aniline ... methylisocyanide curve_x: 1.05 shortname: 7.014_aniline--methylisocyanide_1.05 geometry: NCIA_HB375x10:7.014_105 reference_value: -5.411 group: noHB tags: "cluster100,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.014 aniline ... methylisocyanide 1.10 curve: 7.014 curve_name: aniline ... methylisocyanide curve_x: 1.10 shortname: 7.014_aniline--methylisocyanide_1.10 geometry: NCIA_HB375x10:7.014_110 reference_value: -5.108 group: noHB tags: "cluster100,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.014 aniline ... methylisocyanide 1.25 curve: 7.014 curve_name: aniline ... methylisocyanide curve_x: 1.25 shortname: 7.014_aniline--methylisocyanide_1.25 geometry: NCIA_HB375x10:7.014_125 reference_value: -3.922 group: noHB tags: "cluster100,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.014 aniline ... methylisocyanide 1.50 curve: 7.014 curve_name: aniline ... methylisocyanide curve_x: 1.50 shortname: 7.014_aniline--methylisocyanide_1.50 geometry: NCIA_HB375x10:7.014_150 reference_value: -2.295 group: noHB tags: "cluster100,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.014 aniline ... methylisocyanide 2.00 curve: 7.014 curve_name: aniline ... methylisocyanide curve_x: 2.00 shortname: 7.014_aniline--methylisocyanide_2.00 geometry: NCIA_HB375x10:7.014_200 reference_value: -0.865 group: noHB tags: "cluster100,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.015 aniline ... nitromethane 0.80 curve: 7.015 curve_name: aniline ... nitromethane curve_x: 0.80 shortname: 7.015_aniline--nitromethane_0.80 geometry: NCIA_HB375x10:7.015_080 reference_value: -1.054 group: noHB tags: "cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.015 aniline ... nitromethane 0.85 curve: 7.015 curve_name: aniline ... nitromethane curve_x: 0.85 shortname: 7.015_aniline--nitromethane_0.85 geometry: NCIA_HB375x10:7.015_085 reference_value: -5.026 group: noHB tags: "cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.015 aniline ... nitromethane 0.90 curve: 7.015 curve_name: aniline ... nitromethane curve_x: 0.90 shortname: 7.015_aniline--nitromethane_0.90 geometry: NCIA_HB375x10:7.015_090 reference_value: -7.047 group: noHB tags: "cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.015 aniline ... nitromethane 0.95 curve: 7.015 curve_name: aniline ... nitromethane curve_x: 0.95 shortname: 7.015_aniline--nitromethane_0.95 geometry: NCIA_HB375x10:7.015_095 reference_value: -7.851 group: noHB tags: "cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.015 aniline ... nitromethane 1.00 curve: 7.015 curve_name: aniline ... nitromethane curve_x: 1.00 shortname: 7.015_aniline--nitromethane_1.00 geometry: NCIA_HB375x10:7.015_100 reference_value: -7.925 group: noHB tags: "cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.015 aniline ... nitromethane 1.05 curve: 7.015 curve_name: aniline ... nitromethane curve_x: 1.05 shortname: 7.015_aniline--nitromethane_1.05 geometry: NCIA_HB375x10:7.015_105 reference_value: -7.586 group: noHB tags: "cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.015 aniline ... nitromethane 1.10 curve: 7.015 curve_name: aniline ... nitromethane curve_x: 1.10 shortname: 7.015_aniline--nitromethane_1.10 geometry: NCIA_HB375x10:7.015_110 reference_value: -7.033 group: noHB tags: "cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.015 aniline ... nitromethane 1.25 curve: 7.015 curve_name: aniline ... nitromethane curve_x: 1.25 shortname: 7.015_aniline--nitromethane_1.25 geometry: NCIA_HB375x10:7.015_125 reference_value: -5.106 group: noHB tags: "cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.015 aniline ... nitromethane 1.50 curve: 7.015 curve_name: aniline ... nitromethane curve_x: 1.50 shortname: 7.015_aniline--nitromethane_1.50 geometry: NCIA_HB375x10:7.015_150 reference_value: -2.765 group: noHB tags: "cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.015 aniline ... nitromethane 2.00 curve: 7.015 curve_name: aniline ... nitromethane curve_x: 2.00 shortname: 7.015_aniline--nitromethane_2.00 geometry: NCIA_HB375x10:7.015_200 reference_value: -0.936 group: noHB tags: "cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.016 aniline ... nitrosomethane 0.80 curve: 7.016 curve_name: aniline ... nitrosomethane curve_x: 0.80 shortname: 7.016_aniline--nitrosomethane_0.80 geometry: NCIA_HB375x10:7.016_080 reference_value: 1.167 group: noHB tags: "cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.016 aniline ... nitrosomethane 0.85 curve: 7.016 curve_name: aniline ... nitrosomethane curve_x: 0.85 shortname: 7.016_aniline--nitrosomethane_0.85 geometry: NCIA_HB375x10:7.016_085 reference_value: -2.357 group: noHB tags: "cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.016 aniline ... nitrosomethane 0.90 curve: 7.016 curve_name: aniline ... nitrosomethane curve_x: 0.90 shortname: 7.016_aniline--nitrosomethane_0.90 geometry: NCIA_HB375x10:7.016_090 reference_value: -4.280 group: noHB tags: "cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.016 aniline ... nitrosomethane 0.95 curve: 7.016 curve_name: aniline ... nitrosomethane curve_x: 0.95 shortname: 7.016_aniline--nitrosomethane_0.95 geometry: NCIA_HB375x10:7.016_095 reference_value: -5.186 group: noHB tags: "cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.016 aniline ... nitrosomethane 1.00 curve: 7.016 curve_name: aniline ... nitrosomethane curve_x: 1.00 shortname: 7.016_aniline--nitrosomethane_1.00 geometry: NCIA_HB375x10:7.016_100 reference_value: -5.463 group: noHB tags: "cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.016 aniline ... nitrosomethane 1.05 curve: 7.016 curve_name: aniline ... nitrosomethane curve_x: 1.05 shortname: 7.016_aniline--nitrosomethane_1.05 geometry: NCIA_HB375x10:7.016_105 reference_value: -5.368 group: noHB tags: "cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.016 aniline ... nitrosomethane 1.10 curve: 7.016 curve_name: aniline ... nitrosomethane curve_x: 1.10 shortname: 7.016_aniline--nitrosomethane_1.10 geometry: NCIA_HB375x10:7.016_110 reference_value: -5.067 group: noHB tags: "cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.016 aniline ... nitrosomethane 1.25 curve: 7.016 curve_name: aniline ... nitrosomethane curve_x: 1.25 shortname: 7.016_aniline--nitrosomethane_1.25 geometry: NCIA_HB375x10:7.016_125 reference_value: -3.788 group: noHB tags: "cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.016 aniline ... nitrosomethane 1.50 curve: 7.016 curve_name: aniline ... nitrosomethane curve_x: 1.50 shortname: 7.016_aniline--nitrosomethane_1.50 geometry: NCIA_HB375x10:7.016_150 reference_value: -2.083 group: noHB tags: "cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.016 aniline ... nitrosomethane 2.00 curve: 7.016 curve_name: aniline ... nitrosomethane curve_x: 2.00 shortname: 7.016_aniline--nitrosomethane_2.00 geometry: NCIA_HB375x10:7.016_200 reference_value: -0.705 group: noHB tags: "cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.017 aniline ... phenol 0.80 curve: 7.017 curve_name: aniline ... phenol curve_x: 0.80 shortname: 7.017_aniline--phenol_0.80 geometry: NCIA_HB375x10:7.017_080 reference_value: -2.604 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.017 aniline ... phenol 0.85 curve: 7.017 curve_name: aniline ... phenol curve_x: 0.85 shortname: 7.017_aniline--phenol_0.85 geometry: NCIA_HB375x10:7.017_085 reference_value: -5.122 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.017 aniline ... phenol 0.90 curve: 7.017 curve_name: aniline ... phenol curve_x: 0.90 shortname: 7.017_aniline--phenol_0.90 geometry: NCIA_HB375x10:7.017_090 reference_value: -6.544 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.017 aniline ... phenol 0.95 curve: 7.017 curve_name: aniline ... phenol curve_x: 0.95 shortname: 7.017_aniline--phenol_0.95 geometry: NCIA_HB375x10:7.017_095 reference_value: -7.216 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.017 aniline ... phenol 1.00 curve: 7.017 curve_name: aniline ... phenol curve_x: 1.00 shortname: 7.017_aniline--phenol_1.00 geometry: NCIA_HB375x10:7.017_100 reference_value: -7.387 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.017 aniline ... phenol 1.05 curve: 7.017 curve_name: aniline ... phenol curve_x: 1.05 shortname: 7.017_aniline--phenol_1.05 geometry: NCIA_HB375x10:7.017_105 reference_value: -7.237 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.017 aniline ... phenol 1.10 curve: 7.017 curve_name: aniline ... phenol curve_x: 1.10 shortname: 7.017_aniline--phenol_1.10 geometry: NCIA_HB375x10:7.017_110 reference_value: -6.890 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.017 aniline ... phenol 1.25 curve: 7.017 curve_name: aniline ... phenol curve_x: 1.25 shortname: 7.017_aniline--phenol_1.25 geometry: NCIA_HB375x10:7.017_125 reference_value: -5.406 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.017 aniline ... phenol 1.50 curve: 7.017 curve_name: aniline ... phenol curve_x: 1.50 shortname: 7.017_aniline--phenol_1.50 geometry: NCIA_HB375x10:7.017_150 reference_value: -3.192 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.017 aniline ... phenol 2.00 curve: 7.017 curve_name: aniline ... phenol curve_x: 2.00 shortname: 7.017_aniline--phenol_2.00 geometry: NCIA_HB375x10:7.017_200 reference_value: -1.104 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.018 benzene ... acetaldehyde 0.80 curve: 7.018 curve_name: benzene ... acetaldehyde curve_x: 0.80 shortname: 7.018_benzene--acetaldehyde_0.80 geometry: NCIA_HB375x10:7.018_080 reference_value: 0.933 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.018 benzene ... acetaldehyde 0.85 curve: 7.018 curve_name: benzene ... acetaldehyde curve_x: 0.85 shortname: 7.018_benzene--acetaldehyde_0.85 geometry: NCIA_HB375x10:7.018_085 reference_value: -1.639 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.018 benzene ... acetaldehyde 0.90 curve: 7.018 curve_name: benzene ... acetaldehyde curve_x: 0.90 shortname: 7.018_benzene--acetaldehyde_0.90 geometry: NCIA_HB375x10:7.018_090 reference_value: -2.999 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.018 benzene ... acetaldehyde 0.95 curve: 7.018 curve_name: benzene ... acetaldehyde curve_x: 0.95 shortname: 7.018_benzene--acetaldehyde_0.95 geometry: NCIA_HB375x10:7.018_095 reference_value: -3.600 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.018 benzene ... acetaldehyde 1.00 curve: 7.018 curve_name: benzene ... acetaldehyde curve_x: 1.00 shortname: 7.018_benzene--acetaldehyde_1.00 geometry: NCIA_HB375x10:7.018_100 reference_value: -3.745 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.018 benzene ... acetaldehyde 1.05 curve: 7.018 curve_name: benzene ... acetaldehyde curve_x: 1.05 shortname: 7.018_benzene--acetaldehyde_1.05 geometry: NCIA_HB375x10:7.018_105 reference_value: -3.629 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.018 benzene ... acetaldehyde 1.10 curve: 7.018 curve_name: benzene ... acetaldehyde curve_x: 1.10 shortname: 7.018_benzene--acetaldehyde_1.10 geometry: NCIA_HB375x10:7.018_110 reference_value: -3.376 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.018 benzene ... acetaldehyde 1.25 curve: 7.018 curve_name: benzene ... acetaldehyde curve_x: 1.25 shortname: 7.018_benzene--acetaldehyde_1.25 geometry: NCIA_HB375x10:7.018_125 reference_value: -2.420 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.018 benzene ... acetaldehyde 1.50 curve: 7.018 curve_name: benzene ... acetaldehyde curve_x: 1.50 shortname: 7.018_benzene--acetaldehyde_1.50 geometry: NCIA_HB375x10:7.018_150 reference_value: -1.256 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.018 benzene ... acetaldehyde 2.00 curve: 7.018 curve_name: benzene ... acetaldehyde curve_x: 2.00 shortname: 7.018_benzene--acetaldehyde_2.00 geometry: NCIA_HB375x10:7.018_200 reference_value: -0.396 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.019 benzene ... acetamide 0.80 curve: 7.019 curve_name: benzene ... acetamide curve_x: 0.80 shortname: 7.019_benzene--acetamide_0.80 geometry: NCIA_HB375x10:7.019_080 reference_value: -0.456 group: noHB tags: "s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.019 benzene ... acetamide 0.85 curve: 7.019 curve_name: benzene ... acetamide curve_x: 0.85 shortname: 7.019_benzene--acetamide_0.85 geometry: NCIA_HB375x10:7.019_085 reference_value: -2.706 group: noHB tags: "s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.019 benzene ... acetamide 0.90 curve: 7.019 curve_name: benzene ... acetamide curve_x: 0.90 shortname: 7.019_benzene--acetamide_0.90 geometry: NCIA_HB375x10:7.019_090 reference_value: -3.922 group: noHB tags: "s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.019 benzene ... acetamide 0.95 curve: 7.019 curve_name: benzene ... acetamide curve_x: 0.95 shortname: 7.019_benzene--acetamide_0.95 geometry: NCIA_HB375x10:7.019_095 reference_value: -4.470 group: noHB tags: "s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.019 benzene ... acetamide 1.00 curve: 7.019 curve_name: benzene ... acetamide curve_x: 1.00 shortname: 7.019_benzene--acetamide_1.00 geometry: NCIA_HB375x10:7.019_100 reference_value: -4.598 group: noHB tags: "s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.019 benzene ... acetamide 1.05 curve: 7.019 curve_name: benzene ... acetamide curve_x: 1.05 shortname: 7.019_benzene--acetamide_1.05 geometry: NCIA_HB375x10:7.019_105 reference_value: -4.475 group: noHB tags: "s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.019 benzene ... acetamide 1.10 curve: 7.019 curve_name: benzene ... acetamide curve_x: 1.10 shortname: 7.019_benzene--acetamide_1.10 geometry: NCIA_HB375x10:7.019_110 reference_value: -4.212 group: noHB tags: "s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.019 benzene ... acetamide 1.25 curve: 7.019 curve_name: benzene ... acetamide curve_x: 1.25 shortname: 7.019_benzene--acetamide_1.25 geometry: NCIA_HB375x10:7.019_125 reference_value: -3.175 group: noHB tags: "s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.019 benzene ... acetamide 1.50 curve: 7.019 curve_name: benzene ... acetamide curve_x: 1.50 shortname: 7.019_benzene--acetamide_1.50 geometry: NCIA_HB375x10:7.019_150 reference_value: -1.800 group: noHB tags: "s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.019 benzene ... acetamide 2.00 curve: 7.019 curve_name: benzene ... acetamide curve_x: 2.00 shortname: 7.019_benzene--acetamide_2.00 geometry: NCIA_HB375x10:7.019_200 reference_value: -0.651 group: noHB tags: "s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.020 benzene ... acetic acid 0.80 curve: 7.020 curve_name: benzene ... acetic acid curve_x: 0.80 shortname: 7.020_benzene--aceticacid_0.80 geometry: NCIA_HB375x10:7.020_080 reference_value: -1.962 group: noHB tags: "s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.020 benzene ... acetic acid 0.85 curve: 7.020 curve_name: benzene ... acetic acid curve_x: 0.85 shortname: 7.020_benzene--aceticacid_0.85 geometry: NCIA_HB375x10:7.020_085 reference_value: -3.394 group: noHB tags: "s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.020 benzene ... acetic acid 0.90 curve: 7.020 curve_name: benzene ... acetic acid curve_x: 0.90 shortname: 7.020_benzene--aceticacid_0.90 geometry: NCIA_HB375x10:7.020_090 reference_value: -4.207 group: noHB tags: "s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.020 benzene ... acetic acid 0.95 curve: 7.020 curve_name: benzene ... acetic acid curve_x: 0.95 shortname: 7.020_benzene--aceticacid_0.95 geometry: NCIA_HB375x10:7.020_095 reference_value: -4.586 group: noHB tags: "s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.020 benzene ... acetic acid 1.00 curve: 7.020 curve_name: benzene ... acetic acid curve_x: 1.00 shortname: 7.020_benzene--aceticacid_1.00 geometry: NCIA_HB375x10:7.020_100 reference_value: -4.670 group: noHB tags: "s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.020 benzene ... acetic acid 1.05 curve: 7.020 curve_name: benzene ... acetic acid curve_x: 1.05 shortname: 7.020_benzene--aceticacid_1.05 geometry: NCIA_HB375x10:7.020_105 reference_value: -4.560 group: noHB tags: "s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.020 benzene ... acetic acid 1.10 curve: 7.020 curve_name: benzene ... acetic acid curve_x: 1.10 shortname: 7.020_benzene--aceticacid_1.10 geometry: NCIA_HB375x10:7.020_110 reference_value: -4.329 group: noHB tags: "s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.020 benzene ... acetic acid 1.25 curve: 7.020 curve_name: benzene ... acetic acid curve_x: 1.25 shortname: 7.020_benzene--aceticacid_1.25 geometry: NCIA_HB375x10:7.020_125 reference_value: -3.358 group: noHB tags: "s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.020 benzene ... acetic acid 1.50 curve: 7.020 curve_name: benzene ... acetic acid curve_x: 1.50 shortname: 7.020_benzene--aceticacid_1.50 geometry: NCIA_HB375x10:7.020_150 reference_value: -1.922 group: noHB tags: "s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.020 benzene ... acetic acid 2.00 curve: 7.020 curve_name: benzene ... acetic acid curve_x: 2.00 shortname: 7.020_benzene--aceticacid_2.00 geometry: NCIA_HB375x10:7.020_200 reference_value: -0.626 group: noHB tags: "s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.021 benzene ... acetone 0.80 curve: 7.021 curve_name: benzene ... acetone curve_x: 0.80 shortname: 7.021_benzene--acetone_0.80 geometry: NCIA_HB375x10:7.021_080 reference_value: 1.242 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.021 benzene ... acetone 0.85 curve: 7.021 curve_name: benzene ... acetone curve_x: 0.85 shortname: 7.021_benzene--acetone_0.85 geometry: NCIA_HB375x10:7.021_085 reference_value: -1.789 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.021 benzene ... acetone 0.90 curve: 7.021 curve_name: benzene ... acetone curve_x: 0.90 shortname: 7.021_benzene--acetone_0.90 geometry: NCIA_HB375x10:7.021_090 reference_value: -3.358 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.021 benzene ... acetone 0.95 curve: 7.021 curve_name: benzene ... acetone curve_x: 0.95 shortname: 7.021_benzene--acetone_0.95 geometry: NCIA_HB375x10:7.021_095 reference_value: -4.029 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.021 benzene ... acetone 1.00 curve: 7.021 curve_name: benzene ... acetone curve_x: 1.00 shortname: 7.021_benzene--acetone_1.00 geometry: NCIA_HB375x10:7.021_100 reference_value: -4.169 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.021 benzene ... acetone 1.05 curve: 7.021 curve_name: benzene ... acetone curve_x: 1.05 shortname: 7.021_benzene--acetone_1.05 geometry: NCIA_HB375x10:7.021_105 reference_value: -4.013 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.021 benzene ... acetone 1.10 curve: 7.021 curve_name: benzene ... acetone curve_x: 1.10 shortname: 7.021_benzene--acetone_1.10 geometry: NCIA_HB375x10:7.021_110 reference_value: -3.706 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.021 benzene ... acetone 1.25 curve: 7.021 curve_name: benzene ... acetone curve_x: 1.25 shortname: 7.021_benzene--acetone_1.25 geometry: NCIA_HB375x10:7.021_125 reference_value: -2.595 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.021 benzene ... acetone 1.50 curve: 7.021 curve_name: benzene ... acetone curve_x: 1.50 shortname: 7.021_benzene--acetone_1.50 geometry: NCIA_HB375x10:7.021_150 reference_value: -1.293 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.021 benzene ... acetone 2.00 curve: 7.021 curve_name: benzene ... acetone curve_x: 2.00 shortname: 7.021_benzene--acetone_2.00 geometry: NCIA_HB375x10:7.021_200 reference_value: -0.378 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.022 benzene ... acetonitrile 0.80 curve: 7.022 curve_name: benzene ... acetonitrile curve_x: 0.80 shortname: 7.022_benzene--acetonitrile_0.80 geometry: NCIA_HB375x10:7.022_080 reference_value: 0.070 group: noHB tags: "cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.022 benzene ... acetonitrile 0.85 curve: 7.022 curve_name: benzene ... acetonitrile curve_x: 0.85 shortname: 7.022_benzene--acetonitrile_0.85 geometry: NCIA_HB375x10:7.022_085 reference_value: -2.236 group: noHB tags: "cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.022 benzene ... acetonitrile 0.90 curve: 7.022 curve_name: benzene ... acetonitrile curve_x: 0.90 shortname: 7.022_benzene--acetonitrile_0.90 geometry: NCIA_HB375x10:7.022_090 reference_value: -3.461 group: noHB tags: "cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.022 benzene ... acetonitrile 0.95 curve: 7.022 curve_name: benzene ... acetonitrile curve_x: 0.95 shortname: 7.022_benzene--acetonitrile_0.95 geometry: NCIA_HB375x10:7.022_095 reference_value: -3.997 group: noHB tags: "cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.022 benzene ... acetonitrile 1.00 curve: 7.022 curve_name: benzene ... acetonitrile curve_x: 1.00 shortname: 7.022_benzene--acetonitrile_1.00 geometry: NCIA_HB375x10:7.022_100 reference_value: -4.114 group: noHB tags: "cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.022 benzene ... acetonitrile 1.05 curve: 7.022 curve_name: benzene ... acetonitrile curve_x: 1.05 shortname: 7.022_benzene--acetonitrile_1.05 geometry: NCIA_HB375x10:7.022_105 reference_value: -3.986 group: noHB tags: "cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.022 benzene ... acetonitrile 1.10 curve: 7.022 curve_name: benzene ... acetonitrile curve_x: 1.10 shortname: 7.022_benzene--acetonitrile_1.10 geometry: NCIA_HB375x10:7.022_110 reference_value: -3.727 group: noHB tags: "cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.022 benzene ... acetonitrile 1.25 curve: 7.022 curve_name: benzene ... acetonitrile curve_x: 1.25 shortname: 7.022_benzene--acetonitrile_1.25 geometry: NCIA_HB375x10:7.022_125 reference_value: -2.743 group: noHB tags: "cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.022 benzene ... acetonitrile 1.50 curve: 7.022 curve_name: benzene ... acetonitrile curve_x: 1.50 shortname: 7.022_benzene--acetonitrile_1.50 geometry: NCIA_HB375x10:7.022_150 reference_value: -1.495 group: noHB tags: "cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.022 benzene ... acetonitrile 2.00 curve: 7.022 curve_name: benzene ... acetonitrile curve_x: 2.00 shortname: 7.022_benzene--acetonitrile_2.00 geometry: NCIA_HB375x10:7.022_200 reference_value: -0.508 group: noHB tags: "cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.023 benzene ... ammonia 0.80 curve: 7.023 curve_name: benzene ... ammonia curve_x: 0.80 shortname: 7.023_benzene--ammonia_0.80 geometry: NCIA_HB375x10:7.023_080 reference_value: 0.435 group: noHB tags: "cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.023 benzene ... ammonia 0.85 curve: 7.023 curve_name: benzene ... ammonia curve_x: 0.85 shortname: 7.023_benzene--ammonia_0.85 geometry: NCIA_HB375x10:7.023_085 reference_value: -0.672 group: noHB tags: "cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.023 benzene ... ammonia 0.90 curve: 7.023 curve_name: benzene ... ammonia curve_x: 0.90 shortname: 7.023_benzene--ammonia_0.90 geometry: NCIA_HB375x10:7.023_090 reference_value: -1.282 group: noHB tags: "cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.023 benzene ... ammonia 0.95 curve: 7.023 curve_name: benzene ... ammonia curve_x: 0.95 shortname: 7.023_benzene--ammonia_0.95 geometry: NCIA_HB375x10:7.023_095 reference_value: -1.573 group: noHB tags: "cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.023 benzene ... ammonia 1.00 curve: 7.023 curve_name: benzene ... ammonia curve_x: 1.00 shortname: 7.023_benzene--ammonia_1.00 geometry: NCIA_HB375x10:7.023_100 reference_value: -1.667 group: noHB tags: "cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.023 benzene ... ammonia 1.05 curve: 7.023 curve_name: benzene ... ammonia curve_x: 1.05 shortname: 7.023_benzene--ammonia_1.05 geometry: NCIA_HB375x10:7.023_105 reference_value: -1.643 group: noHB tags: "cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.023 benzene ... ammonia 1.10 curve: 7.023 curve_name: benzene ... ammonia curve_x: 1.10 shortname: 7.023_benzene--ammonia_1.10 geometry: NCIA_HB375x10:7.023_110 reference_value: -1.552 group: noHB tags: "cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.023 benzene ... ammonia 1.25 curve: 7.023 curve_name: benzene ... ammonia curve_x: 1.25 shortname: 7.023_benzene--ammonia_1.25 geometry: NCIA_HB375x10:7.023_125 reference_value: -1.159 group: noHB tags: "cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.023 benzene ... ammonia 1.50 curve: 7.023 curve_name: benzene ... ammonia curve_x: 1.50 shortname: 7.023_benzene--ammonia_1.50 geometry: NCIA_HB375x10:7.023_150 reference_value: -0.629 group: noHB tags: "cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.023 benzene ... ammonia 2.00 curve: 7.023 curve_name: benzene ... ammonia curve_x: 2.00 shortname: 7.023_benzene--ammonia_2.00 geometry: NCIA_HB375x10:7.023_200 reference_value: -0.208 group: noHB tags: "cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.024 benzene ... aniline 0.80 curve: 7.024 curve_name: benzene ... aniline curve_x: 0.80 shortname: 7.024_benzene--aniline_0.80 geometry: NCIA_HB375x10:7.024_080 reference_value: 4.783 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.024 benzene ... aniline 0.85 curve: 7.024 curve_name: benzene ... aniline curve_x: 0.85 shortname: 7.024_benzene--aniline_0.85 geometry: NCIA_HB375x10:7.024_085 reference_value: 0.065 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.024 benzene ... aniline 0.90 curve: 7.024 curve_name: benzene ... aniline curve_x: 0.90 shortname: 7.024_benzene--aniline_0.90 geometry: NCIA_HB375x10:7.024_090 reference_value: -2.348 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.024 benzene ... aniline 0.95 curve: 7.024 curve_name: benzene ... aniline curve_x: 0.95 shortname: 7.024_benzene--aniline_0.95 geometry: NCIA_HB375x10:7.024_095 reference_value: -3.394 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.024 benzene ... aniline 1.00 curve: 7.024 curve_name: benzene ... aniline curve_x: 1.00 shortname: 7.024_benzene--aniline_1.00 geometry: NCIA_HB375x10:7.024_100 reference_value: -3.663 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.024 benzene ... aniline 1.05 curve: 7.024 curve_name: benzene ... aniline curve_x: 1.05 shortname: 7.024_benzene--aniline_1.05 geometry: NCIA_HB375x10:7.024_105 reference_value: -3.518 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.024 benzene ... aniline 1.10 curve: 7.024 curve_name: benzene ... aniline curve_x: 1.10 shortname: 7.024_benzene--aniline_1.10 geometry: NCIA_HB375x10:7.024_110 reference_value: -3.177 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.024 benzene ... aniline 1.25 curve: 7.024 curve_name: benzene ... aniline curve_x: 1.25 shortname: 7.024_benzene--aniline_1.25 geometry: NCIA_HB375x10:7.024_125 reference_value: -1.966 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.024 benzene ... aniline 1.50 curve: 7.024 curve_name: benzene ... aniline curve_x: 1.50 shortname: 7.024_benzene--aniline_1.50 geometry: NCIA_HB375x10:7.024_150 reference_value: -0.738 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.024 benzene ... aniline 2.00 curve: 7.024 curve_name: benzene ... aniline curve_x: 2.00 shortname: 7.024_benzene--aniline_2.00 geometry: NCIA_HB375x10:7.024_200 reference_value: -0.110 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.025 benzene ... dimethylamine 0.80 curve: 7.025 curve_name: benzene ... dimethylamine curve_x: 0.80 shortname: 7.025_benzene--dimethylamine_0.80 geometry: NCIA_HB375x10:7.025_080 reference_value: 0.112 group: noHB tags: "cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.025 benzene ... dimethylamine 0.85 curve: 7.025 curve_name: benzene ... dimethylamine curve_x: 0.85 shortname: 7.025_benzene--dimethylamine_0.85 geometry: NCIA_HB375x10:7.025_085 reference_value: -1.581 group: noHB tags: "cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.025 benzene ... dimethylamine 0.90 curve: 7.025 curve_name: benzene ... dimethylamine curve_x: 0.90 shortname: 7.025_benzene--dimethylamine_0.90 geometry: NCIA_HB375x10:7.025_090 reference_value: -2.495 group: noHB tags: "cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.025 benzene ... dimethylamine 0.95 curve: 7.025 curve_name: benzene ... dimethylamine curve_x: 0.95 shortname: 7.025_benzene--dimethylamine_0.95 geometry: NCIA_HB375x10:7.025_095 reference_value: -2.909 group: noHB tags: "cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.025 benzene ... dimethylamine 1.00 curve: 7.025 curve_name: benzene ... dimethylamine curve_x: 1.00 shortname: 7.025_benzene--dimethylamine_1.00 geometry: NCIA_HB375x10:7.025_100 reference_value: -3.010 group: noHB tags: "cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.025 benzene ... dimethylamine 1.05 curve: 7.025 curve_name: benzene ... dimethylamine curve_x: 1.05 shortname: 7.025_benzene--dimethylamine_1.05 geometry: NCIA_HB375x10:7.025_105 reference_value: -2.927 group: noHB tags: "cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.025 benzene ... dimethylamine 1.10 curve: 7.025 curve_name: benzene ... dimethylamine curve_x: 1.10 shortname: 7.025_benzene--dimethylamine_1.10 geometry: NCIA_HB375x10:7.025_110 reference_value: -2.740 group: noHB tags: "cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.025 benzene ... dimethylamine 1.25 curve: 7.025 curve_name: benzene ... dimethylamine curve_x: 1.25 shortname: 7.025_benzene--dimethylamine_1.25 geometry: NCIA_HB375x10:7.025_125 reference_value: -2.004 group: noHB tags: "cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.025 benzene ... dimethylamine 1.50 curve: 7.025 curve_name: benzene ... dimethylamine curve_x: 1.50 shortname: 7.025_benzene--dimethylamine_1.50 geometry: NCIA_HB375x10:7.025_150 reference_value: -1.048 group: noHB tags: "cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.025 benzene ... dimethylamine 2.00 curve: 7.025 curve_name: benzene ... dimethylamine curve_x: 2.00 shortname: 7.025_benzene--dimethylamine_2.00 geometry: NCIA_HB375x10:7.025_200 reference_value: -0.310 group: noHB tags: "cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.026 benzene ... dimethylcarbonate 0.80 curve: 7.026 curve_name: benzene ... dimethylcarbonate curve_x: 0.80 shortname: 7.026_benzene--dimethylcarbonate_0.80 geometry: NCIA_HB375x10:7.026_080 reference_value: 0.020 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.026 benzene ... dimethylcarbonate 0.85 curve: 7.026 curve_name: benzene ... dimethylcarbonate curve_x: 0.85 shortname: 7.026_benzene--dimethylcarbonate_0.85 geometry: NCIA_HB375x10:7.026_085 reference_value: -2.615 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.026 benzene ... dimethylcarbonate 0.90 curve: 7.026 curve_name: benzene ... dimethylcarbonate curve_x: 0.90 shortname: 7.026_benzene--dimethylcarbonate_0.90 geometry: NCIA_HB375x10:7.026_090 reference_value: -3.994 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.026 benzene ... dimethylcarbonate 0.95 curve: 7.026 curve_name: benzene ... dimethylcarbonate curve_x: 0.95 shortname: 7.026_benzene--dimethylcarbonate_0.95 geometry: NCIA_HB375x10:7.026_095 reference_value: -4.582 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.026 benzene ... dimethylcarbonate 1.00 curve: 7.026 curve_name: benzene ... dimethylcarbonate curve_x: 1.00 shortname: 7.026_benzene--dimethylcarbonate_1.00 geometry: NCIA_HB375x10:7.026_100 reference_value: -4.688 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.026 benzene ... dimethylcarbonate 1.05 curve: 7.026 curve_name: benzene ... dimethylcarbonate curve_x: 1.05 shortname: 7.026_benzene--dimethylcarbonate_1.05 geometry: NCIA_HB375x10:7.026_105 reference_value: -4.515 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.026 benzene ... dimethylcarbonate 1.10 curve: 7.026 curve_name: benzene ... dimethylcarbonate curve_x: 1.10 shortname: 7.026_benzene--dimethylcarbonate_1.10 geometry: NCIA_HB375x10:7.026_110 reference_value: -4.195 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.026 benzene ... dimethylcarbonate 1.25 curve: 7.026 curve_name: benzene ... dimethylcarbonate curve_x: 1.25 shortname: 7.026_benzene--dimethylcarbonate_1.25 geometry: NCIA_HB375x10:7.026_125 reference_value: -3.025 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.026 benzene ... dimethylcarbonate 1.50 curve: 7.026 curve_name: benzene ... dimethylcarbonate curve_x: 1.50 shortname: 7.026_benzene--dimethylcarbonate_1.50 geometry: NCIA_HB375x10:7.026_150 reference_value: -1.589 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.026 benzene ... dimethylcarbonate 2.00 curve: 7.026 curve_name: benzene ... dimethylcarbonate curve_x: 2.00 shortname: 7.026_benzene--dimethylcarbonate_2.00 geometry: NCIA_HB375x10:7.026_200 reference_value: -0.501 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.027 benzene ... dimethyldiazene 0.80 curve: 7.027 curve_name: benzene ... dimethyldiazene curve_x: 0.80 shortname: 7.027_benzene--dimethyldiazene_0.80 geometry: NCIA_HB375x10:7.027_080 reference_value: 0.719 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.027 benzene ... dimethyldiazene 0.85 curve: 7.027 curve_name: benzene ... dimethyldiazene curve_x: 0.85 shortname: 7.027_benzene--dimethyldiazene_0.85 geometry: NCIA_HB375x10:7.027_085 reference_value: -1.371 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.027 benzene ... dimethyldiazene 0.90 curve: 7.027 curve_name: benzene ... dimethyldiazene curve_x: 0.90 shortname: 7.027_benzene--dimethyldiazene_0.90 geometry: NCIA_HB375x10:7.027_090 reference_value: -2.454 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.027 benzene ... dimethyldiazene 0.95 curve: 7.027 curve_name: benzene ... dimethyldiazene curve_x: 0.95 shortname: 7.027_benzene--dimethyldiazene_0.95 geometry: NCIA_HB375x10:7.027_095 reference_value: -2.918 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.027 benzene ... dimethyldiazene 1.00 curve: 7.027 curve_name: benzene ... dimethyldiazene curve_x: 1.00 shortname: 7.027_benzene--dimethyldiazene_1.00 geometry: NCIA_HB375x10:7.027_100 reference_value: -3.012 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.027 benzene ... dimethyldiazene 1.05 curve: 7.027 curve_name: benzene ... dimethyldiazene curve_x: 1.05 shortname: 7.027_benzene--dimethyldiazene_1.05 geometry: NCIA_HB375x10:7.027_105 reference_value: -2.900 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.027 benzene ... dimethyldiazene 1.10 curve: 7.027 curve_name: benzene ... dimethyldiazene curve_x: 1.10 shortname: 7.027_benzene--dimethyldiazene_1.10 geometry: NCIA_HB375x10:7.027_110 reference_value: -2.681 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.027 benzene ... dimethyldiazene 1.25 curve: 7.027 curve_name: benzene ... dimethyldiazene curve_x: 1.25 shortname: 7.027_benzene--dimethyldiazene_1.25 geometry: NCIA_HB375x10:7.027_125 reference_value: -1.885 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.027 benzene ... dimethyldiazene 1.50 curve: 7.027 curve_name: benzene ... dimethyldiazene curve_x: 1.50 shortname: 7.027_benzene--dimethyldiazene_1.50 geometry: NCIA_HB375x10:7.027_150 reference_value: -0.934 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.027 benzene ... dimethyldiazene 2.00 curve: 7.027 curve_name: benzene ... dimethyldiazene curve_x: 2.00 shortname: 7.027_benzene--dimethyldiazene_2.00 geometry: NCIA_HB375x10:7.027_200 reference_value: -0.251 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.028 benzene ... dimethylether 0.80 curve: 7.028 curve_name: benzene ... dimethylether curve_x: 0.80 shortname: 7.028_benzene--dimethylether_0.80 geometry: NCIA_HB375x10:7.028_080 reference_value: 0.510 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.028 benzene ... dimethylether 0.85 curve: 7.028 curve_name: benzene ... dimethylether curve_x: 0.85 shortname: 7.028_benzene--dimethylether_0.85 geometry: NCIA_HB375x10:7.028_085 reference_value: -1.351 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.028 benzene ... dimethylether 0.90 curve: 7.028 curve_name: benzene ... dimethylether curve_x: 0.90 shortname: 7.028_benzene--dimethylether_0.90 geometry: NCIA_HB375x10:7.028_090 reference_value: -2.316 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.028 benzene ... dimethylether 0.95 curve: 7.028 curve_name: benzene ... dimethylether curve_x: 0.95 shortname: 7.028_benzene--dimethylether_0.95 geometry: NCIA_HB375x10:7.028_095 reference_value: -2.726 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.028 benzene ... dimethylether 1.00 curve: 7.028 curve_name: benzene ... dimethylether curve_x: 1.00 shortname: 7.028_benzene--dimethylether_1.00 geometry: NCIA_HB375x10:7.028_100 reference_value: -2.804 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.028 benzene ... dimethylether 1.05 curve: 7.028 curve_name: benzene ... dimethylether curve_x: 1.05 shortname: 7.028_benzene--dimethylether_1.05 geometry: NCIA_HB375x10:7.028_105 reference_value: -2.694 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.028 benzene ... dimethylether 1.10 curve: 7.028 curve_name: benzene ... dimethylether curve_x: 1.10 shortname: 7.028_benzene--dimethylether_1.10 geometry: NCIA_HB375x10:7.028_110 reference_value: -2.487 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.028 benzene ... dimethylether 1.25 curve: 7.028 curve_name: benzene ... dimethylether curve_x: 1.25 shortname: 7.028_benzene--dimethylether_1.25 geometry: NCIA_HB375x10:7.028_125 reference_value: -1.738 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.028 benzene ... dimethylether 1.50 curve: 7.028 curve_name: benzene ... dimethylether curve_x: 1.50 shortname: 7.028_benzene--dimethylether_1.50 geometry: NCIA_HB375x10:7.028_150 reference_value: -0.852 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.028 benzene ... dimethylether 2.00 curve: 7.028 curve_name: benzene ... dimethylether curve_x: 2.00 shortname: 7.028_benzene--dimethylether_2.00 geometry: NCIA_HB375x10:7.028_200 reference_value: -0.233 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.029 benzene ... dimethylperoxide 0.80 curve: 7.029 curve_name: benzene ... dimethylperoxide curve_x: 0.80 shortname: 7.029_benzene--dimethylperoxide_0.80 geometry: NCIA_HB375x10:7.029_080 reference_value: 0.566 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.029 benzene ... dimethylperoxide 0.85 curve: 7.029 curve_name: benzene ... dimethylperoxide curve_x: 0.85 shortname: 7.029_benzene--dimethylperoxide_0.85 geometry: NCIA_HB375x10:7.029_085 reference_value: -1.424 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.029 benzene ... dimethylperoxide 0.90 curve: 7.029 curve_name: benzene ... dimethylperoxide curve_x: 0.90 shortname: 7.029_benzene--dimethylperoxide_0.90 geometry: NCIA_HB375x10:7.029_090 reference_value: -2.464 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.029 benzene ... dimethylperoxide 0.95 curve: 7.029 curve_name: benzene ... dimethylperoxide curve_x: 0.95 shortname: 7.029_benzene--dimethylperoxide_0.95 geometry: NCIA_HB375x10:7.029_095 reference_value: -2.914 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.029 benzene ... dimethylperoxide 1.00 curve: 7.029 curve_name: benzene ... dimethylperoxide curve_x: 1.00 shortname: 7.029_benzene--dimethylperoxide_1.00 geometry: NCIA_HB375x10:7.029_100 reference_value: -3.011 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.029 benzene ... dimethylperoxide 1.05 curve: 7.029 curve_name: benzene ... dimethylperoxide curve_x: 1.05 shortname: 7.029_benzene--dimethylperoxide_1.05 geometry: NCIA_HB375x10:7.029_105 reference_value: -2.906 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.029 benzene ... dimethylperoxide 1.10 curve: 7.029 curve_name: benzene ... dimethylperoxide curve_x: 1.10 shortname: 7.029_benzene--dimethylperoxide_1.10 geometry: NCIA_HB375x10:7.029_110 reference_value: -2.695 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.029 benzene ... dimethylperoxide 1.25 curve: 7.029 curve_name: benzene ... dimethylperoxide curve_x: 1.25 shortname: 7.029_benzene--dimethylperoxide_1.25 geometry: NCIA_HB375x10:7.029_125 reference_value: -1.914 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.029 benzene ... dimethylperoxide 1.50 curve: 7.029 curve_name: benzene ... dimethylperoxide curve_x: 1.50 shortname: 7.029_benzene--dimethylperoxide_1.50 geometry: NCIA_HB375x10:7.029_150 reference_value: -0.970 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.029 benzene ... dimethylperoxide 2.00 curve: 7.029 curve_name: benzene ... dimethylperoxide curve_x: 2.00 shortname: 7.029_benzene--dimethylperoxide_2.00 geometry: NCIA_HB375x10:7.029_200 reference_value: -0.287 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.030 benzene ... furan 0.80 curve: 7.030 curve_name: benzene ... furan curve_x: 0.80 shortname: 7.030_benzene--furan_0.80 geometry: NCIA_HB375x10:7.030_080 reference_value: 3.936 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.030 benzene ... furan 0.85 curve: 7.030 curve_name: benzene ... furan curve_x: 0.85 shortname: 7.030_benzene--furan_0.85 geometry: NCIA_HB375x10:7.030_085 reference_value: 0.393 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.030 benzene ... furan 0.90 curve: 7.030 curve_name: benzene ... furan curve_x: 0.90 shortname: 7.030_benzene--furan_0.90 geometry: NCIA_HB375x10:7.030_090 reference_value: -1.377 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.030 benzene ... furan 0.95 curve: 7.030 curve_name: benzene ... furan curve_x: 0.95 shortname: 7.030_benzene--furan_0.95 geometry: NCIA_HB375x10:7.030_095 reference_value: -2.120 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.030 benzene ... furan 1.00 curve: 7.030 curve_name: benzene ... furan curve_x: 1.00 shortname: 7.030_benzene--furan_1.00 geometry: NCIA_HB375x10:7.030_100 reference_value: -2.293 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.030 benzene ... furan 1.05 curve: 7.030 curve_name: benzene ... furan curve_x: 1.05 shortname: 7.030_benzene--furan_1.05 geometry: NCIA_HB375x10:7.030_105 reference_value: -2.175 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.030 benzene ... furan 1.10 curve: 7.030 curve_name: benzene ... furan curve_x: 1.10 shortname: 7.030_benzene--furan_1.10 geometry: NCIA_HB375x10:7.030_110 reference_value: -1.926 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.030 benzene ... furan 1.25 curve: 7.030 curve_name: benzene ... furan curve_x: 1.25 shortname: 7.030_benzene--furan_1.25 geometry: NCIA_HB375x10:7.030_125 reference_value: -1.104 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.030 benzene ... furan 1.50 curve: 7.030 curve_name: benzene ... furan curve_x: 1.50 shortname: 7.030_benzene--furan_1.50 geometry: NCIA_HB375x10:7.030_150 reference_value: -0.349 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.030 benzene ... furan 2.00 curve: 7.030 curve_name: benzene ... furan curve_x: 2.00 shortname: 7.030_benzene--furan_2.00 geometry: NCIA_HB375x10:7.030_200 reference_value: -0.025 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.031 benzene ... methanol 0.80 curve: 7.031 curve_name: benzene ... methanol curve_x: 0.80 shortname: 7.031_benzene--methanol_0.80 geometry: NCIA_HB375x10:7.031_080 reference_value: -0.049 group: noHB tags: "s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.031 benzene ... methanol 0.85 curve: 7.031 curve_name: benzene ... methanol curve_x: 0.85 shortname: 7.031_benzene--methanol_0.85 geometry: NCIA_HB375x10:7.031_085 reference_value: -2.238 group: noHB tags: "s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.031 benzene ... methanol 0.90 curve: 7.031 curve_name: benzene ... methanol curve_x: 0.90 shortname: 7.031_benzene--methanol_0.90 geometry: NCIA_HB375x10:7.031_090 reference_value: -3.425 group: noHB tags: "s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.031 benzene ... methanol 0.95 curve: 7.031 curve_name: benzene ... methanol curve_x: 0.95 shortname: 7.031_benzene--methanol_0.95 geometry: NCIA_HB375x10:7.031_095 reference_value: -3.962 group: noHB tags: "s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.031 benzene ... methanol 1.00 curve: 7.031 curve_name: benzene ... methanol curve_x: 1.00 shortname: 7.031_benzene--methanol_1.00 geometry: NCIA_HB375x10:7.031_100 reference_value: -4.095 group: noHB tags: "s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.031 benzene ... methanol 1.05 curve: 7.031 curve_name: benzene ... methanol curve_x: 1.05 shortname: 7.031_benzene--methanol_1.05 geometry: NCIA_HB375x10:7.031_105 reference_value: -3.985 group: noHB tags: "s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.031 benzene ... methanol 1.10 curve: 7.031 curve_name: benzene ... methanol curve_x: 1.10 shortname: 7.031_benzene--methanol_1.10 geometry: NCIA_HB375x10:7.031_110 reference_value: -3.742 group: noHB tags: "s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.031 benzene ... methanol 1.25 curve: 7.031 curve_name: benzene ... methanol curve_x: 1.25 shortname: 7.031_benzene--methanol_1.25 geometry: NCIA_HB375x10:7.031_125 reference_value: -2.784 group: noHB tags: "s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.031 benzene ... methanol 1.50 curve: 7.031 curve_name: benzene ... methanol curve_x: 1.50 shortname: 7.031_benzene--methanol_1.50 geometry: NCIA_HB375x10:7.031_150 reference_value: -1.536 group: noHB tags: "s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.031 benzene ... methanol 2.00 curve: 7.031 curve_name: benzene ... methanol curve_x: 2.00 shortname: 7.031_benzene--methanol_2.00 geometry: NCIA_HB375x10:7.031_200 reference_value: -0.527 group: noHB tags: "s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.032 benzene ... methylacetate 0.80 curve: 7.032 curve_name: benzene ... methylacetate curve_x: 0.80 shortname: 7.032_benzene--methylacetate_0.80 geometry: NCIA_HB375x10:7.032_080 reference_value: 0.764 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.032 benzene ... methylacetate 0.85 curve: 7.032 curve_name: benzene ... methylacetate curve_x: 0.85 shortname: 7.032_benzene--methylacetate_0.85 geometry: NCIA_HB375x10:7.032_085 reference_value: -1.881 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.032 benzene ... methylacetate 0.90 curve: 7.032 curve_name: benzene ... methylacetate curve_x: 0.90 shortname: 7.032_benzene--methylacetate_0.90 geometry: NCIA_HB375x10:7.032_090 reference_value: -3.259 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.032 benzene ... methylacetate 0.95 curve: 7.032 curve_name: benzene ... methylacetate curve_x: 0.95 shortname: 7.032_benzene--methylacetate_0.95 geometry: NCIA_HB375x10:7.032_095 reference_value: -3.848 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.032 benzene ... methylacetate 1.00 curve: 7.032 curve_name: benzene ... methylacetate curve_x: 1.00 shortname: 7.032_benzene--methylacetate_1.00 geometry: NCIA_HB375x10:7.032_100 reference_value: -3.967 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.032 benzene ... methylacetate 1.05 curve: 7.032 curve_name: benzene ... methylacetate curve_x: 1.05 shortname: 7.032_benzene--methylacetate_1.05 geometry: NCIA_HB375x10:7.032_105 reference_value: -3.819 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.032 benzene ... methylacetate 1.10 curve: 7.032 curve_name: benzene ... methylacetate curve_x: 1.10 shortname: 7.032_benzene--methylacetate_1.10 geometry: NCIA_HB375x10:7.032_110 reference_value: -3.533 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.032 benzene ... methylacetate 1.25 curve: 7.032 curve_name: benzene ... methylacetate curve_x: 1.25 shortname: 7.032_benzene--methylacetate_1.25 geometry: NCIA_HB375x10:7.032_125 reference_value: -2.492 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.032 benzene ... methylacetate 1.50 curve: 7.032 curve_name: benzene ... methylacetate curve_x: 1.50 shortname: 7.032_benzene--methylacetate_1.50 geometry: NCIA_HB375x10:7.032_150 reference_value: -1.246 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.032 benzene ... methylacetate 2.00 curve: 7.032 curve_name: benzene ... methylacetate curve_x: 2.00 shortname: 7.032_benzene--methylacetate_2.00 geometry: NCIA_HB375x10:7.032_200 reference_value: -0.350 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.033 benzene ... methylamine 0.80 curve: 7.033 curve_name: benzene ... methylamine curve_x: 0.80 shortname: 7.033_benzene--methylamine_0.80 geometry: NCIA_HB375x10:7.033_080 reference_value: 0.393 group: noHB tags: "s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.033 benzene ... methylamine 0.85 curve: 7.033 curve_name: benzene ... methylamine curve_x: 0.85 shortname: 7.033_benzene--methylamine_0.85 geometry: NCIA_HB375x10:7.033_085 reference_value: -1.107 group: noHB tags: "s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.033 benzene ... methylamine 0.90 curve: 7.033 curve_name: benzene ... methylamine curve_x: 0.90 shortname: 7.033_benzene--methylamine_0.90 geometry: NCIA_HB375x10:7.033_090 reference_value: -1.917 group: noHB tags: "s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.033 benzene ... methylamine 0.95 curve: 7.033 curve_name: benzene ... methylamine curve_x: 0.95 shortname: 7.033_benzene--methylamine_0.95 geometry: NCIA_HB375x10:7.033_095 reference_value: -2.288 group: noHB tags: "s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.033 benzene ... methylamine 1.00 curve: 7.033 curve_name: benzene ... methylamine curve_x: 1.00 shortname: 7.033_benzene--methylamine_1.00 geometry: NCIA_HB375x10:7.033_100 reference_value: -2.388 group: noHB tags: "s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.033 benzene ... methylamine 1.05 curve: 7.033 curve_name: benzene ... methylamine curve_x: 1.05 shortname: 7.033_benzene--methylamine_1.05 geometry: NCIA_HB375x10:7.033_105 reference_value: -2.329 group: noHB tags: "s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.033 benzene ... methylamine 1.10 curve: 7.033 curve_name: benzene ... methylamine curve_x: 1.10 shortname: 7.033_benzene--methylamine_1.10 geometry: NCIA_HB375x10:7.033_110 reference_value: -2.183 group: noHB tags: "s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.033 benzene ... methylamine 1.25 curve: 7.033 curve_name: benzene ... methylamine curve_x: 1.25 shortname: 7.033_benzene--methylamine_1.25 geometry: NCIA_HB375x10:7.033_125 reference_value: -1.594 group: noHB tags: "s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.033 benzene ... methylamine 1.50 curve: 7.033 curve_name: benzene ... methylamine curve_x: 1.50 shortname: 7.033_benzene--methylamine_1.50 geometry: NCIA_HB375x10:7.033_150 reference_value: -0.836 group: noHB tags: "s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.033 benzene ... methylamine 2.00 curve: 7.033 curve_name: benzene ... methylamine curve_x: 2.00 shortname: 7.033_benzene--methylamine_2.00 geometry: NCIA_HB375x10:7.033_200 reference_value: -0.256 group: noHB tags: "s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.034 benzene ... methylazide 0.80 curve: 7.034 curve_name: benzene ... methylazide curve_x: 0.80 shortname: 7.034_benzene--methylazide_0.80 geometry: NCIA_HB375x10:7.034_080 reference_value: 0.579 group: noHB tags: "cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.034 benzene ... methylazide 0.85 curve: 7.034 curve_name: benzene ... methylazide curve_x: 0.85 shortname: 7.034_benzene--methylazide_0.85 geometry: NCIA_HB375x10:7.034_085 reference_value: -2.246 group: noHB tags: "cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.034 benzene ... methylazide 0.90 curve: 7.034 curve_name: benzene ... methylazide curve_x: 0.90 shortname: 7.034_benzene--methylazide_0.90 geometry: NCIA_HB375x10:7.034_090 reference_value: -3.656 group: noHB tags: "cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.034 benzene ... methylazide 0.95 curve: 7.034 curve_name: benzene ... methylazide curve_x: 0.95 shortname: 7.034_benzene--methylazide_0.95 geometry: NCIA_HB375x10:7.034_095 reference_value: -4.216 group: noHB tags: "cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.034 benzene ... methylazide 1.00 curve: 7.034 curve_name: benzene ... methylazide curve_x: 1.00 shortname: 7.034_benzene--methylazide_1.00 geometry: NCIA_HB375x10:7.034_100 reference_value: -4.284 group: noHB tags: "cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.034 benzene ... methylazide 1.05 curve: 7.034 curve_name: benzene ... methylazide curve_x: 1.05 shortname: 7.034_benzene--methylazide_1.05 geometry: NCIA_HB375x10:7.034_105 reference_value: -4.086 group: noHB tags: "cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.034 benzene ... methylazide 1.10 curve: 7.034 curve_name: benzene ... methylazide curve_x: 1.10 shortname: 7.034_benzene--methylazide_1.10 geometry: NCIA_HB375x10:7.034_110 reference_value: -3.758 group: noHB tags: "cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.034 benzene ... methylazide 1.25 curve: 7.034 curve_name: benzene ... methylazide curve_x: 1.25 shortname: 7.034_benzene--methylazide_1.25 geometry: NCIA_HB375x10:7.034_125 reference_value: -2.638 group: noHB tags: "cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.034 benzene ... methylazide 1.50 curve: 7.034 curve_name: benzene ... methylazide curve_x: 1.50 shortname: 7.034_benzene--methylazide_1.50 geometry: NCIA_HB375x10:7.034_150 reference_value: -1.346 group: noHB tags: "cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.034 benzene ... methylazide 2.00 curve: 7.034 curve_name: benzene ... methylazide curve_x: 2.00 shortname: 7.034_benzene--methylazide_2.00 geometry: NCIA_HB375x10:7.034_200 reference_value: -0.409 group: noHB tags: "cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.035 benzene ... methylcyanate 0.80 curve: 7.035 curve_name: benzene ... methylcyanate curve_x: 0.80 shortname: 7.035_benzene--methylcyanate_0.80 geometry: NCIA_HB375x10:7.035_080 reference_value: -0.487 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.035 benzene ... methylcyanate 0.85 curve: 7.035 curve_name: benzene ... methylcyanate curve_x: 0.85 shortname: 7.035_benzene--methylcyanate_0.85 geometry: NCIA_HB375x10:7.035_085 reference_value: -3.128 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.035 benzene ... methylcyanate 0.90 curve: 7.035 curve_name: benzene ... methylcyanate curve_x: 0.90 shortname: 7.035_benzene--methylcyanate_0.90 geometry: NCIA_HB375x10:7.035_090 reference_value: -4.494 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.035 benzene ... methylcyanate 0.95 curve: 7.035 curve_name: benzene ... methylcyanate curve_x: 0.95 shortname: 7.035_benzene--methylcyanate_0.95 geometry: NCIA_HB375x10:7.035_095 reference_value: -5.063 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.035 benzene ... methylcyanate 1.00 curve: 7.035 curve_name: benzene ... methylcyanate curve_x: 1.00 shortname: 7.035_benzene--methylcyanate_1.00 geometry: NCIA_HB375x10:7.035_100 reference_value: -5.153 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.035 benzene ... methylcyanate 1.05 curve: 7.035 curve_name: benzene ... methylcyanate curve_x: 1.05 shortname: 7.035_benzene--methylcyanate_1.05 geometry: NCIA_HB375x10:7.035_105 reference_value: -4.968 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.035 benzene ... methylcyanate 1.10 curve: 7.035 curve_name: benzene ... methylcyanate curve_x: 1.10 shortname: 7.035_benzene--methylcyanate_1.10 geometry: NCIA_HB375x10:7.035_110 reference_value: -4.638 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.035 benzene ... methylcyanate 1.25 curve: 7.035 curve_name: benzene ... methylcyanate curve_x: 1.25 shortname: 7.035_benzene--methylcyanate_1.25 geometry: NCIA_HB375x10:7.035_125 reference_value: -3.430 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.035 benzene ... methylcyanate 1.50 curve: 7.035 curve_name: benzene ... methylcyanate curve_x: 1.50 shortname: 7.035_benzene--methylcyanate_1.50 geometry: NCIA_HB375x10:7.035_150 reference_value: -1.896 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.035 benzene ... methylcyanate 2.00 curve: 7.035 curve_name: benzene ... methylcyanate curve_x: 2.00 shortname: 7.035_benzene--methylcyanate_2.00 geometry: NCIA_HB375x10:7.035_200 reference_value: -0.646 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.036 benzene ... methylisocyanide 0.80 curve: 7.036 curve_name: benzene ... methylisocyanide curve_x: 0.80 shortname: 7.036_benzene--methylisocyanide_0.80 geometry: NCIA_HB375x10:7.036_080 reference_value: 0.090 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.036 benzene ... methylisocyanide 0.85 curve: 7.036 curve_name: benzene ... methylisocyanide curve_x: 0.85 shortname: 7.036_benzene--methylisocyanide_0.85 geometry: NCIA_HB375x10:7.036_085 reference_value: -2.173 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.036 benzene ... methylisocyanide 0.90 curve: 7.036 curve_name: benzene ... methylisocyanide curve_x: 0.90 shortname: 7.036_benzene--methylisocyanide_0.90 geometry: NCIA_HB375x10:7.036_090 reference_value: -3.370 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.036 benzene ... methylisocyanide 0.95 curve: 7.036 curve_name: benzene ... methylisocyanide curve_x: 0.95 shortname: 7.036_benzene--methylisocyanide_0.95 geometry: NCIA_HB375x10:7.036_095 reference_value: -3.894 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.036 benzene ... methylisocyanide 1.00 curve: 7.036 curve_name: benzene ... methylisocyanide curve_x: 1.00 shortname: 7.036_benzene--methylisocyanide_1.00 geometry: NCIA_HB375x10:7.036_100 reference_value: -4.007 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.036 benzene ... methylisocyanide 1.05 curve: 7.036 curve_name: benzene ... methylisocyanide curve_x: 1.05 shortname: 7.036_benzene--methylisocyanide_1.05 geometry: NCIA_HB375x10:7.036_105 reference_value: -3.882 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.036 benzene ... methylisocyanide 1.10 curve: 7.036 curve_name: benzene ... methylisocyanide curve_x: 1.10 shortname: 7.036_benzene--methylisocyanide_1.10 geometry: NCIA_HB375x10:7.036_110 reference_value: -3.630 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.036 benzene ... methylisocyanide 1.25 curve: 7.036 curve_name: benzene ... methylisocyanide curve_x: 1.25 shortname: 7.036_benzene--methylisocyanide_1.25 geometry: NCIA_HB375x10:7.036_125 reference_value: -2.671 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.036 benzene ... methylisocyanide 1.50 curve: 7.036 curve_name: benzene ... methylisocyanide curve_x: 1.50 shortname: 7.036_benzene--methylisocyanide_1.50 geometry: NCIA_HB375x10:7.036_150 reference_value: -1.458 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.036 benzene ... methylisocyanide 2.00 curve: 7.036 curve_name: benzene ... methylisocyanide curve_x: 2.00 shortname: 7.036_benzene--methylisocyanide_2.00 geometry: NCIA_HB375x10:7.036_200 reference_value: -0.497 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.037 benzene ... nitromethane 0.80 curve: 7.037 curve_name: benzene ... nitromethane curve_x: 0.80 shortname: 7.037_benzene--nitromethane_0.80 geometry: NCIA_HB375x10:7.037_080 reference_value: -0.426 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.037 benzene ... nitromethane 0.85 curve: 7.037 curve_name: benzene ... nitromethane curve_x: 0.85 shortname: 7.037_benzene--nitromethane_0.85 geometry: NCIA_HB375x10:7.037_085 reference_value: -3.177 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.037 benzene ... nitromethane 0.90 curve: 7.037 curve_name: benzene ... nitromethane curve_x: 0.90 shortname: 7.037_benzene--nitromethane_0.90 geometry: NCIA_HB375x10:7.037_090 reference_value: -4.555 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.037 benzene ... nitromethane 0.95 curve: 7.037 curve_name: benzene ... nitromethane curve_x: 0.95 shortname: 7.037_benzene--nitromethane_0.95 geometry: NCIA_HB375x10:7.037_095 reference_value: -5.093 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.037 benzene ... nitromethane 1.00 curve: 7.037 curve_name: benzene ... nitromethane curve_x: 1.00 shortname: 7.037_benzene--nitromethane_1.00 geometry: NCIA_HB375x10:7.037_100 reference_value: -5.133 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.037 benzene ... nitromethane 1.05 curve: 7.037 curve_name: benzene ... nitromethane curve_x: 1.05 shortname: 7.037_benzene--nitromethane_1.05 geometry: NCIA_HB375x10:7.037_105 reference_value: -4.898 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.037 benzene ... nitromethane 1.10 curve: 7.037 curve_name: benzene ... nitromethane curve_x: 1.10 shortname: 7.037_benzene--nitromethane_1.10 geometry: NCIA_HB375x10:7.037_110 reference_value: -4.525 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.037 benzene ... nitromethane 1.25 curve: 7.037 curve_name: benzene ... nitromethane curve_x: 1.25 shortname: 7.037_benzene--nitromethane_1.25 geometry: NCIA_HB375x10:7.037_125 reference_value: -3.248 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.037 benzene ... nitromethane 1.50 curve: 7.037 curve_name: benzene ... nitromethane curve_x: 1.50 shortname: 7.037_benzene--nitromethane_1.50 geometry: NCIA_HB375x10:7.037_150 reference_value: -1.724 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.037 benzene ... nitromethane 2.00 curve: 7.037 curve_name: benzene ... nitromethane curve_x: 2.00 shortname: 7.037_benzene--nitromethane_2.00 geometry: NCIA_HB375x10:7.037_200 reference_value: -0.561 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.038 benzene ... nitrosomethane 0.80 curve: 7.038 curve_name: benzene ... nitrosomethane curve_x: 0.80 shortname: 7.038_benzene--nitrosomethane_0.80 geometry: NCIA_HB375x10:7.038_080 reference_value: 0.442 group: noHB tags: "cluster100,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.038 benzene ... nitrosomethane 0.85 curve: 7.038 curve_name: benzene ... nitrosomethane curve_x: 0.85 shortname: 7.038_benzene--nitrosomethane_0.85 geometry: NCIA_HB375x10:7.038_085 reference_value: -1.799 group: noHB tags: "cluster100,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.038 benzene ... nitrosomethane 0.90 curve: 7.038 curve_name: benzene ... nitrosomethane curve_x: 0.90 shortname: 7.038_benzene--nitrosomethane_0.90 geometry: NCIA_HB375x10:7.038_090 reference_value: -2.970 group: noHB tags: "cluster100,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.038 benzene ... nitrosomethane 0.95 curve: 7.038 curve_name: benzene ... nitrosomethane curve_x: 0.95 shortname: 7.038_benzene--nitrosomethane_0.95 geometry: NCIA_HB375x10:7.038_095 reference_value: -3.476 group: noHB tags: "cluster100,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.038 benzene ... nitrosomethane 1.00 curve: 7.038 curve_name: benzene ... nitrosomethane curve_x: 1.00 shortname: 7.038_benzene--nitrosomethane_1.00 geometry: NCIA_HB375x10:7.038_100 reference_value: -3.582 group: noHB tags: "cluster100,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.038 benzene ... nitrosomethane 1.05 curve: 7.038 curve_name: benzene ... nitrosomethane curve_x: 1.05 shortname: 7.038_benzene--nitrosomethane_1.05 geometry: NCIA_HB375x10:7.038_105 reference_value: -3.460 group: noHB tags: "cluster100,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.038 benzene ... nitrosomethane 1.10 curve: 7.038 curve_name: benzene ... nitrosomethane curve_x: 1.10 shortname: 7.038_benzene--nitrosomethane_1.10 geometry: NCIA_HB375x10:7.038_110 reference_value: -3.217 group: noHB tags: "cluster100,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.038 benzene ... nitrosomethane 1.25 curve: 7.038 curve_name: benzene ... nitrosomethane curve_x: 1.25 shortname: 7.038_benzene--nitrosomethane_1.25 geometry: NCIA_HB375x10:7.038_125 reference_value: -2.321 group: noHB tags: "cluster100,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.038 benzene ... nitrosomethane 1.50 curve: 7.038 curve_name: benzene ... nitrosomethane curve_x: 1.50 shortname: 7.038_benzene--nitrosomethane_1.50 geometry: NCIA_HB375x10:7.038_150 reference_value: -1.221 group: noHB tags: "cluster100,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.038 benzene ... nitrosomethane 2.00 curve: 7.038 curve_name: benzene ... nitrosomethane curve_x: 2.00 shortname: 7.038_benzene--nitrosomethane_2.00 geometry: NCIA_HB375x10:7.038_200 reference_value: -0.389 group: noHB tags: "cluster100,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.039 benzene ... N-methyl-2-propanimine 0.80 curve: 7.039 curve_name: benzene ... N-methyl-2-propanimine curve_x: 0.80 shortname: 7.039_benzene--Nmethyl2propanimine_0.80 geometry: NCIA_HB375x10:7.039_080 reference_value: 0.271 group: noHB tags: "cluster100,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.039 benzene ... N-methyl-2-propanimine 0.85 curve: 7.039 curve_name: benzene ... N-methyl-2-propanimine curve_x: 0.85 shortname: 7.039_benzene--Nmethyl2propanimine_0.85 geometry: NCIA_HB375x10:7.039_085 reference_value: -2.255 group: noHB tags: "cluster100,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.039 benzene ... N-methyl-2-propanimine 0.90 curve: 7.039 curve_name: benzene ... N-methyl-2-propanimine curve_x: 0.90 shortname: 7.039_benzene--Nmethyl2propanimine_0.90 geometry: NCIA_HB375x10:7.039_090 reference_value: -3.611 group: noHB tags: "cluster100,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.039 benzene ... N-methyl-2-propanimine 0.95 curve: 7.039 curve_name: benzene ... N-methyl-2-propanimine curve_x: 0.95 shortname: 7.039_benzene--Nmethyl2propanimine_0.95 geometry: NCIA_HB375x10:7.039_095 reference_value: -4.218 group: noHB tags: "cluster100,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.039 benzene ... N-methyl-2-propanimine 1.00 curve: 7.039 curve_name: benzene ... N-methyl-2-propanimine curve_x: 1.00 shortname: 7.039_benzene--Nmethyl2propanimine_1.00 geometry: NCIA_HB375x10:7.039_100 reference_value: -4.361 group: noHB tags: "cluster100,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.039 benzene ... N-methyl-2-propanimine 1.05 curve: 7.039 curve_name: benzene ... N-methyl-2-propanimine curve_x: 1.05 shortname: 7.039_benzene--Nmethyl2propanimine_1.05 geometry: NCIA_HB375x10:7.039_105 reference_value: -4.231 group: noHB tags: "cluster100,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.039 benzene ... N-methyl-2-propanimine 1.10 curve: 7.039 curve_name: benzene ... N-methyl-2-propanimine curve_x: 1.10 shortname: 7.039_benzene--Nmethyl2propanimine_1.10 geometry: NCIA_HB375x10:7.039_110 reference_value: -3.952 group: noHB tags: "cluster100,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.039 benzene ... N-methyl-2-propanimine 1.25 curve: 7.039 curve_name: benzene ... N-methyl-2-propanimine curve_x: 1.25 shortname: 7.039_benzene--Nmethyl2propanimine_1.25 geometry: NCIA_HB375x10:7.039_125 reference_value: -2.870 group: noHB tags: "cluster100,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.039 benzene ... N-methyl-2-propanimine 1.50 curve: 7.039 curve_name: benzene ... N-methyl-2-propanimine curve_x: 1.50 shortname: 7.039_benzene--Nmethyl2propanimine_1.50 geometry: NCIA_HB375x10:7.039_150 reference_value: -1.491 group: noHB tags: "cluster100,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.039 benzene ... N-methyl-2-propanimine 2.00 curve: 7.039 curve_name: benzene ... N-methyl-2-propanimine curve_x: 2.00 shortname: 7.039_benzene--Nmethyl2propanimine_2.00 geometry: NCIA_HB375x10:7.039_200 reference_value: -0.444 group: noHB tags: "cluster100,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.040 benzene ... N-methylacetamide 0.80 curve: 7.040 curve_name: benzene ... N-methylacetamide curve_x: 0.80 shortname: 7.040_benzene--Nmethylacetamide_0.80 geometry: NCIA_HB375x10:7.040_080 reference_value: -0.298 group: noHB tags: "s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.040 benzene ... N-methylacetamide 0.85 curve: 7.040 curve_name: benzene ... N-methylacetamide curve_x: 0.85 shortname: 7.040_benzene--Nmethylacetamide_0.85 geometry: NCIA_HB375x10:7.040_085 reference_value: -2.973 group: noHB tags: "s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.040 benzene ... N-methylacetamide 0.90 curve: 7.040 curve_name: benzene ... N-methylacetamide curve_x: 0.90 shortname: 7.040_benzene--Nmethylacetamide_0.90 geometry: NCIA_HB375x10:7.040_090 reference_value: -4.412 group: noHB tags: "s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.040 benzene ... N-methylacetamide 0.95 curve: 7.040 curve_name: benzene ... N-methylacetamide curve_x: 0.95 shortname: 7.040_benzene--Nmethylacetamide_0.95 geometry: NCIA_HB375x10:7.040_095 reference_value: -5.057 group: noHB tags: "s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.040 benzene ... N-methylacetamide 1.00 curve: 7.040 curve_name: benzene ... N-methylacetamide curve_x: 1.00 shortname: 7.040_benzene--Nmethylacetamide_1.00 geometry: NCIA_HB375x10:7.040_100 reference_value: -5.206 group: noHB tags: "s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.040 benzene ... N-methylacetamide 1.05 curve: 7.040 curve_name: benzene ... N-methylacetamide curve_x: 1.05 shortname: 7.040_benzene--Nmethylacetamide_1.05 geometry: NCIA_HB375x10:7.040_105 reference_value: -5.059 group: noHB tags: "s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.040 benzene ... N-methylacetamide 1.10 curve: 7.040 curve_name: benzene ... N-methylacetamide curve_x: 1.10 shortname: 7.040_benzene--Nmethylacetamide_1.10 geometry: NCIA_HB375x10:7.040_110 reference_value: -4.749 group: noHB tags: "s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.040 benzene ... N-methylacetamide 1.25 curve: 7.040 curve_name: benzene ... N-methylacetamide curve_x: 1.25 shortname: 7.040_benzene--Nmethylacetamide_1.25 geometry: NCIA_HB375x10:7.040_125 reference_value: -3.541 group: noHB tags: "s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.040 benzene ... N-methylacetamide 1.50 curve: 7.040 curve_name: benzene ... N-methylacetamide curve_x: 1.50 shortname: 7.040_benzene--Nmethylacetamide_1.50 geometry: NCIA_HB375x10:7.040_150 reference_value: -1.967 group: noHB tags: "s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.040 benzene ... N-methylacetamide 2.00 curve: 7.040 curve_name: benzene ... N-methylacetamide curve_x: 2.00 shortname: 7.040_benzene--Nmethylacetamide_2.00 geometry: NCIA_HB375x10:7.040_200 reference_value: -0.691 group: noHB tags: "s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.041 benzene ... phenol 0.80 curve: 7.041 curve_name: benzene ... phenol curve_x: 0.80 shortname: 7.041_benzene--phenol_0.80 geometry: NCIA_HB375x10:7.041_080 reference_value: -0.472 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.041 benzene ... phenol 0.85 curve: 7.041 curve_name: benzene ... phenol curve_x: 0.85 shortname: 7.041_benzene--phenol_0.85 geometry: NCIA_HB375x10:7.041_085 reference_value: -3.067 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.041 benzene ... phenol 0.90 curve: 7.041 curve_name: benzene ... phenol curve_x: 0.90 shortname: 7.041_benzene--phenol_0.90 geometry: NCIA_HB375x10:7.041_090 reference_value: -4.508 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.041 benzene ... phenol 0.95 curve: 7.041 curve_name: benzene ... phenol curve_x: 0.95 shortname: 7.041_benzene--phenol_0.95 geometry: NCIA_HB375x10:7.041_095 reference_value: -5.188 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.041 benzene ... phenol 1.00 curve: 7.041 curve_name: benzene ... phenol curve_x: 1.00 shortname: 7.041_benzene--phenol_1.00 geometry: NCIA_HB375x10:7.041_100 reference_value: -5.379 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.041 benzene ... phenol 1.05 curve: 7.041 curve_name: benzene ... phenol curve_x: 1.05 shortname: 7.041_benzene--phenol_1.05 geometry: NCIA_HB375x10:7.041_105 reference_value: -5.269 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.041 benzene ... phenol 1.10 curve: 7.041 curve_name: benzene ... phenol curve_x: 1.10 shortname: 7.041_benzene--phenol_1.10 geometry: NCIA_HB375x10:7.041_110 reference_value: -4.985 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.041 benzene ... phenol 1.25 curve: 7.041 curve_name: benzene ... phenol curve_x: 1.25 shortname: 7.041_benzene--phenol_1.25 geometry: NCIA_HB375x10:7.041_125 reference_value: -3.798 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.041 benzene ... phenol 1.50 curve: 7.041 curve_name: benzene ... phenol curve_x: 1.50 shortname: 7.041_benzene--phenol_1.50 geometry: NCIA_HB375x10:7.041_150 reference_value: -2.159 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.041 benzene ... phenol 2.00 curve: 7.041 curve_name: benzene ... phenol curve_x: 2.00 shortname: 7.041_benzene--phenol_2.00 geometry: NCIA_HB375x10:7.041_200 reference_value: -0.765 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.042 benzene ... pyridine 0.80 curve: 7.042 curve_name: benzene ... pyridine curve_x: 0.80 shortname: 7.042_benzene--pyridine_0.80 geometry: NCIA_HB375x10:7.042_080 reference_value: 4.720 group: noHB tags: "s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.042 benzene ... pyridine 0.85 curve: 7.042 curve_name: benzene ... pyridine curve_x: 0.85 shortname: 7.042_benzene--pyridine_0.85 geometry: NCIA_HB375x10:7.042_085 reference_value: 0.197 group: noHB tags: "s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.042 benzene ... pyridine 0.90 curve: 7.042 curve_name: benzene ... pyridine curve_x: 0.90 shortname: 7.042_benzene--pyridine_0.90 geometry: NCIA_HB375x10:7.042_090 reference_value: -2.115 group: noHB tags: "s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.042 benzene ... pyridine 0.95 curve: 7.042 curve_name: benzene ... pyridine curve_x: 0.95 shortname: 7.042_benzene--pyridine_0.95 geometry: NCIA_HB375x10:7.042_095 reference_value: -3.124 group: noHB tags: "s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.042 benzene ... pyridine 1.00 curve: 7.042 curve_name: benzene ... pyridine curve_x: 1.00 shortname: 7.042_benzene--pyridine_1.00 geometry: NCIA_HB375x10:7.042_100 reference_value: -3.396 group: noHB tags: "s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.042 benzene ... pyridine 1.05 curve: 7.042 curve_name: benzene ... pyridine curve_x: 1.05 shortname: 7.042_benzene--pyridine_1.05 geometry: NCIA_HB375x10:7.042_105 reference_value: -3.279 group: noHB tags: "s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.042 benzene ... pyridine 1.10 curve: 7.042 curve_name: benzene ... pyridine curve_x: 1.10 shortname: 7.042_benzene--pyridine_1.10 geometry: NCIA_HB375x10:7.042_110 reference_value: -2.978 group: noHB tags: "s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.042 benzene ... pyridine 1.25 curve: 7.042 curve_name: benzene ... pyridine curve_x: 1.25 shortname: 7.042_benzene--pyridine_1.25 geometry: NCIA_HB375x10:7.042_125 reference_value: -1.894 group: noHB tags: "s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.042 benzene ... pyridine 1.50 curve: 7.042 curve_name: benzene ... pyridine curve_x: 1.50 shortname: 7.042_benzene--pyridine_1.50 geometry: NCIA_HB375x10:7.042_150 reference_value: -0.782 group: noHB tags: "s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.042 benzene ... pyridine 2.00 curve: 7.042 curve_name: benzene ... pyridine curve_x: 2.00 shortname: 7.042_benzene--pyridine_2.00 geometry: NCIA_HB375x10:7.042_200 reference_value: -0.175 group: noHB tags: "s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.043 benzene ... trimethylamine 0.80 curve: 7.043 curve_name: benzene ... trimethylamine curve_x: 0.80 shortname: 7.043_benzene--trimethylamine_0.80 geometry: NCIA_HB375x10:7.043_080 reference_value: 0.010 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.043 benzene ... trimethylamine 0.85 curve: 7.043 curve_name: benzene ... trimethylamine curve_x: 0.85 shortname: 7.043_benzene--trimethylamine_0.85 geometry: NCIA_HB375x10:7.043_085 reference_value: -1.632 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.043 benzene ... trimethylamine 0.90 curve: 7.043 curve_name: benzene ... trimethylamine curve_x: 0.90 shortname: 7.043_benzene--trimethylamine_0.90 geometry: NCIA_HB375x10:7.043_090 reference_value: -2.529 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.043 benzene ... trimethylamine 0.95 curve: 7.043 curve_name: benzene ... trimethylamine curve_x: 0.95 shortname: 7.043_benzene--trimethylamine_0.95 geometry: NCIA_HB375x10:7.043_095 reference_value: -2.942 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.043 benzene ... trimethylamine 1.00 curve: 7.043 curve_name: benzene ... trimethylamine curve_x: 1.00 shortname: 7.043_benzene--trimethylamine_1.00 geometry: NCIA_HB375x10:7.043_100 reference_value: -3.049 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.043 benzene ... trimethylamine 1.05 curve: 7.043 curve_name: benzene ... trimethylamine curve_x: 1.05 shortname: 7.043_benzene--trimethylamine_1.05 geometry: NCIA_HB375x10:7.043_105 reference_value: -2.972 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.043 benzene ... trimethylamine 1.10 curve: 7.043 curve_name: benzene ... trimethylamine curve_x: 1.10 shortname: 7.043_benzene--trimethylamine_1.10 geometry: NCIA_HB375x10:7.043_110 reference_value: -2.792 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.043 benzene ... trimethylamine 1.25 curve: 7.043 curve_name: benzene ... trimethylamine curve_x: 1.25 shortname: 7.043_benzene--trimethylamine_1.25 geometry: NCIA_HB375x10:7.043_125 reference_value: -2.061 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.043 benzene ... trimethylamine 1.50 curve: 7.043 curve_name: benzene ... trimethylamine curve_x: 1.50 shortname: 7.043_benzene--trimethylamine_1.50 geometry: NCIA_HB375x10:7.043_150 reference_value: -1.087 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.043 benzene ... trimethylamine 2.00 curve: 7.043 curve_name: benzene ... trimethylamine curve_x: 2.00 shortname: 7.043_benzene--trimethylamine_2.00 geometry: NCIA_HB375x10:7.043_200 reference_value: -0.319 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.044 benzene ... water 0.80 curve: 7.044 curve_name: benzene ... water curve_x: 0.80 shortname: 7.044_benzene--water_0.80 geometry: NCIA_HB375x10:7.044_080 reference_value: -0.103 group: noHB tags: "s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.044 benzene ... water 0.85 curve: 7.044 curve_name: benzene ... water curve_x: 0.85 shortname: 7.044_benzene--water_0.85 geometry: NCIA_HB375x10:7.044_085 reference_value: -1.787 group: noHB tags: "s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.044 benzene ... water 0.90 curve: 7.044 curve_name: benzene ... water curve_x: 0.90 shortname: 7.044_benzene--water_0.90 geometry: NCIA_HB375x10:7.044_090 reference_value: -2.704 group: noHB tags: "s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.044 benzene ... water 0.95 curve: 7.044 curve_name: benzene ... water curve_x: 0.95 shortname: 7.044_benzene--water_0.95 geometry: NCIA_HB375x10:7.044_095 reference_value: -3.122 group: noHB tags: "s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.044 benzene ... water 1.00 curve: 7.044 curve_name: benzene ... water curve_x: 1.00 shortname: 7.044_benzene--water_1.00 geometry: NCIA_HB375x10:7.044_100 reference_value: -3.228 group: noHB tags: "s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.044 benzene ... water 1.05 curve: 7.044 curve_name: benzene ... water curve_x: 1.05 shortname: 7.044_benzene--water_1.05 geometry: NCIA_HB375x10:7.044_105 reference_value: -3.147 group: noHB tags: "s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.044 benzene ... water 1.10 curve: 7.044 curve_name: benzene ... water curve_x: 1.10 shortname: 7.044_benzene--water_1.10 geometry: NCIA_HB375x10:7.044_110 reference_value: -2.963 group: noHB tags: "s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.044 benzene ... water 1.25 curve: 7.044 curve_name: benzene ... water curve_x: 1.25 shortname: 7.044_benzene--water_1.25 geometry: NCIA_HB375x10:7.044_125 reference_value: -2.227 group: noHB tags: "s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.044 benzene ... water 1.50 curve: 7.044 curve_name: benzene ... water curve_x: 1.50 shortname: 7.044_benzene--water_1.50 geometry: NCIA_HB375x10:7.044_150 reference_value: -1.262 group: noHB tags: "s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.044 benzene ... water 2.00 curve: 7.044 curve_name: benzene ... water curve_x: 2.00 shortname: 7.044_benzene--water_2.00 geometry: NCIA_HB375x10:7.044_200 reference_value: -0.461 group: noHB tags: "s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.045 dimethylamine ... furan 0.80 curve: 7.045 curve_name: dimethylamine ... furan curve_x: 0.80 shortname: 7.045_dimethylamine--furan_0.80 geometry: NCIA_HB375x10:7.045_080 reference_value: 0.450 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.045 dimethylamine ... furan 0.85 curve: 7.045 curve_name: dimethylamine ... furan curve_x: 0.85 shortname: 7.045_dimethylamine--furan_0.85 geometry: NCIA_HB375x10:7.045_085 reference_value: -1.740 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.045 dimethylamine ... furan 0.90 curve: 7.045 curve_name: dimethylamine ... furan curve_x: 0.90 shortname: 7.045_dimethylamine--furan_0.90 geometry: NCIA_HB375x10:7.045_090 reference_value: -2.865 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.045 dimethylamine ... furan 0.95 curve: 7.045 curve_name: dimethylamine ... furan curve_x: 0.95 shortname: 7.045_dimethylamine--furan_0.95 geometry: NCIA_HB375x10:7.045_095 reference_value: -3.333 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.045 dimethylamine ... furan 1.00 curve: 7.045 curve_name: dimethylamine ... furan curve_x: 1.00 shortname: 7.045_dimethylamine--furan_1.00 geometry: NCIA_HB375x10:7.045_100 reference_value: -3.409 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.045 dimethylamine ... furan 1.05 curve: 7.045 curve_name: dimethylamine ... furan curve_x: 1.05 shortname: 7.045_dimethylamine--furan_1.05 geometry: NCIA_HB375x10:7.045_105 reference_value: -3.267 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.045 dimethylamine ... furan 1.10 curve: 7.045 curve_name: dimethylamine ... furan curve_x: 1.10 shortname: 7.045_dimethylamine--furan_1.10 geometry: NCIA_HB375x10:7.045_110 reference_value: -3.012 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.045 dimethylamine ... furan 1.25 curve: 7.045 curve_name: dimethylamine ... furan curve_x: 1.25 shortname: 7.045_dimethylamine--furan_1.25 geometry: NCIA_HB375x10:7.045_125 reference_value: -2.112 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.045 dimethylamine ... furan 1.50 curve: 7.045 curve_name: dimethylamine ... furan curve_x: 1.50 shortname: 7.045_dimethylamine--furan_1.50 geometry: NCIA_HB375x10:7.045_150 reference_value: -1.058 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.045 dimethylamine ... furan 2.00 curve: 7.045 curve_name: dimethylamine ... furan curve_x: 2.00 shortname: 7.045_dimethylamine--furan_2.00 geometry: NCIA_HB375x10:7.045_200 reference_value: -0.310 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.046 dimethylamine ... methylacetate 0.80 curve: 7.046 curve_name: dimethylamine ... methylacetate curve_x: 0.80 shortname: 7.046_dimethylamine--methylacetate_0.80 geometry: NCIA_HB375x10:7.046_080 reference_value: -1.124 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.046 dimethylamine ... methylacetate 0.85 curve: 7.046 curve_name: dimethylamine ... methylacetate curve_x: 0.85 shortname: 7.046_dimethylamine--methylacetate_0.85 geometry: NCIA_HB375x10:7.046_085 reference_value: -3.020 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.046 dimethylamine ... methylacetate 0.90 curve: 7.046 curve_name: dimethylamine ... methylacetate curve_x: 0.90 shortname: 7.046_dimethylamine--methylacetate_0.90 geometry: NCIA_HB375x10:7.046_090 reference_value: -4.029 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.046 dimethylamine ... methylacetate 0.95 curve: 7.046 curve_name: dimethylamine ... methylacetate curve_x: 0.95 shortname: 7.046_dimethylamine--methylacetate_0.95 geometry: NCIA_HB375x10:7.046_095 reference_value: -4.456 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.046 dimethylamine ... methylacetate 1.00 curve: 7.046 curve_name: dimethylamine ... methylacetate curve_x: 1.00 shortname: 7.046_dimethylamine--methylacetate_1.00 geometry: NCIA_HB375x10:7.046_100 reference_value: -4.513 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.046 dimethylamine ... methylacetate 1.05 curve: 7.046 curve_name: dimethylamine ... methylacetate curve_x: 1.05 shortname: 7.046_dimethylamine--methylacetate_1.05 geometry: NCIA_HB375x10:7.046_105 reference_value: -4.345 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.046 dimethylamine ... methylacetate 1.10 curve: 7.046 curve_name: dimethylamine ... methylacetate curve_x: 1.10 shortname: 7.046_dimethylamine--methylacetate_1.10 geometry: NCIA_HB375x10:7.046_110 reference_value: -4.053 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.046 dimethylamine ... methylacetate 1.25 curve: 7.046 curve_name: dimethylamine ... methylacetate curve_x: 1.25 shortname: 7.046_dimethylamine--methylacetate_1.25 geometry: NCIA_HB375x10:7.046_125 reference_value: -2.964 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.046 dimethylamine ... methylacetate 1.50 curve: 7.046 curve_name: dimethylamine ... methylacetate curve_x: 1.50 shortname: 7.046_dimethylamine--methylacetate_1.50 geometry: NCIA_HB375x10:7.046_150 reference_value: -1.556 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.046 dimethylamine ... methylacetate 2.00 curve: 7.046 curve_name: dimethylamine ... methylacetate curve_x: 2.00 shortname: 7.046_dimethylamine--methylacetate_2.00 geometry: NCIA_HB375x10:7.046_200 reference_value: -0.446 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.047 dimethylamine ... methylazide 0.80 curve: 7.047 curve_name: dimethylamine ... methylazide curve_x: 0.80 shortname: 7.047_dimethylamine--methylazide_0.80 geometry: NCIA_HB375x10:7.047_080 reference_value: -0.825 group: noHB tags: "cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.047 dimethylamine ... methylazide 0.85 curve: 7.047 curve_name: dimethylamine ... methylazide curve_x: 0.85 shortname: 7.047_dimethylamine--methylazide_0.85 geometry: NCIA_HB375x10:7.047_085 reference_value: -2.829 group: noHB tags: "cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.047 dimethylamine ... methylazide 0.90 curve: 7.047 curve_name: dimethylamine ... methylazide curve_x: 0.90 shortname: 7.047_dimethylamine--methylazide_0.90 geometry: NCIA_HB375x10:7.047_090 reference_value: -3.918 group: noHB tags: "cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.047 dimethylamine ... methylazide 0.95 curve: 7.047 curve_name: dimethylamine ... methylazide curve_x: 0.95 shortname: 7.047_dimethylamine--methylazide_0.95 geometry: NCIA_HB375x10:7.047_095 reference_value: -4.407 group: noHB tags: "cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.047 dimethylamine ... methylazide 1.00 curve: 7.047 curve_name: dimethylamine ... methylazide curve_x: 1.00 shortname: 7.047_dimethylamine--methylazide_1.00 geometry: NCIA_HB375x10:7.047_100 reference_value: -4.513 group: noHB tags: "cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.047 dimethylamine ... methylazide 1.05 curve: 7.047 curve_name: dimethylamine ... methylazide curve_x: 1.05 shortname: 7.047_dimethylamine--methylazide_1.05 geometry: NCIA_HB375x10:7.047_105 reference_value: -4.384 group: noHB tags: "cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.047 dimethylamine ... methylazide 1.10 curve: 7.047 curve_name: dimethylamine ... methylazide curve_x: 1.10 shortname: 7.047_dimethylamine--methylazide_1.10 geometry: NCIA_HB375x10:7.047_110 reference_value: -4.122 group: noHB tags: "cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.047 dimethylamine ... methylazide 1.25 curve: 7.047 curve_name: dimethylamine ... methylazide curve_x: 1.25 shortname: 7.047_dimethylamine--methylazide_1.25 geometry: NCIA_HB375x10:7.047_125 reference_value: -3.091 group: noHB tags: "cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.047 dimethylamine ... methylazide 1.50 curve: 7.047 curve_name: dimethylamine ... methylazide curve_x: 1.50 shortname: 7.047_dimethylamine--methylazide_1.50 geometry: NCIA_HB375x10:7.047_150 reference_value: -1.701 group: noHB tags: "cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.047 dimethylamine ... methylazide 2.00 curve: 7.047 curve_name: dimethylamine ... methylazide curve_x: 2.00 shortname: 7.047_dimethylamine--methylazide_2.00 geometry: NCIA_HB375x10:7.047_200 reference_value: -0.551 group: noHB tags: "cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.048 ethene ... acetaldehyde 0.80 curve: 7.048 curve_name: ethene ... acetaldehyde curve_x: 0.80 shortname: 7.048_ethene--acetaldehyde_0.80 geometry: NCIA_HB375x10:7.048_080 reference_value: 0.367 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.048 ethene ... acetaldehyde 0.85 curve: 7.048 curve_name: ethene ... acetaldehyde curve_x: 0.85 shortname: 7.048_ethene--acetaldehyde_0.85 geometry: NCIA_HB375x10:7.048_085 reference_value: -0.837 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.048 ethene ... acetaldehyde 0.90 curve: 7.048 curve_name: ethene ... acetaldehyde curve_x: 0.90 shortname: 7.048_ethene--acetaldehyde_0.90 geometry: NCIA_HB375x10:7.048_090 reference_value: -1.499 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.048 ethene ... acetaldehyde 0.95 curve: 7.048 curve_name: ethene ... acetaldehyde curve_x: 0.95 shortname: 7.048_ethene--acetaldehyde_0.95 geometry: NCIA_HB375x10:7.048_095 reference_value: -1.809 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.048 ethene ... acetaldehyde 1.00 curve: 7.048 curve_name: ethene ... acetaldehyde curve_x: 1.00 shortname: 7.048_ethene--acetaldehyde_1.00 geometry: NCIA_HB375x10:7.048_100 reference_value: -1.901 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.048 ethene ... acetaldehyde 1.05 curve: 7.048 curve_name: ethene ... acetaldehyde curve_x: 1.05 shortname: 7.048_ethene--acetaldehyde_1.05 geometry: NCIA_HB375x10:7.048_105 reference_value: -1.862 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.048 ethene ... acetaldehyde 1.10 curve: 7.048 curve_name: ethene ... acetaldehyde curve_x: 1.10 shortname: 7.048_ethene--acetaldehyde_1.10 geometry: NCIA_HB375x10:7.048_110 reference_value: -1.751 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.048 ethene ... acetaldehyde 1.25 curve: 7.048 curve_name: ethene ... acetaldehyde curve_x: 1.25 shortname: 7.048_ethene--acetaldehyde_1.25 geometry: NCIA_HB375x10:7.048_125 reference_value: -1.285 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.048 ethene ... acetaldehyde 1.50 curve: 7.048 curve_name: ethene ... acetaldehyde curve_x: 1.50 shortname: 7.048_ethene--acetaldehyde_1.50 geometry: NCIA_HB375x10:7.048_150 reference_value: -0.673 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.048 ethene ... acetaldehyde 2.00 curve: 7.048 curve_name: ethene ... acetaldehyde curve_x: 2.00 shortname: 7.048_ethene--acetaldehyde_2.00 geometry: NCIA_HB375x10:7.048_200 reference_value: -0.202 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.049 ethene ... acetamide 0.80 curve: 7.049 curve_name: ethene ... acetamide curve_x: 0.80 shortname: 7.049_ethene--acetamide_0.80 geometry: NCIA_HB375x10:7.049_080 reference_value: -0.562 group: noHB tags: "s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.049 ethene ... acetamide 0.85 curve: 7.049 curve_name: ethene ... acetamide curve_x: 0.85 shortname: 7.049_ethene--acetamide_0.85 geometry: NCIA_HB375x10:7.049_085 reference_value: -2.271 group: noHB tags: "s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.049 ethene ... acetamide 0.90 curve: 7.049 curve_name: ethene ... acetamide curve_x: 0.90 shortname: 7.049_ethene--acetamide_0.90 geometry: NCIA_HB375x10:7.049_090 reference_value: -3.205 group: noHB tags: "s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.049 ethene ... acetamide 0.95 curve: 7.049 curve_name: ethene ... acetamide curve_x: 0.95 shortname: 7.049_ethene--acetamide_0.95 geometry: NCIA_HB375x10:7.049_095 reference_value: -3.625 group: noHB tags: "s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.049 ethene ... acetamide 1.00 curve: 7.049 curve_name: ethene ... acetamide curve_x: 1.00 shortname: 7.049_ethene--acetamide_1.00 geometry: NCIA_HB375x10:7.049_100 reference_value: -3.715 group: noHB tags: "s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.049 ethene ... acetamide 1.05 curve: 7.049 curve_name: ethene ... acetamide curve_x: 1.05 shortname: 7.049_ethene--acetamide_1.05 geometry: NCIA_HB375x10:7.049_105 reference_value: -3.602 group: noHB tags: "s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.049 ethene ... acetamide 1.10 curve: 7.049 curve_name: ethene ... acetamide curve_x: 1.10 shortname: 7.049_ethene--acetamide_1.10 geometry: NCIA_HB375x10:7.049_110 reference_value: -3.374 group: noHB tags: "s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.049 ethene ... acetamide 1.25 curve: 7.049 curve_name: ethene ... acetamide curve_x: 1.25 shortname: 7.049_ethene--acetamide_1.25 geometry: NCIA_HB375x10:7.049_125 reference_value: -2.483 group: noHB tags: "s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.049 ethene ... acetamide 1.50 curve: 7.049 curve_name: ethene ... acetamide curve_x: 1.50 shortname: 7.049_ethene--acetamide_1.50 geometry: NCIA_HB375x10:7.049_150 reference_value: -1.307 group: noHB tags: "s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.049 ethene ... acetamide 2.00 curve: 7.049 curve_name: ethene ... acetamide curve_x: 2.00 shortname: 7.049_ethene--acetamide_2.00 geometry: NCIA_HB375x10:7.049_200 reference_value: -0.390 group: noHB tags: "s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.050 ethene ... acetic acid 0.80 curve: 7.050 curve_name: ethene ... acetic acid curve_x: 0.80 shortname: 7.050_ethene--aceticacid_0.80 geometry: NCIA_HB375x10:7.050_080 reference_value: 0.888 group: noHB tags: "s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.050 ethene ... acetic acid 0.85 curve: 7.050 curve_name: ethene ... acetic acid curve_x: 0.85 shortname: 7.050_ethene--aceticacid_0.85 geometry: NCIA_HB375x10:7.050_085 reference_value: -0.912 group: noHB tags: "s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.050 ethene ... acetic acid 0.90 curve: 7.050 curve_name: ethene ... acetic acid curve_x: 0.90 shortname: 7.050_ethene--aceticacid_0.90 geometry: NCIA_HB375x10:7.050_090 reference_value: -1.836 group: noHB tags: "s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.050 ethene ... acetic acid 0.95 curve: 7.050 curve_name: ethene ... acetic acid curve_x: 0.95 shortname: 7.050_ethene--aceticacid_0.95 geometry: NCIA_HB375x10:7.050_095 reference_value: -2.228 group: noHB tags: "s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.050 ethene ... acetic acid 1.00 curve: 7.050 curve_name: ethene ... acetic acid curve_x: 1.00 shortname: 7.050_ethene--aceticacid_1.00 geometry: NCIA_HB375x10:7.050_100 reference_value: -2.308 group: noHB tags: "s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.050 ethene ... acetic acid 1.05 curve: 7.050 curve_name: ethene ... acetic acid curve_x: 1.05 shortname: 7.050_ethene--aceticacid_1.05 geometry: NCIA_HB375x10:7.050_105 reference_value: -2.215 group: noHB tags: "s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.050 ethene ... acetic acid 1.10 curve: 7.050 curve_name: ethene ... acetic acid curve_x: 1.10 shortname: 7.050_ethene--aceticacid_1.10 geometry: NCIA_HB375x10:7.050_110 reference_value: -2.037 group: noHB tags: "s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.050 ethene ... acetic acid 1.25 curve: 7.050 curve_name: ethene ... acetic acid curve_x: 1.25 shortname: 7.050_ethene--aceticacid_1.25 geometry: NCIA_HB375x10:7.050_125 reference_value: -1.399 group: noHB tags: "s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.050 ethene ... acetic acid 1.50 curve: 7.050 curve_name: ethene ... acetic acid curve_x: 1.50 shortname: 7.050_ethene--aceticacid_1.50 geometry: NCIA_HB375x10:7.050_150 reference_value: -0.666 group: noHB tags: "s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.050 ethene ... acetic acid 2.00 curve: 7.050 curve_name: ethene ... acetic acid curve_x: 2.00 shortname: 7.050_ethene--aceticacid_2.00 geometry: NCIA_HB375x10:7.050_200 reference_value: -0.174 group: noHB tags: "s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.051 ethene ... acetone 0.80 curve: 7.051 curve_name: ethene ... acetone curve_x: 0.80 shortname: 7.051_ethene--acetone_0.80 geometry: NCIA_HB375x10:7.051_080 reference_value: 0.826 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.051 ethene ... acetone 0.85 curve: 7.051 curve_name: ethene ... acetone curve_x: 0.85 shortname: 7.051_ethene--acetone_0.85 geometry: NCIA_HB375x10:7.051_085 reference_value: -1.216 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.051 ethene ... acetone 0.90 curve: 7.051 curve_name: ethene ... acetone curve_x: 0.90 shortname: 7.051_ethene--acetone_0.90 geometry: NCIA_HB375x10:7.051_090 reference_value: -2.252 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.051 ethene ... acetone 0.95 curve: 7.051 curve_name: ethene ... acetone curve_x: 0.95 shortname: 7.051_ethene--acetone_0.95 geometry: NCIA_HB375x10:7.051_095 reference_value: -2.675 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.051 ethene ... acetone 1.00 curve: 7.051 curve_name: ethene ... acetone curve_x: 1.00 shortname: 7.051_ethene--acetone_1.00 geometry: NCIA_HB375x10:7.051_100 reference_value: -2.739 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.051 ethene ... acetone 1.05 curve: 7.051 curve_name: ethene ... acetone curve_x: 1.05 shortname: 7.051_ethene--acetone_1.05 geometry: NCIA_HB375x10:7.051_105 reference_value: -2.608 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.051 ethene ... acetone 1.10 curve: 7.051 curve_name: ethene ... acetone curve_x: 1.10 shortname: 7.051_ethene--acetone_1.10 geometry: NCIA_HB375x10:7.051_110 reference_value: -2.381 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.051 ethene ... acetone 1.25 curve: 7.051 curve_name: ethene ... acetone curve_x: 1.25 shortname: 7.051_ethene--acetone_1.25 geometry: NCIA_HB375x10:7.051_125 reference_value: -1.611 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.051 ethene ... acetone 1.50 curve: 7.051 curve_name: ethene ... acetone curve_x: 1.50 shortname: 7.051_ethene--acetone_1.50 geometry: NCIA_HB375x10:7.051_150 reference_value: -0.763 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.051 ethene ... acetone 2.00 curve: 7.051 curve_name: ethene ... acetone curve_x: 2.00 shortname: 7.051_ethene--acetone_2.00 geometry: NCIA_HB375x10:7.051_200 reference_value: -0.210 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.052 ethene ... acetonitrile 0.80 curve: 7.052 curve_name: ethene ... acetonitrile curve_x: 0.80 shortname: 7.052_ethene--acetonitrile_0.80 geometry: NCIA_HB375x10:7.052_080 reference_value: 1.336 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.052 ethene ... acetonitrile 0.85 curve: 7.052 curve_name: ethene ... acetonitrile curve_x: 0.85 shortname: 7.052_ethene--acetonitrile_0.85 geometry: NCIA_HB375x10:7.052_085 reference_value: -0.738 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.052 ethene ... acetonitrile 0.90 curve: 7.052 curve_name: ethene ... acetonitrile curve_x: 0.90 shortname: 7.052_ethene--acetonitrile_0.90 geometry: NCIA_HB375x10:7.052_090 reference_value: -1.811 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.052 ethene ... acetonitrile 0.95 curve: 7.052 curve_name: ethene ... acetonitrile curve_x: 0.95 shortname: 7.052_ethene--acetonitrile_0.95 geometry: NCIA_HB375x10:7.052_095 reference_value: -2.274 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.052 ethene ... acetonitrile 1.00 curve: 7.052 curve_name: ethene ... acetonitrile curve_x: 1.00 shortname: 7.052_ethene--acetonitrile_1.00 geometry: NCIA_HB375x10:7.052_100 reference_value: -2.381 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.052 ethene ... acetonitrile 1.05 curve: 7.052 curve_name: ethene ... acetonitrile curve_x: 1.05 shortname: 7.052_ethene--acetonitrile_1.05 geometry: NCIA_HB375x10:7.052_105 reference_value: -2.293 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.052 ethene ... acetonitrile 1.10 curve: 7.052 curve_name: ethene ... acetonitrile curve_x: 1.10 shortname: 7.052_ethene--acetonitrile_1.10 geometry: NCIA_HB375x10:7.052_110 reference_value: -2.108 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.052 ethene ... acetonitrile 1.25 curve: 7.052 curve_name: ethene ... acetonitrile curve_x: 1.25 shortname: 7.052_ethene--acetonitrile_1.25 geometry: NCIA_HB375x10:7.052_125 reference_value: -1.441 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.052 ethene ... acetonitrile 1.50 curve: 7.052 curve_name: ethene ... acetonitrile curve_x: 1.50 shortname: 7.052_ethene--acetonitrile_1.50 geometry: NCIA_HB375x10:7.052_150 reference_value: -0.693 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.052 ethene ... acetonitrile 2.00 curve: 7.052 curve_name: ethene ... acetonitrile curve_x: 2.00 shortname: 7.052_ethene--acetonitrile_2.00 geometry: NCIA_HB375x10:7.052_200 reference_value: -0.199 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.053 ethene ... ammonia 0.80 curve: 7.053 curve_name: ethene ... ammonia curve_x: 0.80 shortname: 7.053_ethene--ammonia_0.80 geometry: NCIA_HB375x10:7.053_080 reference_value: 0.619 group: noHB tags: "cluster020,cluster050,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.053 ethene ... ammonia 0.85 curve: 7.053 curve_name: ethene ... ammonia curve_x: 0.85 shortname: 7.053_ethene--ammonia_0.85 geometry: NCIA_HB375x10:7.053_085 reference_value: -0.395 group: noHB tags: "cluster020,cluster050,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.053 ethene ... ammonia 0.90 curve: 7.053 curve_name: ethene ... ammonia curve_x: 0.90 shortname: 7.053_ethene--ammonia_0.90 geometry: NCIA_HB375x10:7.053_090 reference_value: -0.963 group: noHB tags: "cluster020,cluster050,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.053 ethene ... ammonia 0.95 curve: 7.053 curve_name: ethene ... ammonia curve_x: 0.95 shortname: 7.053_ethene--ammonia_0.95 geometry: NCIA_HB375x10:7.053_095 reference_value: -1.244 group: noHB tags: "cluster020,cluster050,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.053 ethene ... ammonia 1.00 curve: 7.053 curve_name: ethene ... ammonia curve_x: 1.00 shortname: 7.053_ethene--ammonia_1.00 geometry: NCIA_HB375x10:7.053_100 reference_value: -1.343 group: noHB tags: "cluster020,cluster050,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.053 ethene ... ammonia 1.05 curve: 7.053 curve_name: ethene ... ammonia curve_x: 1.05 shortname: 7.053_ethene--ammonia_1.05 geometry: NCIA_HB375x10:7.053_105 reference_value: -1.334 group: noHB tags: "cluster020,cluster050,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.053 ethene ... ammonia 1.10 curve: 7.053 curve_name: ethene ... ammonia curve_x: 1.10 shortname: 7.053_ethene--ammonia_1.10 geometry: NCIA_HB375x10:7.053_110 reference_value: -1.264 group: noHB tags: "cluster020,cluster050,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.053 ethene ... ammonia 1.25 curve: 7.053 curve_name: ethene ... ammonia curve_x: 1.25 shortname: 7.053_ethene--ammonia_1.25 geometry: NCIA_HB375x10:7.053_125 reference_value: -0.934 group: noHB tags: "cluster020,cluster050,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.053 ethene ... ammonia 1.50 curve: 7.053 curve_name: ethene ... ammonia curve_x: 1.50 shortname: 7.053_ethene--ammonia_1.50 geometry: NCIA_HB375x10:7.053_150 reference_value: -0.488 group: noHB tags: "cluster020,cluster050,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.053 ethene ... ammonia 2.00 curve: 7.053 curve_name: ethene ... ammonia curve_x: 2.00 shortname: 7.053_ethene--ammonia_2.00 geometry: NCIA_HB375x10:7.053_200 reference_value: -0.146 group: noHB tags: "cluster020,cluster050,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.054 ethene ... aniline 0.80 curve: 7.054 curve_name: ethene ... aniline curve_x: 0.80 shortname: 7.054_ethene--aniline_0.80 geometry: NCIA_HB375x10:7.054_080 reference_value: 0.661 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.054 ethene ... aniline 0.85 curve: 7.054 curve_name: ethene ... aniline curve_x: 0.85 shortname: 7.054_ethene--aniline_0.85 geometry: NCIA_HB375x10:7.054_085 reference_value: -1.445 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.054 ethene ... aniline 0.90 curve: 7.054 curve_name: ethene ... aniline curve_x: 0.90 shortname: 7.054_ethene--aniline_0.90 geometry: NCIA_HB375x10:7.054_090 reference_value: -2.559 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.054 ethene ... aniline 0.95 curve: 7.054 curve_name: ethene ... aniline curve_x: 0.95 shortname: 7.054_ethene--aniline_0.95 geometry: NCIA_HB375x10:7.054_095 reference_value: -3.046 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.054 ethene ... aniline 1.00 curve: 7.054 curve_name: ethene ... aniline curve_x: 1.00 shortname: 7.054_ethene--aniline_1.00 geometry: NCIA_HB375x10:7.054_100 reference_value: -3.153 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.054 ethene ... aniline 1.05 curve: 7.054 curve_name: ethene ... aniline curve_x: 1.05 shortname: 7.054_ethene--aniline_1.05 geometry: NCIA_HB375x10:7.054_105 reference_value: -3.043 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.054 ethene ... aniline 1.10 curve: 7.054 curve_name: ethene ... aniline curve_x: 1.10 shortname: 7.054_ethene--aniline_1.10 geometry: NCIA_HB375x10:7.054_110 reference_value: -2.817 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.054 ethene ... aniline 1.25 curve: 7.054 curve_name: ethene ... aniline curve_x: 1.25 shortname: 7.054_ethene--aniline_1.25 geometry: NCIA_HB375x10:7.054_125 reference_value: -1.980 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.054 ethene ... aniline 1.50 curve: 7.054 curve_name: ethene ... aniline curve_x: 1.50 shortname: 7.054_ethene--aniline_1.50 geometry: NCIA_HB375x10:7.054_150 reference_value: -0.978 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.054 ethene ... aniline 2.00 curve: 7.054 curve_name: ethene ... aniline curve_x: 2.00 shortname: 7.054_ethene--aniline_2.00 geometry: NCIA_HB375x10:7.054_200 reference_value: -0.272 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.055 ethene ... dimethylamine 0.80 curve: 7.055 curve_name: ethene ... dimethylamine curve_x: 0.80 shortname: 7.055_ethene--dimethylamine_0.80 geometry: NCIA_HB375x10:7.055_080 reference_value: 0.411 group: noHB tags: "cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.055 ethene ... dimethylamine 0.85 curve: 7.055 curve_name: ethene ... dimethylamine curve_x: 0.85 shortname: 7.055_ethene--dimethylamine_0.85 geometry: NCIA_HB375x10:7.055_085 reference_value: -1.112 group: noHB tags: "cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.055 ethene ... dimethylamine 0.90 curve: 7.055 curve_name: ethene ... dimethylamine curve_x: 0.90 shortname: 7.055_ethene--dimethylamine_0.90 geometry: NCIA_HB375x10:7.055_090 reference_value: -1.935 group: noHB tags: "cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.055 ethene ... dimethylamine 0.95 curve: 7.055 curve_name: ethene ... dimethylamine curve_x: 0.95 shortname: 7.055_ethene--dimethylamine_0.95 geometry: NCIA_HB375x10:7.055_095 reference_value: -2.311 group: noHB tags: "cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.055 ethene ... dimethylamine 1.00 curve: 7.055 curve_name: ethene ... dimethylamine curve_x: 1.00 shortname: 7.055_ethene--dimethylamine_1.00 geometry: NCIA_HB375x10:7.055_100 reference_value: -2.407 group: noHB tags: "cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.055 ethene ... dimethylamine 1.05 curve: 7.055 curve_name: ethene ... dimethylamine curve_x: 1.05 shortname: 7.055_ethene--dimethylamine_1.05 geometry: NCIA_HB375x10:7.055_105 reference_value: -2.339 group: noHB tags: "cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.055 ethene ... dimethylamine 1.10 curve: 7.055 curve_name: ethene ... dimethylamine curve_x: 1.10 shortname: 7.055_ethene--dimethylamine_1.10 geometry: NCIA_HB375x10:7.055_110 reference_value: -2.181 group: noHB tags: "cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.055 ethene ... dimethylamine 1.25 curve: 7.055 curve_name: ethene ... dimethylamine curve_x: 1.25 shortname: 7.055_ethene--dimethylamine_1.25 geometry: NCIA_HB375x10:7.055_125 reference_value: -1.557 group: noHB tags: "cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.055 ethene ... dimethylamine 1.50 curve: 7.055 curve_name: ethene ... dimethylamine curve_x: 1.50 shortname: 7.055_ethene--dimethylamine_1.50 geometry: NCIA_HB375x10:7.055_150 reference_value: -0.771 group: noHB tags: "cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.055 ethene ... dimethylamine 2.00 curve: 7.055 curve_name: ethene ... dimethylamine curve_x: 2.00 shortname: 7.055_ethene--dimethylamine_2.00 geometry: NCIA_HB375x10:7.055_200 reference_value: -0.205 group: noHB tags: "cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.056 ethene ... dimethylcarbonate 0.80 curve: 7.056 curve_name: ethene ... dimethylcarbonate curve_x: 0.80 shortname: 7.056_ethene--dimethylcarbonate_0.80 geometry: NCIA_HB375x10:7.056_080 reference_value: 0.717 group: noHB tags: "cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.056 ethene ... dimethylcarbonate 0.85 curve: 7.056 curve_name: ethene ... dimethylcarbonate curve_x: 0.85 shortname: 7.056_ethene--dimethylcarbonate_0.85 geometry: NCIA_HB375x10:7.056_085 reference_value: -1.457 group: noHB tags: "cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.056 ethene ... dimethylcarbonate 0.90 curve: 7.056 curve_name: ethene ... dimethylcarbonate curve_x: 0.90 shortname: 7.056_ethene--dimethylcarbonate_0.90 geometry: NCIA_HB375x10:7.056_090 reference_value: -2.557 group: noHB tags: "cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.056 ethene ... dimethylcarbonate 0.95 curve: 7.056 curve_name: ethene ... dimethylcarbonate curve_x: 0.95 shortname: 7.056_ethene--dimethylcarbonate_0.95 geometry: NCIA_HB375x10:7.056_095 reference_value: -3.005 group: noHB tags: "cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.056 ethene ... dimethylcarbonate 1.00 curve: 7.056 curve_name: ethene ... dimethylcarbonate curve_x: 1.00 shortname: 7.056_ethene--dimethylcarbonate_1.00 geometry: NCIA_HB375x10:7.056_100 reference_value: -3.075 group: noHB tags: "cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.056 ethene ... dimethylcarbonate 1.05 curve: 7.056 curve_name: ethene ... dimethylcarbonate curve_x: 1.05 shortname: 7.056_ethene--dimethylcarbonate_1.05 geometry: NCIA_HB375x10:7.056_105 reference_value: -2.937 group: noHB tags: "cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.056 ethene ... dimethylcarbonate 1.10 curve: 7.056 curve_name: ethene ... dimethylcarbonate curve_x: 1.10 shortname: 7.056_ethene--dimethylcarbonate_1.10 geometry: NCIA_HB375x10:7.056_110 reference_value: -2.696 group: noHB tags: "cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.056 ethene ... dimethylcarbonate 1.25 curve: 7.056 curve_name: ethene ... dimethylcarbonate curve_x: 1.25 shortname: 7.056_ethene--dimethylcarbonate_1.25 geometry: NCIA_HB375x10:7.056_125 reference_value: -1.863 group: noHB tags: "cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.056 ethene ... dimethylcarbonate 1.50 curve: 7.056 curve_name: ethene ... dimethylcarbonate curve_x: 1.50 shortname: 7.056_ethene--dimethylcarbonate_1.50 geometry: NCIA_HB375x10:7.056_150 reference_value: -0.915 group: noHB tags: "cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.056 ethene ... dimethylcarbonate 2.00 curve: 7.056 curve_name: ethene ... dimethylcarbonate curve_x: 2.00 shortname: 7.056_ethene--dimethylcarbonate_2.00 geometry: NCIA_HB375x10:7.056_200 reference_value: -0.262 group: noHB tags: "cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.057 ethene ... dimethyldiazene 0.80 curve: 7.057 curve_name: ethene ... dimethyldiazene curve_x: 0.80 shortname: 7.057_ethene--dimethyldiazene_0.80 geometry: NCIA_HB375x10:7.057_080 reference_value: 0.460 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.057 ethene ... dimethyldiazene 0.85 curve: 7.057 curve_name: ethene ... dimethyldiazene curve_x: 0.85 shortname: 7.057_ethene--dimethyldiazene_0.85 geometry: NCIA_HB375x10:7.057_085 reference_value: -1.293 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.057 ethene ... dimethyldiazene 0.90 curve: 7.057 curve_name: ethene ... dimethyldiazene curve_x: 0.90 shortname: 7.057_ethene--dimethyldiazene_0.90 geometry: NCIA_HB375x10:7.057_090 reference_value: -2.217 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.057 ethene ... dimethyldiazene 0.95 curve: 7.057 curve_name: ethene ... dimethyldiazene curve_x: 0.95 shortname: 7.057_ethene--dimethyldiazene_0.95 geometry: NCIA_HB375x10:7.057_095 reference_value: -2.617 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.057 ethene ... dimethyldiazene 1.00 curve: 7.057 curve_name: ethene ... dimethyldiazene curve_x: 1.00 shortname: 7.057_ethene--dimethyldiazene_1.00 geometry: NCIA_HB375x10:7.057_100 reference_value: -2.697 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.057 ethene ... dimethyldiazene 1.05 curve: 7.057 curve_name: ethene ... dimethyldiazene curve_x: 1.05 shortname: 7.057_ethene--dimethyldiazene_1.05 geometry: NCIA_HB375x10:7.057_105 reference_value: -2.594 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.057 ethene ... dimethyldiazene 1.10 curve: 7.057 curve_name: ethene ... dimethyldiazene curve_x: 1.10 shortname: 7.057_ethene--dimethyldiazene_1.10 geometry: NCIA_HB375x10:7.057_110 reference_value: -2.395 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.057 ethene ... dimethyldiazene 1.25 curve: 7.057 curve_name: ethene ... dimethyldiazene curve_x: 1.25 shortname: 7.057_ethene--dimethyldiazene_1.25 geometry: NCIA_HB375x10:7.057_125 reference_value: -1.666 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.057 ethene ... dimethyldiazene 1.50 curve: 7.057 curve_name: ethene ... dimethyldiazene curve_x: 1.50 shortname: 7.057_ethene--dimethyldiazene_1.50 geometry: NCIA_HB375x10:7.057_150 reference_value: -0.795 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.057 ethene ... dimethyldiazene 2.00 curve: 7.057 curve_name: ethene ... dimethyldiazene curve_x: 2.00 shortname: 7.057_ethene--dimethyldiazene_2.00 geometry: NCIA_HB375x10:7.057_200 reference_value: -0.196 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.058 ethene ... dimethylether 0.80 curve: 7.058 curve_name: ethene ... dimethylether curve_x: 0.80 shortname: 7.058_ethene--dimethylether_0.80 geometry: NCIA_HB375x10:7.058_080 reference_value: 0.432 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.058 ethene ... dimethylether 0.85 curve: 7.058 curve_name: ethene ... dimethylether curve_x: 0.85 shortname: 7.058_ethene--dimethylether_0.85 geometry: NCIA_HB375x10:7.058_085 reference_value: -0.907 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.058 ethene ... dimethylether 0.90 curve: 7.058 curve_name: ethene ... dimethylether curve_x: 0.90 shortname: 7.058_ethene--dimethylether_0.90 geometry: NCIA_HB375x10:7.058_090 reference_value: -1.621 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.058 ethene ... dimethylether 0.95 curve: 7.058 curve_name: ethene ... dimethylether curve_x: 0.95 shortname: 7.058_ethene--dimethylether_0.95 geometry: NCIA_HB375x10:7.058_095 reference_value: -1.939 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.058 ethene ... dimethylether 1.00 curve: 7.058 curve_name: ethene ... dimethylether curve_x: 1.00 shortname: 7.058_ethene--dimethylether_1.00 geometry: NCIA_HB375x10:7.058_100 reference_value: -2.016 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.058 ethene ... dimethylether 1.05 curve: 7.058 curve_name: ethene ... dimethylether curve_x: 1.05 shortname: 7.058_ethene--dimethylether_1.05 geometry: NCIA_HB375x10:7.058_105 reference_value: -1.952 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.058 ethene ... dimethylether 1.10 curve: 7.058 curve_name: ethene ... dimethylether curve_x: 1.10 shortname: 7.058_ethene--dimethylether_1.10 geometry: NCIA_HB375x10:7.058_110 reference_value: -1.813 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.058 ethene ... dimethylether 1.25 curve: 7.058 curve_name: ethene ... dimethylether curve_x: 1.25 shortname: 7.058_ethene--dimethylether_1.25 geometry: NCIA_HB375x10:7.058_125 reference_value: -1.282 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.058 ethene ... dimethylether 1.50 curve: 7.058 curve_name: ethene ... dimethylether curve_x: 1.50 shortname: 7.058_ethene--dimethylether_1.50 geometry: NCIA_HB375x10:7.058_150 reference_value: -0.631 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.058 ethene ... dimethylether 2.00 curve: 7.058 curve_name: ethene ... dimethylether curve_x: 2.00 shortname: 7.058_ethene--dimethylether_2.00 geometry: NCIA_HB375x10:7.058_200 reference_value: -0.166 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.059 ethene ... dimethylperoxide 0.80 curve: 7.059 curve_name: ethene ... dimethylperoxide curve_x: 0.80 shortname: 7.059_ethene--dimethylperoxide_0.80 geometry: NCIA_HB375x10:7.059_080 reference_value: 0.642 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.059 ethene ... dimethylperoxide 0.85 curve: 7.059 curve_name: ethene ... dimethylperoxide curve_x: 0.85 shortname: 7.059_ethene--dimethylperoxide_0.85 geometry: NCIA_HB375x10:7.059_085 reference_value: -1.273 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.059 ethene ... dimethylperoxide 0.90 curve: 7.059 curve_name: ethene ... dimethylperoxide curve_x: 0.90 shortname: 7.059_ethene--dimethylperoxide_0.90 geometry: NCIA_HB375x10:7.059_090 reference_value: -2.257 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.059 ethene ... dimethylperoxide 0.95 curve: 7.059 curve_name: ethene ... dimethylperoxide curve_x: 0.95 shortname: 7.059_ethene--dimethylperoxide_0.95 geometry: NCIA_HB375x10:7.059_095 reference_value: -2.670 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.059 ethene ... dimethylperoxide 1.00 curve: 7.059 curve_name: ethene ... dimethylperoxide curve_x: 1.00 shortname: 7.059_ethene--dimethylperoxide_1.00 geometry: NCIA_HB375x10:7.059_100 reference_value: -2.744 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.059 ethene ... dimethylperoxide 1.05 curve: 7.059 curve_name: ethene ... dimethylperoxide curve_x: 1.05 shortname: 7.059_ethene--dimethylperoxide_1.05 geometry: NCIA_HB375x10:7.059_105 reference_value: -2.630 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.059 ethene ... dimethylperoxide 1.10 curve: 7.059 curve_name: ethene ... dimethylperoxide curve_x: 1.10 shortname: 7.059_ethene--dimethylperoxide_1.10 geometry: NCIA_HB375x10:7.059_110 reference_value: -2.419 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.059 ethene ... dimethylperoxide 1.25 curve: 7.059 curve_name: ethene ... dimethylperoxide curve_x: 1.25 shortname: 7.059_ethene--dimethylperoxide_1.25 geometry: NCIA_HB375x10:7.059_125 reference_value: -1.669 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.059 ethene ... dimethylperoxide 1.50 curve: 7.059 curve_name: ethene ... dimethylperoxide curve_x: 1.50 shortname: 7.059_ethene--dimethylperoxide_1.50 geometry: NCIA_HB375x10:7.059_150 reference_value: -0.793 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.059 ethene ... dimethylperoxide 2.00 curve: 7.059 curve_name: ethene ... dimethylperoxide curve_x: 2.00 shortname: 7.059_ethene--dimethylperoxide_2.00 geometry: NCIA_HB375x10:7.059_200 reference_value: -0.197 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.060 ethene ... furan 0.80 curve: 7.060 curve_name: ethene ... furan curve_x: 0.80 shortname: 7.060_ethene--furan_0.80 geometry: NCIA_HB375x10:7.060_080 reference_value: 0.749 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.060 ethene ... furan 0.85 curve: 7.060 curve_name: ethene ... furan curve_x: 0.85 shortname: 7.060_ethene--furan_0.85 geometry: NCIA_HB375x10:7.060_085 reference_value: -0.994 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.060 ethene ... furan 0.90 curve: 7.060 curve_name: ethene ... furan curve_x: 0.90 shortname: 7.060_ethene--furan_0.90 geometry: NCIA_HB375x10:7.060_090 reference_value: -1.870 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.060 ethene ... furan 0.95 curve: 7.060 curve_name: ethene ... furan curve_x: 0.95 shortname: 7.060_ethene--furan_0.95 geometry: NCIA_HB375x10:7.060_095 reference_value: -2.226 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.060 ethene ... furan 1.00 curve: 7.060 curve_name: ethene ... furan curve_x: 1.00 shortname: 7.060_ethene--furan_1.00 geometry: NCIA_HB375x10:7.060_100 reference_value: -2.280 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.060 ethene ... furan 1.05 curve: 7.060 curve_name: ethene ... furan curve_x: 1.05 shortname: 7.060_ethene--furan_1.05 geometry: NCIA_HB375x10:7.060_105 reference_value: -2.171 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.060 ethene ... furan 1.10 curve: 7.060 curve_name: ethene ... furan curve_x: 1.10 shortname: 7.060_ethene--furan_1.10 geometry: NCIA_HB375x10:7.060_110 reference_value: -1.982 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.060 ethene ... furan 1.25 curve: 7.060 curve_name: ethene ... furan curve_x: 1.25 shortname: 7.060_ethene--furan_1.25 geometry: NCIA_HB375x10:7.060_125 reference_value: -1.341 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.060 ethene ... furan 1.50 curve: 7.060 curve_name: ethene ... furan curve_x: 1.50 shortname: 7.060_ethene--furan_1.50 geometry: NCIA_HB375x10:7.060_150 reference_value: -0.633 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.060 ethene ... furan 2.00 curve: 7.060 curve_name: ethene ... furan curve_x: 2.00 shortname: 7.060_ethene--furan_2.00 geometry: NCIA_HB375x10:7.060_200 reference_value: -0.167 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.061 ethene ... methanol 0.80 curve: 7.061 curve_name: ethene ... methanol curve_x: 0.80 shortname: 7.061_ethene--methanol_0.80 geometry: NCIA_HB375x10:7.061_080 reference_value: 0.598 group: noHB tags: "s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.061 ethene ... methanol 0.85 curve: 7.061 curve_name: ethene ... methanol curve_x: 0.85 shortname: 7.061_ethene--methanol_0.85 geometry: NCIA_HB375x10:7.061_085 reference_value: -0.927 group: noHB tags: "s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.061 ethene ... methanol 0.90 curve: 7.061 curve_name: ethene ... methanol curve_x: 0.90 shortname: 7.061_ethene--methanol_0.90 geometry: NCIA_HB375x10:7.061_090 reference_value: -1.705 group: noHB tags: "s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.061 ethene ... methanol 0.95 curve: 7.061 curve_name: ethene ... methanol curve_x: 0.95 shortname: 7.061_ethene--methanol_0.95 geometry: NCIA_HB375x10:7.061_095 reference_value: -2.024 group: noHB tags: "s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.061 ethene ... methanol 1.00 curve: 7.061 curve_name: ethene ... methanol curve_x: 1.00 shortname: 7.061_ethene--methanol_1.00 geometry: NCIA_HB375x10:7.061_100 reference_value: -2.078 group: noHB tags: "s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.061 ethene ... methanol 1.05 curve: 7.061 curve_name: ethene ... methanol curve_x: 1.05 shortname: 7.061_ethene--methanol_1.05 geometry: NCIA_HB375x10:7.061_105 reference_value: -1.984 group: noHB tags: "s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.061 ethene ... methanol 1.10 curve: 7.061 curve_name: ethene ... methanol curve_x: 1.10 shortname: 7.061_ethene--methanol_1.10 geometry: NCIA_HB375x10:7.061_110 reference_value: -1.818 group: noHB tags: "s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.061 ethene ... methanol 1.25 curve: 7.061 curve_name: ethene ... methanol curve_x: 1.25 shortname: 7.061_ethene--methanol_1.25 geometry: NCIA_HB375x10:7.061_125 reference_value: -1.242 group: noHB tags: "s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.061 ethene ... methanol 1.50 curve: 7.061 curve_name: ethene ... methanol curve_x: 1.50 shortname: 7.061_ethene--methanol_1.50 geometry: NCIA_HB375x10:7.061_150 reference_value: -0.596 group: noHB tags: "s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.061 ethene ... methanol 2.00 curve: 7.061 curve_name: ethene ... methanol curve_x: 2.00 shortname: 7.061_ethene--methanol_2.00 geometry: NCIA_HB375x10:7.061_200 reference_value: -0.164 group: noHB tags: "s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.062 ethene ... methylacetate 0.80 curve: 7.062 curve_name: ethene ... methylacetate curve_x: 0.80 shortname: 7.062_ethene--methylacetate_0.80 geometry: NCIA_HB375x10:7.062_080 reference_value: 0.875 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.062 ethene ... methylacetate 0.85 curve: 7.062 curve_name: ethene ... methylacetate curve_x: 0.85 shortname: 7.062_ethene--methylacetate_0.85 geometry: NCIA_HB375x10:7.062_085 reference_value: -1.175 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.062 ethene ... methylacetate 0.90 curve: 7.062 curve_name: ethene ... methylacetate curve_x: 0.90 shortname: 7.062_ethene--methylacetate_0.90 geometry: NCIA_HB375x10:7.062_090 reference_value: -2.231 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.062 ethene ... methylacetate 0.95 curve: 7.062 curve_name: ethene ... methylacetate curve_x: 0.95 shortname: 7.062_ethene--methylacetate_0.95 geometry: NCIA_HB375x10:7.062_095 reference_value: -2.678 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.062 ethene ... methylacetate 1.00 curve: 7.062 curve_name: ethene ... methylacetate curve_x: 1.00 shortname: 7.062_ethene--methylacetate_1.00 geometry: NCIA_HB375x10:7.062_100 reference_value: -2.766 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.062 ethene ... methylacetate 1.05 curve: 7.062 curve_name: ethene ... methylacetate curve_x: 1.05 shortname: 7.062_ethene--methylacetate_1.05 geometry: NCIA_HB375x10:7.062_105 reference_value: -2.653 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.062 ethene ... methylacetate 1.10 curve: 7.062 curve_name: ethene ... methylacetate curve_x: 1.10 shortname: 7.062_ethene--methylacetate_1.10 geometry: NCIA_HB375x10:7.062_110 reference_value: -2.440 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.062 ethene ... methylacetate 1.25 curve: 7.062 curve_name: ethene ... methylacetate curve_x: 1.25 shortname: 7.062_ethene--methylacetate_1.25 geometry: NCIA_HB375x10:7.062_125 reference_value: -1.674 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.062 ethene ... methylacetate 1.50 curve: 7.062 curve_name: ethene ... methylacetate curve_x: 1.50 shortname: 7.062_ethene--methylacetate_1.50 geometry: NCIA_HB375x10:7.062_150 reference_value: -0.787 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.062 ethene ... methylacetate 2.00 curve: 7.062 curve_name: ethene ... methylacetate curve_x: 2.00 shortname: 7.062_ethene--methylacetate_2.00 geometry: NCIA_HB375x10:7.062_200 reference_value: -0.192 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.063 ethene ... methylamine 0.80 curve: 7.063 curve_name: ethene ... methylamine curve_x: 0.80 shortname: 7.063_ethene--methylamine_0.80 geometry: NCIA_HB375x10:7.063_080 reference_value: 0.742 group: noHB tags: "s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.063 ethene ... methylamine 0.85 curve: 7.063 curve_name: ethene ... methylamine curve_x: 0.85 shortname: 7.063_ethene--methylamine_0.85 geometry: NCIA_HB375x10:7.063_085 reference_value: -0.764 group: noHB tags: "s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.063 ethene ... methylamine 0.90 curve: 7.063 curve_name: ethene ... methylamine curve_x: 0.90 shortname: 7.063_ethene--methylamine_0.90 geometry: NCIA_HB375x10:7.063_090 reference_value: -1.569 group: noHB tags: "s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.063 ethene ... methylamine 0.95 curve: 7.063 curve_name: ethene ... methylamine curve_x: 0.95 shortname: 7.063_ethene--methylamine_0.95 geometry: NCIA_HB375x10:7.063_095 reference_value: -1.936 group: noHB tags: "s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.063 ethene ... methylamine 1.00 curve: 7.063 curve_name: ethene ... methylamine curve_x: 1.00 shortname: 7.063_ethene--methylamine_1.00 geometry: NCIA_HB375x10:7.063_100 reference_value: -2.037 group: noHB tags: "s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.063 ethene ... methylamine 1.05 curve: 7.063 curve_name: ethene ... methylamine curve_x: 1.05 shortname: 7.063_ethene--methylamine_1.05 geometry: NCIA_HB375x10:7.063_105 reference_value: -1.984 group: noHB tags: "s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.063 ethene ... methylamine 1.10 curve: 7.063 curve_name: ethene ... methylamine curve_x: 1.10 shortname: 7.063_ethene--methylamine_1.10 geometry: NCIA_HB375x10:7.063_110 reference_value: -1.848 group: noHB tags: "s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.063 ethene ... methylamine 1.25 curve: 7.063 curve_name: ethene ... methylamine curve_x: 1.25 shortname: 7.063_ethene--methylamine_1.25 geometry: NCIA_HB375x10:7.063_125 reference_value: -1.313 group: noHB tags: "s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.063 ethene ... methylamine 1.50 curve: 7.063 curve_name: ethene ... methylamine curve_x: 1.50 shortname: 7.063_ethene--methylamine_1.50 geometry: NCIA_HB375x10:7.063_150 reference_value: -0.652 group: noHB tags: "s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.063 ethene ... methylamine 2.00 curve: 7.063 curve_name: ethene ... methylamine curve_x: 2.00 shortname: 7.063_ethene--methylamine_2.00 geometry: NCIA_HB375x10:7.063_200 reference_value: -0.180 group: noHB tags: "s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.064 ethene ... methylazide 0.80 curve: 7.064 curve_name: ethene ... methylazide curve_x: 0.80 shortname: 7.064_ethene--methylazide_0.80 geometry: NCIA_HB375x10:7.064_080 reference_value: 0.647 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.064 ethene ... methylazide 0.85 curve: 7.064 curve_name: ethene ... methylazide curve_x: 0.85 shortname: 7.064_ethene--methylazide_0.85 geometry: NCIA_HB375x10:7.064_085 reference_value: -1.116 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.064 ethene ... methylazide 0.90 curve: 7.064 curve_name: ethene ... methylazide curve_x: 0.90 shortname: 7.064_ethene--methylazide_0.90 geometry: NCIA_HB375x10:7.064_090 reference_value: -2.005 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.064 ethene ... methylazide 0.95 curve: 7.064 curve_name: ethene ... methylazide curve_x: 0.95 shortname: 7.064_ethene--methylazide_0.95 geometry: NCIA_HB375x10:7.064_095 reference_value: -2.367 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.064 ethene ... methylazide 1.00 curve: 7.064 curve_name: ethene ... methylazide curve_x: 1.00 shortname: 7.064_ethene--methylazide_1.00 geometry: NCIA_HB375x10:7.064_100 reference_value: -2.423 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.064 ethene ... methylazide 1.05 curve: 7.064 curve_name: ethene ... methylazide curve_x: 1.05 shortname: 7.064_ethene--methylazide_1.05 geometry: NCIA_HB375x10:7.064_105 reference_value: -2.313 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.064 ethene ... methylazide 1.10 curve: 7.064 curve_name: ethene ... methylazide curve_x: 1.10 shortname: 7.064_ethene--methylazide_1.10 geometry: NCIA_HB375x10:7.064_110 reference_value: -2.120 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.064 ethene ... methylazide 1.25 curve: 7.064 curve_name: ethene ... methylazide curve_x: 1.25 shortname: 7.064_ethene--methylazide_1.25 geometry: NCIA_HB375x10:7.064_125 reference_value: -1.456 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.064 ethene ... methylazide 1.50 curve: 7.064 curve_name: ethene ... methylazide curve_x: 1.50 shortname: 7.064_ethene--methylazide_1.50 geometry: NCIA_HB375x10:7.064_150 reference_value: -0.705 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.064 ethene ... methylazide 2.00 curve: 7.064 curve_name: ethene ... methylazide curve_x: 2.00 shortname: 7.064_ethene--methylazide_2.00 geometry: NCIA_HB375x10:7.064_200 reference_value: -0.195 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.065 ethene ... methylcyanate 0.80 curve: 7.065 curve_name: ethene ... methylcyanate curve_x: 0.80 shortname: 7.065_ethene--methylcyanate_0.80 geometry: NCIA_HB375x10:7.065_080 reference_value: 0.326 group: noHB tags: "cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.065 ethene ... methylcyanate 0.85 curve: 7.065 curve_name: ethene ... methylcyanate curve_x: 0.85 shortname: 7.065_ethene--methylcyanate_0.85 geometry: NCIA_HB375x10:7.065_085 reference_value: -1.488 group: noHB tags: "cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.065 ethene ... methylcyanate 0.90 curve: 7.065 curve_name: ethene ... methylcyanate curve_x: 0.90 shortname: 7.065_ethene--methylcyanate_0.90 geometry: NCIA_HB375x10:7.065_090 reference_value: -2.451 group: noHB tags: "cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.065 ethene ... methylcyanate 0.95 curve: 7.065 curve_name: ethene ... methylcyanate curve_x: 0.95 shortname: 7.065_ethene--methylcyanate_0.95 geometry: NCIA_HB375x10:7.065_095 reference_value: -2.874 group: noHB tags: "cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.065 ethene ... methylcyanate 1.00 curve: 7.065 curve_name: ethene ... methylcyanate curve_x: 1.00 shortname: 7.065_ethene--methylcyanate_1.00 geometry: NCIA_HB375x10:7.065_100 reference_value: -2.968 group: noHB tags: "cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.065 ethene ... methylcyanate 1.05 curve: 7.065 curve_name: ethene ... methylcyanate curve_x: 1.05 shortname: 7.065_ethene--methylcyanate_1.05 geometry: NCIA_HB375x10:7.065_105 reference_value: -2.870 group: noHB tags: "cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.065 ethene ... methylcyanate 1.10 curve: 7.065 curve_name: ethene ... methylcyanate curve_x: 1.10 shortname: 7.065_ethene--methylcyanate_1.10 geometry: NCIA_HB375x10:7.065_110 reference_value: -2.672 group: noHB tags: "cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.065 ethene ... methylcyanate 1.25 curve: 7.065 curve_name: ethene ... methylcyanate curve_x: 1.25 shortname: 7.065_ethene--methylcyanate_1.25 geometry: NCIA_HB375x10:7.065_125 reference_value: -1.918 group: noHB tags: "cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.065 ethene ... methylcyanate 1.50 curve: 7.065 curve_name: ethene ... methylcyanate curve_x: 1.50 shortname: 7.065_ethene--methylcyanate_1.50 geometry: NCIA_HB375x10:7.065_150 reference_value: -0.987 group: noHB tags: "cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.065 ethene ... methylcyanate 2.00 curve: 7.065 curve_name: ethene ... methylcyanate curve_x: 2.00 shortname: 7.065_ethene--methylcyanate_2.00 geometry: NCIA_HB375x10:7.065_200 reference_value: -0.299 group: noHB tags: "cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.066 ethene ... methylisocyanide 0.80 curve: 7.066 curve_name: ethene ... methylisocyanide curve_x: 0.80 shortname: 7.066_ethene--methylisocyanide_0.80 geometry: NCIA_HB375x10:7.066_080 reference_value: 1.308 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.066 ethene ... methylisocyanide 0.85 curve: 7.066 curve_name: ethene ... methylisocyanide curve_x: 0.85 shortname: 7.066_ethene--methylisocyanide_0.85 geometry: NCIA_HB375x10:7.066_085 reference_value: -0.698 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.066 ethene ... methylisocyanide 0.90 curve: 7.066 curve_name: ethene ... methylisocyanide curve_x: 0.90 shortname: 7.066_ethene--methylisocyanide_0.90 geometry: NCIA_HB375x10:7.066_090 reference_value: -1.744 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.066 ethene ... methylisocyanide 0.95 curve: 7.066 curve_name: ethene ... methylisocyanide curve_x: 0.95 shortname: 7.066_ethene--methylisocyanide_0.95 geometry: NCIA_HB375x10:7.066_095 reference_value: -2.204 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.066 ethene ... methylisocyanide 1.00 curve: 7.066 curve_name: ethene ... methylisocyanide curve_x: 1.00 shortname: 7.066_ethene--methylisocyanide_1.00 geometry: NCIA_HB375x10:7.066_100 reference_value: -2.318 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.066 ethene ... methylisocyanide 1.05 curve: 7.066 curve_name: ethene ... methylisocyanide curve_x: 1.05 shortname: 7.066_ethene--methylisocyanide_1.05 geometry: NCIA_HB375x10:7.066_105 reference_value: -2.241 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.066 ethene ... methylisocyanide 1.10 curve: 7.066 curve_name: ethene ... methylisocyanide curve_x: 1.10 shortname: 7.066_ethene--methylisocyanide_1.10 geometry: NCIA_HB375x10:7.066_110 reference_value: -2.067 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.066 ethene ... methylisocyanide 1.25 curve: 7.066 curve_name: ethene ... methylisocyanide curve_x: 1.25 shortname: 7.066_ethene--methylisocyanide_1.25 geometry: NCIA_HB375x10:7.066_125 reference_value: -1.426 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.066 ethene ... methylisocyanide 1.50 curve: 7.066 curve_name: ethene ... methylisocyanide curve_x: 1.50 shortname: 7.066_ethene--methylisocyanide_1.50 geometry: NCIA_HB375x10:7.066_150 reference_value: -0.694 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.066 ethene ... methylisocyanide 2.00 curve: 7.066 curve_name: ethene ... methylisocyanide curve_x: 2.00 shortname: 7.066_ethene--methylisocyanide_2.00 geometry: NCIA_HB375x10:7.066_200 reference_value: -0.201 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.067 ethene ... nitromethane 0.80 curve: 7.067 curve_name: ethene ... nitromethane curve_x: 0.80 shortname: 7.067_ethene--nitromethane_0.80 geometry: NCIA_HB375x10:7.067_080 reference_value: 0.700 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.067 ethene ... nitromethane 0.85 curve: 7.067 curve_name: ethene ... nitromethane curve_x: 0.85 shortname: 7.067_ethene--nitromethane_0.85 geometry: NCIA_HB375x10:7.067_085 reference_value: -1.555 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.067 ethene ... nitromethane 0.90 curve: 7.067 curve_name: ethene ... nitromethane curve_x: 0.90 shortname: 7.067_ethene--nitromethane_0.90 geometry: NCIA_HB375x10:7.067_090 reference_value: -2.672 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.067 ethene ... nitromethane 0.95 curve: 7.067 curve_name: ethene ... nitromethane curve_x: 0.95 shortname: 7.067_ethene--nitromethane_0.95 geometry: NCIA_HB375x10:7.067_095 reference_value: -3.107 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.067 ethene ... nitromethane 1.00 curve: 7.067 curve_name: ethene ... nitromethane curve_x: 1.00 shortname: 7.067_ethene--nitromethane_1.00 geometry: NCIA_HB375x10:7.067_100 reference_value: -3.155 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.067 ethene ... nitromethane 1.05 curve: 7.067 curve_name: ethene ... nitromethane curve_x: 1.05 shortname: 7.067_ethene--nitromethane_1.05 geometry: NCIA_HB375x10:7.067_105 reference_value: -2.993 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.067 ethene ... nitromethane 1.10 curve: 7.067 curve_name: ethene ... nitromethane curve_x: 1.10 shortname: 7.067_ethene--nitromethane_1.10 geometry: NCIA_HB375x10:7.067_110 reference_value: -2.732 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.067 ethene ... nitromethane 1.25 curve: 7.067 curve_name: ethene ... nitromethane curve_x: 1.25 shortname: 7.067_ethene--nitromethane_1.25 geometry: NCIA_HB375x10:7.067_125 reference_value: -1.865 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.067 ethene ... nitromethane 1.50 curve: 7.067 curve_name: ethene ... nitromethane curve_x: 1.50 shortname: 7.067_ethene--nitromethane_1.50 geometry: NCIA_HB375x10:7.067_150 reference_value: -0.906 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.067 ethene ... nitromethane 2.00 curve: 7.067 curve_name: ethene ... nitromethane curve_x: 2.00 shortname: 7.067_ethene--nitromethane_2.00 geometry: NCIA_HB375x10:7.067_200 reference_value: -0.260 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.068 ethene ... nitrosomethane 0.80 curve: 7.068 curve_name: ethene ... nitrosomethane curve_x: 0.80 shortname: 7.068_ethene--nitrosomethane_0.80 geometry: NCIA_HB375x10:7.068_080 reference_value: 0.573 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.068 ethene ... nitrosomethane 0.85 curve: 7.068 curve_name: ethene ... nitrosomethane curve_x: 0.85 shortname: 7.068_ethene--nitrosomethane_0.85 geometry: NCIA_HB375x10:7.068_085 reference_value: -0.905 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.068 ethene ... nitrosomethane 0.90 curve: 7.068 curve_name: ethene ... nitrosomethane curve_x: 0.90 shortname: 7.068_ethene--nitrosomethane_0.90 geometry: NCIA_HB375x10:7.068_090 reference_value: -1.668 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.068 ethene ... nitrosomethane 0.95 curve: 7.068 curve_name: ethene ... nitrosomethane curve_x: 0.95 shortname: 7.068_ethene--nitrosomethane_0.95 geometry: NCIA_HB375x10:7.068_095 reference_value: -1.991 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.068 ethene ... nitrosomethane 1.00 curve: 7.068 curve_name: ethene ... nitrosomethane curve_x: 1.00 shortname: 7.068_ethene--nitrosomethane_1.00 geometry: NCIA_HB375x10:7.068_100 reference_value: -2.052 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.068 ethene ... nitrosomethane 1.05 curve: 7.068 curve_name: ethene ... nitrosomethane curve_x: 1.05 shortname: 7.068_ethene--nitrosomethane_1.05 geometry: NCIA_HB375x10:7.068_105 reference_value: -1.968 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.068 ethene ... nitrosomethane 1.10 curve: 7.068 curve_name: ethene ... nitrosomethane curve_x: 1.10 shortname: 7.068_ethene--nitrosomethane_1.10 geometry: NCIA_HB375x10:7.068_110 reference_value: -1.811 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.068 ethene ... nitrosomethane 1.25 curve: 7.068 curve_name: ethene ... nitrosomethane curve_x: 1.25 shortname: 7.068_ethene--nitrosomethane_1.25 geometry: NCIA_HB375x10:7.068_125 reference_value: -1.255 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.068 ethene ... nitrosomethane 1.50 curve: 7.068 curve_name: ethene ... nitrosomethane curve_x: 1.50 shortname: 7.068_ethene--nitrosomethane_1.50 geometry: NCIA_HB375x10:7.068_150 reference_value: -0.614 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.068 ethene ... nitrosomethane 2.00 curve: 7.068 curve_name: ethene ... nitrosomethane curve_x: 2.00 shortname: 7.068_ethene--nitrosomethane_2.00 geometry: NCIA_HB375x10:7.068_200 reference_value: -0.174 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.069 ethene ... N-methyl-2-propanimine 0.80 curve: 7.069 curve_name: ethene ... N-methyl-2-propanimine curve_x: 0.80 shortname: 7.069_ethene--Nmethyl2propanimine_0.80 geometry: NCIA_HB375x10:7.069_080 reference_value: 0.449 group: noHB tags: "cluster020,cluster050,cluster100,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.069 ethene ... N-methyl-2-propanimine 0.85 curve: 7.069 curve_name: ethene ... N-methyl-2-propanimine curve_x: 0.85 shortname: 7.069_ethene--Nmethyl2propanimine_0.85 geometry: NCIA_HB375x10:7.069_085 reference_value: -1.318 group: noHB tags: "cluster020,cluster050,cluster100,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.069 ethene ... N-methyl-2-propanimine 0.90 curve: 7.069 curve_name: ethene ... N-methyl-2-propanimine curve_x: 0.90 shortname: 7.069_ethene--Nmethyl2propanimine_0.90 geometry: NCIA_HB375x10:7.069_090 reference_value: -2.268 group: noHB tags: "cluster020,cluster050,cluster100,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.069 ethene ... N-methyl-2-propanimine 0.95 curve: 7.069 curve_name: ethene ... N-methyl-2-propanimine curve_x: 0.95 shortname: 7.069_ethene--Nmethyl2propanimine_0.95 geometry: NCIA_HB375x10:7.069_095 reference_value: -2.693 group: noHB tags: "cluster020,cluster050,cluster100,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.069 ethene ... N-methyl-2-propanimine 1.00 curve: 7.069 curve_name: ethene ... N-methyl-2-propanimine curve_x: 1.00 shortname: 7.069_ethene--Nmethyl2propanimine_1.00 geometry: NCIA_HB375x10:7.069_100 reference_value: -2.796 group: noHB tags: "cluster020,cluster050,cluster100,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.069 ethene ... N-methyl-2-propanimine 1.05 curve: 7.069 curve_name: ethene ... N-methyl-2-propanimine curve_x: 1.05 shortname: 7.069_ethene--Nmethyl2propanimine_1.05 geometry: NCIA_HB375x10:7.069_105 reference_value: -2.709 group: noHB tags: "cluster020,cluster050,cluster100,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.069 ethene ... N-methyl-2-propanimine 1.10 curve: 7.069 curve_name: ethene ... N-methyl-2-propanimine curve_x: 1.10 shortname: 7.069_ethene--Nmethyl2propanimine_1.10 geometry: NCIA_HB375x10:7.069_110 reference_value: -2.520 group: noHB tags: "cluster020,cluster050,cluster100,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.069 ethene ... N-methyl-2-propanimine 1.25 curve: 7.069 curve_name: ethene ... N-methyl-2-propanimine curve_x: 1.25 shortname: 7.069_ethene--Nmethyl2propanimine_1.25 geometry: NCIA_HB375x10:7.069_125 reference_value: -1.792 group: noHB tags: "cluster020,cluster050,cluster100,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.069 ethene ... N-methyl-2-propanimine 1.50 curve: 7.069 curve_name: ethene ... N-methyl-2-propanimine curve_x: 1.50 shortname: 7.069_ethene--Nmethyl2propanimine_1.50 geometry: NCIA_HB375x10:7.069_150 reference_value: -0.888 group: noHB tags: "cluster020,cluster050,cluster100,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.069 ethene ... N-methyl-2-propanimine 2.00 curve: 7.069 curve_name: ethene ... N-methyl-2-propanimine curve_x: 2.00 shortname: 7.069_ethene--Nmethyl2propanimine_2.00 geometry: NCIA_HB375x10:7.069_200 reference_value: -0.235 group: noHB tags: "cluster020,cluster050,cluster100,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.070 ethene ... N-methylacetamide 0.80 curve: 7.070 curve_name: ethene ... N-methylacetamide curve_x: 0.80 shortname: 7.070_ethene--Nmethylacetamide_0.80 geometry: NCIA_HB375x10:7.070_080 reference_value: 0.443 group: noHB tags: "s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.070 ethene ... N-methylacetamide 0.85 curve: 7.070 curve_name: ethene ... N-methylacetamide curve_x: 0.85 shortname: 7.070_ethene--Nmethylacetamide_0.85 geometry: NCIA_HB375x10:7.070_085 reference_value: -1.446 group: noHB tags: "s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.070 ethene ... N-methylacetamide 0.90 curve: 7.070 curve_name: ethene ... N-methylacetamide curve_x: 0.90 shortname: 7.070_ethene--Nmethylacetamide_0.90 geometry: NCIA_HB375x10:7.070_090 reference_value: -2.443 group: noHB tags: "s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.070 ethene ... N-methylacetamide 0.95 curve: 7.070 curve_name: ethene ... N-methylacetamide curve_x: 0.95 shortname: 7.070_ethene--Nmethylacetamide_0.95 geometry: NCIA_HB375x10:7.070_095 reference_value: -2.880 group: noHB tags: "s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.070 ethene ... N-methylacetamide 1.00 curve: 7.070 curve_name: ethene ... N-methylacetamide curve_x: 1.00 shortname: 7.070_ethene--Nmethylacetamide_1.00 geometry: NCIA_HB375x10:7.070_100 reference_value: -2.978 group: noHB tags: "s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.070 ethene ... N-methylacetamide 1.05 curve: 7.070 curve_name: ethene ... N-methylacetamide curve_x: 1.05 shortname: 7.070_ethene--Nmethylacetamide_1.05 geometry: NCIA_HB375x10:7.070_105 reference_value: -2.879 group: noHB tags: "s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.070 ethene ... N-methylacetamide 1.10 curve: 7.070 curve_name: ethene ... N-methylacetamide curve_x: 1.10 shortname: 7.070_ethene--Nmethylacetamide_1.10 geometry: NCIA_HB375x10:7.070_110 reference_value: -2.677 group: noHB tags: "s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.070 ethene ... N-methylacetamide 1.25 curve: 7.070 curve_name: ethene ... N-methylacetamide curve_x: 1.25 shortname: 7.070_ethene--Nmethylacetamide_1.25 geometry: NCIA_HB375x10:7.070_125 reference_value: -1.913 group: noHB tags: "s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.070 ethene ... N-methylacetamide 1.50 curve: 7.070 curve_name: ethene ... N-methylacetamide curve_x: 1.50 shortname: 7.070_ethene--Nmethylacetamide_1.50 geometry: NCIA_HB375x10:7.070_150 reference_value: -0.969 group: noHB tags: "s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.070 ethene ... N-methylacetamide 2.00 curve: 7.070 curve_name: ethene ... N-methylacetamide curve_x: 2.00 shortname: 7.070_ethene--Nmethylacetamide_2.00 geometry: NCIA_HB375x10:7.070_200 reference_value: -0.273 group: noHB tags: "s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.071 ethene ... phenol 0.80 curve: 7.071 curve_name: ethene ... phenol curve_x: 0.80 shortname: 7.071_ethene--phenol_0.80 geometry: NCIA_HB375x10:7.071_080 reference_value: -0.775 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.071 ethene ... phenol 0.85 curve: 7.071 curve_name: ethene ... phenol curve_x: 0.85 shortname: 7.071_ethene--phenol_0.85 geometry: NCIA_HB375x10:7.071_085 reference_value: -2.340 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.071 ethene ... phenol 0.90 curve: 7.071 curve_name: ethene ... phenol curve_x: 0.90 shortname: 7.071_ethene--phenol_0.90 geometry: NCIA_HB375x10:7.071_090 reference_value: -3.239 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.071 ethene ... phenol 0.95 curve: 7.071 curve_name: ethene ... phenol curve_x: 0.95 shortname: 7.071_ethene--phenol_0.95 geometry: NCIA_HB375x10:7.071_095 reference_value: -3.678 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.071 ethene ... phenol 1.00 curve: 7.071 curve_name: ethene ... phenol curve_x: 1.00 shortname: 7.071_ethene--phenol_1.00 geometry: NCIA_HB375x10:7.071_100 reference_value: -3.806 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.071 ethene ... phenol 1.05 curve: 7.071 curve_name: ethene ... phenol curve_x: 1.05 shortname: 7.071_ethene--phenol_1.05 geometry: NCIA_HB375x10:7.071_105 reference_value: -3.734 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.071 ethene ... phenol 1.10 curve: 7.071 curve_name: ethene ... phenol curve_x: 1.10 shortname: 7.071_ethene--phenol_1.10 geometry: NCIA_HB375x10:7.071_110 reference_value: -3.539 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.071 ethene ... phenol 1.25 curve: 7.071 curve_name: ethene ... phenol curve_x: 1.25 shortname: 7.071_ethene--phenol_1.25 geometry: NCIA_HB375x10:7.071_125 reference_value: -2.690 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.071 ethene ... phenol 1.50 curve: 7.071 curve_name: ethene ... phenol curve_x: 1.50 shortname: 7.071_ethene--phenol_1.50 geometry: NCIA_HB375x10:7.071_150 reference_value: -1.464 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.071 ethene ... phenol 2.00 curve: 7.071 curve_name: ethene ... phenol curve_x: 2.00 shortname: 7.071_ethene--phenol_2.00 geometry: NCIA_HB375x10:7.071_200 reference_value: -0.437 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.072 ethene ... pyridine 0.80 curve: 7.072 curve_name: ethene ... pyridine curve_x: 0.80 shortname: 7.072_ethene--pyridine_0.80 geometry: NCIA_HB375x10:7.072_080 reference_value: 0.677 group: noHB tags: "s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.072 ethene ... pyridine 0.85 curve: 7.072 curve_name: ethene ... pyridine curve_x: 0.85 shortname: 7.072_ethene--pyridine_0.85 geometry: NCIA_HB375x10:7.072_085 reference_value: -1.128 group: noHB tags: "s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.072 ethene ... pyridine 0.90 curve: 7.072 curve_name: ethene ... pyridine curve_x: 0.90 shortname: 7.072_ethene--pyridine_0.90 geometry: NCIA_HB375x10:7.072_090 reference_value: -2.073 group: noHB tags: "s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.072 ethene ... pyridine 0.95 curve: 7.072 curve_name: ethene ... pyridine curve_x: 0.95 shortname: 7.072_ethene--pyridine_0.95 geometry: NCIA_HB375x10:7.072_095 reference_value: -2.483 group: noHB tags: "s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.072 ethene ... pyridine 1.00 curve: 7.072 curve_name: ethene ... pyridine curve_x: 1.00 shortname: 7.072_ethene--pyridine_1.00 geometry: NCIA_HB375x10:7.072_100 reference_value: -2.573 group: noHB tags: "s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.072 ethene ... pyridine 1.05 curve: 7.072 curve_name: ethene ... pyridine curve_x: 1.05 shortname: 7.072_ethene--pyridine_1.05 geometry: NCIA_HB375x10:7.072_105 reference_value: -2.480 group: noHB tags: "s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.072 ethene ... pyridine 1.10 curve: 7.072 curve_name: ethene ... pyridine curve_x: 1.10 shortname: 7.072_ethene--pyridine_1.10 geometry: NCIA_HB375x10:7.072_110 reference_value: -2.292 group: noHB tags: "s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.072 ethene ... pyridine 1.25 curve: 7.072 curve_name: ethene ... pyridine curve_x: 1.25 shortname: 7.072_ethene--pyridine_1.25 geometry: NCIA_HB375x10:7.072_125 reference_value: -1.601 group: noHB tags: "s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.072 ethene ... pyridine 1.50 curve: 7.072 curve_name: ethene ... pyridine curve_x: 1.50 shortname: 7.072_ethene--pyridine_1.50 geometry: NCIA_HB375x10:7.072_150 reference_value: -0.783 group: noHB tags: "s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.072 ethene ... pyridine 2.00 curve: 7.072 curve_name: ethene ... pyridine curve_x: 2.00 shortname: 7.072_ethene--pyridine_2.00 geometry: NCIA_HB375x10:7.072_200 reference_value: -0.215 group: noHB tags: "s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.073 ethene ... trimethylamine 0.80 curve: 7.073 curve_name: ethene ... trimethylamine curve_x: 0.80 shortname: 7.073_ethene--trimethylamine_0.80 geometry: NCIA_HB375x10:7.073_080 reference_value: 0.483 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.073 ethene ... trimethylamine 0.85 curve: 7.073 curve_name: ethene ... trimethylamine curve_x: 0.85 shortname: 7.073_ethene--trimethylamine_0.85 geometry: NCIA_HB375x10:7.073_085 reference_value: -1.028 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.073 ethene ... trimethylamine 0.90 curve: 7.073 curve_name: ethene ... trimethylamine curve_x: 0.90 shortname: 7.073_ethene--trimethylamine_0.90 geometry: NCIA_HB375x10:7.073_090 reference_value: -1.862 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.073 ethene ... trimethylamine 0.95 curve: 7.073 curve_name: ethene ... trimethylamine curve_x: 0.95 shortname: 7.073_ethene--trimethylamine_0.95 geometry: NCIA_HB375x10:7.073_095 reference_value: -2.254 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.073 ethene ... trimethylamine 1.00 curve: 7.073 curve_name: ethene ... trimethylamine curve_x: 1.00 shortname: 7.073_ethene--trimethylamine_1.00 geometry: NCIA_HB375x10:7.073_100 reference_value: -2.370 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.073 ethene ... trimethylamine 1.05 curve: 7.073 curve_name: ethene ... trimethylamine curve_x: 1.05 shortname: 7.073_ethene--trimethylamine_1.05 geometry: NCIA_HB375x10:7.073_105 reference_value: -2.320 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.073 ethene ... trimethylamine 1.10 curve: 7.073 curve_name: ethene ... trimethylamine curve_x: 1.10 shortname: 7.073_ethene--trimethylamine_1.10 geometry: NCIA_HB375x10:7.073_110 reference_value: -2.176 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.073 ethene ... trimethylamine 1.25 curve: 7.073 curve_name: ethene ... trimethylamine curve_x: 1.25 shortname: 7.073_ethene--trimethylamine_1.25 geometry: NCIA_HB375x10:7.073_125 reference_value: -1.578 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.073 ethene ... trimethylamine 1.50 curve: 7.073 curve_name: ethene ... trimethylamine curve_x: 1.50 shortname: 7.073_ethene--trimethylamine_1.50 geometry: NCIA_HB375x10:7.073_150 reference_value: -0.796 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.073 ethene ... trimethylamine 2.00 curve: 7.073 curve_name: ethene ... trimethylamine curve_x: 2.00 shortname: 7.073_ethene--trimethylamine_2.00 geometry: NCIA_HB375x10:7.073_200 reference_value: -0.212 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.074 ethene ... water 0.80 curve: 7.074 curve_name: ethene ... water curve_x: 0.80 shortname: 7.074_ethene--water_0.80 geometry: NCIA_HB375x10:7.074_080 reference_value: 0.583 group: noHB tags: "s66mono,cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.074 ethene ... water 0.85 curve: 7.074 curve_name: ethene ... water curve_x: 0.85 shortname: 7.074_ethene--water_0.85 geometry: NCIA_HB375x10:7.074_085 reference_value: -1.048 group: noHB tags: "s66mono,cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.074 ethene ... water 0.90 curve: 7.074 curve_name: ethene ... water curve_x: 0.90 shortname: 7.074_ethene--water_0.90 geometry: NCIA_HB375x10:7.074_090 reference_value: -1.954 group: noHB tags: "s66mono,cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.074 ethene ... water 0.95 curve: 7.074 curve_name: ethene ... water curve_x: 0.95 shortname: 7.074_ethene--water_0.95 geometry: NCIA_HB375x10:7.074_095 reference_value: -2.389 group: noHB tags: "s66mono,cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.074 ethene ... water 1.00 curve: 7.074 curve_name: ethene ... water curve_x: 1.00 shortname: 7.074_ethene--water_1.00 geometry: NCIA_HB375x10:7.074_100 reference_value: -2.529 group: noHB tags: "s66mono,cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.074 ethene ... water 1.05 curve: 7.074 curve_name: ethene ... water curve_x: 1.05 shortname: 7.074_ethene--water_1.05 geometry: NCIA_HB375x10:7.074_105 reference_value: -2.490 group: noHB tags: "s66mono,cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.074 ethene ... water 1.10 curve: 7.074 curve_name: ethene ... water curve_x: 1.10 shortname: 7.074_ethene--water_1.10 geometry: NCIA_HB375x10:7.074_110 reference_value: -2.349 group: noHB tags: "s66mono,cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.074 ethene ... water 1.25 curve: 7.074 curve_name: ethene ... water curve_x: 1.25 shortname: 7.074_ethene--water_1.25 geometry: NCIA_HB375x10:7.074_125 reference_value: -1.738 group: noHB tags: "s66mono,cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.074 ethene ... water 1.50 curve: 7.074 curve_name: ethene ... water curve_x: 1.50 shortname: 7.074_ethene--water_1.50 geometry: NCIA_HB375x10:7.074_150 reference_value: -0.919 group: noHB tags: "s66mono,cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.074 ethene ... water 2.00 curve: 7.074 curve_name: ethene ... water curve_x: 2.00 shortname: 7.074_ethene--water_2.00 geometry: NCIA_HB375x10:7.074_200 reference_value: -0.284 group: noHB tags: "s66mono,cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.075 ethyne ... furan 0.80 curve: 7.075 curve_name: ethyne ... furan curve_x: 0.80 shortname: 7.075_ethyne--furan_0.80 geometry: NCIA_HB375x10:7.075_080 reference_value: 0.525 group: noHB tags: "cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.075 ethyne ... furan 0.85 curve: 7.075 curve_name: ethyne ... furan curve_x: 0.85 shortname: 7.075_ethyne--furan_0.85 geometry: NCIA_HB375x10:7.075_085 reference_value: -1.088 group: noHB tags: "cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.075 ethyne ... furan 0.90 curve: 7.075 curve_name: ethyne ... furan curve_x: 0.90 shortname: 7.075_ethyne--furan_0.90 geometry: NCIA_HB375x10:7.075_090 reference_value: -1.926 group: noHB tags: "cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.075 ethyne ... furan 0.95 curve: 7.075 curve_name: ethyne ... furan curve_x: 0.95 shortname: 7.075_ethyne--furan_0.95 geometry: NCIA_HB375x10:7.075_095 reference_value: -2.283 group: noHB tags: "cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.075 ethyne ... furan 1.00 curve: 7.075 curve_name: ethyne ... furan curve_x: 1.00 shortname: 7.075_ethyne--furan_1.00 geometry: NCIA_HB375x10:7.075_100 reference_value: -2.352 group: noHB tags: "cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.075 ethyne ... furan 1.05 curve: 7.075 curve_name: ethyne ... furan curve_x: 1.05 shortname: 7.075_ethyne--furan_1.05 geometry: NCIA_HB375x10:7.075_105 reference_value: -2.261 group: noHB tags: "cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.075 ethyne ... furan 1.10 curve: 7.075 curve_name: ethyne ... furan curve_x: 1.10 shortname: 7.075_ethyne--furan_1.10 geometry: NCIA_HB375x10:7.075_110 reference_value: -2.087 group: noHB tags: "cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.075 ethyne ... furan 1.25 curve: 7.075 curve_name: ethyne ... furan curve_x: 1.25 shortname: 7.075_ethyne--furan_1.25 geometry: NCIA_HB375x10:7.075_125 reference_value: -1.464 group: noHB tags: "cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.075 ethyne ... furan 1.50 curve: 7.075 curve_name: ethyne ... furan curve_x: 1.50 shortname: 7.075_ethyne--furan_1.50 geometry: NCIA_HB375x10:7.075_150 reference_value: -0.736 group: noHB tags: "cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.075 ethyne ... furan 2.00 curve: 7.075 curve_name: ethyne ... furan curve_x: 2.00 shortname: 7.075_ethyne--furan_2.00 geometry: NCIA_HB375x10:7.075_200 reference_value: -0.219 group: noHB tags: "cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.076 ethyne ... methylcyanate 0.80 curve: 7.076 curve_name: ethyne ... methylcyanate curve_x: 0.80 shortname: 7.076_ethyne--methylcyanate_0.80 geometry: NCIA_HB375x10:7.076_080 reference_value: -0.389 group: noHB tags: "cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.076 ethyne ... methylcyanate 0.85 curve: 7.076 curve_name: ethyne ... methylcyanate curve_x: 0.85 shortname: 7.076_ethyne--methylcyanate_0.85 geometry: NCIA_HB375x10:7.076_085 reference_value: -2.122 group: noHB tags: "cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.076 ethyne ... methylcyanate 0.90 curve: 7.076 curve_name: ethyne ... methylcyanate curve_x: 0.90 shortname: 7.076_ethyne--methylcyanate_0.90 geometry: NCIA_HB375x10:7.076_090 reference_value: -3.079 group: noHB tags: "cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.076 ethyne ... methylcyanate 0.95 curve: 7.076 curve_name: ethyne ... methylcyanate curve_x: 0.95 shortname: 7.076_ethyne--methylcyanate_0.95 geometry: NCIA_HB375x10:7.076_095 reference_value: -3.527 group: noHB tags: "cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.076 ethyne ... methylcyanate 1.00 curve: 7.076 curve_name: ethyne ... methylcyanate curve_x: 1.00 shortname: 7.076_ethyne--methylcyanate_1.00 geometry: NCIA_HB375x10:7.076_100 reference_value: -3.653 group: noHB tags: "cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.076 ethyne ... methylcyanate 1.05 curve: 7.076 curve_name: ethyne ... methylcyanate curve_x: 1.05 shortname: 7.076_ethyne--methylcyanate_1.05 geometry: NCIA_HB375x10:7.076_105 reference_value: -3.583 group: noHB tags: "cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.076 ethyne ... methylcyanate 1.10 curve: 7.076 curve_name: ethyne ... methylcyanate curve_x: 1.10 shortname: 7.076_ethyne--methylcyanate_1.10 geometry: NCIA_HB375x10:7.076_110 reference_value: -3.399 group: noHB tags: "cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.076 ethyne ... methylcyanate 1.25 curve: 7.076 curve_name: ethyne ... methylcyanate curve_x: 1.25 shortname: 7.076_ethyne--methylcyanate_1.25 geometry: NCIA_HB375x10:7.076_125 reference_value: -2.622 group: noHB tags: "cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.076 ethyne ... methylcyanate 1.50 curve: 7.076 curve_name: ethyne ... methylcyanate curve_x: 1.50 shortname: 7.076_ethyne--methylcyanate_1.50 geometry: NCIA_HB375x10:7.076_150 reference_value: -1.530 group: noHB tags: "cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.076 ethyne ... methylcyanate 2.00 curve: 7.076 curve_name: ethyne ... methylcyanate curve_x: 2.00 shortname: 7.076_ethyne--methylcyanate_2.00 geometry: NCIA_HB375x10:7.076_200 reference_value: -0.563 group: noHB tags: "cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.077 ethyne ... methylisocyanide 0.80 curve: 7.077 curve_name: ethyne ... methylisocyanide curve_x: 0.80 shortname: 7.077_ethyne--methylisocyanide_0.80 geometry: NCIA_HB375x10:7.077_080 reference_value: 0.863 group: noHB tags: "cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.077 ethyne ... methylisocyanide 0.85 curve: 7.077 curve_name: ethyne ... methylisocyanide curve_x: 0.85 shortname: 7.077_ethyne--methylisocyanide_0.85 geometry: NCIA_HB375x10:7.077_085 reference_value: -1.145 group: noHB tags: "cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.077 ethyne ... methylisocyanide 0.90 curve: 7.077 curve_name: ethyne ... methylisocyanide curve_x: 0.90 shortname: 7.077_ethyne--methylisocyanide_0.90 geometry: NCIA_HB375x10:7.077_090 reference_value: -2.196 group: noHB tags: "cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.077 ethyne ... methylisocyanide 0.95 curve: 7.077 curve_name: ethyne ... methylisocyanide curve_x: 0.95 shortname: 7.077_ethyne--methylisocyanide_0.95 geometry: NCIA_HB375x10:7.077_095 reference_value: -2.659 group: noHB tags: "cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.077 ethyne ... methylisocyanide 1.00 curve: 7.077 curve_name: ethyne ... methylisocyanide curve_x: 1.00 shortname: 7.077_ethyne--methylisocyanide_1.00 geometry: NCIA_HB375x10:7.077_100 reference_value: -2.775 group: noHB tags: "cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.077 ethyne ... methylisocyanide 1.05 curve: 7.077 curve_name: ethyne ... methylisocyanide curve_x: 1.05 shortname: 7.077_ethyne--methylisocyanide_1.05 geometry: NCIA_HB375x10:7.077_105 reference_value: -2.693 group: noHB tags: "cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.077 ethyne ... methylisocyanide 1.10 curve: 7.077 curve_name: ethyne ... methylisocyanide curve_x: 1.10 shortname: 7.077_ethyne--methylisocyanide_1.10 geometry: NCIA_HB375x10:7.077_110 reference_value: -2.509 group: noHB tags: "cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.077 ethyne ... methylisocyanide 1.25 curve: 7.077 curve_name: ethyne ... methylisocyanide curve_x: 1.25 shortname: 7.077_ethyne--methylisocyanide_1.25 geometry: NCIA_HB375x10:7.077_125 reference_value: -1.815 group: noHB tags: "cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.077 ethyne ... methylisocyanide 1.50 curve: 7.077 curve_name: ethyne ... methylisocyanide curve_x: 1.50 shortname: 7.077_ethyne--methylisocyanide_1.50 geometry: NCIA_HB375x10:7.077_150 reference_value: -0.967 group: noHB tags: "cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.077 ethyne ... methylisocyanide 2.00 curve: 7.077 curve_name: ethyne ... methylisocyanide curve_x: 2.00 shortname: 7.077_ethyne--methylisocyanide_2.00 geometry: NCIA_HB375x10:7.077_200 reference_value: -0.326 group: noHB tags: "cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.078 methane ... acetaldehyde 0.80 curve: 7.078 curve_name: methane ... acetaldehyde curve_x: 0.80 shortname: 7.078_methane--acetaldehyde_0.80 geometry: NCIA_HB375x10:7.078_080 reference_value: 0.643 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.078 methane ... acetaldehyde 0.85 curve: 7.078 curve_name: methane ... acetaldehyde curve_x: 0.85 shortname: 7.078_methane--acetaldehyde_0.85 geometry: NCIA_HB375x10:7.078_085 reference_value: -0.411 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.078 methane ... acetaldehyde 0.90 curve: 7.078 curve_name: methane ... acetaldehyde curve_x: 0.90 shortname: 7.078_methane--acetaldehyde_0.90 geometry: NCIA_HB375x10:7.078_090 reference_value: -0.934 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.078 methane ... acetaldehyde 0.95 curve: 7.078 curve_name: methane ... acetaldehyde curve_x: 0.95 shortname: 7.078_methane--acetaldehyde_0.95 geometry: NCIA_HB375x10:7.078_095 reference_value: -1.142 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.078 methane ... acetaldehyde 1.00 curve: 7.078 curve_name: methane ... acetaldehyde curve_x: 1.00 shortname: 7.078_methane--acetaldehyde_1.00 geometry: NCIA_HB375x10:7.078_100 reference_value: -1.172 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.078 methane ... acetaldehyde 1.05 curve: 7.078 curve_name: methane ... acetaldehyde curve_x: 1.05 shortname: 7.078_methane--acetaldehyde_1.05 geometry: NCIA_HB375x10:7.078_105 reference_value: -1.110 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.078 methane ... acetaldehyde 1.10 curve: 7.078 curve_name: methane ... acetaldehyde curve_x: 1.10 shortname: 7.078_methane--acetaldehyde_1.10 geometry: NCIA_HB375x10:7.078_110 reference_value: -1.004 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.078 methane ... acetaldehyde 1.25 curve: 7.078 curve_name: methane ... acetaldehyde curve_x: 1.25 shortname: 7.078_methane--acetaldehyde_1.25 geometry: NCIA_HB375x10:7.078_125 reference_value: -0.654 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.078 methane ... acetaldehyde 1.50 curve: 7.078 curve_name: methane ... acetaldehyde curve_x: 1.50 shortname: 7.078_methane--acetaldehyde_1.50 geometry: NCIA_HB375x10:7.078_150 reference_value: -0.288 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.078 methane ... acetaldehyde 2.00 curve: 7.078 curve_name: methane ... acetaldehyde curve_x: 2.00 shortname: 7.078_methane--acetaldehyde_2.00 geometry: NCIA_HB375x10:7.078_200 reference_value: -0.067 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.079 methane ... acetamide 0.80 curve: 7.079 curve_name: methane ... acetamide curve_x: 0.80 shortname: 7.079_methane--acetamide_0.80 geometry: NCIA_HB375x10:7.079_080 reference_value: 0.759 group: noHB tags: "s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.079 methane ... acetamide 0.85 curve: 7.079 curve_name: methane ... acetamide curve_x: 0.85 shortname: 7.079_methane--acetamide_0.85 geometry: NCIA_HB375x10:7.079_085 reference_value: -0.528 group: noHB tags: "s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.079 methane ... acetamide 0.90 curve: 7.079 curve_name: methane ... acetamide curve_x: 0.90 shortname: 7.079_methane--acetamide_0.90 geometry: NCIA_HB375x10:7.079_090 reference_value: -1.176 group: noHB tags: "s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.079 methane ... acetamide 0.95 curve: 7.079 curve_name: methane ... acetamide curve_x: 0.95 shortname: 7.079_methane--acetamide_0.95 geometry: NCIA_HB375x10:7.079_095 reference_value: -1.442 group: noHB tags: "s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.079 methane ... acetamide 1.00 curve: 7.079 curve_name: methane ... acetamide curve_x: 1.00 shortname: 7.079_methane--acetamide_1.00 geometry: NCIA_HB375x10:7.079_100 reference_value: -1.488 group: noHB tags: "s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.079 methane ... acetamide 1.05 curve: 7.079 curve_name: methane ... acetamide curve_x: 1.05 shortname: 7.079_methane--acetamide_1.05 geometry: NCIA_HB375x10:7.079_105 reference_value: -1.416 group: noHB tags: "s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.079 methane ... acetamide 1.10 curve: 7.079 curve_name: methane ... acetamide curve_x: 1.10 shortname: 7.079_methane--acetamide_1.10 geometry: NCIA_HB375x10:7.079_110 reference_value: -1.287 group: noHB tags: "s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.079 methane ... acetamide 1.25 curve: 7.079 curve_name: methane ... acetamide curve_x: 1.25 shortname: 7.079_methane--acetamide_1.25 geometry: NCIA_HB375x10:7.079_125 reference_value: -0.850 group: noHB tags: "s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.079 methane ... acetamide 1.50 curve: 7.079 curve_name: methane ... acetamide curve_x: 1.50 shortname: 7.079_methane--acetamide_1.50 geometry: NCIA_HB375x10:7.079_150 reference_value: -0.378 group: noHB tags: "s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.079 methane ... acetamide 2.00 curve: 7.079 curve_name: methane ... acetamide curve_x: 2.00 shortname: 7.079_methane--acetamide_2.00 geometry: NCIA_HB375x10:7.079_200 reference_value: -0.087 group: noHB tags: "s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.080 methane ... acetic acid 0.80 curve: 7.080 curve_name: methane ... acetic acid curve_x: 0.80 shortname: 7.080_methane--aceticacid_0.80 geometry: NCIA_HB375x10:7.080_080 reference_value: 0.869 group: noHB tags: "s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.080 methane ... acetic acid 0.85 curve: 7.080 curve_name: methane ... acetic acid curve_x: 0.85 shortname: 7.080_methane--aceticacid_0.85 geometry: NCIA_HB375x10:7.080_085 reference_value: -0.436 group: noHB tags: "s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.080 methane ... acetic acid 0.90 curve: 7.080 curve_name: methane ... acetic acid curve_x: 0.90 shortname: 7.080_methane--aceticacid_0.90 geometry: NCIA_HB375x10:7.080_090 reference_value: -1.079 group: noHB tags: "s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.080 methane ... acetic acid 0.95 curve: 7.080 curve_name: methane ... acetic acid curve_x: 0.95 shortname: 7.080_methane--aceticacid_0.95 geometry: NCIA_HB375x10:7.080_095 reference_value: -1.334 group: noHB tags: "s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.080 methane ... acetic acid 1.00 curve: 7.080 curve_name: methane ... acetic acid curve_x: 1.00 shortname: 7.080_methane--aceticacid_1.00 geometry: NCIA_HB375x10:7.080_100 reference_value: -1.370 group: noHB tags: "s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.080 methane ... acetic acid 1.05 curve: 7.080 curve_name: methane ... acetic acid curve_x: 1.05 shortname: 7.080_methane--aceticacid_1.05 geometry: NCIA_HB375x10:7.080_105 reference_value: -1.293 group: noHB tags: "s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.080 methane ... acetic acid 1.10 curve: 7.080 curve_name: methane ... acetic acid curve_x: 1.10 shortname: 7.080_methane--aceticacid_1.10 geometry: NCIA_HB375x10:7.080_110 reference_value: -1.164 group: noHB tags: "s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.080 methane ... acetic acid 1.25 curve: 7.080 curve_name: methane ... acetic acid curve_x: 1.25 shortname: 7.080_methane--aceticacid_1.25 geometry: NCIA_HB375x10:7.080_125 reference_value: -0.747 group: noHB tags: "s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.080 methane ... acetic acid 1.50 curve: 7.080 curve_name: methane ... acetic acid curve_x: 1.50 shortname: 7.080_methane--aceticacid_1.50 geometry: NCIA_HB375x10:7.080_150 reference_value: -0.318 group: noHB tags: "s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.080 methane ... acetic acid 2.00 curve: 7.080 curve_name: methane ... acetic acid curve_x: 2.00 shortname: 7.080_methane--aceticacid_2.00 geometry: NCIA_HB375x10:7.080_200 reference_value: -0.070 group: noHB tags: "s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.081 methane ... acetone 0.80 curve: 7.081 curve_name: methane ... acetone curve_x: 0.80 shortname: 7.081_methane--acetone_0.80 geometry: NCIA_HB375x10:7.081_080 reference_value: 0.712 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.081 methane ... acetone 0.85 curve: 7.081 curve_name: methane ... acetone curve_x: 0.85 shortname: 7.081_methane--acetone_0.85 geometry: NCIA_HB375x10:7.081_085 reference_value: -0.472 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.081 methane ... acetone 0.90 curve: 7.081 curve_name: methane ... acetone curve_x: 0.90 shortname: 7.081_methane--acetone_0.90 geometry: NCIA_HB375x10:7.081_090 reference_value: -1.076 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.081 methane ... acetone 0.95 curve: 7.081 curve_name: methane ... acetone curve_x: 0.95 shortname: 7.081_methane--acetone_0.95 geometry: NCIA_HB375x10:7.081_095 reference_value: -1.329 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.081 methane ... acetone 1.00 curve: 7.081 curve_name: methane ... acetone curve_x: 1.00 shortname: 7.081_methane--acetone_1.00 geometry: NCIA_HB375x10:7.081_100 reference_value: -1.378 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.081 methane ... acetone 1.05 curve: 7.081 curve_name: methane ... acetone curve_x: 1.05 shortname: 7.081_methane--acetone_1.05 geometry: NCIA_HB375x10:7.081_105 reference_value: -1.318 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.081 methane ... acetone 1.10 curve: 7.081 curve_name: methane ... acetone curve_x: 1.10 shortname: 7.081_methane--acetone_1.10 geometry: NCIA_HB375x10:7.081_110 reference_value: -1.203 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.081 methane ... acetone 1.25 curve: 7.081 curve_name: methane ... acetone curve_x: 1.25 shortname: 7.081_methane--acetone_1.25 geometry: NCIA_HB375x10:7.081_125 reference_value: -0.804 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.081 methane ... acetone 1.50 curve: 7.081 curve_name: methane ... acetone curve_x: 1.50 shortname: 7.081_methane--acetone_1.50 geometry: NCIA_HB375x10:7.081_150 reference_value: -0.366 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.081 methane ... acetone 2.00 curve: 7.081 curve_name: methane ... acetone curve_x: 2.00 shortname: 7.081_methane--acetone_2.00 geometry: NCIA_HB375x10:7.081_200 reference_value: -0.089 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.082 methane ... acetonitrile 0.80 curve: 7.082 curve_name: methane ... acetonitrile curve_x: 0.80 shortname: 7.082_methane--acetonitrile_0.80 geometry: NCIA_HB375x10:7.082_080 reference_value: 0.605 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.082 methane ... acetonitrile 0.85 curve: 7.082 curve_name: methane ... acetonitrile curve_x: 0.85 shortname: 7.082_methane--acetonitrile_0.85 geometry: NCIA_HB375x10:7.082_085 reference_value: -0.394 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.082 methane ... acetonitrile 0.90 curve: 7.082 curve_name: methane ... acetonitrile curve_x: 0.90 shortname: 7.082_methane--acetonitrile_0.90 geometry: NCIA_HB375x10:7.082_090 reference_value: -0.908 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.082 methane ... acetonitrile 0.95 curve: 7.082 curve_name: methane ... acetonitrile curve_x: 0.95 shortname: 7.082_methane--acetonitrile_0.95 geometry: NCIA_HB375x10:7.082_095 reference_value: -1.126 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.082 methane ... acetonitrile 1.00 curve: 7.082 curve_name: methane ... acetonitrile curve_x: 1.00 shortname: 7.082_methane--acetonitrile_1.00 geometry: NCIA_HB375x10:7.082_100 reference_value: -1.172 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.082 methane ... acetonitrile 1.05 curve: 7.082 curve_name: methane ... acetonitrile curve_x: 1.05 shortname: 7.082_methane--acetonitrile_1.05 geometry: NCIA_HB375x10:7.082_105 reference_value: -1.124 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.082 methane ... acetonitrile 1.10 curve: 7.082 curve_name: methane ... acetonitrile curve_x: 1.10 shortname: 7.082_methane--acetonitrile_1.10 geometry: NCIA_HB375x10:7.082_110 reference_value: -1.029 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.082 methane ... acetonitrile 1.25 curve: 7.082 curve_name: methane ... acetonitrile curve_x: 1.25 shortname: 7.082_methane--acetonitrile_1.25 geometry: NCIA_HB375x10:7.082_125 reference_value: -0.692 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.082 methane ... acetonitrile 1.50 curve: 7.082 curve_name: methane ... acetonitrile curve_x: 1.50 shortname: 7.082_methane--acetonitrile_1.50 geometry: NCIA_HB375x10:7.082_150 reference_value: -0.317 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.082 methane ... acetonitrile 2.00 curve: 7.082 curve_name: methane ... acetonitrile curve_x: 2.00 shortname: 7.082_methane--acetonitrile_2.00 geometry: NCIA_HB375x10:7.082_200 reference_value: -0.079 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.083 methane ... ammonia 0.80 curve: 7.083 curve_name: methane ... ammonia curve_x: 0.80 shortname: 7.083_methane--ammonia_0.80 geometry: NCIA_HB375x10:7.083_080 reference_value: 0.757 group: noHB tags: "cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.083 methane ... ammonia 0.85 curve: 7.083 curve_name: methane ... ammonia curve_x: 0.85 shortname: 7.083_methane--ammonia_0.85 geometry: NCIA_HB375x10:7.083_085 reference_value: -0.044 group: noHB tags: "cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.083 methane ... ammonia 0.90 curve: 7.083 curve_name: methane ... ammonia curve_x: 0.90 shortname: 7.083_methane--ammonia_0.90 geometry: NCIA_HB375x10:7.083_090 reference_value: -0.479 group: noHB tags: "cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.083 methane ... ammonia 0.95 curve: 7.083 curve_name: methane ... ammonia curve_x: 0.95 shortname: 7.083_methane--ammonia_0.95 geometry: NCIA_HB375x10:7.083_095 reference_value: -0.688 group: noHB tags: "cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.083 methane ... ammonia 1.00 curve: 7.083 curve_name: methane ... ammonia curve_x: 1.00 shortname: 7.083_methane--ammonia_1.00 geometry: NCIA_HB375x10:7.083_100 reference_value: -0.760 group: noHB tags: "cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.083 methane ... ammonia 1.05 curve: 7.083 curve_name: methane ... ammonia curve_x: 1.05 shortname: 7.083_methane--ammonia_1.05 geometry: NCIA_HB375x10:7.083_105 reference_value: -0.754 group: noHB tags: "cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.083 methane ... ammonia 1.10 curve: 7.083 curve_name: methane ... ammonia curve_x: 1.10 shortname: 7.083_methane--ammonia_1.10 geometry: NCIA_HB375x10:7.083_110 reference_value: -0.706 group: noHB tags: "cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.083 methane ... ammonia 1.25 curve: 7.083 curve_name: methane ... ammonia curve_x: 1.25 shortname: 7.083_methane--ammonia_1.25 geometry: NCIA_HB375x10:7.083_125 reference_value: -0.493 group: noHB tags: "cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.083 methane ... ammonia 1.50 curve: 7.083 curve_name: methane ... ammonia curve_x: 1.50 shortname: 7.083_methane--ammonia_1.50 geometry: NCIA_HB375x10:7.083_150 reference_value: -0.230 group: noHB tags: "cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.083 methane ... ammonia 2.00 curve: 7.083 curve_name: methane ... ammonia curve_x: 2.00 shortname: 7.083_methane--ammonia_2.00 geometry: NCIA_HB375x10:7.083_200 reference_value: -0.056 group: noHB tags: "cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.084 methane ... aniline 0.80 curve: 7.084 curve_name: methane ... aniline curve_x: 0.80 shortname: 7.084_methane--aniline_0.80 geometry: NCIA_HB375x10:7.084_080 reference_value: 1.545 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.084 methane ... aniline 0.85 curve: 7.084 curve_name: methane ... aniline curve_x: 0.85 shortname: 7.084_methane--aniline_0.85 geometry: NCIA_HB375x10:7.084_085 reference_value: -0.410 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.084 methane ... aniline 0.90 curve: 7.084 curve_name: methane ... aniline curve_x: 0.90 shortname: 7.084_methane--aniline_0.90 geometry: NCIA_HB375x10:7.084_090 reference_value: -1.396 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.084 methane ... aniline 0.95 curve: 7.084 curve_name: methane ... aniline curve_x: 0.95 shortname: 7.084_methane--aniline_0.95 geometry: NCIA_HB375x10:7.084_095 reference_value: -1.804 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.084 methane ... aniline 1.00 curve: 7.084 curve_name: methane ... aniline curve_x: 1.00 shortname: 7.084_methane--aniline_1.00 geometry: NCIA_HB375x10:7.084_100 reference_value: -1.883 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.084 methane ... aniline 1.05 curve: 7.084 curve_name: methane ... aniline curve_x: 1.05 shortname: 7.084_methane--aniline_1.05 geometry: NCIA_HB375x10:7.084_105 reference_value: -1.788 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.084 methane ... aniline 1.10 curve: 7.084 curve_name: methane ... aniline curve_x: 1.10 shortname: 7.084_methane--aniline_1.10 geometry: NCIA_HB375x10:7.084_110 reference_value: -1.613 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.084 methane ... aniline 1.25 curve: 7.084 curve_name: methane ... aniline curve_x: 1.25 shortname: 7.084_methane--aniline_1.25 geometry: NCIA_HB375x10:7.084_125 reference_value: -1.024 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.084 methane ... aniline 1.50 curve: 7.084 curve_name: methane ... aniline curve_x: 1.50 shortname: 7.084_methane--aniline_1.50 geometry: NCIA_HB375x10:7.084_150 reference_value: -0.424 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.084 methane ... aniline 2.00 curve: 7.084 curve_name: methane ... aniline curve_x: 2.00 shortname: 7.084_methane--aniline_2.00 geometry: NCIA_HB375x10:7.084_200 reference_value: -0.088 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.085 methane ... dimethylamine 0.80 curve: 7.085 curve_name: methane ... dimethylamine curve_x: 0.80 shortname: 7.085_methane--dimethylamine_0.80 geometry: NCIA_HB375x10:7.085_080 reference_value: 0.470 group: noHB tags: "cluster050,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.085 methane ... dimethylamine 0.85 curve: 7.085 curve_name: methane ... dimethylamine curve_x: 0.85 shortname: 7.085_methane--dimethylamine_0.85 geometry: NCIA_HB375x10:7.085_085 reference_value: -0.656 group: noHB tags: "cluster050,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.085 methane ... dimethylamine 0.90 curve: 7.085 curve_name: methane ... dimethylamine curve_x: 0.90 shortname: 7.085_methane--dimethylamine_0.90 geometry: NCIA_HB375x10:7.085_090 reference_value: -1.249 group: noHB tags: "cluster050,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.085 methane ... dimethylamine 0.95 curve: 7.085 curve_name: methane ... dimethylamine curve_x: 0.95 shortname: 7.085_methane--dimethylamine_0.95 geometry: NCIA_HB375x10:7.085_095 reference_value: -1.509 group: noHB tags: "cluster050,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.085 methane ... dimethylamine 1.00 curve: 7.085 curve_name: methane ... dimethylamine curve_x: 1.00 shortname: 7.085_methane--dimethylamine_1.00 geometry: NCIA_HB375x10:7.085_100 reference_value: -1.567 group: noHB tags: "cluster050,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.085 methane ... dimethylamine 1.05 curve: 7.085 curve_name: methane ... dimethylamine curve_x: 1.05 shortname: 7.085_methane--dimethylamine_1.05 geometry: NCIA_HB375x10:7.085_105 reference_value: -1.510 group: noHB tags: "cluster050,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.085 methane ... dimethylamine 1.10 curve: 7.085 curve_name: methane ... dimethylamine curve_x: 1.10 shortname: 7.085_methane--dimethylamine_1.10 geometry: NCIA_HB375x10:7.085_110 reference_value: -1.394 group: noHB tags: "cluster050,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.085 methane ... dimethylamine 1.25 curve: 7.085 curve_name: methane ... dimethylamine curve_x: 1.25 shortname: 7.085_methane--dimethylamine_1.25 geometry: NCIA_HB375x10:7.085_125 reference_value: -0.961 group: noHB tags: "cluster050,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.085 methane ... dimethylamine 1.50 curve: 7.085 curve_name: methane ... dimethylamine curve_x: 1.50 shortname: 7.085_methane--dimethylamine_1.50 geometry: NCIA_HB375x10:7.085_150 reference_value: -0.448 group: noHB tags: "cluster050,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.085 methane ... dimethylamine 2.00 curve: 7.085 curve_name: methane ... dimethylamine curve_x: 2.00 shortname: 7.085_methane--dimethylamine_2.00 geometry: NCIA_HB375x10:7.085_200 reference_value: -0.106 group: noHB tags: "cluster050,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.086 methane ... dimethylcarbonate 0.80 curve: 7.086 curve_name: methane ... dimethylcarbonate curve_x: 0.80 shortname: 7.086_methane--dimethylcarbonate_0.80 geometry: NCIA_HB375x10:7.086_080 reference_value: 1.037 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.086 methane ... dimethylcarbonate 0.85 curve: 7.086 curve_name: methane ... dimethylcarbonate curve_x: 0.85 shortname: 7.086_methane--dimethylcarbonate_0.85 geometry: NCIA_HB375x10:7.086_085 reference_value: -0.721 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.086 methane ... dimethylcarbonate 0.90 curve: 7.086 curve_name: methane ... dimethylcarbonate curve_x: 0.90 shortname: 7.086_methane--dimethylcarbonate_0.90 geometry: NCIA_HB375x10:7.086_090 reference_value: -1.572 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.086 methane ... dimethylcarbonate 0.95 curve: 7.086 curve_name: methane ... dimethylcarbonate curve_x: 0.95 shortname: 7.086_methane--dimethylcarbonate_0.95 geometry: NCIA_HB375x10:7.086_095 reference_value: -1.896 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.086 methane ... dimethylcarbonate 1.00 curve: 7.086 curve_name: methane ... dimethylcarbonate curve_x: 1.00 shortname: 7.086_methane--dimethylcarbonate_1.00 geometry: NCIA_HB375x10:7.086_100 reference_value: -1.927 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.086 methane ... dimethylcarbonate 1.05 curve: 7.086 curve_name: methane ... dimethylcarbonate curve_x: 1.05 shortname: 7.086_methane--dimethylcarbonate_1.05 geometry: NCIA_HB375x10:7.086_105 reference_value: -1.809 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.086 methane ... dimethylcarbonate 1.10 curve: 7.086 curve_name: methane ... dimethylcarbonate curve_x: 1.10 shortname: 7.086_methane--dimethylcarbonate_1.10 geometry: NCIA_HB375x10:7.086_110 reference_value: -1.622 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.086 methane ... dimethylcarbonate 1.25 curve: 7.086 curve_name: methane ... dimethylcarbonate curve_x: 1.25 shortname: 7.086_methane--dimethylcarbonate_1.25 geometry: NCIA_HB375x10:7.086_125 reference_value: -1.034 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.086 methane ... dimethylcarbonate 1.50 curve: 7.086 curve_name: methane ... dimethylcarbonate curve_x: 1.50 shortname: 7.086_methane--dimethylcarbonate_1.50 geometry: NCIA_HB375x10:7.086_150 reference_value: -0.439 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.086 methane ... dimethylcarbonate 2.00 curve: 7.086 curve_name: methane ... dimethylcarbonate curve_x: 2.00 shortname: 7.086_methane--dimethylcarbonate_2.00 geometry: NCIA_HB375x10:7.086_200 reference_value: -0.094 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.087 methane ... dimethyldiazene 0.80 curve: 7.087 curve_name: methane ... dimethyldiazene curve_x: 0.80 shortname: 7.087_methane--dimethyldiazene_0.80 geometry: NCIA_HB375x10:7.087_080 reference_value: 0.983 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.087 methane ... dimethyldiazene 0.85 curve: 7.087 curve_name: methane ... dimethyldiazene curve_x: 0.85 shortname: 7.087_methane--dimethyldiazene_0.85 geometry: NCIA_HB375x10:7.087_085 reference_value: -0.316 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.087 methane ... dimethyldiazene 0.90 curve: 7.087 curve_name: methane ... dimethyldiazene curve_x: 0.90 shortname: 7.087_methane--dimethyldiazene_0.90 geometry: NCIA_HB375x10:7.087_090 reference_value: -0.961 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.087 methane ... dimethyldiazene 0.95 curve: 7.087 curve_name: methane ... dimethyldiazene curve_x: 0.95 shortname: 7.087_methane--dimethyldiazene_0.95 geometry: NCIA_HB375x10:7.087_095 reference_value: -1.223 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.087 methane ... dimethyldiazene 1.00 curve: 7.087 curve_name: methane ... dimethyldiazene curve_x: 1.00 shortname: 7.087_methane--dimethyldiazene_1.00 geometry: NCIA_HB375x10:7.087_100 reference_value: -1.270 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.087 methane ... dimethyldiazene 1.05 curve: 7.087 curve_name: methane ... dimethyldiazene curve_x: 1.05 shortname: 7.087_methane--dimethyldiazene_1.05 geometry: NCIA_HB375x10:7.087_105 reference_value: -1.206 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.087 methane ... dimethyldiazene 1.10 curve: 7.087 curve_name: methane ... dimethyldiazene curve_x: 1.10 shortname: 7.087_methane--dimethyldiazene_1.10 geometry: NCIA_HB375x10:7.087_110 reference_value: -1.090 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.087 methane ... dimethyldiazene 1.25 curve: 7.087 curve_name: methane ... dimethyldiazene curve_x: 1.25 shortname: 7.087_methane--dimethyldiazene_1.25 geometry: NCIA_HB375x10:7.087_125 reference_value: -0.704 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.087 methane ... dimethyldiazene 1.50 curve: 7.087 curve_name: methane ... dimethyldiazene curve_x: 1.50 shortname: 7.087_methane--dimethyldiazene_1.50 geometry: NCIA_HB375x10:7.087_150 reference_value: -0.303 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.087 methane ... dimethyldiazene 2.00 curve: 7.087 curve_name: methane ... dimethyldiazene curve_x: 2.00 shortname: 7.087_methane--dimethyldiazene_2.00 geometry: NCIA_HB375x10:7.087_200 reference_value: -0.066 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.088 methane ... dimethylether 0.80 curve: 7.088 curve_name: methane ... dimethylether curve_x: 0.80 shortname: 7.088_methane--dimethylether_0.80 geometry: NCIA_HB375x10:7.088_080 reference_value: 0.422 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.088 methane ... dimethylether 0.85 curve: 7.088 curve_name: methane ... dimethylether curve_x: 0.85 shortname: 7.088_methane--dimethylether_0.85 geometry: NCIA_HB375x10:7.088_085 reference_value: -0.603 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.088 methane ... dimethylether 0.90 curve: 7.088 curve_name: methane ... dimethylether curve_x: 0.90 shortname: 7.088_methane--dimethylether_0.90 geometry: NCIA_HB375x10:7.088_090 reference_value: -1.126 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.088 methane ... dimethylether 0.95 curve: 7.088 curve_name: methane ... dimethylether curve_x: 0.95 shortname: 7.088_methane--dimethylether_0.95 geometry: NCIA_HB375x10:7.088_095 reference_value: -1.343 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.088 methane ... dimethylether 1.00 curve: 7.088 curve_name: methane ... dimethylether curve_x: 1.00 shortname: 7.088_methane--dimethylether_1.00 geometry: NCIA_HB375x10:7.088_100 reference_value: -1.379 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.088 methane ... dimethylether 1.05 curve: 7.088 curve_name: methane ... dimethylether curve_x: 1.05 shortname: 7.088_methane--dimethylether_1.05 geometry: NCIA_HB375x10:7.088_105 reference_value: -1.317 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.088 methane ... dimethylether 1.10 curve: 7.088 curve_name: methane ... dimethylether curve_x: 1.10 shortname: 7.088_methane--dimethylether_1.10 geometry: NCIA_HB375x10:7.088_110 reference_value: -1.205 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.088 methane ... dimethylether 1.25 curve: 7.088 curve_name: methane ... dimethylether curve_x: 1.25 shortname: 7.088_methane--dimethylether_1.25 geometry: NCIA_HB375x10:7.088_125 reference_value: -0.815 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.088 methane ... dimethylether 1.50 curve: 7.088 curve_name: methane ... dimethylether curve_x: 1.50 shortname: 7.088_methane--dimethylether_1.50 geometry: NCIA_HB375x10:7.088_150 reference_value: -0.375 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.088 methane ... dimethylether 2.00 curve: 7.088 curve_name: methane ... dimethylether curve_x: 2.00 shortname: 7.088_methane--dimethylether_2.00 geometry: NCIA_HB375x10:7.088_200 reference_value: -0.089 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.089 methane ... dimethylperoxide 0.80 curve: 7.089 curve_name: methane ... dimethylperoxide curve_x: 0.80 shortname: 7.089_methane--dimethylperoxide_0.80 geometry: NCIA_HB375x10:7.089_080 reference_value: 0.556 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.089 methane ... dimethylperoxide 0.85 curve: 7.089 curve_name: methane ... dimethylperoxide curve_x: 0.85 shortname: 7.089_methane--dimethylperoxide_0.85 geometry: NCIA_HB375x10:7.089_085 reference_value: -0.663 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.089 methane ... dimethylperoxide 0.90 curve: 7.089 curve_name: methane ... dimethylperoxide curve_x: 0.90 shortname: 7.089_methane--dimethylperoxide_0.90 geometry: NCIA_HB375x10:7.089_090 reference_value: -1.256 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.089 methane ... dimethylperoxide 0.95 curve: 7.089 curve_name: methane ... dimethylperoxide curve_x: 0.95 shortname: 7.089_methane--dimethylperoxide_0.95 geometry: NCIA_HB375x10:7.089_095 reference_value: -1.482 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.089 methane ... dimethylperoxide 1.00 curve: 7.089 curve_name: methane ... dimethylperoxide curve_x: 1.00 shortname: 7.089_methane--dimethylperoxide_1.00 geometry: NCIA_HB375x10:7.089_100 reference_value: -1.502 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.089 methane ... dimethylperoxide 1.05 curve: 7.089 curve_name: methane ... dimethylperoxide curve_x: 1.05 shortname: 7.089_methane--dimethylperoxide_1.05 geometry: NCIA_HB375x10:7.089_105 reference_value: -1.414 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.089 methane ... dimethylperoxide 1.10 curve: 7.089 curve_name: methane ... dimethylperoxide curve_x: 1.10 shortname: 7.089_methane--dimethylperoxide_1.10 geometry: NCIA_HB375x10:7.089_110 reference_value: -1.277 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.089 methane ... dimethylperoxide 1.25 curve: 7.089 curve_name: methane ... dimethylperoxide curve_x: 1.25 shortname: 7.089_methane--dimethylperoxide_1.25 geometry: NCIA_HB375x10:7.089_125 reference_value: -0.832 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.089 methane ... dimethylperoxide 1.50 curve: 7.089 curve_name: methane ... dimethylperoxide curve_x: 1.50 shortname: 7.089_methane--dimethylperoxide_1.50 geometry: NCIA_HB375x10:7.089_150 reference_value: -0.362 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.089 methane ... dimethylperoxide 2.00 curve: 7.089 curve_name: methane ... dimethylperoxide curve_x: 2.00 shortname: 7.089_methane--dimethylperoxide_2.00 geometry: NCIA_HB375x10:7.089_200 reference_value: -0.079 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.090 methane ... furan 0.80 curve: 7.090 curve_name: methane ... furan curve_x: 0.80 shortname: 7.090_methane--furan_0.80 geometry: NCIA_HB375x10:7.090_080 reference_value: 1.238 group: noHB tags: "cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.090 methane ... furan 0.85 curve: 7.090 curve_name: methane ... furan curve_x: 0.85 shortname: 7.090_methane--furan_0.85 geometry: NCIA_HB375x10:7.090_085 reference_value: -0.332 group: noHB tags: "cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.090 methane ... furan 0.90 curve: 7.090 curve_name: methane ... furan curve_x: 0.90 shortname: 7.090_methane--furan_0.90 geometry: NCIA_HB375x10:7.090_090 reference_value: -1.097 group: noHB tags: "cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.090 methane ... furan 0.95 curve: 7.090 curve_name: methane ... furan curve_x: 0.95 shortname: 7.090_methane--furan_0.95 geometry: NCIA_HB375x10:7.090_095 reference_value: -1.397 group: noHB tags: "cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.090 methane ... furan 1.00 curve: 7.090 curve_name: methane ... furan curve_x: 1.00 shortname: 7.090_methane--furan_1.00 geometry: NCIA_HB375x10:7.090_100 reference_value: -1.440 group: noHB tags: "cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.090 methane ... furan 1.05 curve: 7.090 curve_name: methane ... furan curve_x: 1.05 shortname: 7.090_methane--furan_1.05 geometry: NCIA_HB375x10:7.090_105 reference_value: -1.353 group: noHB tags: "cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.090 methane ... furan 1.10 curve: 7.090 curve_name: methane ... furan curve_x: 1.10 shortname: 7.090_methane--furan_1.10 geometry: NCIA_HB375x10:7.090_110 reference_value: -1.209 group: noHB tags: "cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.090 methane ... furan 1.25 curve: 7.090 curve_name: methane ... furan curve_x: 1.25 shortname: 7.090_methane--furan_1.25 geometry: NCIA_HB375x10:7.090_125 reference_value: -0.752 group: noHB tags: "cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.090 methane ... furan 1.50 curve: 7.090 curve_name: methane ... furan curve_x: 1.50 shortname: 7.090_methane--furan_1.50 geometry: NCIA_HB375x10:7.090_150 reference_value: -0.305 group: noHB tags: "cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.090 methane ... furan 2.00 curve: 7.090 curve_name: methane ... furan curve_x: 2.00 shortname: 7.090_methane--furan_2.00 geometry: NCIA_HB375x10:7.090_200 reference_value: -0.063 group: noHB tags: "cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.091 methane ... methanol 0.80 curve: 7.091 curve_name: methane ... methanol curve_x: 0.80 shortname: 7.091_methane--methanol_0.80 geometry: NCIA_HB375x10:7.091_080 reference_value: 0.160 group: noHB tags: "s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.091 methane ... methanol 0.85 curve: 7.091 curve_name: methane ... methanol curve_x: 0.85 shortname: 7.091_methane--methanol_0.85 geometry: NCIA_HB375x10:7.091_085 reference_value: -0.663 group: noHB tags: "s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.091 methane ... methanol 0.90 curve: 7.091 curve_name: methane ... methanol curve_x: 0.90 shortname: 7.091_methane--methanol_0.90 geometry: NCIA_HB375x10:7.091_090 reference_value: -1.094 group: noHB tags: "s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.091 methane ... methanol 0.95 curve: 7.091 curve_name: methane ... methanol curve_x: 0.95 shortname: 7.091_methane--methanol_0.95 geometry: NCIA_HB375x10:7.091_095 reference_value: -1.280 group: noHB tags: "s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.091 methane ... methanol 1.00 curve: 7.091 curve_name: methane ... methanol curve_x: 1.00 shortname: 7.091_methane--methanol_1.00 geometry: NCIA_HB375x10:7.091_100 reference_value: -1.316 group: noHB tags: "s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.091 methane ... methanol 1.05 curve: 7.091 curve_name: methane ... methanol curve_x: 1.05 shortname: 7.091_methane--methanol_1.05 geometry: NCIA_HB375x10:7.091_105 reference_value: -1.266 group: noHB tags: "s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.091 methane ... methanol 1.10 curve: 7.091 curve_name: methane ... methanol curve_x: 1.10 shortname: 7.091_methane--methanol_1.10 geometry: NCIA_HB375x10:7.091_110 reference_value: -1.170 group: noHB tags: "s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.091 methane ... methanol 1.25 curve: 7.091 curve_name: methane ... methanol curve_x: 1.25 shortname: 7.091_methane--methanol_1.25 geometry: NCIA_HB375x10:7.091_125 reference_value: -0.820 group: noHB tags: "s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.091 methane ... methanol 1.50 curve: 7.091 curve_name: methane ... methanol curve_x: 1.50 shortname: 7.091_methane--methanol_1.50 geometry: NCIA_HB375x10:7.091_150 reference_value: -0.398 group: noHB tags: "s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.091 methane ... methanol 2.00 curve: 7.091 curve_name: methane ... methanol curve_x: 2.00 shortname: 7.091_methane--methanol_2.00 geometry: NCIA_HB375x10:7.091_200 reference_value: -0.104 group: noHB tags: "s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.092 methane ... methylacetate 0.80 curve: 7.092 curve_name: methane ... methylacetate curve_x: 0.80 shortname: 7.092_methane--methylacetate_0.80 geometry: NCIA_HB375x10:7.092_080 reference_value: 1.051 group: noHB tags: "cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.092 methane ... methylacetate 0.85 curve: 7.092 curve_name: methane ... methylacetate curve_x: 0.85 shortname: 7.092_methane--methylacetate_0.85 geometry: NCIA_HB375x10:7.092_085 reference_value: -0.564 group: noHB tags: "cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.092 methane ... methylacetate 0.90 curve: 7.092 curve_name: methane ... methylacetate curve_x: 0.90 shortname: 7.092_methane--methylacetate_0.90 geometry: NCIA_HB375x10:7.092_090 reference_value: -1.356 group: noHB tags: "cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.092 methane ... methylacetate 0.95 curve: 7.092 curve_name: methane ... methylacetate curve_x: 0.95 shortname: 7.092_methane--methylacetate_0.95 geometry: NCIA_HB375x10:7.092_095 reference_value: -1.666 group: noHB tags: "cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.092 methane ... methylacetate 1.00 curve: 7.092 curve_name: methane ... methylacetate curve_x: 1.00 shortname: 7.092_methane--methylacetate_1.00 geometry: NCIA_HB375x10:7.092_100 reference_value: -1.709 group: noHB tags: "cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.092 methane ... methylacetate 1.05 curve: 7.092 curve_name: methane ... methylacetate curve_x: 1.05 shortname: 7.092_methane--methylacetate_1.05 geometry: NCIA_HB375x10:7.092_105 reference_value: -1.612 group: noHB tags: "cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.092 methane ... methylacetate 1.10 curve: 7.092 curve_name: methane ... methylacetate curve_x: 1.10 shortname: 7.092_methane--methylacetate_1.10 geometry: NCIA_HB375x10:7.092_110 reference_value: -1.451 group: noHB tags: "cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.092 methane ... methylacetate 1.25 curve: 7.092 curve_name: methane ... methylacetate curve_x: 1.25 shortname: 7.092_methane--methylacetate_1.25 geometry: NCIA_HB375x10:7.092_125 reference_value: -0.932 group: noHB tags: "cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.092 methane ... methylacetate 1.50 curve: 7.092 curve_name: methane ... methylacetate curve_x: 1.50 shortname: 7.092_methane--methylacetate_1.50 geometry: NCIA_HB375x10:7.092_150 reference_value: -0.398 group: noHB tags: "cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.092 methane ... methylacetate 2.00 curve: 7.092 curve_name: methane ... methylacetate curve_x: 2.00 shortname: 7.092_methane--methylacetate_2.00 geometry: NCIA_HB375x10:7.092_200 reference_value: -0.086 group: noHB tags: "cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.093 methane ... methylamine 0.80 curve: 7.093 curve_name: methane ... methylamine curve_x: 0.80 shortname: 7.093_methane--methylamine_0.80 geometry: NCIA_HB375x10:7.093_080 reference_value: 0.659 group: noHB tags: "s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.093 methane ... methylamine 0.85 curve: 7.093 curve_name: methane ... methylamine curve_x: 0.85 shortname: 7.093_methane--methylamine_0.85 geometry: NCIA_HB375x10:7.093_085 reference_value: -0.379 group: noHB tags: "s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.093 methane ... methylamine 0.90 curve: 7.093 curve_name: methane ... methylamine curve_x: 0.90 shortname: 7.093_methane--methylamine_0.90 geometry: NCIA_HB375x10:7.093_090 reference_value: -0.921 group: noHB tags: "s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.093 methane ... methylamine 0.95 curve: 7.093 curve_name: methane ... methylamine curve_x: 0.95 shortname: 7.093_methane--methylamine_0.95 geometry: NCIA_HB375x10:7.093_095 reference_value: -1.161 group: noHB tags: "s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.093 methane ... methylamine 1.00 curve: 7.093 curve_name: methane ... methylamine curve_x: 1.00 shortname: 7.093_methane--methylamine_1.00 geometry: NCIA_HB375x10:7.093_100 reference_value: -1.221 group: noHB tags: "s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.093 methane ... methylamine 1.05 curve: 7.093 curve_name: methane ... methylamine curve_x: 1.05 shortname: 7.093_methane--methylamine_1.05 geometry: NCIA_HB375x10:7.093_105 reference_value: -1.179 group: noHB tags: "s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.093 methane ... methylamine 1.10 curve: 7.093 curve_name: methane ... methylamine curve_x: 1.10 shortname: 7.093_methane--methylamine_1.10 geometry: NCIA_HB375x10:7.093_110 reference_value: -1.086 group: noHB tags: "s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.093 methane ... methylamine 1.25 curve: 7.093 curve_name: methane ... methylamine curve_x: 1.25 shortname: 7.093_methane--methylamine_1.25 geometry: NCIA_HB375x10:7.093_125 reference_value: -0.739 group: noHB tags: "s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.093 methane ... methylamine 1.50 curve: 7.093 curve_name: methane ... methylamine curve_x: 1.50 shortname: 7.093_methane--methylamine_1.50 geometry: NCIA_HB375x10:7.093_150 reference_value: -0.337 group: noHB tags: "s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.093 methane ... methylamine 2.00 curve: 7.093 curve_name: methane ... methylamine curve_x: 2.00 shortname: 7.093_methane--methylamine_2.00 geometry: NCIA_HB375x10:7.093_200 reference_value: -0.078 group: noHB tags: "s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.094 methane ... methylazide 0.80 curve: 7.094 curve_name: methane ... methylazide curve_x: 0.80 shortname: 7.094_methane--methylazide_0.80 geometry: NCIA_HB375x10:7.094_080 reference_value: 0.669 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.094 methane ... methylazide 0.85 curve: 7.094 curve_name: methane ... methylazide curve_x: 0.85 shortname: 7.094_methane--methylazide_0.85 geometry: NCIA_HB375x10:7.094_085 reference_value: -0.600 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.094 methane ... methylazide 0.90 curve: 7.094 curve_name: methane ... methylazide curve_x: 0.90 shortname: 7.094_methane--methylazide_0.90 geometry: NCIA_HB375x10:7.094_090 reference_value: -1.223 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.094 methane ... methylazide 0.95 curve: 7.094 curve_name: methane ... methylazide curve_x: 0.95 shortname: 7.094_methane--methylazide_0.95 geometry: NCIA_HB375x10:7.094_095 reference_value: -1.464 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.094 methane ... methylazide 1.00 curve: 7.094 curve_name: methane ... methylazide curve_x: 1.00 shortname: 7.094_methane--methylazide_1.00 geometry: NCIA_HB375x10:7.094_100 reference_value: -1.491 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.094 methane ... methylazide 1.05 curve: 7.094 curve_name: methane ... methylazide curve_x: 1.05 shortname: 7.094_methane--methylazide_1.05 geometry: NCIA_HB375x10:7.094_105 reference_value: -1.406 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.094 methane ... methylazide 1.10 curve: 7.094 curve_name: methane ... methylazide curve_x: 1.10 shortname: 7.094_methane--methylazide_1.10 geometry: NCIA_HB375x10:7.094_110 reference_value: -1.269 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.094 methane ... methylazide 1.25 curve: 7.094 curve_name: methane ... methylazide curve_x: 1.25 shortname: 7.094_methane--methylazide_1.25 geometry: NCIA_HB375x10:7.094_125 reference_value: -0.825 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.094 methane ... methylazide 1.50 curve: 7.094 curve_name: methane ... methylazide curve_x: 1.50 shortname: 7.094_methane--methylazide_1.50 geometry: NCIA_HB375x10:7.094_150 reference_value: -0.362 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.094 methane ... methylazide 2.00 curve: 7.094 curve_name: methane ... methylazide curve_x: 2.00 shortname: 7.094_methane--methylazide_2.00 geometry: NCIA_HB375x10:7.094_200 reference_value: -0.082 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.095 methane ... methylcyanate 0.80 curve: 7.095 curve_name: methane ... methylcyanate curve_x: 0.80 shortname: 7.095_methane--methylcyanate_0.80 geometry: NCIA_HB375x10:7.095_080 reference_value: 0.483 group: noHB tags: "cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.095 methane ... methylcyanate 0.85 curve: 7.095 curve_name: methane ... methylcyanate curve_x: 0.85 shortname: 7.095_methane--methylcyanate_0.85 geometry: NCIA_HB375x10:7.095_085 reference_value: -0.655 group: noHB tags: "cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.095 methane ... methylcyanate 0.90 curve: 7.095 curve_name: methane ... methylcyanate curve_x: 0.90 shortname: 7.095_methane--methylcyanate_0.90 geometry: NCIA_HB375x10:7.095_090 reference_value: -1.232 group: noHB tags: "cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.095 methane ... methylcyanate 0.95 curve: 7.095 curve_name: methane ... methylcyanate curve_x: 0.95 shortname: 7.095_methane--methylcyanate_0.95 geometry: NCIA_HB375x10:7.095_095 reference_value: -1.468 group: noHB tags: "cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.095 methane ... methylcyanate 1.00 curve: 7.095 curve_name: methane ... methylcyanate curve_x: 1.00 shortname: 7.095_methane--methylcyanate_1.00 geometry: NCIA_HB375x10:7.095_100 reference_value: -1.505 group: noHB tags: "cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.095 methane ... methylcyanate 1.05 curve: 7.095 curve_name: methane ... methylcyanate curve_x: 1.05 shortname: 7.095_methane--methylcyanate_1.05 geometry: NCIA_HB375x10:7.095_105 reference_value: -1.435 group: noHB tags: "cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.095 methane ... methylcyanate 1.10 curve: 7.095 curve_name: methane ... methylcyanate curve_x: 1.10 shortname: 7.095_methane--methylcyanate_1.10 geometry: NCIA_HB375x10:7.095_110 reference_value: -1.310 group: noHB tags: "cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.095 methane ... methylcyanate 1.25 curve: 7.095 curve_name: methane ... methylcyanate curve_x: 1.25 shortname: 7.095_methane--methylcyanate_1.25 geometry: NCIA_HB375x10:7.095_125 reference_value: -0.885 group: noHB tags: "cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.095 methane ... methylcyanate 1.50 curve: 7.095 curve_name: methane ... methylcyanate curve_x: 1.50 shortname: 7.095_methane--methylcyanate_1.50 geometry: NCIA_HB375x10:7.095_150 reference_value: -0.409 group: noHB tags: "cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.095 methane ... methylcyanate 2.00 curve: 7.095 curve_name: methane ... methylcyanate curve_x: 2.00 shortname: 7.095_methane--methylcyanate_2.00 geometry: NCIA_HB375x10:7.095_200 reference_value: -0.101 group: noHB tags: "cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.096 methane ... methylisocyanide 0.80 curve: 7.096 curve_name: methane ... methylisocyanide curve_x: 0.80 shortname: 7.096_methane--methylisocyanide_0.80 geometry: NCIA_HB375x10:7.096_080 reference_value: 0.647 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.096 methane ... methylisocyanide 0.85 curve: 7.096 curve_name: methane ... methylisocyanide curve_x: 0.85 shortname: 7.096_methane--methylisocyanide_0.85 geometry: NCIA_HB375x10:7.096_085 reference_value: -0.361 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.096 methane ... methylisocyanide 0.90 curve: 7.096 curve_name: methane ... methylisocyanide curve_x: 0.90 shortname: 7.096_methane--methylisocyanide_0.90 geometry: NCIA_HB375x10:7.096_090 reference_value: -0.877 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.096 methane ... methylisocyanide 0.95 curve: 7.096 curve_name: methane ... methylisocyanide curve_x: 0.95 shortname: 7.096_methane--methylisocyanide_0.95 geometry: NCIA_HB375x10:7.096_095 reference_value: -1.097 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.096 methane ... methylisocyanide 1.00 curve: 7.096 curve_name: methane ... methylisocyanide curve_x: 1.00 shortname: 7.096_methane--methylisocyanide_1.00 geometry: NCIA_HB375x10:7.096_100 reference_value: -1.145 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.096 methane ... methylisocyanide 1.05 curve: 7.096 curve_name: methane ... methylisocyanide curve_x: 1.05 shortname: 7.096_methane--methylisocyanide_1.05 geometry: NCIA_HB375x10:7.096_105 reference_value: -1.098 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.096 methane ... methylisocyanide 1.10 curve: 7.096 curve_name: methane ... methylisocyanide curve_x: 1.10 shortname: 7.096_methane--methylisocyanide_1.10 geometry: NCIA_HB375x10:7.096_110 reference_value: -1.006 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.096 methane ... methylisocyanide 1.25 curve: 7.096 curve_name: methane ... methylisocyanide curve_x: 1.25 shortname: 7.096_methane--methylisocyanide_1.25 geometry: NCIA_HB375x10:7.096_125 reference_value: -0.677 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.096 methane ... methylisocyanide 1.50 curve: 7.096 curve_name: methane ... methylisocyanide curve_x: 1.50 shortname: 7.096_methane--methylisocyanide_1.50 geometry: NCIA_HB375x10:7.096_150 reference_value: -0.311 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.096 methane ... methylisocyanide 2.00 curve: 7.096 curve_name: methane ... methylisocyanide curve_x: 2.00 shortname: 7.096_methane--methylisocyanide_2.00 geometry: NCIA_HB375x10:7.096_200 reference_value: -0.077 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.097 methane ... nitromethane 0.80 curve: 7.097 curve_name: methane ... nitromethane curve_x: 0.80 shortname: 7.097_methane--nitromethane_0.80 geometry: NCIA_HB375x10:7.097_080 reference_value: 0.471 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.097 methane ... nitromethane 0.85 curve: 7.097 curve_name: methane ... nitromethane curve_x: 0.85 shortname: 7.097_methane--nitromethane_0.85 geometry: NCIA_HB375x10:7.097_085 reference_value: -0.804 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.097 methane ... nitromethane 0.90 curve: 7.097 curve_name: methane ... nitromethane curve_x: 0.90 shortname: 7.097_methane--nitromethane_0.90 geometry: NCIA_HB375x10:7.097_090 reference_value: -1.416 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.097 methane ... nitromethane 0.95 curve: 7.097 curve_name: methane ... nitromethane curve_x: 0.95 shortname: 7.097_methane--nitromethane_0.95 geometry: NCIA_HB375x10:7.097_095 reference_value: -1.638 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.097 methane ... nitromethane 1.00 curve: 7.097 curve_name: methane ... nitromethane curve_x: 1.00 shortname: 7.097_methane--nitromethane_1.00 geometry: NCIA_HB375x10:7.097_100 reference_value: -1.644 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.097 methane ... nitromethane 1.05 curve: 7.097 curve_name: methane ... nitromethane curve_x: 1.05 shortname: 7.097_methane--nitromethane_1.05 geometry: NCIA_HB375x10:7.097_105 reference_value: -1.538 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.097 methane ... nitromethane 1.10 curve: 7.097 curve_name: methane ... nitromethane curve_x: 1.10 shortname: 7.097_methane--nitromethane_1.10 geometry: NCIA_HB375x10:7.097_110 reference_value: -1.382 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.097 methane ... nitromethane 1.25 curve: 7.097 curve_name: methane ... nitromethane curve_x: 1.25 shortname: 7.097_methane--nitromethane_1.25 geometry: NCIA_HB375x10:7.097_125 reference_value: -0.896 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.097 methane ... nitromethane 1.50 curve: 7.097 curve_name: methane ... nitromethane curve_x: 1.50 shortname: 7.097_methane--nitromethane_1.50 geometry: NCIA_HB375x10:7.097_150 reference_value: -0.396 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.097 methane ... nitromethane 2.00 curve: 7.097 curve_name: methane ... nitromethane curve_x: 2.00 shortname: 7.097_methane--nitromethane_2.00 geometry: NCIA_HB375x10:7.097_200 reference_value: -0.092 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.098 methane ... nitrosomethane 0.80 curve: 7.098 curve_name: methane ... nitrosomethane curve_x: 0.80 shortname: 7.098_methane--nitrosomethane_0.80 geometry: NCIA_HB375x10:7.098_080 reference_value: 0.569 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.098 methane ... nitrosomethane 0.85 curve: 7.098 curve_name: methane ... nitrosomethane curve_x: 0.85 shortname: 7.098_methane--nitrosomethane_0.85 geometry: NCIA_HB375x10:7.098_085 reference_value: -0.418 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.098 methane ... nitrosomethane 0.90 curve: 7.098 curve_name: methane ... nitrosomethane curve_x: 0.90 shortname: 7.098_methane--nitrosomethane_0.90 geometry: NCIA_HB375x10:7.098_090 reference_value: -0.894 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.098 methane ... nitrosomethane 0.95 curve: 7.098 curve_name: methane ... nitrosomethane curve_x: 0.95 shortname: 7.098_methane--nitrosomethane_0.95 geometry: NCIA_HB375x10:7.098_095 reference_value: -1.073 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.098 methane ... nitrosomethane 1.00 curve: 7.098 curve_name: methane ... nitrosomethane curve_x: 1.00 shortname: 7.098_methane--nitrosomethane_1.00 geometry: NCIA_HB375x10:7.098_100 reference_value: -1.088 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.098 methane ... nitrosomethane 1.05 curve: 7.098 curve_name: methane ... nitrosomethane curve_x: 1.05 shortname: 7.098_methane--nitrosomethane_1.05 geometry: NCIA_HB375x10:7.098_105 reference_value: -1.020 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.098 methane ... nitrosomethane 1.10 curve: 7.098 curve_name: methane ... nitrosomethane curve_x: 1.10 shortname: 7.098_methane--nitrosomethane_1.10 geometry: NCIA_HB375x10:7.098_110 reference_value: -0.914 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.098 methane ... nitrosomethane 1.25 curve: 7.098 curve_name: methane ... nitrosomethane curve_x: 1.25 shortname: 7.098_methane--nitrosomethane_1.25 geometry: NCIA_HB375x10:7.098_125 reference_value: -0.583 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.098 methane ... nitrosomethane 1.50 curve: 7.098 curve_name: methane ... nitrosomethane curve_x: 1.50 shortname: 7.098_methane--nitrosomethane_1.50 geometry: NCIA_HB375x10:7.098_150 reference_value: -0.249 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.098 methane ... nitrosomethane 2.00 curve: 7.098 curve_name: methane ... nitrosomethane curve_x: 2.00 shortname: 7.098_methane--nitrosomethane_2.00 geometry: NCIA_HB375x10:7.098_200 reference_value: -0.056 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.099 methane ... N-methyl-2-propanimine 0.80 curve: 7.099 curve_name: methane ... N-methyl-2-propanimine curve_x: 0.80 shortname: 7.099_methane--Nmethyl2propanimine_0.80 geometry: NCIA_HB375x10:7.099_080 reference_value: 1.049 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.099 methane ... N-methyl-2-propanimine 0.85 curve: 7.099 curve_name: methane ... N-methyl-2-propanimine curve_x: 0.85 shortname: 7.099_methane--Nmethyl2propanimine_0.85 geometry: NCIA_HB375x10:7.099_085 reference_value: -0.485 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.099 methane ... N-methyl-2-propanimine 0.90 curve: 7.099 curve_name: methane ... N-methyl-2-propanimine curve_x: 0.90 shortname: 7.099_methane--Nmethyl2propanimine_0.90 geometry: NCIA_HB375x10:7.099_090 reference_value: -1.268 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.099 methane ... N-methyl-2-propanimine 0.95 curve: 7.099 curve_name: methane ... N-methyl-2-propanimine curve_x: 0.95 shortname: 7.099_methane--Nmethyl2propanimine_0.95 geometry: NCIA_HB375x10:7.099_095 reference_value: -1.600 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.099 methane ... N-methyl-2-propanimine 1.00 curve: 7.099 curve_name: methane ... N-methyl-2-propanimine curve_x: 1.00 shortname: 7.099_methane--Nmethyl2propanimine_1.00 geometry: NCIA_HB375x10:7.099_100 reference_value: -1.669 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.099 methane ... N-methyl-2-propanimine 1.05 curve: 7.099 curve_name: methane ... N-methyl-2-propanimine curve_x: 1.05 shortname: 7.099_methane--Nmethyl2propanimine_1.05 geometry: NCIA_HB375x10:7.099_105 reference_value: -1.597 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.099 methane ... N-methyl-2-propanimine 1.10 curve: 7.099 curve_name: methane ... N-methyl-2-propanimine curve_x: 1.10 shortname: 7.099_methane--Nmethyl2propanimine_1.10 geometry: NCIA_HB375x10:7.099_110 reference_value: -1.456 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.099 methane ... N-methyl-2-propanimine 1.25 curve: 7.099 curve_name: methane ... N-methyl-2-propanimine curve_x: 1.25 shortname: 7.099_methane--Nmethyl2propanimine_1.25 geometry: NCIA_HB375x10:7.099_125 reference_value: -0.962 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.099 methane ... N-methyl-2-propanimine 1.50 curve: 7.099 curve_name: methane ... N-methyl-2-propanimine curve_x: 1.50 shortname: 7.099_methane--Nmethyl2propanimine_1.50 geometry: NCIA_HB375x10:7.099_150 reference_value: -0.426 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.099 methane ... N-methyl-2-propanimine 2.00 curve: 7.099 curve_name: methane ... N-methyl-2-propanimine curve_x: 2.00 shortname: 7.099_methane--Nmethyl2propanimine_2.00 geometry: NCIA_HB375x10:7.099_200 reference_value: -0.097 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.100 methane ... N-methylacetamide 0.80 curve: 7.100 curve_name: methane ... N-methylacetamide curve_x: 0.80 shortname: 7.100_methane--Nmethylacetamide_0.80 geometry: NCIA_HB375x10:7.100_080 reference_value: 0.630 group: noHB tags: "s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.100 methane ... N-methylacetamide 0.85 curve: 7.100 curve_name: methane ... N-methylacetamide curve_x: 0.85 shortname: 7.100_methane--Nmethylacetamide_0.85 geometry: NCIA_HB375x10:7.100_085 reference_value: -0.727 group: noHB tags: "s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.100 methane ... N-methylacetamide 0.90 curve: 7.100 curve_name: methane ... N-methylacetamide curve_x: 0.90 shortname: 7.100_methane--Nmethylacetamide_0.90 geometry: NCIA_HB375x10:7.100_090 reference_value: -1.422 group: noHB tags: "s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.100 methane ... N-methylacetamide 0.95 curve: 7.100 curve_name: methane ... N-methylacetamide curve_x: 0.95 shortname: 7.100_methane--Nmethylacetamide_0.95 geometry: NCIA_HB375x10:7.100_095 reference_value: -1.712 group: noHB tags: "s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.100 methane ... N-methylacetamide 1.00 curve: 7.100 curve_name: methane ... N-methylacetamide curve_x: 1.00 shortname: 7.100_methane--Nmethylacetamide_1.00 geometry: NCIA_HB375x10:7.100_100 reference_value: -1.765 group: noHB tags: "s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.100 methane ... N-methylacetamide 1.05 curve: 7.100 curve_name: methane ... N-methylacetamide curve_x: 1.05 shortname: 7.100_methane--Nmethylacetamide_1.05 geometry: NCIA_HB375x10:7.100_105 reference_value: -1.688 group: noHB tags: "s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.100 methane ... N-methylacetamide 1.10 curve: 7.100 curve_name: methane ... N-methylacetamide curve_x: 1.10 shortname: 7.100_methane--Nmethylacetamide_1.10 geometry: NCIA_HB375x10:7.100_110 reference_value: -1.547 group: noHB tags: "s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.100 methane ... N-methylacetamide 1.25 curve: 7.100 curve_name: methane ... N-methylacetamide curve_x: 1.25 shortname: 7.100_methane--Nmethylacetamide_1.25 geometry: NCIA_HB375x10:7.100_125 reference_value: -1.050 group: noHB tags: "s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.100 methane ... N-methylacetamide 1.50 curve: 7.100 curve_name: methane ... N-methylacetamide curve_x: 1.50 shortname: 7.100_methane--Nmethylacetamide_1.50 geometry: NCIA_HB375x10:7.100_150 reference_value: -0.487 group: noHB tags: "s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.100 methane ... N-methylacetamide 2.00 curve: 7.100 curve_name: methane ... N-methylacetamide curve_x: 2.00 shortname: 7.100_methane--Nmethylacetamide_2.00 geometry: NCIA_HB375x10:7.100_200 reference_value: -0.117 group: noHB tags: "s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.101 methane ... phenol 0.80 curve: 7.101 curve_name: methane ... phenol curve_x: 0.80 shortname: 7.101_methane--phenol_0.80 geometry: NCIA_HB375x10:7.101_080 reference_value: 1.667 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.101 methane ... phenol 0.85 curve: 7.101 curve_name: methane ... phenol curve_x: 0.85 shortname: 7.101_methane--phenol_0.85 geometry: NCIA_HB375x10:7.101_085 reference_value: -0.247 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.101 methane ... phenol 0.90 curve: 7.101 curve_name: methane ... phenol curve_x: 0.90 shortname: 7.101_methane--phenol_0.90 geometry: NCIA_HB375x10:7.101_090 reference_value: -1.208 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.101 methane ... phenol 0.95 curve: 7.101 curve_name: methane ... phenol curve_x: 0.95 shortname: 7.101_methane--phenol_0.95 geometry: NCIA_HB375x10:7.101_095 reference_value: -1.607 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.101 methane ... phenol 1.00 curve: 7.101 curve_name: methane ... phenol curve_x: 1.00 shortname: 7.101_methane--phenol_1.00 geometry: NCIA_HB375x10:7.101_100 reference_value: -1.688 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.101 methane ... phenol 1.05 curve: 7.101 curve_name: methane ... phenol curve_x: 1.05 shortname: 7.101_methane--phenol_1.05 geometry: NCIA_HB375x10:7.101_105 reference_value: -1.603 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.101 methane ... phenol 1.10 curve: 7.101 curve_name: methane ... phenol curve_x: 1.10 shortname: 7.101_methane--phenol_1.10 geometry: NCIA_HB375x10:7.101_110 reference_value: -1.442 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.101 methane ... phenol 1.25 curve: 7.101 curve_name: methane ... phenol curve_x: 1.25 shortname: 7.101_methane--phenol_1.25 geometry: NCIA_HB375x10:7.101_125 reference_value: -0.904 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.101 methane ... phenol 1.50 curve: 7.101 curve_name: methane ... phenol curve_x: 1.50 shortname: 7.101_methane--phenol_1.50 geometry: NCIA_HB375x10:7.101_150 reference_value: -0.369 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.101 methane ... phenol 2.00 curve: 7.101 curve_name: methane ... phenol curve_x: 2.00 shortname: 7.101_methane--phenol_2.00 geometry: NCIA_HB375x10:7.101_200 reference_value: -0.075 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.102 methane ... pyridine 0.80 curve: 7.102 curve_name: methane ... pyridine curve_x: 0.80 shortname: 7.102_methane--pyridine_0.80 geometry: NCIA_HB375x10:7.102_080 reference_value: 1.427 group: noHB tags: "s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.102 methane ... pyridine 0.85 curve: 7.102 curve_name: methane ... pyridine curve_x: 0.85 shortname: 7.102_methane--pyridine_0.85 geometry: NCIA_HB375x10:7.102_085 reference_value: -0.241 group: noHB tags: "s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.102 methane ... pyridine 0.90 curve: 7.102 curve_name: methane ... pyridine curve_x: 0.90 shortname: 7.102_methane--pyridine_0.90 geometry: NCIA_HB375x10:7.102_090 reference_value: -1.081 group: noHB tags: "s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.102 methane ... pyridine 0.95 curve: 7.102 curve_name: methane ... pyridine curve_x: 0.95 shortname: 7.102_methane--pyridine_0.95 geometry: NCIA_HB375x10:7.102_095 reference_value: -1.433 group: noHB tags: "s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.102 methane ... pyridine 1.00 curve: 7.102 curve_name: methane ... pyridine curve_x: 1.00 shortname: 7.102_methane--pyridine_1.00 geometry: NCIA_HB375x10:7.102_100 reference_value: -1.507 group: noHB tags: "s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.102 methane ... pyridine 1.05 curve: 7.102 curve_name: methane ... pyridine curve_x: 1.05 shortname: 7.102_methane--pyridine_1.05 geometry: NCIA_HB375x10:7.102_105 reference_value: -1.435 group: noHB tags: "s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.102 methane ... pyridine 1.10 curve: 7.102 curve_name: methane ... pyridine curve_x: 1.10 shortname: 7.102_methane--pyridine_1.10 geometry: NCIA_HB375x10:7.102_110 reference_value: -1.296 group: noHB tags: "s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.102 methane ... pyridine 1.25 curve: 7.102 curve_name: methane ... pyridine curve_x: 1.25 shortname: 7.102_methane--pyridine_1.25 geometry: NCIA_HB375x10:7.102_125 reference_value: -0.823 group: noHB tags: "s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.102 methane ... pyridine 1.50 curve: 7.102 curve_name: methane ... pyridine curve_x: 1.50 shortname: 7.102_methane--pyridine_1.50 geometry: NCIA_HB375x10:7.102_150 reference_value: -0.340 group: noHB tags: "s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.102 methane ... pyridine 2.00 curve: 7.102 curve_name: methane ... pyridine curve_x: 2.00 shortname: 7.102_methane--pyridine_2.00 geometry: NCIA_HB375x10:7.102_200 reference_value: -0.070 group: noHB tags: "s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.103 methane ... trimethylamine 0.80 curve: 7.103 curve_name: methane ... trimethylamine curve_x: 0.80 shortname: 7.103_methane--trimethylamine_0.80 geometry: NCIA_HB375x10:7.103_080 reference_value: 0.520 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.103 methane ... trimethylamine 0.85 curve: 7.103 curve_name: methane ... trimethylamine curve_x: 0.85 shortname: 7.103_methane--trimethylamine_0.85 geometry: NCIA_HB375x10:7.103_085 reference_value: -0.616 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.103 methane ... trimethylamine 0.90 curve: 7.103 curve_name: methane ... trimethylamine curve_x: 0.90 shortname: 7.103_methane--trimethylamine_0.90 geometry: NCIA_HB375x10:7.103_090 reference_value: -1.222 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.103 methane ... trimethylamine 0.95 curve: 7.103 curve_name: methane ... trimethylamine curve_x: 0.95 shortname: 7.103_methane--trimethylamine_0.95 geometry: NCIA_HB375x10:7.103_095 reference_value: -1.493 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.103 methane ... trimethylamine 1.00 curve: 7.103 curve_name: methane ... trimethylamine curve_x: 1.00 shortname: 7.103_methane--trimethylamine_1.00 geometry: NCIA_HB375x10:7.103_100 reference_value: -1.563 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.103 methane ... trimethylamine 1.05 curve: 7.103 curve_name: methane ... trimethylamine curve_x: 1.05 shortname: 7.103_methane--trimethylamine_1.05 geometry: NCIA_HB375x10:7.103_105 reference_value: -1.516 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.103 methane ... trimethylamine 1.10 curve: 7.103 curve_name: methane ... trimethylamine curve_x: 1.10 shortname: 7.103_methane--trimethylamine_1.10 geometry: NCIA_HB375x10:7.103_110 reference_value: -1.406 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.103 methane ... trimethylamine 1.25 curve: 7.103 curve_name: methane ... trimethylamine curve_x: 1.25 shortname: 7.103_methane--trimethylamine_1.25 geometry: NCIA_HB375x10:7.103_125 reference_value: -0.981 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.103 methane ... trimethylamine 1.50 curve: 7.103 curve_name: methane ... trimethylamine curve_x: 1.50 shortname: 7.103_methane--trimethylamine_1.50 geometry: NCIA_HB375x10:7.103_150 reference_value: -0.465 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.103 methane ... trimethylamine 2.00 curve: 7.103 curve_name: methane ... trimethylamine curve_x: 2.00 shortname: 7.103_methane--trimethylamine_2.00 geometry: NCIA_HB375x10:7.103_200 reference_value: -0.112 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.104 methane ... water 0.80 curve: 7.104 curve_name: methane ... water curve_x: 0.80 shortname: 7.104_methane--water_0.80 geometry: NCIA_HB375x10:7.104_080 reference_value: 0.336 group: noHB tags: "s66mono,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.104 methane ... water 0.85 curve: 7.104 curve_name: methane ... water curve_x: 0.85 shortname: 7.104_methane--water_0.85 geometry: NCIA_HB375x10:7.104_085 reference_value: -0.374 group: noHB tags: "s66mono,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.104 methane ... water 0.90 curve: 7.104 curve_name: methane ... water curve_x: 0.90 shortname: 7.104_methane--water_0.90 geometry: NCIA_HB375x10:7.104_090 reference_value: -0.753 group: noHB tags: "s66mono,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.104 methane ... water 0.95 curve: 7.104 curve_name: methane ... water curve_x: 0.95 shortname: 7.104_methane--water_0.95 geometry: NCIA_HB375x10:7.104_095 reference_value: -0.923 group: noHB tags: "s66mono,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.104 methane ... water 1.00 curve: 7.104 curve_name: methane ... water curve_x: 1.00 shortname: 7.104_methane--water_1.00 geometry: NCIA_HB375x10:7.104_100 reference_value: -0.967 group: noHB tags: "s66mono,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.104 methane ... water 1.05 curve: 7.104 curve_name: methane ... water curve_x: 1.05 shortname: 7.104_methane--water_1.05 geometry: NCIA_HB375x10:7.104_105 reference_value: -0.938 group: noHB tags: "s66mono,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.104 methane ... water 1.10 curve: 7.104 curve_name: methane ... water curve_x: 1.10 shortname: 7.104_methane--water_1.10 geometry: NCIA_HB375x10:7.104_110 reference_value: -0.871 group: noHB tags: "s66mono,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.104 methane ... water 1.25 curve: 7.104 curve_name: methane ... water curve_x: 1.25 shortname: 7.104_methane--water_1.25 geometry: NCIA_HB375x10:7.104_125 reference_value: -0.611 group: noHB tags: "s66mono,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.104 methane ... water 1.50 curve: 7.104 curve_name: methane ... water curve_x: 1.50 shortname: 7.104_methane--water_1.50 geometry: NCIA_HB375x10:7.104_150 reference_value: -0.297 group: noHB tags: "s66mono,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.104 methane ... water 2.00 curve: 7.104 curve_name: methane ... water curve_x: 2.00 shortname: 7.104_methane--water_2.00 geometry: NCIA_HB375x10:7.104_200 reference_value: -0.078 group: noHB tags: "s66mono,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.105 methanol ... methylisocyanide 0.80 curve: 7.105 curve_name: methanol ... methylisocyanide curve_x: 0.80 shortname: 7.105_methanol--methylisocyanide_0.80 geometry: NCIA_HB375x10:7.105_080 reference_value: -0.638 group: noHB tags: "s66mono,cluster050,cluster100,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.105 methanol ... methylisocyanide 0.85 curve: 7.105 curve_name: methanol ... methylisocyanide curve_x: 0.85 shortname: 7.105_methanol--methylisocyanide_0.85 geometry: NCIA_HB375x10:7.105_085 reference_value: -2.692 group: noHB tags: "s66mono,cluster050,cluster100,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.105 methanol ... methylisocyanide 0.90 curve: 7.105 curve_name: methanol ... methylisocyanide curve_x: 0.90 shortname: 7.105_methanol--methylisocyanide_0.90 geometry: NCIA_HB375x10:7.105_090 reference_value: -3.786 group: noHB tags: "s66mono,cluster050,cluster100,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.105 methanol ... methylisocyanide 0.95 curve: 7.105 curve_name: methanol ... methylisocyanide curve_x: 0.95 shortname: 7.105_methanol--methylisocyanide_0.95 geometry: NCIA_HB375x10:7.105_095 reference_value: -4.261 group: noHB tags: "s66mono,cluster050,cluster100,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.105 methanol ... methylisocyanide 1.00 curve: 7.105 curve_name: methanol ... methylisocyanide curve_x: 1.00 shortname: 7.105_methanol--methylisocyanide_1.00 geometry: NCIA_HB375x10:7.105_100 reference_value: -4.354 group: noHB tags: "s66mono,cluster050,cluster100,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.105 methanol ... methylisocyanide 1.05 curve: 7.105 curve_name: methanol ... methylisocyanide curve_x: 1.05 shortname: 7.105_methanol--methylisocyanide_1.05 geometry: NCIA_HB375x10:7.105_105 reference_value: -4.220 group: noHB tags: "s66mono,cluster050,cluster100,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.105 methanol ... methylisocyanide 1.10 curve: 7.105 curve_name: methanol ... methylisocyanide curve_x: 1.10 shortname: 7.105_methanol--methylisocyanide_1.10 geometry: NCIA_HB375x10:7.105_110 reference_value: -3.961 group: noHB tags: "s66mono,cluster050,cluster100,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.105 methanol ... methylisocyanide 1.25 curve: 7.105 curve_name: methanol ... methylisocyanide curve_x: 1.25 shortname: 7.105_methanol--methylisocyanide_1.25 geometry: NCIA_HB375x10:7.105_125 reference_value: -2.984 group: noHB tags: "s66mono,cluster050,cluster100,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.105 methanol ... methylisocyanide 1.50 curve: 7.105 curve_name: methanol ... methylisocyanide curve_x: 1.50 shortname: 7.105_methanol--methylisocyanide_1.50 geometry: NCIA_HB375x10:7.105_150 reference_value: -1.720 group: noHB tags: "s66mono,cluster050,cluster100,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.105 methanol ... methylisocyanide 2.00 curve: 7.105 curve_name: methanol ... methylisocyanide curve_x: 2.00 shortname: 7.105_methanol--methylisocyanide_2.00 geometry: NCIA_HB375x10:7.105_200 reference_value: -0.665 group: noHB tags: "s66mono,cluster050,cluster100,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.106 methylamine ... methylazide 0.80 curve: 7.106 curve_name: methylamine ... methylazide curve_x: 0.80 shortname: 7.106_methylamine--methylazide_0.80 geometry: NCIA_HB375x10:7.106_080 reference_value: -1.105 group: noHB tags: "s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.106 methylamine ... methylazide 0.85 curve: 7.106 curve_name: methylamine ... methylazide curve_x: 0.85 shortname: 7.106_methylamine--methylazide_0.85 geometry: NCIA_HB375x10:7.106_085 reference_value: -3.097 group: noHB tags: "s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.106 methylamine ... methylazide 0.90 curve: 7.106 curve_name: methylamine ... methylazide curve_x: 0.90 shortname: 7.106_methylamine--methylazide_0.90 geometry: NCIA_HB375x10:7.106_090 reference_value: -4.149 group: noHB tags: "s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.106 methylamine ... methylazide 0.95 curve: 7.106 curve_name: methylamine ... methylazide curve_x: 0.95 shortname: 7.106_methylamine--methylazide_0.95 geometry: NCIA_HB375x10:7.106_095 reference_value: -4.594 group: noHB tags: "s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.106 methylamine ... methylazide 1.00 curve: 7.106 curve_name: methylamine ... methylazide curve_x: 1.00 shortname: 7.106_methylamine--methylazide_1.00 geometry: NCIA_HB375x10:7.106_100 reference_value: -4.659 group: noHB tags: "s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.106 methylamine ... methylazide 1.05 curve: 7.106 curve_name: methylamine ... methylazide curve_x: 1.05 shortname: 7.106_methylamine--methylazide_1.05 geometry: NCIA_HB375x10:7.106_105 reference_value: -4.498 group: noHB tags: "s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.106 methylamine ... methylazide 1.10 curve: 7.106 curve_name: methylamine ... methylazide curve_x: 1.10 shortname: 7.106_methylamine--methylazide_1.10 geometry: NCIA_HB375x10:7.106_110 reference_value: -4.212 group: noHB tags: "s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.106 methylamine ... methylazide 1.25 curve: 7.106 curve_name: methylamine ... methylazide curve_x: 1.25 shortname: 7.106_methylamine--methylazide_1.25 geometry: NCIA_HB375x10:7.106_125 reference_value: -3.146 group: noHB tags: "s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.106 methylamine ... methylazide 1.50 curve: 7.106 curve_name: methylamine ... methylazide curve_x: 1.50 shortname: 7.106_methylamine--methylazide_1.50 geometry: NCIA_HB375x10:7.106_150 reference_value: -1.751 group: noHB tags: "s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.106 methylamine ... methylazide 2.00 curve: 7.106 curve_name: methylamine ... methylazide curve_x: 2.00 shortname: 7.106_methylamine--methylazide_2.00 geometry: NCIA_HB375x10:7.106_200 reference_value: -0.601 group: noHB tags: "s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.107 methylamine ... phenol 0.80 curve: 7.107 curve_name: methylamine ... phenol curve_x: 0.80 shortname: 7.107_methylamine--phenol_0.80 geometry: NCIA_HB375x10:7.107_080 reference_value: 0.574 group: noHB tags: "s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.107 methylamine ... phenol 0.85 curve: 7.107 curve_name: methylamine ... phenol curve_x: 0.85 shortname: 7.107_methylamine--phenol_0.85 geometry: NCIA_HB375x10:7.107_085 reference_value: -1.733 group: noHB tags: "s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.107 methylamine ... phenol 0.90 curve: 7.107 curve_name: methylamine ... phenol curve_x: 0.90 shortname: 7.107_methylamine--phenol_0.90 geometry: NCIA_HB375x10:7.107_090 reference_value: -2.938 group: noHB tags: "s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.107 methylamine ... phenol 0.95 curve: 7.107 curve_name: methylamine ... phenol curve_x: 0.95 shortname: 7.107_methylamine--phenol_0.95 geometry: NCIA_HB375x10:7.107_095 reference_value: -3.454 group: noHB tags: "s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.107 methylamine ... phenol 1.00 curve: 7.107 curve_name: methylamine ... phenol curve_x: 1.00 shortname: 7.107_methylamine--phenol_1.00 geometry: NCIA_HB375x10:7.107_100 reference_value: -3.553 group: noHB tags: "s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.107 methylamine ... phenol 1.05 curve: 7.107 curve_name: methylamine ... phenol curve_x: 1.05 shortname: 7.107_methylamine--phenol_1.05 geometry: NCIA_HB375x10:7.107_105 reference_value: -3.417 group: noHB tags: "s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.107 methylamine ... phenol 1.10 curve: 7.107 curve_name: methylamine ... phenol curve_x: 1.10 shortname: 7.107_methylamine--phenol_1.10 geometry: NCIA_HB375x10:7.107_110 reference_value: -3.159 group: noHB tags: "s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.107 methylamine ... phenol 1.25 curve: 7.107 curve_name: methylamine ... phenol curve_x: 1.25 shortname: 7.107_methylamine--phenol_1.25 geometry: NCIA_HB375x10:7.107_125 reference_value: -2.228 group: noHB tags: "s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.107 methylamine ... phenol 1.50 curve: 7.107 curve_name: methylamine ... phenol curve_x: 1.50 shortname: 7.107_methylamine--phenol_1.50 geometry: NCIA_HB375x10:7.107_150 reference_value: -1.128 group: noHB tags: "s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.107 methylamine ... phenol 2.00 curve: 7.107 curve_name: methylamine ... phenol curve_x: 2.00 shortname: 7.107_methylamine--phenol_2.00 geometry: NCIA_HB375x10:7.107_200 reference_value: -0.346 group: noHB tags: "s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.108 N-methylacetamide ... acetaldehyde 0.80 curve: 7.108 curve_name: N-methylacetamide ... acetaldehyde curve_x: 0.80 shortname: 7.108_Nmethylacetamide--acetaldehyde_0.80 geometry: NCIA_HB375x10:7.108_080 reference_value: -1.242 group: noHB tags: "s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.108 N-methylacetamide ... acetaldehyde 0.85 curve: 7.108 curve_name: N-methylacetamide ... acetaldehyde curve_x: 0.85 shortname: 7.108_Nmethylacetamide--acetaldehyde_0.85 geometry: NCIA_HB375x10:7.108_085 reference_value: -4.311 group: noHB tags: "s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.108 N-methylacetamide ... acetaldehyde 0.90 curve: 7.108 curve_name: N-methylacetamide ... acetaldehyde curve_x: 0.90 shortname: 7.108_Nmethylacetamide--acetaldehyde_0.90 geometry: NCIA_HB375x10:7.108_090 reference_value: -5.902 group: noHB tags: "s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.108 N-methylacetamide ... acetaldehyde 0.95 curve: 7.108 curve_name: N-methylacetamide ... acetaldehyde curve_x: 0.95 shortname: 7.108_Nmethylacetamide--acetaldehyde_0.95 geometry: NCIA_HB375x10:7.108_095 reference_value: -6.558 group: noHB tags: "s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.108 N-methylacetamide ... acetaldehyde 1.00 curve: 7.108 curve_name: N-methylacetamide ... acetaldehyde curve_x: 1.00 shortname: 7.108_Nmethylacetamide--acetaldehyde_1.00 geometry: NCIA_HB375x10:7.108_100 reference_value: -6.644 group: noHB tags: "s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.108 N-methylacetamide ... acetaldehyde 1.05 curve: 7.108 curve_name: N-methylacetamide ... acetaldehyde curve_x: 1.05 shortname: 7.108_Nmethylacetamide--acetaldehyde_1.05 geometry: NCIA_HB375x10:7.108_105 reference_value: -6.400 group: noHB tags: "s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.108 N-methylacetamide ... acetaldehyde 1.10 curve: 7.108 curve_name: N-methylacetamide ... acetaldehyde curve_x: 1.10 shortname: 7.108_Nmethylacetamide--acetaldehyde_1.10 geometry: NCIA_HB375x10:7.108_110 reference_value: -5.980 group: noHB tags: "s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.108 N-methylacetamide ... acetaldehyde 1.25 curve: 7.108 curve_name: N-methylacetamide ... acetaldehyde curve_x: 1.25 shortname: 7.108_Nmethylacetamide--acetaldehyde_1.25 geometry: NCIA_HB375x10:7.108_125 reference_value: -4.461 group: noHB tags: "s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.108 N-methylacetamide ... acetaldehyde 1.50 curve: 7.108 curve_name: N-methylacetamide ... acetaldehyde curve_x: 1.50 shortname: 7.108_Nmethylacetamide--acetaldehyde_1.50 geometry: NCIA_HB375x10:7.108_150 reference_value: -2.549 group: noHB tags: "s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.108 N-methylacetamide ... acetaldehyde 2.00 curve: 7.108 curve_name: N-methylacetamide ... acetaldehyde curve_x: 2.00 shortname: 7.108_Nmethylacetamide--acetaldehyde_2.00 geometry: NCIA_HB375x10:7.108_200 reference_value: -0.974 group: noHB tags: "s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.109 N-methylacetamide ... acetone 0.80 curve: 7.109 curve_name: N-methylacetamide ... acetone curve_x: 0.80 shortname: 7.109_Nmethylacetamide--acetone_0.80 geometry: NCIA_HB375x10:7.109_080 reference_value: -1.680 group: noHB tags: "s66mono,cluster100,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.109 N-methylacetamide ... acetone 0.85 curve: 7.109 curve_name: N-methylacetamide ... acetone curve_x: 0.85 shortname: 7.109_Nmethylacetamide--acetone_0.85 geometry: NCIA_HB375x10:7.109_085 reference_value: -5.062 group: noHB tags: "s66mono,cluster100,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.109 N-methylacetamide ... acetone 0.90 curve: 7.109 curve_name: N-methylacetamide ... acetone curve_x: 0.90 shortname: 7.109_Nmethylacetamide--acetone_0.90 geometry: NCIA_HB375x10:7.109_090 reference_value: -6.830 group: noHB tags: "s66mono,cluster100,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.109 N-methylacetamide ... acetone 0.95 curve: 7.109 curve_name: N-methylacetamide ... acetone curve_x: 0.95 shortname: 7.109_Nmethylacetamide--acetone_0.95 geometry: NCIA_HB375x10:7.109_095 reference_value: -7.562 group: noHB tags: "s66mono,cluster100,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.109 N-methylacetamide ... acetone 1.00 curve: 7.109 curve_name: N-methylacetamide ... acetone curve_x: 1.00 shortname: 7.109_Nmethylacetamide--acetone_1.00 geometry: NCIA_HB375x10:7.109_100 reference_value: -7.653 group: noHB tags: "s66mono,cluster100,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.109 N-methylacetamide ... acetone 1.05 curve: 7.109 curve_name: N-methylacetamide ... acetone curve_x: 1.05 shortname: 7.109_Nmethylacetamide--acetone_1.05 geometry: NCIA_HB375x10:7.109_105 reference_value: -7.368 group: noHB tags: "s66mono,cluster100,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.109 N-methylacetamide ... acetone 1.10 curve: 7.109 curve_name: N-methylacetamide ... acetone curve_x: 1.10 shortname: 7.109_Nmethylacetamide--acetone_1.10 geometry: NCIA_HB375x10:7.109_110 reference_value: -6.881 group: noHB tags: "s66mono,cluster100,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.109 N-methylacetamide ... acetone 1.25 curve: 7.109 curve_name: N-methylacetamide ... acetone curve_x: 1.25 shortname: 7.109_Nmethylacetamide--acetone_1.25 geometry: NCIA_HB375x10:7.109_125 reference_value: -5.120 group: noHB tags: "s66mono,cluster100,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.109 N-methylacetamide ... acetone 1.50 curve: 7.109 curve_name: N-methylacetamide ... acetone curve_x: 1.50 shortname: 7.109_Nmethylacetamide--acetone_1.50 geometry: NCIA_HB375x10:7.109_150 reference_value: -2.898 group: noHB tags: "s66mono,cluster100,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.109 N-methylacetamide ... acetone 2.00 curve: 7.109 curve_name: N-methylacetamide ... acetone curve_x: 2.00 shortname: 7.109_Nmethylacetamide--acetone_2.00 geometry: NCIA_HB375x10:7.109_200 reference_value: -1.079 group: noHB tags: "s66mono,cluster100,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.110 N-methylacetamide ... dimethylcarbonate 0.80 curve: 7.110 curve_name: N-methylacetamide ... dimethylcarbonate curve_x: 0.80 shortname: 7.110_Nmethylacetamide--dimethylcarbonate_0.80 geometry: NCIA_HB375x10:7.110_080 reference_value: -2.753 group: noHB tags: "s66mono,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.110 N-methylacetamide ... dimethylcarbonate 0.85 curve: 7.110 curve_name: N-methylacetamide ... dimethylcarbonate curve_x: 0.85 shortname: 7.110_Nmethylacetamide--dimethylcarbonate_0.85 geometry: NCIA_HB375x10:7.110_085 reference_value: -6.301 group: noHB tags: "s66mono,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.110 N-methylacetamide ... dimethylcarbonate 0.90 curve: 7.110 curve_name: N-methylacetamide ... dimethylcarbonate curve_x: 0.90 shortname: 7.110_Nmethylacetamide--dimethylcarbonate_0.90 geometry: NCIA_HB375x10:7.110_090 reference_value: -8.135 group: noHB tags: "s66mono,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.110 N-methylacetamide ... dimethylcarbonate 0.95 curve: 7.110 curve_name: N-methylacetamide ... dimethylcarbonate curve_x: 0.95 shortname: 7.110_Nmethylacetamide--dimethylcarbonate_0.95 geometry: NCIA_HB375x10:7.110_095 reference_value: -8.864 group: noHB tags: "s66mono,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.110 N-methylacetamide ... dimethylcarbonate 1.00 curve: 7.110 curve_name: N-methylacetamide ... dimethylcarbonate curve_x: 1.00 shortname: 7.110_Nmethylacetamide--dimethylcarbonate_1.00 geometry: NCIA_HB375x10:7.110_100 reference_value: -8.910 group: noHB tags: "s66mono,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.110 N-methylacetamide ... dimethylcarbonate 1.05 curve: 7.110 curve_name: N-methylacetamide ... dimethylcarbonate curve_x: 1.05 shortname: 7.110_Nmethylacetamide--dimethylcarbonate_1.05 geometry: NCIA_HB375x10:7.110_105 reference_value: -8.552 group: noHB tags: "s66mono,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.110 N-methylacetamide ... dimethylcarbonate 1.10 curve: 7.110 curve_name: N-methylacetamide ... dimethylcarbonate curve_x: 1.10 shortname: 7.110_Nmethylacetamide--dimethylcarbonate_1.10 geometry: NCIA_HB375x10:7.110_110 reference_value: -7.978 group: noHB tags: "s66mono,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.110 N-methylacetamide ... dimethylcarbonate 1.25 curve: 7.110 curve_name: N-methylacetamide ... dimethylcarbonate curve_x: 1.25 shortname: 7.110_Nmethylacetamide--dimethylcarbonate_1.25 geometry: NCIA_HB375x10:7.110_125 reference_value: -5.932 group: noHB tags: "s66mono,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.110 N-methylacetamide ... dimethylcarbonate 1.50 curve: 7.110 curve_name: N-methylacetamide ... dimethylcarbonate curve_x: 1.50 shortname: 7.110_Nmethylacetamide--dimethylcarbonate_1.50 geometry: NCIA_HB375x10:7.110_150 reference_value: -3.332 group: noHB tags: "s66mono,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.110 N-methylacetamide ... dimethylcarbonate 2.00 curve: 7.110 curve_name: N-methylacetamide ... dimethylcarbonate curve_x: 2.00 shortname: 7.110_Nmethylacetamide--dimethylcarbonate_2.00 geometry: NCIA_HB375x10:7.110_200 reference_value: -1.193 group: noHB tags: "s66mono,cluster200,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.111 N-methylacetamide ... furan 0.80 curve: 7.111 curve_name: N-methylacetamide ... furan curve_x: 0.80 shortname: 7.111_Nmethylacetamide--furan_0.80 geometry: NCIA_HB375x10:7.111_080 reference_value: 0.173 group: noHB tags: "s66mono,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.111 N-methylacetamide ... furan 0.85 curve: 7.111 curve_name: N-methylacetamide ... furan curve_x: 0.85 shortname: 7.111_Nmethylacetamide--furan_0.85 geometry: NCIA_HB375x10:7.111_085 reference_value: -2.524 group: noHB tags: "s66mono,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.111 N-methylacetamide ... furan 0.90 curve: 7.111 curve_name: N-methylacetamide ... furan curve_x: 0.90 shortname: 7.111_Nmethylacetamide--furan_0.90 geometry: NCIA_HB375x10:7.111_090 reference_value: -3.922 group: noHB tags: "s66mono,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.111 N-methylacetamide ... furan 0.95 curve: 7.111 curve_name: N-methylacetamide ... furan curve_x: 0.95 shortname: 7.111_Nmethylacetamide--furan_0.95 geometry: NCIA_HB375x10:7.111_095 reference_value: -4.513 group: noHB tags: "s66mono,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.111 N-methylacetamide ... furan 1.00 curve: 7.111 curve_name: N-methylacetamide ... furan curve_x: 1.00 shortname: 7.111_Nmethylacetamide--furan_1.00 geometry: NCIA_HB375x10:7.111_100 reference_value: -4.618 group: noHB tags: "s66mono,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.111 N-methylacetamide ... furan 1.05 curve: 7.111 curve_name: N-methylacetamide ... furan curve_x: 1.05 shortname: 7.111_Nmethylacetamide--furan_1.05 geometry: NCIA_HB375x10:7.111_105 reference_value: -4.445 group: noHB tags: "s66mono,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.111 N-methylacetamide ... furan 1.10 curve: 7.111 curve_name: N-methylacetamide ... furan curve_x: 1.10 shortname: 7.111_Nmethylacetamide--furan_1.10 geometry: NCIA_HB375x10:7.111_110 reference_value: -4.130 group: noHB tags: "s66mono,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.111 N-methylacetamide ... furan 1.25 curve: 7.111 curve_name: N-methylacetamide ... furan curve_x: 1.25 shortname: 7.111_Nmethylacetamide--furan_1.25 geometry: NCIA_HB375x10:7.111_125 reference_value: -2.984 group: noHB tags: "s66mono,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.111 N-methylacetamide ... furan 1.50 curve: 7.111 curve_name: N-methylacetamide ... furan curve_x: 1.50 shortname: 7.111_Nmethylacetamide--furan_1.50 geometry: NCIA_HB375x10:7.111_150 reference_value: -1.592 group: noHB tags: "s66mono,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.111 N-methylacetamide ... furan 2.00 curve: 7.111 curve_name: N-methylacetamide ... furan curve_x: 2.00 shortname: 7.111_Nmethylacetamide--furan_2.00 geometry: NCIA_HB375x10:7.111_200 reference_value: -0.534 group: noHB tags: "s66mono,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.112 phenol ... methylisocyanide 0.80 curve: 7.112 curve_name: phenol ... methylisocyanide curve_x: 0.80 shortname: 7.112_phenol--methylisocyanide_0.80 geometry: NCIA_HB375x10:7.112_080 reference_value: -2.497 group: noHB tags: ",scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.112 phenol ... methylisocyanide 0.85 curve: 7.112 curve_name: phenol ... methylisocyanide curve_x: 0.85 shortname: 7.112_phenol--methylisocyanide_0.85 geometry: NCIA_HB375x10:7.112_085 reference_value: -4.838 group: noHB tags: ",scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.112 phenol ... methylisocyanide 0.90 curve: 7.112 curve_name: phenol ... methylisocyanide curve_x: 0.90 shortname: 7.112_phenol--methylisocyanide_0.90 geometry: NCIA_HB375x10:7.112_090 reference_value: -6.132 group: noHB tags: ",scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.112 phenol ... methylisocyanide 0.95 curve: 7.112 curve_name: phenol ... methylisocyanide curve_x: 0.95 shortname: 7.112_phenol--methylisocyanide_0.95 geometry: NCIA_HB375x10:7.112_095 reference_value: -6.717 group: noHB tags: ",scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.112 phenol ... methylisocyanide 1.00 curve: 7.112 curve_name: phenol ... methylisocyanide curve_x: 1.00 shortname: 7.112_phenol--methylisocyanide_1.00 geometry: NCIA_HB375x10:7.112_100 reference_value: -6.836 group: noHB tags: ",scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.112 phenol ... methylisocyanide 1.05 curve: 7.112 curve_name: phenol ... methylisocyanide curve_x: 1.05 shortname: 7.112_phenol--methylisocyanide_1.05 geometry: NCIA_HB375x10:7.112_105 reference_value: -6.663 group: noHB tags: ",scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.112 phenol ... methylisocyanide 1.10 curve: 7.112 curve_name: phenol ... methylisocyanide curve_x: 1.10 shortname: 7.112_phenol--methylisocyanide_1.10 geometry: NCIA_HB375x10:7.112_110 reference_value: -6.314 group: noHB tags: ",scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.112 phenol ... methylisocyanide 1.25 curve: 7.112 curve_name: phenol ... methylisocyanide curve_x: 1.25 shortname: 7.112_phenol--methylisocyanide_1.25 geometry: NCIA_HB375x10:7.112_125 reference_value: -4.907 group: noHB tags: ",scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.112 phenol ... methylisocyanide 1.50 curve: 7.112 curve_name: phenol ... methylisocyanide curve_x: 1.50 shortname: 7.112_phenol--methylisocyanide_1.50 geometry: NCIA_HB375x10:7.112_150 reference_value: -2.903 group: noHB tags: ",scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.112 phenol ... methylisocyanide 2.00 curve: 7.112 curve_name: phenol ... methylisocyanide curve_x: 2.00 shortname: 7.112_phenol--methylisocyanide_2.00 geometry: NCIA_HB375x10:7.112_200 reference_value: -1.076 group: noHB tags: ",scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.113 water ... methylisocyanide 0.80 curve: 7.113 curve_name: water ... methylisocyanide curve_x: 0.80 shortname: 7.113_water--methylisocyanide_0.80 geometry: NCIA_HB375x10:7.113_080 reference_value: -0.427 group: noHB tags: "s66mono,cluster020,cluster200,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.113 water ... methylisocyanide 0.85 curve: 7.113 curve_name: water ... methylisocyanide curve_x: 0.85 shortname: 7.113_water--methylisocyanide_0.85 geometry: NCIA_HB375x10:7.113_085 reference_value: -2.666 group: noHB tags: "s66mono,cluster020,cluster200,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.113 water ... methylisocyanide 0.90 curve: 7.113 curve_name: water ... methylisocyanide curve_x: 0.90 shortname: 7.113_water--methylisocyanide_0.90 geometry: NCIA_HB375x10:7.113_090 reference_value: -3.819 group: noHB tags: "s66mono,cluster020,cluster200,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.113 water ... methylisocyanide 0.95 curve: 7.113 curve_name: water ... methylisocyanide curve_x: 0.95 shortname: 7.113_water--methylisocyanide_0.95 geometry: NCIA_HB375x10:7.113_095 reference_value: -4.299 group: noHB tags: "s66mono,cluster020,cluster200,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.113 water ... methylisocyanide 1.00 curve: 7.113 curve_name: water ... methylisocyanide curve_x: 1.00 shortname: 7.113_water--methylisocyanide_1.00 geometry: NCIA_HB375x10:7.113_100 reference_value: -4.375 group: noHB tags: "s66mono,cluster020,cluster200,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.113 water ... methylisocyanide 1.05 curve: 7.113 curve_name: water ... methylisocyanide curve_x: 1.05 shortname: 7.113_water--methylisocyanide_1.05 geometry: NCIA_HB375x10:7.113_105 reference_value: -4.222 group: noHB tags: "s66mono,cluster020,cluster200,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.113 water ... methylisocyanide 1.10 curve: 7.113 curve_name: water ... methylisocyanide curve_x: 1.10 shortname: 7.113_water--methylisocyanide_1.10 geometry: NCIA_HB375x10:7.113_110 reference_value: -3.950 group: noHB tags: "s66mono,cluster020,cluster200,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.113 water ... methylisocyanide 1.25 curve: 7.113 curve_name: water ... methylisocyanide curve_x: 1.25 shortname: 7.113_water--methylisocyanide_1.25 geometry: NCIA_HB375x10:7.113_125 reference_value: -2.968 group: noHB tags: "s66mono,cluster020,cluster200,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.113 water ... methylisocyanide 1.50 curve: 7.113 curve_name: water ... methylisocyanide curve_x: 1.50 shortname: 7.113_water--methylisocyanide_1.50 geometry: NCIA_HB375x10:7.113_150 reference_value: -1.744 group: noHB tags: "s66mono,cluster020,cluster200,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.113 water ... methylisocyanide 2.00 curve: 7.113 curve_name: water ... methylisocyanide curve_x: 2.00 shortname: 7.113_water--methylisocyanide_2.00 geometry: NCIA_HB375x10:7.113_200 reference_value: -0.719 group: noHB tags: "s66mono,cluster020,cluster200,scaling2.00" #=============================================================================== # Plots #=============================================================================== plots: - !ruby/object:ProtocolDataset::DataSetPlot name: "1.001 acetic acid ... acetaldehyde" filename: 1.001_aceticacid--acetaldehyde first: 0 last: 9 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.002 acetic acid ... acetamide" filename: 1.002_aceticacid--acetamide first: 10 last: 19 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.003 acetic acid ... acetone" filename: 1.003_aceticacid--acetone first: 20 last: 29 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.004 acetic acid ... dimethylcarbonate" filename: 1.004_aceticacid--dimethylcarbonate first: 30 last: 39 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.005 acetic acid ... dimethylether" filename: 1.005_aceticacid--dimethylether first: 40 last: 49 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.006 acetic acid ... dimethylperoxide" filename: 1.006_aceticacid--dimethylperoxide first: 50 last: 59 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.007 acetic acid ... furan" filename: 1.007_aceticacid--furan first: 60 last: 69 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.008 acetic acid ... methanol" filename: 1.008_aceticacid--methanol first: 70 last: 79 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.009 acetic acid ... methylacetate" filename: 1.009_aceticacid--methylacetate first: 80 last: 89 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.010 acetic acid ... methylcyanate" filename: 1.010_aceticacid--methylcyanate first: 90 last: 99 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.011 acetic acid ... nitromethane" filename: 1.011_aceticacid--nitromethane first: 100 last: 109 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.012 acetic acid ... nitrosomethane" filename: 1.012_aceticacid--nitrosomethane first: 110 last: 119 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.013 acetic acid ... N-methylacetamide" filename: 1.013_aceticacid--Nmethylacetamide first: 120 last: 129 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.014 acetic acid ... water" filename: 1.014_aceticacid--water first: 130 last: 139 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.015 methanol ... acetaldehyde" filename: 1.015_methanol--acetaldehyde first: 140 last: 149 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.016 methanol ... acetamide" filename: 1.016_methanol--acetamide first: 150 last: 159 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.017 methanol ... acetic acid" filename: 1.017_methanol--aceticacid first: 160 last: 169 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.018 methanol ... acetone" filename: 1.018_methanol--acetone first: 170 last: 179 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.019 methanol ... dimethylcarbonate" filename: 1.019_methanol--dimethylcarbonate first: 180 last: 189 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.020 methanol ... dimethylether" filename: 1.020_methanol--dimethylether first: 190 last: 199 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.021 methanol ... dimethylperoxide" filename: 1.021_methanol--dimethylperoxide first: 200 last: 209 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.022 methanol ... furan" filename: 1.022_methanol--furan first: 210 last: 219 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.023 methanol ... methanol" filename: 1.023_methanol--methanol first: 220 last: 229 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.024 methanol ... methylacetate" filename: 1.024_methanol--methylacetate first: 230 last: 239 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.025 methanol ... nitromethane" filename: 1.025_methanol--nitromethane first: 240 last: 249 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.026 methanol ... nitrosomethane" filename: 1.026_methanol--nitrosomethane first: 250 last: 259 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.027 methanol ... N-methylacetamide" filename: 1.027_methanol--Nmethylacetamide first: 260 last: 269 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.028 methanol ... phenol" filename: 1.028_methanol--phenol first: 270 last: 279 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.029 methanol ... water" filename: 1.029_methanol--water first: 280 last: 289 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.030 phenol ... acetaldehyde" filename: 1.030_phenol--acetaldehyde first: 290 last: 299 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.031 phenol ... acetamide" filename: 1.031_phenol--acetamide first: 300 last: 309 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.032 phenol ... acetone" filename: 1.032_phenol--acetone first: 310 last: 319 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.033 phenol ... dimethylcarbonate" filename: 1.033_phenol--dimethylcarbonate first: 320 last: 329 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.034 phenol ... dimethylether" filename: 1.034_phenol--dimethylether first: 330 last: 339 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.035 phenol ... dimethylperoxide" filename: 1.035_phenol--dimethylperoxide first: 340 last: 349 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.036 phenol ... furan" filename: 1.036_phenol--furan first: 350 last: 359 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.037 phenol ... methanol" filename: 1.037_phenol--methanol first: 360 last: 369 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.038 phenol ... methylacetate" filename: 1.038_phenol--methylacetate first: 370 last: 379 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.039 phenol ... nitromethane" filename: 1.039_phenol--nitromethane first: 380 last: 389 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.040 phenol ... nitrosomethane" filename: 1.040_phenol--nitrosomethane first: 390 last: 399 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.041 phenol ... N-methylacetamide" filename: 1.041_phenol--Nmethylacetamide first: 400 last: 409 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.042 phenol ... phenol" filename: 1.042_phenol--phenol first: 410 last: 419 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.043 phenol ... water" filename: 1.043_phenol--water first: 420 last: 429 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.044 water ... acetaldehyde" filename: 1.044_water--acetaldehyde first: 430 last: 439 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.045 water ... acetamide" filename: 1.045_water--acetamide first: 440 last: 449 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.046 water ... acetic acid" filename: 1.046_water--aceticacid first: 450 last: 459 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.047 water ... acetone" filename: 1.047_water--acetone first: 460 last: 469 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.048 water ... dimethylcarbonate" filename: 1.048_water--dimethylcarbonate first: 470 last: 479 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.049 water ... dimethylether" filename: 1.049_water--dimethylether first: 480 last: 489 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.050 water ... dimethylperoxide" filename: 1.050_water--dimethylperoxide first: 490 last: 499 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.051 water ... furan" filename: 1.051_water--furan first: 500 last: 509 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.052 water ... methanol" filename: 1.052_water--methanol first: 510 last: 519 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.053 water ... methylacetate" filename: 1.053_water--methylacetate first: 520 last: 529 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.054 water ... nitromethane" filename: 1.054_water--nitromethane first: 530 last: 539 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.055 water ... nitrosomethane" filename: 1.055_water--nitrosomethane first: 540 last: 549 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.056 water ... N-methylacetamide" filename: 1.056_water--Nmethylacetamide first: 550 last: 559 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.057 water ... phenol" filename: 1.057_water--phenol first: 560 last: 569 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.058 water ... water" filename: 1.058_water--water first: 570 last: 579 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.059 acetic acid ... acetic acid" filename: 1.059_aceticacid--aceticacid first: 580 last: 589 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "1.060 phenol ... acetic acid" filename: 1.060_phenol--aceticacid first: 590 last: 599 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.001 1H-pyrrole ... acetaldehyde" filename: 2.001_1Hpyrrole--acetaldehyde first: 600 last: 609 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.002 1H-pyrrole ... acetamide" filename: 2.002_1Hpyrrole--acetamide first: 610 last: 619 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.003 1H-pyrrole ... acetic acid" filename: 2.003_1Hpyrrole--aceticacid first: 620 last: 629 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.004 1H-pyrrole ... acetone" filename: 2.004_1Hpyrrole--acetone first: 630 last: 639 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.005 1H-pyrrole ... dimethylcarbonate" filename: 2.005_1Hpyrrole--dimethylcarbonate first: 640 last: 649 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.006 1H-pyrrole ... dimethylether" filename: 2.006_1Hpyrrole--dimethylether first: 650 last: 659 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.007 1H-pyrrole ... dimethylperoxide" filename: 2.007_1Hpyrrole--dimethylperoxide first: 660 last: 669 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.008 1H-pyrrole ... methanol" filename: 2.008_1Hpyrrole--methanol first: 670 last: 679 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.009 1H-pyrrole ... methylacetate" filename: 2.009_1Hpyrrole--methylacetate first: 680 last: 689 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.010 1H-pyrrole ... nitromethane" filename: 2.010_1Hpyrrole--nitromethane first: 690 last: 699 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.011 1H-pyrrole ... N-methylacetamide" filename: 2.011_1Hpyrrole--Nmethylacetamide first: 700 last: 709 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.012 1H-pyrrole ... phenol" filename: 2.012_1Hpyrrole--phenol first: 710 last: 719 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.013 1H-pyrrole ... water" filename: 2.013_1Hpyrrole--water first: 720 last: 729 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.014 ammonia ... acetaldehyde" filename: 2.014_ammonia--acetaldehyde first: 730 last: 739 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.015 ammonia ... acetamide" filename: 2.015_ammonia--acetamide first: 740 last: 749 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.016 ammonia ... acetic acid" filename: 2.016_ammonia--aceticacid first: 750 last: 759 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.017 ammonia ... acetone" filename: 2.017_ammonia--acetone first: 760 last: 769 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.018 ammonia ... dimethylcarbonate" filename: 2.018_ammonia--dimethylcarbonate first: 770 last: 779 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.019 ammonia ... dimethylether" filename: 2.019_ammonia--dimethylether first: 780 last: 789 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.020 ammonia ... dimethylperoxide" filename: 2.020_ammonia--dimethylperoxide first: 790 last: 799 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.021 ammonia ... furan" filename: 2.021_ammonia--furan first: 800 last: 809 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.022 ammonia ... methylacetate" filename: 2.022_ammonia--methylacetate first: 810 last: 819 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.023 ammonia ... nitrosomethane" filename: 2.023_ammonia--nitrosomethane first: 820 last: 829 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.024 ammonia ... N-methylacetamide" filename: 2.024_ammonia--Nmethylacetamide first: 830 last: 839 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.025 ammonia ... phenol" filename: 2.025_ammonia--phenol first: 840 last: 849 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.026 aniline ... acetaldehyde" filename: 2.026_aniline--acetaldehyde first: 850 last: 859 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.027 aniline ... acetamide" filename: 2.027_aniline--acetamide first: 860 last: 869 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.028 aniline ... acetic acid" filename: 2.028_aniline--aceticacid first: 870 last: 879 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.029 aniline ... acetone" filename: 2.029_aniline--acetone first: 880 last: 889 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.030 aniline ... dimethylcarbonate" filename: 2.030_aniline--dimethylcarbonate first: 890 last: 899 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.031 aniline ... dimethylether" filename: 2.031_aniline--dimethylether first: 900 last: 909 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.032 aniline ... dimethylperoxide" filename: 2.032_aniline--dimethylperoxide first: 910 last: 919 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.033 aniline ... methanol" filename: 2.033_aniline--methanol first: 920 last: 929 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.034 aniline ... methylacetate" filename: 2.034_aniline--methylacetate first: 930 last: 939 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.035 aniline ... N-methylacetamide" filename: 2.035_aniline--Nmethylacetamide first: 940 last: 949 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.036 aniline ... water" filename: 2.036_aniline--water first: 950 last: 959 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.037 dimethylamine ... acetaldehyde" filename: 2.037_dimethylamine--acetaldehyde first: 960 last: 969 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.038 dimethylamine ... acetamide" filename: 2.038_dimethylamine--acetamide first: 970 last: 979 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.039 dimethylamine ... acetic acid" filename: 2.039_dimethylamine--aceticacid first: 980 last: 989 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.040 dimethylamine ... acetone" filename: 2.040_dimethylamine--acetone first: 990 last: 999 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.041 dimethylamine ... dimethylcarbonate" filename: 2.041_dimethylamine--dimethylcarbonate first: 1000 last: 1009 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.042 dimethylamine ... dimethylether" filename: 2.042_dimethylamine--dimethylether first: 1010 last: 1019 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.043 dimethylamine ... dimethylperoxide" filename: 2.043_dimethylamine--dimethylperoxide first: 1020 last: 1029 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.044 dimethylamine ... methanol" filename: 2.044_dimethylamine--methanol first: 1030 last: 1039 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.045 dimethylamine ... methylacetate" filename: 2.045_dimethylamine--methylacetate first: 1040 last: 1049 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.046 dimethylamine ... N-methylacetamide" filename: 2.046_dimethylamine--Nmethylacetamide first: 1050 last: 1059 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.047 dimethylamine ... phenol" filename: 2.047_dimethylamine--phenol first: 1060 last: 1069 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.048 methylamine ... acetaldehyde" filename: 2.048_methylamine--acetaldehyde first: 1070 last: 1079 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.049 methylamine ... acetamide" filename: 2.049_methylamine--acetamide first: 1080 last: 1089 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.050 methylamine ... acetic acid" filename: 2.050_methylamine--aceticacid first: 1090 last: 1099 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.051 methylamine ... acetone" filename: 2.051_methylamine--acetone first: 1100 last: 1109 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.052 methylamine ... dimethylcarbonate" filename: 2.052_methylamine--dimethylcarbonate first: 1110 last: 1119 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.053 methylamine ... dimethylether" filename: 2.053_methylamine--dimethylether first: 1120 last: 1129 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.054 methylamine ... dimethylperoxide" filename: 2.054_methylamine--dimethylperoxide first: 1130 last: 1139 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.055 methylamine ... methylacetate" filename: 2.055_methylamine--methylacetate first: 1140 last: 1149 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.056 methylamine ... N-methylacetamide" filename: 2.056_methylamine--Nmethylacetamide first: 1150 last: 1159 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.057 N-methylacetamide ... acetamide" filename: 2.057_Nmethylacetamide--acetamide first: 1160 last: 1169 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.058 N-methylacetamide ... acetic acid" filename: 2.058_Nmethylacetamide--aceticacid first: 1170 last: 1179 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.059 N-methylacetamide ... dimethylcarbonate" filename: 2.059_Nmethylacetamide--dimethylcarbonate first: 1180 last: 1189 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.060 N-methylacetamide ... dimethylether" filename: 2.060_Nmethylacetamide--dimethylether first: 1190 last: 1199 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.061 N-methylacetamide ... dimethylperoxide" filename: 2.061_Nmethylacetamide--dimethylperoxide first: 1200 last: 1209 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.062 N-methylacetamide ... methanol" filename: 2.062_Nmethylacetamide--methanol first: 1210 last: 1219 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.063 N-methylacetamide ... N-methylacetamide" filename: 2.063_Nmethylacetamide--Nmethylacetamide first: 1220 last: 1229 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.064 N-methylacetamide ... phenol" filename: 2.064_Nmethylacetamide--phenol first: 1230 last: 1239 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "2.065 N-methylacetamide ... water" filename: 2.065_Nmethylacetamide--water first: 1240 last: 1249 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.001 acetic acid ... acetonitrile" filename: 3.001_aceticacid--acetonitrile first: 1250 last: 1259 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.002 acetic acid ... ammonia" filename: 3.002_aceticacid--ammonia first: 1260 last: 1269 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.003 acetic acid ... aniline" filename: 3.003_aceticacid--aniline first: 1270 last: 1279 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.004 acetic acid ... dimethylamine" filename: 3.004_aceticacid--dimethylamine first: 1280 last: 1289 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.005 acetic acid ... dimethyldiazene" filename: 3.005_aceticacid--dimethyldiazene first: 1290 last: 1299 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.006 acetic acid ... methylamine" filename: 3.006_aceticacid--methylamine first: 1300 last: 1309 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.007 acetic acid ... methylazide" filename: 3.007_aceticacid--methylazide first: 1310 last: 1319 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.008 acetic acid ... methylcyanate" filename: 3.008_aceticacid--methylcyanate first: 1320 last: 1329 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.009 acetic acid ... nitrosomethane" filename: 3.009_aceticacid--nitrosomethane first: 1330 last: 1339 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.010 acetic acid ... N-methyl-2-propanimine" filename: 3.010_aceticacid--Nmethyl2propanimine first: 1340 last: 1349 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.011 acetic acid ... pyridine" filename: 3.011_aceticacid--pyridine first: 1350 last: 1359 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.012 acetic acid ... trimethylamine" filename: 3.012_aceticacid--trimethylamine first: 1360 last: 1369 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.013 methanol ... acetonitrile" filename: 3.013_methanol--acetonitrile first: 1370 last: 1379 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.014 methanol ... ammonia" filename: 3.014_methanol--ammonia first: 1380 last: 1389 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.015 methanol ... aniline" filename: 3.015_methanol--aniline first: 1390 last: 1399 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.016 methanol ... dimethylamine" filename: 3.016_methanol--dimethylamine first: 1400 last: 1409 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.017 methanol ... dimethyldiazene" filename: 3.017_methanol--dimethyldiazene first: 1410 last: 1419 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.018 methanol ... methylamine" filename: 3.018_methanol--methylamine first: 1420 last: 1429 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.019 methanol ... methylazide" filename: 3.019_methanol--methylazide first: 1430 last: 1439 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.020 methanol ... methylcyanate" filename: 3.020_methanol--methylcyanate first: 1440 last: 1449 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.021 methanol ... N-methyl-2-propanimine" filename: 3.021_methanol--Nmethyl2propanimine first: 1450 last: 1459 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.022 methanol ... pyridine" filename: 3.022_methanol--pyridine first: 1460 last: 1469 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.023 methanol ... trimethylamine" filename: 3.023_methanol--trimethylamine first: 1470 last: 1479 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.024 phenol ... acetonitrile" filename: 3.024_phenol--acetonitrile first: 1480 last: 1489 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.025 phenol ... ammonia" filename: 3.025_phenol--ammonia first: 1490 last: 1499 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.026 phenol ... aniline" filename: 3.026_phenol--aniline first: 1500 last: 1509 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.027 phenol ... dimethylamine" filename: 3.027_phenol--dimethylamine first: 1510 last: 1519 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.028 phenol ... dimethyldiazene" filename: 3.028_phenol--dimethyldiazene first: 1520 last: 1529 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.029 phenol ... methylamine" filename: 3.029_phenol--methylamine first: 1530 last: 1539 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.030 phenol ... methylazide" filename: 3.030_phenol--methylazide first: 1540 last: 1549 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.031 phenol ... methylcyanate" filename: 3.031_phenol--methylcyanate first: 1550 last: 1559 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.032 phenol ... N-methyl-2-propanimine" filename: 3.032_phenol--Nmethyl2propanimine first: 1560 last: 1569 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.033 phenol ... pyridine" filename: 3.033_phenol--pyridine first: 1570 last: 1579 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.034 phenol ... trimethylamine" filename: 3.034_phenol--trimethylamine first: 1580 last: 1589 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.035 water ... acetonitrile" filename: 3.035_water--acetonitrile first: 1590 last: 1599 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.036 water ... ammonia" filename: 3.036_water--ammonia first: 1600 last: 1609 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.037 water ... aniline" filename: 3.037_water--aniline first: 1610 last: 1619 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.038 water ... dimethylamine" filename: 3.038_water--dimethylamine first: 1620 last: 1629 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.039 water ... dimethyldiazene" filename: 3.039_water--dimethyldiazene first: 1630 last: 1639 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.040 water ... methylamine" filename: 3.040_water--methylamine first: 1640 last: 1649 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.041 water ... methylazide" filename: 3.041_water--methylazide first: 1650 last: 1659 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.042 water ... methylcyanate" filename: 3.042_water--methylcyanate first: 1660 last: 1669 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.043 water ... N-methyl-2-propanimine" filename: 3.043_water--Nmethyl2propanimine first: 1670 last: 1679 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.044 water ... pyridine" filename: 3.044_water--pyridine first: 1680 last: 1689 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.045 water ... trimethylamine" filename: 3.045_water--trimethylamine first: 1690 last: 1699 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.001 1H-pyrrole ... acetonitrile" filename: 4.001_1Hpyrrole--acetonitrile first: 1700 last: 1709 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.002 1H-pyrrole ... ammonia" filename: 4.002_1Hpyrrole--ammonia first: 1710 last: 1719 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.003 1H-pyrrole ... aniline" filename: 4.003_1Hpyrrole--aniline first: 1720 last: 1729 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.004 1H-pyrrole ... dimethylamine" filename: 4.004_1Hpyrrole--dimethylamine first: 1730 last: 1739 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.005 1H-pyrrole ... dimethyldiazene" filename: 4.005_1Hpyrrole--dimethyldiazene first: 1740 last: 1749 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.006 1H-pyrrole ... methylamine" filename: 4.006_1Hpyrrole--methylamine first: 1750 last: 1759 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.007 1H-pyrrole ... methylcyanate" filename: 4.007_1Hpyrrole--methylcyanate first: 1760 last: 1769 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.008 1H-pyrrole ... N-methyl-2-propanimine" filename: 4.008_1Hpyrrole--Nmethyl2propanimine first: 1770 last: 1779 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.009 1H-pyrrole ... pyridine" filename: 4.009_1Hpyrrole--pyridine first: 1780 last: 1789 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.010 1H-pyrrole ... trimethylamine" filename: 4.010_1Hpyrrole--trimethylamine first: 1790 last: 1799 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.011 ammonia ... ammonia" filename: 4.011_ammonia--ammonia first: 1800 last: 1809 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.012 ammonia ... dimethylamine" filename: 4.012_ammonia--dimethylamine first: 1810 last: 1819 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.013 ammonia ... dimethyldiazene" filename: 4.013_ammonia--dimethyldiazene first: 1820 last: 1829 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.014 ammonia ... methylamine" filename: 4.014_ammonia--methylamine first: 1830 last: 1839 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.015 ammonia ... N-methyl-2-propanimine" filename: 4.015_ammonia--Nmethyl2propanimine first: 1840 last: 1849 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.016 ammonia ... pyridine" filename: 4.016_ammonia--pyridine first: 1850 last: 1859 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.017 ammonia ... trimethylamine" filename: 4.017_ammonia--trimethylamine first: 1860 last: 1869 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.018 aniline ... ammonia" filename: 4.018_aniline--ammonia first: 1870 last: 1879 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.019 aniline ... aniline" filename: 4.019_aniline--aniline first: 1880 last: 1889 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.020 aniline ... dimethylamine" filename: 4.020_aniline--dimethylamine first: 1890 last: 1899 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.021 aniline ... dimethyldiazene" filename: 4.021_aniline--dimethyldiazene first: 1900 last: 1909 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.022 aniline ... methylamine" filename: 4.022_aniline--methylamine first: 1910 last: 1919 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.023 aniline ... methylcyanate" filename: 4.023_aniline--methylcyanate first: 1920 last: 1929 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.024 aniline ... N-methyl-2-propanimine" filename: 4.024_aniline--Nmethyl2propanimine first: 1930 last: 1939 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.025 aniline ... pyridine" filename: 4.025_aniline--pyridine first: 1940 last: 1949 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.026 aniline ... trimethylamine" filename: 4.026_aniline--trimethylamine first: 1950 last: 1959 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.027 dimethylamine ... acetonitrile" filename: 4.027_dimethylamine--acetonitrile first: 1960 last: 1969 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.028 dimethylamine ... ammonia" filename: 4.028_dimethylamine--ammonia first: 1970 last: 1979 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.029 dimethylamine ... aniline" filename: 4.029_dimethylamine--aniline first: 1980 last: 1989 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.030 dimethylamine ... dimethylamine" filename: 4.030_dimethylamine--dimethylamine first: 1990 last: 1999 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.031 dimethylamine ... dimethyldiazene" filename: 4.031_dimethylamine--dimethyldiazene first: 2000 last: 2009 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.032 dimethylamine ... methylazide" filename: 4.032_dimethylamine--methylazide first: 2010 last: 2019 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.033 dimethylamine ... N-methyl-2-propanimine" filename: 4.033_dimethylamine--Nmethyl2propanimine first: 2020 last: 2029 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.034 dimethylamine ... pyridine" filename: 4.034_dimethylamine--pyridine first: 2030 last: 2039 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.035 dimethylamine ... trimethylamine" filename: 4.035_dimethylamine--trimethylamine first: 2040 last: 2049 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.036 methylamine ... acetonitrile" filename: 4.036_methylamine--acetonitrile first: 2050 last: 2059 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.037 methylamine ... ammonia" filename: 4.037_methylamine--ammonia first: 2060 last: 2069 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.038 methylamine ... dimethylamine" filename: 4.038_methylamine--dimethylamine first: 2070 last: 2079 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.039 methylamine ... dimethyldiazene" filename: 4.039_methylamine--dimethyldiazene first: 2080 last: 2089 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.040 methylamine ... methylamine" filename: 4.040_methylamine--methylamine first: 2090 last: 2099 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.041 methylamine ... N-methyl-2-propanimine" filename: 4.041_methylamine--Nmethyl2propanimine first: 2100 last: 2109 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.042 methylamine ... pyridine" filename: 4.042_methylamine--pyridine first: 2110 last: 2119 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.043 methylamine ... trimethylamine" filename: 4.043_methylamine--trimethylamine first: 2120 last: 2129 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.044 N-methylacetamide ... acetonitrile" filename: 4.044_Nmethylacetamide--acetonitrile first: 2130 last: 2139 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.045 N-methylacetamide ... ammonia" filename: 4.045_Nmethylacetamide--ammonia first: 2140 last: 2149 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.046 N-methylacetamide ... aniline" filename: 4.046_Nmethylacetamide--aniline first: 2150 last: 2159 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.047 N-methylacetamide ... dimethylamine" filename: 4.047_Nmethylacetamide--dimethylamine first: 2160 last: 2169 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.048 N-methylacetamide ... dimethyldiazene" filename: 4.048_Nmethylacetamide--dimethyldiazene first: 2170 last: 2179 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.049 N-methylacetamide ... methylamine" filename: 4.049_Nmethylacetamide--methylamine first: 2180 last: 2189 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.050 N-methylacetamide ... methylazide" filename: 4.050_Nmethylacetamide--methylazide first: 2190 last: 2199 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.051 N-methylacetamide ... N-methyl-2-propanimine" filename: 4.051_Nmethylacetamide--Nmethyl2propanimine first: 2200 last: 2209 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.052 N-methylacetamide ... pyridine" filename: 4.052_Nmethylacetamide--pyridine first: 2210 last: 2219 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "4.053 N-methylacetamide ... trimethylamine" filename: 4.053_Nmethylacetamide--trimethylamine first: 2220 last: 2229 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "5.001 ethyne ... acetaldehyde" filename: 5.001_ethyne--acetaldehyde first: 2230 last: 2239 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "5.002 ethyne ... acetamide" filename: 5.002_ethyne--acetamide first: 2240 last: 2249 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "5.003 ethyne ... acetic acid" filename: 5.003_ethyne--aceticacid first: 2250 last: 2259 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "5.004 ethyne ... acetone" filename: 5.004_ethyne--acetone first: 2260 last: 2269 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "5.005 ethyne ... dimethylcarbonate" filename: 5.005_ethyne--dimethylcarbonate first: 2270 last: 2279 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "5.006 ethyne ... dimethylether" filename: 5.006_ethyne--dimethylether first: 2280 last: 2289 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "5.007 ethyne ... dimethylperoxide" filename: 5.007_ethyne--dimethylperoxide first: 2290 last: 2299 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "5.008 ethyne ... methanol" filename: 5.008_ethyne--methanol first: 2300 last: 2309 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "5.009 ethyne ... methylacetate" filename: 5.009_ethyne--methylacetate first: 2310 last: 2319 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "5.010 ethyne ... nitromethane" filename: 5.010_ethyne--nitromethane first: 2320 last: 2329 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "5.011 ethyne ... nitrosomethane" filename: 5.011_ethyne--nitrosomethane first: 2330 last: 2339 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "5.012 ethyne ... N-methylacetamide" filename: 5.012_ethyne--Nmethylacetamide first: 2340 last: 2349 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "5.013 ethyne ... phenol" filename: 5.013_ethyne--phenol first: 2350 last: 2359 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "5.014 ethyne ... water" filename: 5.014_ethyne--water first: 2360 last: 2369 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "5.015 methylacetate ... N-methylacetamide" filename: 5.015_methylacetate--Nmethylacetamide first: 2370 last: 2379 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "5.016 methylcyanate ... N-methylacetamide" filename: 5.016_methylcyanate--Nmethylacetamide first: 2380 last: 2389 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "5.017 methylisocyanide ... N-methylacetamide" filename: 5.017_methylisocyanide--Nmethylacetamide first: 2390 last: 2399 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "5.018 nitromethane ... N-methylacetamide" filename: 5.018_nitromethane--Nmethylacetamide first: 2400 last: 2409 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "5.019 nitrosomethane ... N-methylacetamide" filename: 5.019_nitrosomethane--Nmethylacetamide first: 2410 last: 2419 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "6.001 ethyne ... acetonitrile" filename: 6.001_ethyne--acetonitrile first: 2420 last: 2429 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "6.002 ethyne ... ammonia" filename: 6.002_ethyne--ammonia first: 2430 last: 2439 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "6.003 ethyne ... aniline" filename: 6.003_ethyne--aniline first: 2440 last: 2449 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "6.004 ethyne ... dimethylamine" filename: 6.004_ethyne--dimethylamine first: 2450 last: 2459 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "6.005 ethyne ... dimethyldiazene" filename: 6.005_ethyne--dimethyldiazene first: 2460 last: 2469 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "6.006 ethyne ... methylamine" filename: 6.006_ethyne--methylamine first: 2470 last: 2479 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "6.007 ethyne ... methylazide" filename: 6.007_ethyne--methylazide first: 2480 last: 2489 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "6.008 ethyne ... N-methyl-2-propanimine" filename: 6.008_ethyne--Nmethyl2propanimine first: 2490 last: 2499 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "6.009 ethyne ... pyridine" filename: 6.009_ethyne--pyridine first: 2500 last: 2509 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "6.010 ethyne ... trimethylamine" filename: 6.010_ethyne--trimethylamine first: 2510 last: 2519 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "6.011 furan ... methylamine" filename: 6.011_furan--methylamine first: 2520 last: 2529 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "6.012 methylcyanate ... ammonia" filename: 6.012_methylcyanate--ammonia first: 2530 last: 2539 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "6.013 methylcyanate ... dimethylamine" filename: 6.013_methylcyanate--dimethylamine first: 2540 last: 2549 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "6.014 methylcyanate ... methylamine" filename: 6.014_methylcyanate--methylamine first: 2550 last: 2559 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "6.015 methylisocyanide ... dimethylamine" filename: 6.015_methylisocyanide--dimethylamine first: 2560 last: 2569 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "6.016 methylisocyanide ... methylamine" filename: 6.016_methylisocyanide--methylamine first: 2570 last: 2579 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "6.017 nitromethane ... dimethylamine" filename: 6.017_nitromethane--dimethylamine first: 2580 last: 2589 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "6.018 nitromethane ... methylamine" filename: 6.018_nitromethane--methylamine first: 2590 last: 2599 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "6.019 nitrosomethane ... dimethylamine" filename: 6.019_nitrosomethane--dimethylamine first: 2600 last: 2609 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "6.020 nitrosomethane ... methylamine" filename: 6.020_nitrosomethane--methylamine first: 2610 last: 2619 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.001 1H-pyrrole ... furan" filename: 7.001_1Hpyrrole--furan first: 2620 last: 2629 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.002 1H-pyrrole ... methylazide" filename: 7.002_1Hpyrrole--methylazide first: 2630 last: 2639 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.003 1H-pyrrole ... methylisocyanide" filename: 7.003_1Hpyrrole--methylisocyanide first: 2640 last: 2649 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.004 1H-pyrrole ... nitrosomethane" filename: 7.004_1Hpyrrole--nitrosomethane first: 2650 last: 2659 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.005 acetic acid ... methylisocyanide" filename: 7.005_aceticacid--methylisocyanide first: 2660 last: 2669 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.006 ammonia ... acetonitrile" filename: 7.006_ammonia--acetonitrile first: 2670 last: 2679 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.007 ammonia ... methylazide" filename: 7.007_ammonia--methylazide first: 2680 last: 2689 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.008 ammonia ... methylisocyanide" filename: 7.008_ammonia--methylisocyanide first: 2690 last: 2699 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.009 ammonia ... nitromethane" filename: 7.009_ammonia--nitromethane first: 2700 last: 2709 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.010 ammonia ... nitrosomethane" filename: 7.010_ammonia--nitrosomethane first: 2710 last: 2719 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.011 aniline ... acetonitrile" filename: 7.011_aniline--acetonitrile first: 2720 last: 2729 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.012 aniline ... furan" filename: 7.012_aniline--furan first: 2730 last: 2739 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.013 aniline ... methylazide" filename: 7.013_aniline--methylazide first: 2740 last: 2749 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.014 aniline ... methylisocyanide" filename: 7.014_aniline--methylisocyanide first: 2750 last: 2759 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.015 aniline ... nitromethane" filename: 7.015_aniline--nitromethane first: 2760 last: 2769 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.016 aniline ... nitrosomethane" filename: 7.016_aniline--nitrosomethane first: 2770 last: 2779 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.017 aniline ... phenol" filename: 7.017_aniline--phenol first: 2780 last: 2789 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.018 benzene ... acetaldehyde" filename: 7.018_benzene--acetaldehyde first: 2790 last: 2799 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.019 benzene ... acetamide" filename: 7.019_benzene--acetamide first: 2800 last: 2809 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.020 benzene ... acetic acid" filename: 7.020_benzene--aceticacid first: 2810 last: 2819 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.021 benzene ... acetone" filename: 7.021_benzene--acetone first: 2820 last: 2829 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.022 benzene ... acetonitrile" filename: 7.022_benzene--acetonitrile first: 2830 last: 2839 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.023 benzene ... ammonia" filename: 7.023_benzene--ammonia first: 2840 last: 2849 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.024 benzene ... aniline" filename: 7.024_benzene--aniline first: 2850 last: 2859 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.025 benzene ... dimethylamine" filename: 7.025_benzene--dimethylamine first: 2860 last: 2869 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.026 benzene ... dimethylcarbonate" filename: 7.026_benzene--dimethylcarbonate first: 2870 last: 2879 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.027 benzene ... dimethyldiazene" filename: 7.027_benzene--dimethyldiazene first: 2880 last: 2889 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.028 benzene ... dimethylether" filename: 7.028_benzene--dimethylether first: 2890 last: 2899 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.029 benzene ... dimethylperoxide" filename: 7.029_benzene--dimethylperoxide first: 2900 last: 2909 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.030 benzene ... furan" filename: 7.030_benzene--furan first: 2910 last: 2919 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.031 benzene ... methanol" filename: 7.031_benzene--methanol first: 2920 last: 2929 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.032 benzene ... methylacetate" filename: 7.032_benzene--methylacetate first: 2930 last: 2939 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.033 benzene ... methylamine" filename: 7.033_benzene--methylamine first: 2940 last: 2949 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.034 benzene ... methylazide" filename: 7.034_benzene--methylazide first: 2950 last: 2959 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.035 benzene ... methylcyanate" filename: 7.035_benzene--methylcyanate first: 2960 last: 2969 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.036 benzene ... methylisocyanide" filename: 7.036_benzene--methylisocyanide first: 2970 last: 2979 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.037 benzene ... nitromethane" filename: 7.037_benzene--nitromethane first: 2980 last: 2989 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.038 benzene ... nitrosomethane" filename: 7.038_benzene--nitrosomethane first: 2990 last: 2999 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.039 benzene ... N-methyl-2-propanimine" filename: 7.039_benzene--Nmethyl2propanimine first: 3000 last: 3009 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.040 benzene ... N-methylacetamide" filename: 7.040_benzene--Nmethylacetamide first: 3010 last: 3019 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.041 benzene ... phenol" filename: 7.041_benzene--phenol first: 3020 last: 3029 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.042 benzene ... pyridine" filename: 7.042_benzene--pyridine first: 3030 last: 3039 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.043 benzene ... trimethylamine" filename: 7.043_benzene--trimethylamine first: 3040 last: 3049 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.044 benzene ... water" filename: 7.044_benzene--water first: 3050 last: 3059 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.045 dimethylamine ... furan" filename: 7.045_dimethylamine--furan first: 3060 last: 3069 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.046 dimethylamine ... methylacetate" filename: 7.046_dimethylamine--methylacetate first: 3070 last: 3079 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.047 dimethylamine ... methylazide" filename: 7.047_dimethylamine--methylazide first: 3080 last: 3089 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.048 ethene ... acetaldehyde" filename: 7.048_ethene--acetaldehyde first: 3090 last: 3099 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.049 ethene ... acetamide" filename: 7.049_ethene--acetamide first: 3100 last: 3109 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.050 ethene ... acetic acid" filename: 7.050_ethene--aceticacid first: 3110 last: 3119 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.051 ethene ... acetone" filename: 7.051_ethene--acetone first: 3120 last: 3129 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.052 ethene ... acetonitrile" filename: 7.052_ethene--acetonitrile first: 3130 last: 3139 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.053 ethene ... ammonia" filename: 7.053_ethene--ammonia first: 3140 last: 3149 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.054 ethene ... aniline" filename: 7.054_ethene--aniline first: 3150 last: 3159 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.055 ethene ... dimethylamine" filename: 7.055_ethene--dimethylamine first: 3160 last: 3169 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.056 ethene ... dimethylcarbonate" filename: 7.056_ethene--dimethylcarbonate first: 3170 last: 3179 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.057 ethene ... dimethyldiazene" filename: 7.057_ethene--dimethyldiazene first: 3180 last: 3189 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.058 ethene ... dimethylether" filename: 7.058_ethene--dimethylether first: 3190 last: 3199 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.059 ethene ... dimethylperoxide" filename: 7.059_ethene--dimethylperoxide first: 3200 last: 3209 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.060 ethene ... furan" filename: 7.060_ethene--furan first: 3210 last: 3219 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.061 ethene ... methanol" filename: 7.061_ethene--methanol first: 3220 last: 3229 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.062 ethene ... methylacetate" filename: 7.062_ethene--methylacetate first: 3230 last: 3239 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.063 ethene ... methylamine" filename: 7.063_ethene--methylamine first: 3240 last: 3249 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.064 ethene ... methylazide" filename: 7.064_ethene--methylazide first: 3250 last: 3259 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.065 ethene ... methylcyanate" filename: 7.065_ethene--methylcyanate first: 3260 last: 3269 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.066 ethene ... methylisocyanide" filename: 7.066_ethene--methylisocyanide first: 3270 last: 3279 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.067 ethene ... nitromethane" filename: 7.067_ethene--nitromethane first: 3280 last: 3289 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.068 ethene ... nitrosomethane" filename: 7.068_ethene--nitrosomethane first: 3290 last: 3299 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.069 ethene ... N-methyl-2-propanimine" filename: 7.069_ethene--Nmethyl2propanimine first: 3300 last: 3309 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.070 ethene ... N-methylacetamide" filename: 7.070_ethene--Nmethylacetamide first: 3310 last: 3319 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.071 ethene ... phenol" filename: 7.071_ethene--phenol first: 3320 last: 3329 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.072 ethene ... pyridine" filename: 7.072_ethene--pyridine first: 3330 last: 3339 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.073 ethene ... trimethylamine" filename: 7.073_ethene--trimethylamine first: 3340 last: 3349 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.074 ethene ... water" filename: 7.074_ethene--water first: 3350 last: 3359 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.075 ethyne ... furan" filename: 7.075_ethyne--furan first: 3360 last: 3369 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.076 ethyne ... methylcyanate" filename: 7.076_ethyne--methylcyanate first: 3370 last: 3379 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.077 ethyne ... methylisocyanide" filename: 7.077_ethyne--methylisocyanide first: 3380 last: 3389 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.078 methane ... acetaldehyde" filename: 7.078_methane--acetaldehyde first: 3390 last: 3399 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.079 methane ... acetamide" filename: 7.079_methane--acetamide first: 3400 last: 3409 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.080 methane ... acetic acid" filename: 7.080_methane--aceticacid first: 3410 last: 3419 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.081 methane ... acetone" filename: 7.081_methane--acetone first: 3420 last: 3429 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.082 methane ... acetonitrile" filename: 7.082_methane--acetonitrile first: 3430 last: 3439 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.083 methane ... ammonia" filename: 7.083_methane--ammonia first: 3440 last: 3449 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.084 methane ... aniline" filename: 7.084_methane--aniline first: 3450 last: 3459 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.085 methane ... dimethylamine" filename: 7.085_methane--dimethylamine first: 3460 last: 3469 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.086 methane ... dimethylcarbonate" filename: 7.086_methane--dimethylcarbonate first: 3470 last: 3479 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.087 methane ... dimethyldiazene" filename: 7.087_methane--dimethyldiazene first: 3480 last: 3489 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.088 methane ... dimethylether" filename: 7.088_methane--dimethylether first: 3490 last: 3499 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.089 methane ... dimethylperoxide" filename: 7.089_methane--dimethylperoxide first: 3500 last: 3509 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.090 methane ... furan" filename: 7.090_methane--furan first: 3510 last: 3519 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.091 methane ... methanol" filename: 7.091_methane--methanol first: 3520 last: 3529 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.092 methane ... methylacetate" filename: 7.092_methane--methylacetate first: 3530 last: 3539 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.093 methane ... methylamine" filename: 7.093_methane--methylamine first: 3540 last: 3549 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.094 methane ... methylazide" filename: 7.094_methane--methylazide first: 3550 last: 3559 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.095 methane ... methylcyanate" filename: 7.095_methane--methylcyanate first: 3560 last: 3569 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.096 methane ... methylisocyanide" filename: 7.096_methane--methylisocyanide first: 3570 last: 3579 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.097 methane ... nitromethane" filename: 7.097_methane--nitromethane first: 3580 last: 3589 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.098 methane ... nitrosomethane" filename: 7.098_methane--nitrosomethane first: 3590 last: 3599 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.099 methane ... N-methyl-2-propanimine" filename: 7.099_methane--Nmethyl2propanimine first: 3600 last: 3609 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.100 methane ... N-methylacetamide" filename: 7.100_methane--Nmethylacetamide first: 3610 last: 3619 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.101 methane ... phenol" filename: 7.101_methane--phenol first: 3620 last: 3629 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.102 methane ... pyridine" filename: 7.102_methane--pyridine first: 3630 last: 3639 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.103 methane ... trimethylamine" filename: 7.103_methane--trimethylamine first: 3640 last: 3649 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.104 methane ... water" filename: 7.104_methane--water first: 3650 last: 3659 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.105 methanol ... methylisocyanide" filename: 7.105_methanol--methylisocyanide first: 3660 last: 3669 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.106 methylamine ... methylazide" filename: 7.106_methylamine--methylazide first: 3670 last: 3679 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.107 methylamine ... phenol" filename: 7.107_methylamine--phenol first: 3680 last: 3689 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.108 N-methylacetamide ... acetaldehyde" filename: 7.108_Nmethylacetamide--acetaldehyde first: 3690 last: 3699 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.109 N-methylacetamide ... acetone" filename: 7.109_Nmethylacetamide--acetone first: 3700 last: 3709 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.110 N-methylacetamide ... dimethylcarbonate" filename: 7.110_Nmethylacetamide--dimethylcarbonate first: 3710 last: 3719 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.111 N-methylacetamide ... furan" filename: 7.111_Nmethylacetamide--furan first: 3720 last: 3729 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.112 phenol ... methylisocyanide" filename: 7.112_phenol--methylisocyanide first: 3730 last: 3739 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "7.113 water ... methylisocyanide" filename: 7.113_water--methylisocyanide first: 3740 last: 3749 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] #=============================================================================== # Alternative data #=============================================================================== alternative_reference: # The following values are the components of the benchmark calculations # Calculated in Psi4, with density fitting, CP-corrected # HF energies "HF/aDZ": - [ 0.4756, -3.4292, -5.9000, -7.3594, -8.1164, -8.3965, -8.3609, -7.3230, -5.0140, -2.2377 ] - [ -2.3776, -8.0643, -11.6869, -13.8441, -14.9674, -15.3715, -15.2861, -13.5269, -9.5175, -4.3635 ] - [ 1.3003, -2.6556, -5.1940, -6.7298, -7.5654, -7.9212, -7.9554, -7.0832, -4.9327, -2.2421 ] - [ 1.4905, -2.5896, -5.2390, -6.8758, -7.8034, -8.2410, -8.3453, -7.6055, -5.4773, -2.6154 ] - [ 2.5464, -1.2235, -3.6618, -5.1592, -5.9997, -6.3900, -6.4777, -5.8106, -3.9616, -1.6549 ] - [ 2.9083, -0.6835, -2.9855, -4.3853, -5.1647, -5.5254, -5.6084, -5.0176, -3.4105, -1.4462 ] - [ 3.4092, -0.0155, -2.1804, -3.4759, -4.1819, -4.4956, -4.5528, -3.9777, -2.5702, -0.9887 ] - [ 1.2781, -2.6179, -5.1603, -6.7394, -7.6385, -8.0630, -8.1605, -7.3918, -5.1519, -2.1703 ] - [ 1.4236, -2.5261, -5.0776, -6.6364, -7.4984, -7.8798, -7.9368, -7.1093, -4.9645, -2.2257 ] - [ 4.4442, 0.9679, -1.2452, -2.5943, -3.3595, -3.7352, -3.8554, -3.4748, -2.3770, -1.1126 ] - [ 2.4132, -1.3833, -3.7976, -5.2516, -6.0475, -6.3989, -6.4550, -5.7422, -3.9767, -1.8149 ] - [ 3.6608, 0.2210, -1.9730, -3.3074, -4.0569, -4.4141, -4.5120, -4.0341, -2.7239, -1.1779 ] - [ -0.4978, -4.6052, -7.2542, -8.8641, -9.7381, -10.0991, -10.1105, -9.0618, -6.4616, -3.0160 ] - [ 1.0697, -2.7155, -5.1712, -6.6848, -7.5372, -7.9303, -8.0077, -7.2173, -5.0075, -2.1060 ] - [ 2.5128, -0.3766, -2.2211, -3.3440, -3.9747, -4.2727, -4.3480, -3.8970, -2.6791, -1.2052 ] - [ 2.1808, -0.9695, -2.9916, -4.2268, -4.9202, -5.2452, -5.3227, -4.7891, -3.3241, -1.5045 ] - [ 2.7102, -0.2617, -2.1626, -3.3229, -3.9771, -4.2886, -4.3705, -3.9151, -2.6643, -1.1610 ] - [ 2.3745, -0.6005, -2.5028, -3.6613, -4.3108, -4.6160, -4.6908, -4.2112, -2.9106, -1.3231 ] - [ 2.1540, -0.8061, -2.6965, -3.8458, -4.4881, -4.7873, -4.8570, -4.3669, -3.0470, -1.3942 ] - [ 3.9860, 0.9587, -0.9916, -2.1982, -2.8977, -3.2554, -3.3853, -3.0801, -2.0585, -0.8609 ] - [ 4.7786, 1.7922, -0.1424, -1.3560, -2.0795, -2.4721, -2.6428, -2.4748, -1.6618, -0.6794 ] - [ 5.6190, 2.8186, 0.9964, -0.1593, -0.8631, -1.2633, -1.4628, -1.4670, -1.0099, -0.4388 ] - [ 2.7457, -0.0738, -1.8624, -2.9425, -3.5426, -3.8218, -3.8890, -3.4576, -2.3283, -1.0258 ] - [ 2.3070, -0.5774, -2.4151, -3.5298, -4.1514, -4.4404, -4.5080, -4.0400, -2.7887, -1.2448 ] - [ 3.1131, 0.1585, -1.7392, -2.9046, -3.5670, -3.8865, -3.9763, -3.5580, -2.4015, -1.0228 ] - [ 3.6871, 1.0970, -0.5698, -1.6049, -2.2107, -2.5263, -2.6482, -2.4338, -1.6559, -0.7095 ] - [ 1.4878, -1.6020, -3.5752, -4.7701, -5.4298, -5.7270, -5.7820, -5.2061, -3.6963, -1.7613 ] - [ 4.6855, 1.8837, 0.0570, -1.0996, -1.7985, -2.1864, -2.3647, -2.2526, -1.5377, -0.6410 ] - [ 2.3975, -0.2139, -1.8542, -2.8323, -3.3650, -3.6016, -3.6439, -3.2040, -2.1496, -0.9539 ] - [ 2.8169, -0.3776, -2.4612, -3.7669, -4.5338, -4.9304, -5.0744, -4.7000, -3.3777, -1.5878 ] - [ 0.6438, -3.2103, -5.7165, -7.2583, -8.1173, -8.5001, -8.5557, -7.6779, -5.3475, -2.3386 ] - [ 2.8495, -0.5708, -2.8173, -4.2358, -5.0765, -5.5180, -5.6860, -5.3070, -3.8659, -1.8568 ] - [ 7.6355, 3.3965, 0.5075, -1.4257, -2.6841, -3.4663, -3.9138, -4.1287, -3.2507, -1.6599 ] - [ 2.6141, -0.6659, -2.7870, -4.0971, -4.8473, -5.2163, -5.3290, -4.8666, -3.4348, -1.5809 ] - [ 4.9912, 1.5325, -0.7363, -2.1736, -3.0376, -3.5100, -3.7173, -3.5020, -2.4176, -1.0126 ] - [ 5.4868, 2.4516, 0.4498, -0.8392, -1.6395, -2.1060, -2.3453, -2.3422, -1.6844, -0.7637 ] - [ 2.5584, -0.6580, -2.7336, -4.0128, -4.7434, -5.1011, -5.2082, -4.7499, -3.3616, -1.5694 ] - [ 2.9748, -0.3924, -2.5979, -3.9871, -4.8084, -5.2386, -5.4019, -5.0374, -3.6568, -1.7153 ] - [ 4.5109, 1.2001, -0.9931, -2.4013, -3.2617, -3.7417, -3.9592, -3.7671, -2.6755, -1.1461 ] - [ 4.7522, 1.9201, 0.0438, -1.1696, -1.9240, -2.3612, -2.5800, -2.5378, -1.8194, -0.7938 ] - [ 1.7967, -1.8306, -4.2122, -5.7107, -6.5890, -7.0373, -7.1912, -6.7052, -5.0008, -2.5067 ] - [ 5.2111, 2.0246, -0.0884, -1.4531, -2.3010, -2.7941, -3.0445, -3.0114, -2.2011, -1.0200 ] - [ 1.5050, -1.3496, -3.1497, -4.2223, -4.8007, -5.0480, -5.0765, -4.5088, -3.1409, -1.4645 ] - [ 2.0152, -0.7998, -2.5796, -3.6473, -4.2315, -4.4908, -4.5340, -4.0174, -2.7478, -1.2416 ] - [ 1.1068, -1.9416, -3.8712, -5.0231, -5.6426, -5.9030, -5.9242, -5.2629, -3.6695, -1.7208 ] - [ 2.2051, -0.7036, -2.5460, -3.6537, -4.2617, -4.5333, -4.5811, -4.0531, -2.7441, -1.2045 ] - [ 1.8487, -1.0538, -2.8923, -3.9954, -4.5977, -4.8629, -4.9040, -4.3535, -2.9959, -1.3707 ] - [ 1.5392, -1.3299, -3.1407, -4.2218, -4.8064, -5.0574, -5.0872, -4.5147, -3.1306, -1.4395 ] - [ 2.5362, -0.2846, -2.0678, -3.1380, -3.7258, -3.9915, -4.0449, -3.5727, -2.3847, -1.0340 ] - [ 3.2623, 0.6119, -1.0722, -2.0978, -2.6799, -2.9657, -3.0555, -2.7403, -1.8253, -0.7739 ] - [ 3.1346, 0.8112, -0.6384, -1.5023, -1.9778, -2.1985, -2.2552, -1.9671, -1.2553, -0.5039 ] - [ 2.2777, -0.4778, -2.2110, -3.2431, -3.8022, -4.0463, -4.0836, -3.5866, -2.4000, -1.0570 ] - [ 1.8097, -0.9985, -2.7713, -3.8314, -4.4074, -4.6587, -4.6949, -4.1619, -2.8594, -1.2832 ] - [ 2.6112, -0.2505, -2.0687, -3.1675, -3.7750, -4.0504, -4.1052, -3.6210, -2.4245, -1.0342 ] - [ 3.2247, 0.7215, -0.8728, -1.8487, -2.4069, -2.6846, -2.7763, -2.5034, -1.6843, -0.7211 ] - [ 0.9459, -2.0429, -3.9351, -5.0651, -5.6734, -5.9300, -5.9526, -5.3139, -3.7602, -1.8004 ] - [ 3.1607, 0.6559, -0.9333, -1.8999, -2.4474, -2.7152, -2.7982, -2.5007, -1.6473, -0.6695 ] - [ 2.0131, -0.5509, -2.1489, -3.0895, -3.5895, -3.7976, -3.8152, -3.3204, -2.2177, -0.9867 ] - [ -1.5675, -8.2777, -12.4715, -14.9103, -16.1287, -16.5126, -16.3412, -14.2023, -9.6564, -4.1034 ] - [ 2.7087, -1.5266, -4.3140, -6.0600, -7.0665, -7.5546, -7.6834, -6.9116, -4.6888, -1.9668 ] - [ 3.1775, 0.1208, -1.8235, -3.0037, -3.6641, -3.9745, -4.0534, -3.6149, -2.4828, -1.1616 ] - [ 2.7965, -0.8663, -3.2699, -4.7787, -5.6572, -6.0953, -6.2294, -5.6652, -3.9580, -1.7773 ] - [ 3.6544, 0.5353, -1.4943, -2.7646, -3.5098, -3.8946, -4.0352, -3.7063, -2.5896, -1.1760 ] - [ 7.8890, 3.6460, 0.8595, -0.9190, -2.0072, -2.6295, -2.9430, -2.9515, -2.1554, -1.0272 ] - [ 3.7485, 0.4462, -1.7088, -3.0627, -3.8622, -4.2815, -4.4432, -4.1304, -2.9641, -1.4106 ] - [ 2.8048, -0.1454, -2.0314, -3.1813, -3.8288, -4.1377, -4.2213, -3.7939, -2.6175, -1.2053 ] - [ 4.6831, 1.5380, -0.4915, -1.7556, -2.4991, -2.8916, -3.0508, -2.8308, -1.9503, -0.8630 ] - [ 2.8500, -0.0704, -1.9322, -3.0648, -3.7013, -4.0041, -4.0857, -3.6714, -2.5473, -1.2008 ] - [ 3.3930, 0.2500, -1.7924, -3.0671, -3.8108, -4.1905, -4.3236, -3.9616, -2.7794, -1.2814 ] - [ 2.6006, 0.0914, -1.4948, -2.4578, -3.0020, -3.2676, -3.3515, -3.0801, -2.2768, -1.2245 ] - [ 2.6704, -0.7081, -2.9128, -4.2912, -5.0946, -5.5021, -5.6402, -5.2086, -3.7898, -1.8712 ] - [ 5.3494, 2.3192, 0.3303, -0.9396, -1.7160, -2.1558, -2.3691, -2.3146, -1.6445, -0.7540 ] - [ 2.0097, -0.5588, -2.1649, -3.1161, -3.6275, -3.8471, -3.8764, -3.4198, -2.3595, -1.1183 ] - [ 3.4980, 1.0994, -0.4478, -1.4085, -1.9678, -2.2561, -2.3659, -2.1737, -1.4824, -0.6456 ] - [ 3.5018, 0.8601, -0.8510, -1.9182, -2.5419, -2.8631, -2.9818, -2.7330, -1.8816, -0.8353 ] - [ 3.7753, 1.2279, -0.4188, -1.4439, -2.0424, -2.3522, -2.4711, -2.2672, -1.5302, -0.6474 ] - [ 3.5766, 1.1235, -0.4604, -1.4459, -2.0215, -2.3199, -2.4347, -2.2398, -1.5310, -0.6707 ] - [ 3.7359, 1.1751, -0.4940, -1.5454, -2.1711, -2.5066, -2.6478, -2.4841, -1.7418, -0.7832 ] - [ 4.8410, 2.3105, 0.6837, -0.3295, -0.9294, -1.2552, -1.4033, -1.3430, -0.8920, -0.3701 ] - [ 4.9733, 2.4470, 0.8492, -0.1291, -0.6988, -1.0040, -1.1417, -1.0914, -0.6947, -0.2546 ] - [ 4.1514, 1.6299, 0.0876, -0.8116, -1.2962, -1.5199, -1.5842, -1.3672, -0.8238, -0.2924 ] - [ 3.7981, 1.3743, -0.2004, -1.1903, -1.7796, -2.0971, -2.2339, -2.1014, -1.4521, -0.6266 ] - [ 3.7353, 1.5254, 0.1057, -0.7732, -1.2870, -1.5588, -1.6739, -1.5668, -1.0574, -0.4557 ] - [ 3.6652, 1.1162, -0.5478, -1.6001, -2.2309, -2.5733, -2.7214, -2.5698, -1.8280, -0.8411 ] - [ 4.1610, 1.9128, 0.4590, -0.4514, -0.9928, -1.2871, -1.4196, -1.3443, -0.8669, -0.3102 ] - [ 8.9450, 4.8417, 2.0975, 0.2983, -0.8493, -1.5525, -1.9560, -2.2210, -1.7008, -0.7934 ] - [ 5.9967, 1.8954, -0.8776, -2.7001, -3.8459, -4.5128, -4.8442, -4.7370, -3.4853, -1.6243 ] - [ 8.3525, 4.5309, 1.9383, 0.2121, -0.9065, -1.6026, -2.0089, -2.2905, -1.7713, -0.8226 ] - 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[ 10.1800, ~, ~, ~, 0.9475, ~, ~, ~, ~, -0.3330 ] - [ 8.3118, ~, ~, ~, -0.0907, ~, ~, ~, ~, -0.3892 ] - [ 6.5422, ~, ~, ~, 0.0078, ~, ~, ~, ~, -0.2906 ] - [ 3.8386, ~, ~, ~, -1.3746, ~, ~, ~, ~, -0.4211 ] - [ 6.7419, ~, ~, ~, -0.5926, ~, ~, ~, ~, -0.3768 ] - [ 7.6032, ~, ~, ~, 0.2460, ~, ~, ~, ~, -0.2052 ] - [ 5.8723, ~, ~, ~, -1.0147, ~, ~, ~, ~, -0.4164 ] - [ 6.1185, ~, ~, ~, -1.1622, ~, ~, ~, ~, -0.5429 ] - [ 6.0595, ~, ~, ~, -1.3472, ~, ~, ~, ~, -0.4576 ] - [ 6.8936, ~, ~, ~, -0.6637, ~, ~, ~, ~, -0.3754 ] - [ 2.4922, ~, ~, ~, -3.7741, ~, ~, ~, ~, -1.5964 ] - [ 2.9527, ~, ~, ~, -3.7509, ~, ~, ~, ~, -1.3550 ] - [ 8.2065, ~, ~, ~, -1.3865, ~, ~, ~, ~, -1.1232 ] - [ 5.6571, ~, ~, ~, -2.9797, ~, ~, ~, ~, -1.2807 ] - [ 5.9297, ~, ~, ~, -1.6152, ~, ~, ~, ~, -0.7782 ] - [ 4.5374, ~, ~, ~, -3.3470, ~, ~, ~, ~, -1.3509 ] - [ 5.3716, ~, ~, ~, -1.6914, ~, ~, ~, ~, -0.7755 ] - [ 4.6000, ~, ~, ~, -4.0883, ~, ~, ~, ~, -1.7386 ] - [ 4.3375, ~, ~, ~, -3.7257, ~, ~, ~, ~, -1.5214 ] - [ 7.0047, ~, ~, ~, -2.4423, ~, ~, ~, ~, -1.1545 ] - [ 2.6559, ~, ~, ~, -1.9820, ~, ~, ~, ~, -0.5344 ] - [ 2.3862, 0.0220, -1.4764, -2.3775, -2.8724, -3.0962, -3.1429, -2.7758, -1.8634, -0.8039 ] - [ 3.0923, ~, ~, ~, -1.9626, ~, ~, ~, ~, -0.5358 ] - [ 2.6323, ~, ~, ~, -2.2394, ~, ~, ~, ~, -0.6169 ] - [ 2.8635, ~, ~, ~, -2.3144, ~, ~, ~, ~, -0.6356 ] - [ 3.6010, ~, ~, ~, -1.5626, ~, ~, ~, ~, -0.4428 ] - [ 3.9678, ~, ~, ~, -1.0191, ~, ~, ~, ~, -0.3444 ] - [ 2.8352, ~, ~, ~, -2.0096, ~, ~, ~, ~, -0.5417 ] - [ 2.9264, ~, ~, ~, -2.1551, ~, ~, ~, ~, -0.5800 ] - [ 4.3956, ~, ~, ~, -1.2499, ~, ~, ~, ~, -0.3984 ] - [ 3.0125, ~, ~, ~, -0.8905, ~, ~, ~, ~, -0.2578 ] - [ 2.3266, ~, ~, ~, -3.0001, ~, ~, ~, ~, -0.8419 ] - [ 3.5283, ~, ~, ~, -1.0233, ~, ~, ~, ~, -0.3127 ] - [ 2.0782, ~, ~, ~, -2.0424, ~, ~, ~, ~, -0.5001 ] - [ 9.7398, ~, ~, ~, -0.8002, ~, ~, ~, ~, -0.5282 ] - [ 4.4866, ~, ~, ~, -4.5080, ~, ~, ~, ~, -1.8434 ] - [ 7.1495, ~, ~, ~, -2.0130, ~, ~, ~, ~, -1.2294 ] - [ 5.5616, ~, ~, ~, -4.3195, ~, ~, ~, ~, -1.5759 ] - [ 7.1861, ~, ~, ~, -1.8805, ~, ~, ~, ~, -0.9085 ] - [ 2.2034, ~, ~, ~, -2.1845, ~, ~, ~, ~, -0.6029 ] - [ 2.4189, ~, ~, ~, -2.4965, ~, ~, ~, ~, -0.6039 ] - [ 4.4035, ~, ~, ~, -1.0546, ~, ~, ~, ~, -0.4082 ] - [ 4.4944, ~, ~, ~, -1.9441, ~, ~, ~, ~, -0.5858 ] - [ 3.7202, 1.4938, 0.0677, -0.8096, -1.3160, -1.5762, -1.6764, -1.5184, -0.9573, -0.3454 ] - [ 3.4282, ~, ~, ~, -2.2916, ~, ~, ~, ~, -0.6148 ] - [ 4.0145, ~, ~, ~, -1.1734, ~, ~, ~, ~, -0.3467 ] - [ 3.3567, 0.7296, -0.9734, -2.0282, -2.6343, -2.9351, -3.0328, -2.7238, -1.8000, -0.7305 ] - [ 3.8638, ~, ~, ~, -2.1019, ~, ~, ~, ~, -0.6007 ] - [ 4.2850, ~, ~, ~, -1.9749, ~, ~, ~, ~, -0.5816 ] - [ 5.1617, ~, ~, ~, -0.9476, ~, ~, ~, ~, -0.2814 ] - [ 3.4765, ~, ~, ~, -2.9571, ~, ~, ~, ~, -0.6594 ] - [ 5.2647, ~, ~, ~, -2.1722, ~, ~, ~, ~, -0.6120 ] - [ 4.7200, ~, ~, ~, -2.4335, ~, ~, ~, ~, -0.6508 ] - [ 7.5569, ~, ~, ~, -0.5331, ~, ~, ~, ~, -0.4914 ] - [ 5.8999, ~, ~, ~, -1.0354, ~, ~, ~, ~, -0.4944 ] - [ 5.6511, ~, ~, ~, -2.3463, ~, ~, ~, ~, -0.5990 ] - [ 6.0681, ~, ~, ~, -2.2717, ~, ~, ~, ~, -0.7524 ] - [ 6.3230, ~, ~, ~, -0.3843, ~, ~, ~, ~, -0.3188 ] - [ 5.2636, ~, ~, ~, -0.8399, ~, ~, ~, ~, -0.3587 ] - [ 9.0597, ~, ~, ~, -0.1647, ~, ~, ~, ~, -0.3827 ] - [ 11.6373, ~, ~, ~, 0.0696, ~, ~, ~, ~, -0.4838 ] - [ 11.9340, ~, ~, ~, -0.8789, ~, ~, ~, ~, -0.6546 ] - [ 11.1506, ~, ~, ~, -0.5070, ~, ~, ~, ~, -0.5435 ] - [ 7.1884, ~, ~, ~, -2.8242, ~, ~, ~, ~, -1.3778 ] - [ 4.4345, ~, ~, ~, -2.3382, ~, ~, ~, ~, -0.6741 ] - [ 5.9610, ~, ~, ~, -0.8646, ~, ~, ~, ~, -0.4585 ] - [ 4.9439, ~, ~, ~, -1.5038, ~, ~, ~, ~, -0.5862 ] - [ 4.0428, ~, ~, ~, -3.0700, ~, ~, ~, ~, -0.7910 ] - [ 4.8415, ~, ~, ~, -1.2365, ~, ~, ~, ~, -0.4462 ] - [ 11.6984, ~, ~, ~, -0.9442, ~, ~, ~, ~, -0.8824 ] - [ 12.0780, ~, ~, ~, 1.3929, ~, ~, ~, ~, -0.3105 ] - [ 14.2644, ~, ~, ~, 0.8322, ~, ~, ~, ~, -0.4644 ] - [ 9.3537, ~, ~, ~, -0.3527, ~, ~, ~, ~, -0.6655 ] - [ 14.5589, ~, ~, ~, -1.4279, ~, ~, ~, ~, -0.8618 ] - [ 16.8133, ~, ~, ~, 1.0239, ~, ~, ~, ~, -0.5786 ] - [ 12.6167, ~, ~, ~, 0.3107, ~, ~, ~, ~, -0.7254 ] - [ 11.8672, ~, ~, ~, 0.7619, ~, ~, ~, ~, -0.3169 ] - [ 9.8644, ~, ~, ~, -0.0550, ~, ~, ~, ~, -0.5503 ] - [ 5.5430, ~, ~, ~, -0.9858, ~, ~, ~, ~, -0.5036 ] - [ 14.5182, ~, ~, ~, 1.2800, ~, ~, ~, ~, -0.2612 ] - [ 10.5399, ~, ~, ~, 0.3040, ~, ~, ~, ~, -0.4340 ] - [ 3.2110, ~, ~, ~, -0.4760, ~, ~, ~, ~, -0.1805 ] - [ 25.4704, ~, ~, ~, 4.4660, ~, ~, ~, ~, 0.1018 ] - [ 7.6968, ~, ~, ~, 0.5854, ~, ~, ~, ~, -0.1558 ] - [ 14.2403, ~, ~, ~, 1.6677, ~, ~, ~, ~, -0.2970 ] - [ 12.4039, ~, ~, ~, 2.0187, ~, ~, ~, ~, -0.0889 ] - [ 11.1352, ~, ~, ~, 1.8369, ~, ~, ~, ~, -0.0880 ] - [ 11.4462, ~, ~, ~, 1.7334, ~, ~, ~, ~, -0.1438 ] - [ 18.6034, ~, ~, ~, 3.1584, ~, ~, ~, ~, 0.1012 ] - [ 9.8120, ~, ~, ~, 0.1614, ~, ~, ~, ~, -0.4336 ] - [ 13.9017, ~, ~, ~, 1.6956, ~, ~, ~, ~, -0.1951 ] - [ 5.9687, ~, ~, ~, 0.1383, ~, ~, ~, ~, -0.1647 ] - [ 13.8162, ~, ~, ~, 1.2702, ~, ~, ~, ~, -0.2553 ] - [ 11.7289, ~, ~, ~, 0.0859, ~, ~, ~, ~, -0.5516 ] - [ 11.1598, ~, ~, ~, 0.8161, ~, ~, ~, ~, -0.3603 ] - [ 11.7433, ~, ~, ~, -0.1724, ~, ~, ~, ~, -0.5046 ] - [ 10.8517, ~, ~, ~, 0.7242, ~, ~, ~, ~, -0.3062 ] - [ 15.0907, ~, ~, ~, 2.3702, ~, ~, ~, ~, -0.2120 ] - [ 13.2473, ~, ~, ~, 0.8702, ~, ~, ~, ~, -0.5201 ] - [ 10.9892, ~, ~, ~, -0.0849, ~, ~, ~, ~, -0.5909 ] - [ 23.4813, 14.8460, 9.3443, 5.8625, 3.6715, 2.2988, 1.4415, 0.3642, 0.0356, -0.0203 ] - [ 7.7220, ~, ~, ~, 0.7041, ~, ~, ~, ~, -0.1426 ] - [ 6.0540, ~, ~, ~, -0.6383, ~, ~, ~, ~, -0.4441 ] - [ 11.2325, ~, ~, ~, 1.3134, ~, ~, ~, ~, -0.1650 ] - [ 8.7605, ~, ~, ~, 0.1489, ~, ~, ~, ~, -0.2712 ] - [ 9.0567, 5.3549, 2.8667, 1.2255, 0.1694, -0.4869, -0.8736, -1.1884, -0.8850, -0.3662 ] - [ 4.7942, ~, ~, ~, 0.0483, ~, ~, ~, ~, -0.1523 ] - [ 6.1947, ~, ~, ~, -0.7879, ~, ~, ~, ~, -0.3280 ] - [ 7.3929, ~, ~, ~, 0.3830, ~, ~, ~, ~, -0.1067 ] - [ 9.0708, ~, ~, ~, 0.4826, ~, ~, ~, ~, -0.1581 ] - [ 8.0355, ~, ~, ~, 0.0557, ~, ~, ~, ~, -0.1758 ] - [ 3.0994, ~, ~, ~, -0.2947, ~, ~, ~, ~, -0.1247 ] - [ 10.3082, ~, ~, ~, 1.1013, ~, ~, ~, ~, -0.1361 ] - [ 6.8168, ~, ~, ~, 0.5766, ~, ~, ~, ~, -0.0922 ] - [ 9.5695, ~, ~, ~, 0.6746, ~, ~, ~, ~, -0.1664 ] - [ 9.1698, ~, ~, ~, 1.0842, ~, ~, ~, ~, -0.0703 ] - [ 5.9695, ~, ~, ~, 0.5692, ~, ~, ~, ~, -0.0638 ] - [ 7.7804, ~, ~, ~, 0.5513, ~, ~, ~, ~, -0.0792 ] - [ 7.9905, ~, ~, ~, 0.7800, ~, ~, ~, ~, -0.0792 ] - [ 5.9270, ~, ~, ~, 0.1002, ~, ~, ~, ~, -0.1158 ] - [ 8.6059, ~, ~, ~, 0.6588, ~, ~, ~, ~, -0.0753 ] - [ 5.7833, ~, ~, ~, 0.1700, ~, ~, ~, ~, -0.1118 ] - [ 8.8446, ~, ~, ~, 0.8668, ~, ~, ~, ~, -0.1214 ] - [ 8.0757, ~, ~, ~, 0.1273, ~, ~, ~, ~, -0.2587 ] - [ 8.4385, ~, ~, ~, 0.4582, ~, ~, ~, ~, -0.1460 ] - [ 8.7124, ~, ~, ~, -0.1878, ~, ~, ~, ~, -0.2320 ] - [ 7.0821, ~, ~, ~, 0.4747, ~, ~, ~, ~, -0.1292 ] - [ 9.1371, ~, ~, ~, 1.1525, ~, ~, ~, ~, -0.0848 ] - [ 8.0419, ~, ~, ~, 0.4680, ~, ~, ~, ~, -0.1502 ] - [ 5.7839, ~, ~, ~, -0.7556, ~, ~, ~, ~, -0.3547 ] - [ 9.1670, ~, ~, ~, 1.0729, ~, ~, ~, ~, -0.1019 ] - [ 6.8371, ~, ~, ~, 0.6544, ~, ~, ~, ~, -0.0860 ] - [ 5.0341, ~, ~, ~, -0.7820, ~, ~, ~, ~, -0.2796 ] - [ 6.3993, ~, ~, ~, 0.0264, ~, ~, ~, ~, -0.1751 ] - [ 5.0497, ~, ~, ~, -1.4620, ~, ~, ~, ~, -0.5628 ] - [ 7.0082, ~, ~, ~, -0.3517, ~, ~, ~, ~, -0.2747 ] - [ 4.8890, ~, ~, ~, 0.5192, ~, ~, ~, ~, -0.0221 ] - [ 5.7232, ~, ~, ~, 0.5862, ~, ~, ~, ~, -0.0265 ] - [ 5.7221, ~, ~, ~, 0.5978, ~, ~, ~, ~, -0.0174 ] - [ 5.6179, ~, ~, ~, 0.6749, ~, ~, ~, ~, -0.0249 ] - [ 4.5921, ~, ~, ~, 0.4594, ~, ~, ~, ~, -0.0331 ] - [ 2.9244, ~, ~, ~, 0.1093, ~, ~, ~, ~, -0.0334 ] - [ 9.3534, ~, ~, ~, 1.2235, ~, ~, ~, ~, -0.0097 ] - [ 5.4565, ~, ~, ~, 0.6433, ~, ~, ~, ~, -0.0304 ] - [ 7.8533, ~, ~, ~, 0.9079, ~, ~, ~, ~, -0.0128 ] - [ 6.5310, ~, ~, ~, 0.8833, ~, ~, ~, ~, -0.0069 ] - [ 4.9578, ~, ~, ~, 0.6123, ~, ~, ~, ~, -0.0217 ] - [ 5.9453, ~, ~, ~, 0.8396, ~, ~, ~, ~, -0.0079 ] - [ 7.3096, ~, ~, ~, 0.9258, ~, ~, ~, ~, -0.0053 ] - [ 3.9954, ~, ~, ~, 0.4222, ~, ~, ~, ~, -0.0400 ] - [ 7.0293, ~, ~, ~, 0.7699, ~, ~, ~, ~, -0.0165 ] - [ 4.5684, ~, ~, ~, 0.4215, ~, ~, ~, ~, -0.0296 ] - [ 6.2412, ~, ~, ~, 0.7805, ~, ~, ~, ~, -0.0160 ] - [ 5.5080, ~, ~, ~, 0.6195, ~, ~, ~, ~, -0.0366 ] - [ 4.7953, ~, ~, ~, 0.5693, ~, ~, ~, ~, -0.0259 ] - [ 5.7437, ~, ~, ~, 0.4919, ~, ~, ~, ~, -0.0337 ] - [ 4.9489, ~, ~, ~, 0.5878, ~, ~, ~, ~, -0.0144 ] - [ 7.4714, ~, ~, ~, 0.9966, ~, ~, ~, ~, -0.0176 ] - [ 6.4395, ~, ~, ~, 0.7859, ~, ~, ~, ~, -0.0286 ] - [ 9.3138, ~, ~, ~, 1.2692, ~, ~, ~, ~, -0.0060 ] - [ 8.2864, ~, ~, ~, 1.1522, ~, ~, ~, ~, -0.0039 ] - [ 5.4607, ~, ~, ~, 0.6798, ~, ~, ~, ~, -0.0285 ] - [ 2.9429, ~, ~, ~, 0.1804, ~, ~, ~, ~, -0.0411 ] - [ 6.3350, 3.0254, 0.9113, -0.3961, -1.1675, -1.5885, -1.7851, -1.7380, -1.1998, -0.5467 ] - [ 8.3507, ~, ~, ~, -0.3564, ~, ~, ~, ~, -0.4470 ] - [ 11.4274, ~, ~, ~, 1.1268, ~, ~, ~, ~, -0.2182 ] - [ 8.9454, ~, ~, ~, -2.5490, ~, ~, ~, ~, -1.0024 ] - [ 10.7857, ~, ~, ~, -2.4195, ~, ~, ~, ~, -1.0496 ] - [ 10.7782, ~, ~, ~, -2.9481, ~, ~, ~, ~, -1.1211 ] - [ 12.4238, ~, ~, ~, 0.8821, ~, ~, ~, ~, -0.3647 ] - [ 10.8674, ~, ~, ~, -0.2346, ~, ~, ~, ~, -0.7735 ] - [ 5.6349, ~, ~, ~, -1.8277, ~, ~, ~, ~, -0.6449 ] # MP2 correlation energies "corr_MP2/aDZ": - [ -1.6231, -1.4948, -1.3332, -1.1597, -0.9876, -0.8247, -0.6754, -0.3218, 0.0044, 0.1662 ] - [ -2.7698, -2.5875, -2.3523, -2.0948, -1.8359, -1.5886, -1.3602, -0.8096, -0.2693, 0.1048 ] - [ -2.4061, -2.1587, -1.9061, -1.6628, -1.4366, -1.2312, -1.0476, -0.6202, -0.2114, 0.0554 ] - [ -4.6478, -4.0832, -3.5605, -3.0861, -2.6620, -2.2871, -1.9584, -1.2097, -0.5072, -0.0343 ] - [ -5.0553, -4.6431, -4.2117, -3.7845, -3.3769, -2.9976, -2.6510, -1.8105, -0.9435, -0.2537 ] - [ -4.1863, -3.7808, -3.3795, -2.9983, -2.6456, -2.3255, -2.0390, -1.3658, -0.7000, -0.1984 ] - [ -2.8414, -2.5192, -2.2140, -1.9336, -1.6811, -1.4568, -1.2596, -0.8080, -0.3804, -0.0897 ] - [ -4.0639, -3.6744, -3.2802, -2.9000, -2.5451, -2.2214, -1.9311, -1.2528, -0.5975, -0.1254 ] - [ -2.8996, -2.5930, -2.2881, -1.9987, -1.7322, -1.4917, -1.2778, -0.7824, -0.3106, 0.0068 ] - [ -3.8072, -3.2375, -2.7434, -2.3199, -1.9594, -1.6537, -1.3947, -0.8308, -0.3306, -0.0174 ] - [ -3.4056, -2.8579, -2.3851, -1.9805, -1.6363, -1.3451, -1.0996, -0.5749, -0.1388, 0.0796 ] - [ -2.1008, -1.8180, -1.5591, -1.3286, -1.1264, -0.9505, -0.7985, -0.4564, -0.1363, 0.0592 ] - [ -2.8192, -2.5985, -2.3518, -2.0987, -1.8524, -1.6206, -1.4076, -0.8913, -0.3735, 0.0009 ] - [ -3.1815, -2.8139, -2.4571, -2.1241, -1.8216, -1.5523, -1.3162, -0.7860, -0.3097, -0.0135 ] - [ -2.8809, -2.5167, -2.1801, -1.8771, -1.6093, -1.3758, -1.1739, -0.7205, -0.2927, -0.0067 ] - [ -3.1634, -2.8269, -2.5024, -2.2006, -1.9266, -1.6816, -1.4649, -0.9622, -0.4642, -0.0874 ] - [ -2.9719, -2.6066, -2.2672, -1.9604, -1.6884, -1.4501, -1.2431, -0.7755, -0.3333, -0.0331 ] - [ -2.8717, -2.5407, -2.2261, -1.9369, -1.6771, -1.4471, -1.2456, -0.7852, -0.3404, -0.0269 ] - [ -3.1767, -2.7887, -2.4356, -2.1198, -1.8405, -1.5955, -1.3815, -0.8921, -0.4168, -0.0702 ] - [ -4.1877, -3.6762, -3.2061, -2.7842, -2.4116, -2.0859, -1.8035, -1.1685, -0.5747, -0.1510 ] - [ -5.0746, -4.4722, -3.9241, -3.4336, -2.9996, -2.6185, -2.2853, -1.5210, -0.7792, -0.2261 ] - [ -5.0688, -4.3188, -3.6758, -3.1276, -2.6617, -2.2666, -1.9316, -1.2016, -0.5543, -0.1292 ] - [ -2.9843, -2.6019, -2.2489, -1.9321, -1.6532, -1.4112, -1.2031, -0.7443, -0.3298, -0.0580 ] - [ -3.0625, -2.7159, -2.3937, -2.1005, -1.8375, -1.6037, -1.3972, -0.9158, -0.4363, -0.0802 ] - [ -3.0732, -2.6129, -2.2099, -1.8615, -1.5632, -1.3093, -1.0938, -0.6243, -0.2123, 0.0220 ] - [ -2.7453, -2.3339, -1.9778, -1.6733, -1.4148, -1.1962, -1.0112, -0.6044, -0.2336, -0.0031 ] - [ -3.2591, -2.9459, -2.6410, -2.3540, -2.0893, -1.8485, -1.6315, -1.1092, -0.5588, -0.1110 ] - [ -4.9006, -4.2823, -3.7341, -3.2528, -2.8329, -2.4679, -2.1511, -1.4295, -0.7309, -0.2055 ] - [ -2.1430, -1.8288, -1.5462, -1.2987, -1.0858, -0.9052, -0.7534, -0.4313, -0.1572, 0.0009 ] - [ -4.8551, -4.3629, -3.8953, -3.4626, -3.0693, -2.7159, -2.4008, -1.6536, -0.8761, -0.2306 ] - [ -4.8927, -4.4606, -4.0291, -3.6157, -3.2300, -2.8766, -2.5568, -1.7854, -0.9676, -0.2561 ] - [ -5.5267, -5.0054, -4.5013, -4.0282, -3.5926, -3.1970, -2.8409, -1.9848, -1.0799, -0.3074 ] - [ -11.5895, -10.1996, -8.9677, -7.8809, -6.9250, -6.0859, -5.3499, -3.6415, -1.9354, -0.5869 ] - [ -5.0801, -4.5874, -4.1085, -3.6585, -3.2450, -2.8712, -2.5370, -1.7476, -0.9431, -0.2858 ] - [ -6.9407, -6.2372, -5.5786, -4.9741, -4.4264, -3.9349, -3.4965, -2.4549, -1.3717, -0.4616 ] - [ -6.4670, -5.6704, -4.9599, -4.3328, -3.7833, -3.3039, -2.8869, -1.9347, -1.0077, -0.2959 ] - [ -4.6876, -4.1840, -3.7085, -3.2715, -2.8771, -2.5257, -2.2152, -1.4940, -0.7762, -0.2127 ] - [ -5.4326, -4.9030, -4.4053, -3.9466, -3.5289, -3.1515, -2.8123, -1.9939, -1.1161, -0.3475 ] - [ -6.1155, -5.4075, -4.7666, -4.1929, -3.6833, -3.2327, -2.8354, -1.9068, -0.9738, -0.2570 ] - [ -5.0102, -4.4139, -3.8804, -3.4077, -2.9914, -2.6259, -2.3052, -1.5577, -0.8024, -0.2080 ] - [ -6.0663, -5.5677, -5.0786, -4.6124, -4.1762, -3.7730, -3.4036, -2.4850, -1.4530, -0.4794 ] - [ -7.1956, -6.4124, -5.6996, -5.0585, -4.4866, -3.9791, -3.5300, -2.4734, -1.3830, -0.4615 ] - [ -2.6392, -2.3070, -1.9986, -1.7208, -1.4756, -1.2623, -1.0786, -0.6716, -0.2940, -0.0347 ] - [ -2.2510, -1.9491, -1.6689, -1.4168, -1.1949, -1.0025, -0.8373, -0.4724, -0.1406, 0.0560 ] - [ -2.2552, -1.9955, -1.7402, -1.5007, -1.2827, -1.0885, -0.9181, -0.5320, -0.1729, 0.0526 ] - [ -2.3717, -2.0612, -1.7718, -1.5105, -1.2794, -1.0783, -0.9049, -0.5202, -0.1714, 0.0361 ] - [ -2.2402, -1.9648, -1.7017, -1.4597, -1.2428, -1.0519, -0.8859, -0.5131, -0.1671, 0.0485 ] - [ -2.4231, -2.1163, -1.8339, -1.5797, -1.3542, -1.1563, -0.9839, -0.5933, -0.2256, 0.0136 ] - [ -2.8630, -2.5205, -2.1939, -1.8941, -1.6260, -1.3905, -1.1862, -0.7309, -0.3165, -0.0474 ] - [ -3.2810, -2.8901, -2.5281, -2.2008, -1.9099, -1.6542, -1.4312, -0.9242, -0.4451, -0.1103 ] - [ -2.0421, -1.7473, -1.4837, -1.2528, -1.0536, -0.8832, -0.7386, -0.4266, -0.1632, -0.0154 ] - [ -2.3903, -2.0783, -1.7869, -1.5238, -1.2918, -1.0907, -0.9185, -0.5430, -0.2133, -0.0132 ] - [ -2.3853, -2.1005, -1.8342, -1.5913, -1.3736, -1.1808, -1.0115, -0.6225, -0.2483, 0.0013 ] - [ -2.3996, -2.0209, -1.6882, -1.4006, -1.1548, -0.9463, -0.7704, -0.3928, -0.0758, 0.0752 ] - [ -2.1720, -1.8296, -1.5332, -1.2802, -1.0664, -0.8867, -0.7356, -0.4083, -0.1202, 0.0401 ] - [ -2.4899, -2.2406, -1.9948, -1.7619, -1.5466, -1.3511, -1.1754, -0.7572, -0.3284, -0.0074 ] - [ -2.7624, -2.3980, -2.0728, -1.7872, -1.5392, -1.3252, -1.1413, -0.7310, -0.3476, -0.0777 ] - [ -1.6975, -1.4411, -1.2083, -1.0035, -0.8272, -0.6781, -0.5533, -0.2926, -0.0787, 0.0306 ] - [ -1.7457, -1.8350, -1.7887, -1.6619, -1.4938, -1.3104, -1.1278, -0.6593, -0.1943, 0.1164 ] - [ -4.8787, -4.3325, -3.8148, -3.3375, -2.9065, -2.5236, -2.1873, -1.4187, -0.6776, -0.1320 ] - [ -3.9203, -3.3299, -2.8174, -2.3780, -2.0042, -1.6879, -1.4207, -0.8426, -0.3390, -0.0328 ] - [ -5.9262, -5.1172, -4.4100, -3.7979, -3.2712, -2.8193, -2.4319, -1.5666, -0.7482, -0.1556 ] - [ -4.8804, -4.2097, -3.6244, -3.1185, -2.6836, -2.3107, -1.9909, -1.2761, -0.6059, -0.1355 ] - [ -9.5721, -8.0139, -6.7161, -5.6350, -4.7332, -3.9797, -3.3489, -2.0033, -0.8614, -0.1626 ] - [ -5.6509, -4.8843, -4.2202, -3.6472, -3.1539, -2.7296, -2.3642, -1.5420, -0.7622, -0.1951 ] - [ -4.3817, -3.7893, -3.2647, -2.8071, -2.4120, -2.0734, -1.7843, -1.1475, -0.5625, -0.1517 ] - [ -6.3557, -5.5311, -4.8073, -4.1768, -3.6300, -3.1569, -2.7476, -1.8198, -0.9333, -0.2803 ] - [ -4.1660, -3.5558, -3.0277, -2.5755, -2.1909, -1.8651, -1.5898, -0.9929, -0.4630, -0.1121 ] - [ -4.8599, -4.2174, -3.6514, -3.1584, -2.7318, -2.3641, -2.0472, -1.3336, -0.6542, -0.1623 ] - [ -3.6089, -3.0441, -2.5684, -2.1687, -1.8327, -1.5495, -1.3098, -0.7844, -0.3144, -0.0207 ] - [ -5.6662, -4.9997, -4.4012, -3.8694, -3.3997, -2.9863, -2.6232, -1.7777, -0.9239, -0.2444 ] - [ -6.5065, -5.6185, -4.8514, -4.1921, -3.6270, -3.1427, -2.7272, -1.7955, -0.9163, -0.2701 ] - [ -2.7241, -2.2863, -1.9133, -1.5991, -1.3365, -1.1180, -0.9366, -0.5535, -0.2261, -0.0314 ] - [ -2.7901, -2.3414, -1.9647, -1.6498, -1.3864, -1.1655, -0.9792, -0.5733, -0.2173, -0.0081 ] - [ -3.2605, -2.7509, -2.3173, -1.9511, -1.6432, -1.3842, -1.1661, -0.6920, -0.2738, -0.0188 ] - [ -3.0807, -2.5892, -2.1747, -1.8271, -1.5357, -1.2912, -1.0852, -0.6379, -0.2480, -0.0189 ] - [ -2.9079, -2.4547, -2.0704, -1.7465, -1.4742, -1.2449, -1.0509, -0.6263, -0.2486, -0.0184 ] - [ -3.5416, -2.9663, -2.4881, -2.0909, -1.7606, -1.4849, -1.2538, -0.7555, -0.3188, -0.0451 ] - [ -4.1872, -3.5222, -2.9606, -2.4887, -2.0931, -1.7615, -1.4833, -0.8889, -0.3855, -0.0802 ] - [ -4.2737, -3.6094, -3.0497, -2.5783, -2.1812, -1.8463, -1.5639, -0.9553, -0.4344, -0.1084 ] - [ -3.0344, -2.4877, -2.0435, -1.6818, -1.3864, -1.1446, -0.9462, -0.5385, -0.2174, -0.0424 ] - [ -3.3283, -2.8028, -2.3639, -1.9977, -1.6915, -1.4348, -1.2184, -0.7473, -0.3277, -0.0576 ] - [ -2.2986, -1.8791, -1.5405, -1.2666, -1.0433, -0.8597, -0.7075, -0.3860, -0.1221, 0.0143 ] - [ -3.6812, -3.1478, -2.6931, -2.3072, -1.9798, -1.7016, -1.4644, -0.9353, -0.4388, -0.0893 ] - [ -3.5860, -3.0299, -2.5639, -2.1740, -1.8472, -1.5726, -1.3409, -0.8361, -0.3878, -0.0943 ] - [ -9.5703, -8.0593, -6.7908, -5.7246, -4.8275, -4.0717, -3.4347, -2.0640, -0.8930, -0.1829 ] - [ -8.3550, -7.1524, -6.1213, -5.2408, -4.4904, -3.8512, -3.3064, -2.1036, -1.0045, -0.2469 ] - [ -9.8555, -8.4575, -7.2639, -6.2439, -5.3710, -4.6228, -3.9807, -2.5478, -1.2259, -0.3133 ] - [ -12.4793, -10.6107, -9.0380, -7.7112, -6.5892, -5.6378, -4.8295, -3.0549, -1.4575, -0.3755 ] - [ -14.3823, -12.3052, -10.5399, -9.0378, -7.7576, -6.6649, -5.7311, -3.6646, -1.7835, -0.4831 ] - [ -7.1072, -6.1498, -5.3198, -4.6045, -3.9899, -3.4626, -3.0098, -1.9951, -1.0351, -0.3170 ] - [ -7.0210, -6.1054, -5.3099, -4.6209, -4.0249, -3.5094, -3.0630, -2.0483, -1.0717, -0.3317 ] - [ -5.9590, -5.1142, -4.3898, -3.7712, -3.2440, -2.7949, -2.4118, -1.5634, -0.7793, -0.2201 ] - [ -11.3808, -9.7550, -8.3729, -7.1961, -6.1920, -5.3337, -4.5986, -2.9622, -1.4534, -0.3944 ] - [ -11.3828, -9.8330, -8.5011, -7.3575, -6.3752, -5.5306, -4.8032, -3.1641, -1.6076, -0.4571 ] - [ -4.4942, -3.7918, -3.2054, -2.7143, -2.3016, -1.9538, -1.6600, -1.0227, -0.4680, -0.1197 ] - [ -5.8789, -4.8531, -4.0220, -3.3452, -2.7914, -2.3359, -1.9596, -1.1707, -0.5141, -0.1140 ] - [ -6.0456, -5.1330, -4.3635, -3.7164, -3.1721, -2.7134, -2.3257, -1.4782, -0.7153, -0.1927 ] - [ -4.6082, -3.9443, -3.3776, -2.8955, -2.4852, -2.1353, -1.8358, -1.1673, -0.5488, -0.1263 ] - [ -4.4748, -3.8459, -3.3061, -2.8447, -2.4508, -2.1138, -1.8246, -1.1741, -0.5616, -0.1311 ] - 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[ -18.5365, ~, ~, ~, -7.5826, ~, ~, ~, ~, -0.1081 ] - [ -18.5754, ~, ~, ~, -7.5758, ~, ~, ~, ~, -0.1620 ] - [ -18.4513, ~, ~, ~, -9.2283, ~, ~, ~, ~, -0.4880 ] - [ -12.9204, ~, ~, ~, -5.2961, ~, ~, ~, ~, -0.1080 ] - [ -11.8914, ~, ~, ~, -5.1995, ~, ~, ~, ~, -0.1379 ] - [ -8.5191, ~, ~, ~, -4.1245, ~, ~, ~, ~, -0.1486 ] - [ -15.5918, ~, ~, ~, -6.3864, ~, ~, ~, ~, -0.1518 ] - [ -12.6292, ~, ~, ~, -5.3288, ~, ~, ~, ~, -0.1137 ] - [ -2.8601, ~, ~, ~, -1.1748, ~, ~, ~, ~, -0.0337 ] - [ -26.4847, ~, ~, ~, -10.3879, ~, ~, ~, ~, -0.2727 ] - [ -8.3679, ~, ~, ~, -3.8878, ~, ~, ~, ~, -0.1770 ] - [ -16.2626, ~, ~, ~, -7.2174, ~, ~, ~, ~, -0.2450 ] - [ -13.8296, ~, ~, ~, -5.9176, ~, ~, ~, ~, -0.1968 ] - [ -12.1010, ~, ~, ~, -5.2323, ~, ~, ~, ~, -0.1701 ] - [ -12.2097, ~, ~, ~, -5.2897, ~, ~, ~, ~, -0.1700 ] - [ -18.2551, ~, ~, ~, -6.7510, ~, ~, ~, ~, -0.1593 ] - [ -11.3141, ~, ~, ~, -4.8345, ~, ~, ~, ~, -0.1261 ] - [ -15.1920, ~, ~, ~, -6.5065, ~, ~, ~, ~, -0.1856 ] - [ -5.9773, ~, ~, ~, -2.6460, ~, ~, ~, ~, -0.1051 ] - [ -16.1234, ~, ~, ~, -6.7127, ~, ~, ~, ~, -0.2089 ] - [ -14.4842, ~, ~, ~, -6.1791, ~, ~, ~, ~, -0.1396 ] - [ -13.3270, ~, ~, ~, -5.8248, ~, ~, ~, ~, -0.2034 ] - [ -14.4689, ~, ~, ~, -5.8568, ~, ~, ~, ~, -0.0835 ] - [ -12.3538, ~, ~, ~, -5.0749, ~, ~, ~, ~, -0.1087 ] - [ -17.5817, ~, ~, ~, -7.9561, ~, ~, ~, ~, -0.2929 ] - [ -15.8415, ~, ~, ~, -7.0542, ~, ~, ~, ~, -0.2229 ] - [ -13.7277, ~, ~, ~, -6.2967, ~, ~, ~, ~, -0.2507 ] - [ -24.1295, -18.8406, -14.7470, -11.5779, -9.1219, -7.2153, -5.7320, -2.9581, -1.0896, -0.2118 ] - [ -8.5492, ~, ~, ~, -4.0781, ~, ~, ~, ~, -0.2012 ] - [ -6.8721, ~, ~, ~, -2.8579, ~, ~, ~, ~, -0.0341 ] - [ -12.2105, ~, ~, ~, -5.2760, ~, ~, ~, ~, -0.1717 ] - [ -10.2653, ~, ~, ~, -4.7403, ~, ~, ~, ~, -0.1820 ] - [ -10.9975, -9.0454, -7.4498, -6.1463, -5.0814, -4.2110, -3.4989, -2.0429, -0.8896, -0.2149 ] - [ -4.6034, ~, ~, ~, -1.9883, ~, ~, ~, ~, -0.0549 ] - [ -7.2249, ~, ~, ~, -3.0662, ~, ~, ~, ~, -0.0714 ] - [ -6.8560, ~, ~, ~, -2.8043, ~, ~, ~, ~, -0.0742 ] - [ -9.0358, ~, ~, ~, -3.5014, ~, ~, ~, ~, -0.0633 ] - [ -7.5083, ~, ~, ~, -2.7280, ~, ~, ~, ~, -0.0353 ] - [ -2.5159, ~, ~, ~, -1.0218, ~, ~, ~, ~, -0.0252 ] - [ -11.2897, ~, ~, ~, -4.9113, ~, ~, ~, ~, -0.1672 ] - [ -6.7993, ~, ~, ~, -3.0844, ~, ~, ~, ~, -0.1198 ] - [ -9.4533, ~, ~, ~, -3.9484, ~, ~, ~, ~, -0.1058 ] - [ -9.8281, ~, ~, ~, -4.1499, ~, ~, ~, ~, -0.1389 ] - [ -5.7225, ~, ~, ~, -2.6100, ~, ~, ~, ~, -0.1070 ] - [ -7.4850, ~, ~, ~, -3.3763, ~, ~, ~, ~, -0.1245 ] - [ -8.1417, ~, ~, ~, -3.4034, ~, ~, ~, ~, -0.1050 ] - [ -5.5597, ~, ~, ~, -2.2417, ~, ~, ~, ~, -0.0551 ] - [ -8.2146, ~, ~, ~, -3.5779, ~, ~, ~, ~, -0.1252 ] - [ -5.2481, ~, ~, ~, -2.2368, ~, ~, ~, ~, -0.0734 ] - [ -9.4800, ~, ~, ~, -3.7545, ~, ~, ~, ~, -0.0942 ] - [ -8.6313, ~, ~, ~, -3.4258, ~, ~, ~, ~, -0.0569 ] - [ -7.9385, ~, ~, ~, -3.1052, ~, ~, ~, ~, -0.0769 ] - [ -8.8670, ~, ~, ~, -3.2534, ~, ~, ~, ~, -0.0377 ] - [ -7.1644, ~, ~, ~, -2.7342, ~, ~, ~, ~, -0.0526 ] - [ -9.6802, ~, ~, ~, -4.3134, ~, ~, ~, ~, -0.1681 ] - [ -8.0856, ~, ~, ~, -3.5996, ~, ~, ~, ~, -0.1323 ] - [ -7.3968, ~, ~, ~, -3.4351, ~, ~, ~, ~, -0.1132 ] - [ -9.9068, ~, ~, ~, -4.2138, ~, ~, ~, ~, -0.1406 ] - [ -6.7468, ~, ~, ~, -3.1301, ~, ~, ~, ~, -0.1344 ] - [ -4.9702, ~, ~, ~, -1.9404, ~, ~, ~, ~, -0.0158 ] - [ -6.9872, ~, ~, ~, -2.8078, ~, ~, ~, ~, -0.0654 ] - [ -6.0905, ~, ~, ~, -2.4186, ~, ~, ~, ~, -0.0151 ] - [ -7.0384, ~, ~, ~, -2.7993, ~, ~, ~, ~, -0.0814 ] - [ -4.3418, ~, ~, ~, -1.7060, ~, ~, ~, ~, -0.0463 ] - [ -5.0578, ~, ~, ~, -2.0787, ~, ~, ~, ~, -0.0620 ] - [ -4.9392, ~, ~, ~, -1.9747, ~, ~, ~, ~, -0.0542 ] - [ -5.0556, ~, ~, ~, -2.0927, ~, ~, ~, ~, -0.0666 ] - [ -4.1971, ~, ~, ~, -1.6922, ~, ~, ~, ~, -0.0491 ] - [ -2.1135, ~, ~, ~, -0.8155, ~, ~, ~, ~, -0.0222 ] - [ -8.9271, ~, ~, ~, -3.5064, ~, ~, ~, ~, -0.0897 ] - [ -5.1560, ~, ~, ~, -2.2179, ~, ~, ~, ~, -0.0760 ] - [ -6.9892, ~, ~, ~, -2.8485, ~, ~, ~, ~, -0.0823 ] - [ -5.9318, ~, ~, ~, -2.2491, ~, ~, ~, ~, -0.0607 ] - [ -4.5795, ~, ~, ~, -1.9616, ~, ~, ~, ~, -0.0673 ] - [ -5.3990, ~, ~, ~, -2.2965, ~, ~, ~, ~, -0.0700 ] - [ -6.7184, ~, ~, ~, -2.5845, ~, ~, ~, ~, -0.0642 ] - [ -3.8095, ~, ~, ~, -1.6896, ~, ~, ~, ~, -0.0638 ] - [ -6.1447, ~, ~, ~, -2.5036, ~, ~, ~, ~, -0.0714 ] - [ -3.9679, ~, ~, ~, -1.6177, ~, ~, ~, ~, -0.0487 ] - [ -6.0635, ~, ~, ~, -2.4139, ~, ~, ~, ~, -0.0715 ] - [ -5.2133, ~, ~, ~, -2.1726, ~, ~, ~, ~, -0.0675 ] - [ -4.3344, ~, ~, ~, -1.7653, ~, ~, ~, ~, -0.0554 ] - [ -5.5348, ~, ~, ~, -2.2014, ~, ~, ~, ~, -0.0617 ] - [ -4.5466, ~, ~, ~, -1.7113, ~, ~, ~, ~, -0.0430 ] - [ -6.8399, ~, ~, ~, -2.7940, ~, ~, ~, ~, -0.0843 ] - [ -5.9769, ~, ~, ~, -2.5776, ~, ~, ~, ~, -0.0903 ] - [ -8.7271, ~, ~, ~, -3.3377, ~, ~, ~, ~, -0.0798 ] - [ -7.8322, ~, ~, ~, -3.0040, ~, ~, ~, ~, -0.0771 ] - [ -5.1242, ~, ~, ~, -2.2558, ~, ~, ~, ~, -0.0843 ] - [ -2.5815, ~, ~, ~, -1.1067, ~, ~, ~, ~, -0.0368 ] - [ -7.5872, -6.1935, -5.0703, -4.1633, -3.4293, -2.8341, -2.3504, -1.3709, -0.6060, -0.1631 ] - [ -10.6633, ~, ~, ~, -4.7043, ~, ~, ~, ~, -0.1857 ] - [ -12.4540, ~, ~, ~, -5.3083, ~, ~, ~, ~, -0.1560 ] - [ -10.6734, ~, ~, ~, -4.1440, ~, ~, ~, ~, 0.0433 ] - [ -13.0819, ~, ~, ~, -5.3419, ~, ~, ~, ~, -0.0216 ] - [ -13.8945, ~, ~, ~, -5.8898, ~, ~, ~, ~, -0.0486 ] - [ -14.0006, ~, ~, ~, -6.2031, ~, ~, ~, ~, -0.2086 ] - [ -15.7995, ~, ~, ~, -7.7866, ~, ~, ~, ~, -0.4160 ] - [ -6.7659, ~, ~, ~, -2.8469, ~, ~, ~, ~, -0.1263 ] # MP2 correlation energy spin components "corr_MP2_os/aDZ": - [ 1.0323, 0.8088, 0.6509, 0.5398, 0.4619, 0.4073, 0.3691, 0.3079, 0.2675, 0.1987 ] - [ 1.0807, 0.8157, 0.6325, 0.5075, 0.4229, 0.3657, 0.3271, 0.2700, 0.2434, 0.2131 ] - [ 0.5315, 0.3876, 0.2918, 0.2289, 0.1887, 0.1640, 0.1497, 0.1385, 0.1486, 0.1379 ] - [ -0.5827, -0.5529, -0.5038, -0.4446, -0.3819, -0.3199, -0.2613, -0.1162, 0.0273, 0.1012 ] - [ -1.2114, -1.2313, -1.2011, -1.1396, -1.0604, -0.9729, -0.8834, -0.6357, -0.3396, -0.0787 ] - [ -0.9762, -0.9765, -0.9400, -0.8819, -0.8125, -0.7386, -0.6650, -0.4679, -0.2422, -0.0592 ] - [ -0.4092, -0.4389, -0.4397, -0.4226, -0.3949, -0.3616, -0.3261, -0.2240, -0.1023, -0.0142 ] - [ -0.3977, -0.4462, -0.4555, -0.4403, -0.4109, -0.3741, -0.3346, -0.2231, -0.0921, 0.0103 ] - [ 0.2141, 0.1152, 0.0571, 0.0260, 0.0125, 0.0102, 0.0147, 0.0437, 0.0890, 0.1061 ] - [ -0.9923, -0.8817, -0.7727, -0.6699, -0.5757, -0.4907, -0.4148, -0.2357, -0.0605, 0.0452 ] - [ -0.1717, -0.1313, -0.0888, -0.0474, -0.0090, 0.0256, 0.0557, 0.1205, 0.1633, 0.1355 ] - [ 0.3042, 0.2127, 0.1537, 0.1164, 0.0939, 0.0815, 0.0760, 0.0812, 0.1066, 0.1067 ] - [ 0.4360, 0.2795, 0.1777, 0.1144, 0.0777, 0.0588, 0.0516, 0.0630, 0.1006, 0.1215 ] - [ 0.0046, -0.0463, -0.0678, -0.0711, -0.0638, -0.0511, -0.0360, 0.0066, 0.0519, 0.0669 ] - [ -0.4700, -0.4482, -0.4103, -0.3650, -0.3180, -0.2724, -0.2301, -0.1256, -0.0138, 0.0543 ] - [ -0.4807, -0.4921, -0.4774, -0.4480, -0.4111, -0.3715, -0.3319, -0.2251, -0.0975, 0.0083 ] - [ -0.5187, -0.4957, -0.4562, -0.4093, -0.3605, -0.3131, -0.2689, -0.1587, -0.0410, 0.0353 ] - [ -0.3872, -0.3928, -0.3754, -0.3453, -0.3093, -0.2717, -0.2349, -0.1386, -0.0287, 0.0475 ] - [ -0.7263, -0.6721, -0.6093, -0.5442, -0.4805, -0.4203, -0.3648, -0.2279, -0.0830, 0.0188 ] - [ -1.3691, -1.2520, -1.1279, -1.0056, -0.8904, -0.7846, -0.6892, -0.4621, -0.2308, -0.0549 ] - [ -1.8441, -1.6810, -1.5166, -1.3583, -1.2103, -1.0744, -0.9512, -0.6527, -0.3404, -0.0965 ] - [ -2.1382, -1.8456, -1.5886, -1.3650, -1.1714, -1.0046, -0.8610, -0.5401, -0.2458, -0.0507 ] - [ -0.7778, -0.7218, -0.6533, -0.5812, -0.5108, -0.4450, -0.3854, -0.2438, -0.1012, -0.0031 ] - [ -0.6791, -0.6471, -0.6006, -0.5471, -0.4915, -0.4366, -0.3842, -0.2490, -0.0981, 0.0121 ] - [ -0.6454, -0.5592, -0.4757, -0.3984, -0.3288, -0.2675, -0.2140, -0.0924, 0.0174, 0.0619 ] - [ -0.5941, -0.5259, -0.4580, -0.3943, -0.3363, -0.2845, -0.2386, -0.1292, -0.0194, 0.0408 ] - [ -0.6804, -0.6783, -0.6520, -0.6116, -0.5636, -0.5125, -0.4610, -0.3187, -0.1434, 0.0059 ] - [ -1.8364, -1.6452, -1.4651, -1.2995, -1.1494, -1.0147, -0.8946, -0.6087, -0.3144, -0.0844 ] - [ -0.4124, -0.3800, -0.3381, -0.2937, -0.2507, -0.2112, -0.1761, -0.0954, -0.0173, 0.0265 ] - 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[ -6.7015, ~, ~, ~, -2.9309, ~, ~, ~, ~, -0.0663 ] - [ -7.2545, ~, ~, ~, -3.2473, ~, ~, ~, ~, -0.0762 ] - [ -6.7641, ~, ~, ~, -3.0776, ~, ~, ~, ~, -0.1200 ] - [ -7.3913, ~, ~, ~, -3.7034, ~, ~, ~, ~, -0.2101 ] - [ -3.1810, ~, ~, ~, -1.3824, ~, ~, ~, ~, -0.0629 ] # CCSD(T) correlation energies and its components "corr_CCSD(T)/aDZ": - [ -1.4537, -1.4360, -1.3629, -1.2561, -1.1309, -0.9984, -0.8662, -0.5121, -0.1242, 0.1243 ] - [ -2.2952, -2.2912, -2.2059, -2.0693, -1.9038, -1.7254, -1.5451, -1.0503, -0.4669, 0.0275 ] - [ -2.1532, -2.0285, -1.8735, -1.7041, -1.5311, -1.3613, -1.1994, -0.7825, -0.3238, 0.0200 ] - [ -4.4400, -4.0069, -3.5858, -3.1861, -2.8133, -2.4709, -2.1599, -1.4088, -0.6402, -0.0760 ] - [ -4.2684, -4.0289, -3.7442, -3.4376, -3.1263, -2.8219, -2.5320, -1.7847, -0.9478, -0.2442 ] - [ -3.5743, -3.3158, -3.0353, -2.7495, -2.4698, -2.2038, -1.9561, -1.3394, -0.6849, -0.1770 ] - [ -2.7766, -2.5403, -2.2965, -2.0565, -1.8275, -1.6139, -1.4180, -0.9403, -0.4524, -0.1044 ] - [ -3.4209, -3.2145, -2.9699, -2.7078, -2.4429, -2.1854, -1.9422, -1.3271, -0.6653, -0.1400 ] - [ -2.6987, -2.5098, -2.2986, -2.0801, -1.8640, -1.6567, -1.4623, -0.9717, -0.4420, -0.0383 ] - [ -3.5170, -3.0759, -2.6729, -2.3108, -1.9895, -1.7067, -1.4593, -0.8940, -0.3631, -0.0229 ] - [ -3.3937, -2.9510, -2.5515, -2.1937, -1.8755, -1.5947, -1.3483, -0.7860, -0.2673, 0.0375 ] - [ -2.2891, -2.0720, -1.8556, -1.6480, -1.4534, -1.2739, -1.1103, -0.7108, -0.2931, 0.0018 ] - [ -2.5592, -2.4552, -2.3070, -2.1330, -1.9471, -1.7587, -1.5747, -1.0845, -0.5204, -0.0519 ] - [ -2.6861, -2.4799, -2.2502, -2.0137, -1.7817, -1.5618, -1.3586, -0.8644, -0.3676, -0.0216 ] - [ -2.5871, -2.3307, -2.0764, -1.8337, -1.6086, -1.4037, -1.2198, -0.7818, -0.3338, -0.0156 ] - [ -2.9095, -2.6794, -2.4379, -2.1979, -1.9677, -1.7520, -1.5532, -1.0617, -0.5316, -0.1054 ] - [ -2.7436, -2.4797, -2.2169, -1.9654, -1.7313, -1.5173, -1.3245, -0.8628, -0.3905, -0.0496 ] - [ -2.5895, -2.3668, -2.1365, -1.9101, -1.6949, -1.4951, -1.3127, -0.8677, -0.3980, -0.0425 ] - [ -2.9881, -2.7000, -2.4209, -2.1571, -1.9124, -1.6884, -1.4854, -0.9947, -0.4834, -0.0906 ] - [ -3.7046, -3.3252, -2.9581, -2.6140, -2.2982, -2.0130, -1.7584, -1.1599, -0.5686, -0.1382 ] - [ -4.6559, -4.1827, -3.7325, -3.3137, -2.9305, -2.5841, -2.2736, -1.5350, -0.7865, -0.2190 ] - [ -4.6757, -4.0373, -3.4754, -2.9848, -2.5591, -2.1914, -1.8748, -1.1703, -0.5328, -0.1172 ] - [ -2.5615, -2.3018, -2.0430, -1.7960, -1.5673, -1.3602, -1.1755, -0.7448, -0.3268, -0.0452 ] - [ -2.8898, -2.6386, -2.3874, -2.1443, -1.9145, -1.7008, -1.5047, -1.0209, -0.5049, -0.1025 ] - [ -2.9762, -2.6045, -2.2638, -1.9565, -1.6830, -1.4418, -1.2305, -0.7452, -0.2854, -0.0010 ] - [ -2.7736, -2.4298, -2.1185, -1.8406, -1.5953, -1.3801, -1.1916, -0.7540, -0.3229, -0.0323 ] - [ -3.0159, -2.8070, -2.5836, -2.3572, -2.1355, -1.9234, -1.7241, -1.2131, -0.6327, -0.1357 ] - [ -4.3904, -3.9082, -3.4634, -3.0589, -2.6949, -2.3700, -2.0814, -1.4018, -0.7177, -0.1963 ] - [ -1.8649, -1.6510, -1.4418, -1.2456, -1.0670, -0.9081, -0.7689, -0.4546, -0.1639, 0.0094 ] - [ -4.0935, -3.7607, -3.4223, -3.0921, -2.7787, -2.4868, -2.2185, -1.5524, -0.8190, -0.1945 ] - [ -4.1916, -3.9254, -3.6337, -3.3343, -3.0391, -2.7558, -2.4890, -1.8038, -1.0093, -0.2650 ] - [ -4.6755, -4.3246, -3.9615, -3.6024, -3.2573, -2.9322, -2.6305, -1.8709, -1.0191, -0.2686 ] - [ -10.0253, -8.9066, -7.8938, -6.9829, -6.1679, -5.4416, -4.7963, -3.2701, -1.7144, -0.4866 ] - [ -4.1734, -3.8616, -3.5319, -3.2018, -2.8828, -2.5823, -2.3041, -1.6125, -0.8610, -0.2317 ] - [ -6.0074, -5.5031, -5.0055, -4.5283, -4.0793, -3.6632, -3.2817, -2.3370, -1.3044, -0.4198 ] - [ -5.5892, -4.9640, -4.3893, -3.8686, -3.4015, -2.9859, -2.6181, -1.7575, -0.8979, -0.2423 ] - [ -3.8981, -3.5637, -3.2245, -2.8945, -2.5826, -2.2936, -2.0298, -1.3866, -0.7071, -0.1644 ] - [ -4.7930, -4.4152, -4.0394, -3.6761, -3.3314, -3.0089, -2.7103, -1.9568, -1.1033, -0.3333 ] - [ -5.4221, -4.8726, -4.3571, -3.8809, -3.4458, -3.0516, -2.6965, -1.8390, -0.9412, -0.2383 ] - [ -4.6181, -4.1419, -3.6999, -3.2952, -2.9282, -2.5974, -2.3005, -1.5841, -0.8268, -0.2143 ] - [ -5.2396, -4.9052, -4.5538, -4.2000, -3.8537, -3.5213, -3.2068, -2.3859, -1.4067, -0.4492 ] - [ -5.9860, -5.4159, -4.8763, -4.3746, -3.9141, -3.4953, -3.1170, -2.2000, -1.2211, -0.3878 ] - [ -2.1921, -1.9844, -1.7712, -1.5638, -1.3690, -1.1905, -1.0299, -0.6507, -0.2702, -0.0057 ] - [ -1.9568, -1.7554, -1.5522, -1.3567, -1.1750, -1.0100, -0.8625, -0.5152, -0.1703, 0.0493 ] - [ -1.9930, -1.8313, -1.6530, -1.4712, -1.2946, -1.1285, -0.9758, -0.6045, -0.2236, 0.0377 ] - [ -2.1354, -1.9199, -1.7024, -1.4931, -1.2982, -1.1207, -0.9616, -0.5863, -0.2157, 0.0222 ] - [ -1.9571, -1.7825, -1.5976, -1.4139, -1.2387, -1.0763, -0.9287, -0.5733, -0.2099, 0.0366 ] - [ -2.2380, -2.0229, -1.8082, -1.6015, -1.4075, -1.2288, -1.0667, -0.6760, -0.2787, -0.0036 ] - [ -2.3412, -2.1262, -1.9008, -1.6789, -1.4693, -1.2768, -1.1035, -0.6946, -0.2952, -0.0301 ] - [ -2.9033, -2.6219, -2.3430, -2.0769, -1.8295, -1.6037, -1.4005, -0.9172, -0.4373, -0.0976 ] - [ -1.9678, -1.7319, -1.5081, -1.3020, -1.1162, -0.9514, -0.8071, -0.4814, -0.1912, -0.0226 ] - [ -1.9655, -1.7681, -1.5650, -1.3678, -1.1838, -1.0165, -0.8676, -0.5234, -0.1982, 0.0028 ] - [ -2.2099, -2.0141, -1.8138, -1.6174, -1.4307, -1.2568, -1.0976, -0.7084, -0.3047, -0.0184 ] - [ -2.3223, -2.0232, -1.7462, -1.4950, -1.2709, -1.0733, -0.9005, -0.5078, -0.1475, 0.0487 ] - [ -2.1872, -1.9078, -1.6533, -1.4255, -1.2243, -1.0482, -0.8946, -0.5412, -0.2015, 0.0106 ] - [ -2.2533, -2.1001, -1.9289, -1.7513, -1.5751, -1.4056, -1.2460, -0.8390, -0.3863, -0.0274 ] - [ -2.4661, -2.2016, -1.9500, -1.7170, -1.5050, -1.3147, -1.1456, -0.7496, -0.3589, -0.0787 ] - [ -1.4080, -1.2457, -1.0821, -0.9262, -0.7832, -0.6556, -0.5442, -0.2957, -0.0738, 0.0421 ] - [ -1.1605, -1.4437, -1.5673, -1.5813, -1.5241, -1.4238, -1.3001, -0.9041, -0.3992, 0.0357 ] - [ -4.1538, -3.8195, -3.4710, -3.1243, -2.7910, -2.4786, -2.1913, -1.4853, -0.7330, -0.1373 ] - [ -3.1211, -2.7256, -2.3623, -2.0350, -1.7445, -1.4890, -1.2660, -0.7592, -0.2899, -0.0031 ] - [ -4.7733, -4.2124, -3.7034, -3.2475, -2.8427, -2.4852, -2.1704, -1.4353, -0.6921, -0.1286 ] - [ -3.9905, -3.5193, -3.0901, -2.7045, -2.3614, -2.0579, -1.7905, -1.1667, -0.5490, -0.1078 ] - [ -7.9067, -6.6716, -5.6271, -4.7451, -4.0004, -3.3713, -2.8395, -1.6892, -0.7003, -0.1065 ] - [ -4.7670, -4.2009, -3.6921, -3.2382, -2.8351, -2.4785, -2.1639, -1.4293, -0.7007, -0.1647 ] - [ -3.3670, -2.9866, -2.6298, -2.3027, -2.0079, -1.7456, -1.5144, -0.9800, -0.4600, -0.0973 ] - [ -5.3157, -4.7161, -4.1666, -3.6696, -3.2244, -2.8282, -2.4772, -1.6525, -0.8331, -0.2306 ] - [ -3.2445, -2.8346, -2.4621, -2.1291, -1.8347, -1.5769, -1.3524, -0.8443, -0.3709, -0.0631 ] - [ -3.9802, -3.5358, -3.1256, -2.7531, -2.4187, -2.1206, -1.8560, -1.2321, -0.6017, -0.1346 ] - [ -3.2104, -2.7709, -2.3841, -2.0457, -1.7509, -1.4945, -1.2716, -0.7639, -0.2920, -0.0024 ] - [ -4.6347, -4.1825, -3.7561, -3.3602, -2.9967, -2.6654, -2.3653, -1.6331, -0.8483, -0.2068 ] - [ -5.3103, -4.6554, -4.0710, -3.5541, -3.0998, -2.7020, -2.3543, -1.5534, -0.7760, -0.2105 ] - [ -2.1057, -1.8182, -1.5585, -1.3281, -1.1265, -0.9520, -0.8020, -0.4688, -0.1673, 0.0039 ] - [ -2.5700, -2.2100, -1.8950, -1.6216, -1.3851, -1.1806, -1.0034, -0.6005, -0.2286, -0.0065 ] - [ -3.0184, -2.6060, -2.2419, -1.9238, -1.6478, -1.4090, -1.2024, -0.7346, -0.2980, -0.0229 ] - [ -2.8897, -2.4842, -2.1295, -1.8216, -1.5556, -1.3260, -1.1276, -0.6796, -0.2690, -0.0220 ] - [ -2.6879, -2.3275, -2.0085, -1.7289, -1.4854, -1.2736, -1.0893, -0.6673, -0.2699, -0.0206 ] - [ -3.3246, -2.8411, -2.4270, -2.0730, -1.7707, -1.5122, -1.2905, -0.7950, -0.3394, -0.0463 ] - [ -3.7925, -3.2481, -2.7727, -2.3611, -2.0069, -1.7032, -1.4436, -0.8727, -0.3736, -0.0712 ] - [ -3.9728, -3.4141, -2.9268, -2.5039, -2.1383, -1.8232, -1.5525, -0.9542, -0.4292, -0.1023 ] - [ -2.8329, -2.3635, -1.9701, -1.6407, -1.3653, -1.1350, -0.9426, -0.5375, -0.2114, -0.0370 ] - [ -3.1304, -2.6918, -2.3132, -1.9872, -1.7069, -1.4656, -1.2574, -0.7875, -0.3493, -0.0605 ] - [ -2.3218, -1.9511, -1.6401, -1.3790, -1.1590, -0.9723, -0.8130, -0.4620, -0.1580, 0.0061 ] - [ -3.4205, -2.9862, -2.6029, -2.2669, -1.9734, -1.7172, -1.4933, -0.9747, -0.4632, -0.0929 ] - [ -3.2352, -2.7813, -2.3885, -2.0503, -1.7597, -1.5101, -1.2953, -0.8137, -0.3728, -0.0857 ] - 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[ -7.1297, ~, ~, ~, -3.1126, ~, ~, ~, ~, -0.1153 ] - [ -6.6697, ~, ~, ~, -3.5234, ~, ~, ~, ~, -0.2167 ] - [ -4.8547, ~, ~, ~, -2.1292, ~, ~, ~, ~, -0.0685 ] - [ -4.4495, ~, ~, ~, -2.0913, ~, ~, ~, ~, -0.0839 ] - [ -3.4908, ~, ~, ~, -1.8105, ~, ~, ~, ~, -0.0924 ] - [ -5.6916, ~, ~, ~, -2.4926, ~, ~, ~, ~, -0.0803 ] - [ -4.5715, ~, ~, ~, -2.0939, ~, ~, ~, ~, -0.0747 ] - [ -1.4750, ~, ~, ~, -0.6416, ~, ~, ~, ~, -0.0235 ] - [ -8.2629, ~, ~, ~, -3.3853, ~, ~, ~, ~, -0.0869 ] - [ -3.5473, ~, ~, ~, -1.7022, ~, ~, ~, ~, -0.0798 ] - [ -6.0948, ~, ~, ~, -2.8611, ~, ~, ~, ~, -0.1187 ] - [ -4.7830, ~, ~, ~, -2.1770, ~, ~, ~, ~, -0.0808 ] - [ -4.4972, ~, ~, ~, -2.0334, ~, ~, ~, ~, -0.0727 ] - [ -4.6142, ~, ~, ~, -2.1010, ~, ~, ~, ~, -0.0774 ] - [ -5.9054, ~, ~, ~, -2.2909, ~, ~, ~, ~, -0.0534 ] - [ -4.2869, ~, ~, ~, -1.9554, ~, ~, ~, ~, -0.0718 ] - [ -5.6327, ~, ~, ~, -2.5567, ~, ~, ~, ~, -0.0924 ] - [ -2.6659, ~, ~, ~, -1.2269, ~, ~, ~, ~, -0.0519 ] - [ -5.5467, ~, ~, ~, -2.4645, ~, ~, ~, ~, -0.0866 ] - [ -5.4133, ~, ~, ~, -2.4957, ~, ~, ~, ~, -0.0901 ] - [ -4.5962, ~, ~, ~, -2.1230, ~, ~, ~, ~, -0.0805 ] - [ -5.3743, ~, ~, ~, -2.3842, ~, ~, ~, ~, -0.0735 ] - [ -4.5722, ~, ~, ~, -2.0211, ~, ~, ~, ~, -0.0688 ] - [ -6.3464, ~, ~, ~, -3.0144, ~, ~, ~, ~, -0.1280 ] - [ -5.8153, ~, ~, ~, -2.7449, ~, ~, ~, ~, -0.1128 ] - [ -5.1420, ~, ~, ~, -2.5012, ~, ~, ~, ~, -0.1228 ] - [ -7.3621, -5.8337, -4.6286, -3.6777, -2.9274, -2.3352, -1.8678, -0.9750, -0.3587, -0.0683 ] - [ -3.5739, ~, ~, ~, -1.7648, ~, ~, ~, ~, -0.0893 ] - [ -2.7055, ~, ~, ~, -1.2253, ~, ~, ~, ~, -0.0374 ] - [ -4.7208, ~, ~, ~, -2.1320, ~, ~, ~, ~, -0.0780 ] - [ -4.6184, ~, ~, ~, -2.2285, ~, ~, ~, ~, -0.0942 ] - [ -4.5043, -3.7386, -3.1029, -2.5763, -2.1405, -1.7803, -1.4828, -0.8662, -0.3718, -0.0857 ] - [ -2.2051, ~, ~, ~, -1.0118, ~, ~, ~, ~, -0.0407 ] - [ -3.2499, ~, ~, ~, -1.5230, ~, ~, ~, ~, -0.0577 ] - [ -3.0021, ~, ~, ~, -1.3091, ~, ~, ~, ~, -0.0444 ] - [ -3.6615, ~, ~, ~, -1.5391, ~, ~, ~, ~, -0.0432 ] - [ -2.8887, ~, ~, ~, -1.1987, ~, ~, ~, ~, -0.0313 ] - [ -1.3586, ~, ~, ~, -0.5829, ~, ~, ~, ~, -0.0194 ] - [ -4.2950, ~, ~, ~, -1.9670, ~, ~, ~, ~, -0.0749 ] - [ -3.0983, ~, ~, ~, -1.4468, ~, ~, ~, ~, -0.0582 ] - [ -4.0190, ~, ~, ~, -1.7680, ~, ~, ~, ~, -0.0607 ] - [ -3.9954, ~, ~, ~, -1.7885, ~, ~, ~, ~, -0.0671 ] - [ -2.6592, ~, ~, ~, -1.2388, ~, ~, ~, ~, -0.0523 ] - [ -3.4396, ~, ~, ~, -1.5892, ~, ~, ~, ~, -0.0612 ] - [ -3.2452, ~, ~, ~, -1.4191, ~, ~, ~, ~, -0.0485 ] - [ -2.4524, ~, ~, ~, -1.0450, ~, ~, ~, ~, -0.0313 ] - [ -3.6469, ~, ~, ~, -1.6629, ~, ~, ~, ~, -0.0635 ] - [ -2.5084, ~, ~, ~, -1.1073, ~, ~, ~, ~, -0.0399 ] - [ -3.4787, ~, ~, ~, -1.4736, ~, ~, ~, ~, -0.0442 ] - [ -3.4591, ~, ~, ~, -1.5073, ~, ~, ~, ~, -0.0456 ] - [ -2.9619, ~, ~, ~, -1.2552, ~, ~, ~, ~, -0.0357 ] - [ -3.5785, ~, ~, ~, -1.4851, ~, ~, ~, ~, -0.0398 ] - [ -2.9548, ~, ~, ~, -1.2180, ~, ~, ~, ~, -0.0374 ] - [ -3.9899, ~, ~, ~, -1.8705, ~, ~, ~, ~, -0.0803 ] - [ -3.6104, ~, ~, ~, -1.6912, ~, ~, ~, ~, -0.0731 ] - [ -3.0897, ~, ~, ~, -1.5594, ~, ~, ~, ~, -0.0737 ] - [ -3.7153, ~, ~, ~, -1.6695, ~, ~, ~, ~, -0.0622 ] - [ -3.0671, ~, ~, ~, -1.4647, ~, ~, ~, ~, -0.0639 ] - [ -2.1266, ~, ~, ~, -0.9357, ~, ~, ~, ~, -0.0277 ] - [ -2.8312, ~, ~, ~, -1.2212, ~, ~, ~, ~, -0.0411 ] - [ -2.7495, ~, ~, ~, -1.2508, ~, ~, ~, ~, -0.0516 ] - [ -2.6841, ~, ~, ~, -1.1342, ~, ~, ~, ~, -0.0374 ] - [ -1.8583, ~, ~, ~, -0.7719, ~, ~, ~, ~, -0.0234 ] - [ -2.2539, ~, ~, ~, -0.9625, ~, ~, ~, ~, -0.0307 ] - [ -2.1630, ~, ~, ~, -0.8987, ~, ~, ~, ~, -0.0263 ] - [ -2.1769, ~, ~, ~, -0.9437, ~, ~, ~, ~, -0.0326 ] - [ -1.7714, ~, ~, ~, -0.7570, ~, ~, ~, ~, -0.0250 ] - [ -1.0827, ~, ~, ~, -0.4298, ~, ~, ~, ~, -0.0124 ] - [ -3.2969, ~, ~, ~, -1.3716, ~, ~, ~, ~, -0.0370 ] - [ -2.3632, ~, ~, ~, -1.0433, ~, ~, ~, ~, -0.0364 ] - [ -3.0681, ~, ~, ~, -1.2914, ~, ~, ~, ~, -0.0387 ] - [ -2.2820, ~, ~, ~, -0.9364, ~, ~, ~, ~, -0.0278 ] - [ -2.1154, ~, ~, ~, -0.9245, ~, ~, ~, ~, -0.0326 ] - [ -2.4665, ~, ~, ~, -1.0645, ~, ~, ~, ~, -0.0336 ] - [ -2.6383, ~, ~, ~, -1.0623, ~, ~, ~, ~, -0.0273 ] - [ -1.7913, ~, ~, ~, -0.8140, ~, ~, ~, ~, -0.0326 ] - [ -2.7042, ~, ~, ~, -1.1406, ~, ~, ~, ~, -0.0340 ] - [ -1.8458, ~, ~, ~, -0.7760, ~, ~, ~, ~, -0.0241 ] - [ -2.4351, ~, ~, ~, -1.0205, ~, ~, ~, ~, -0.0320 ] - [ -2.2513, ~, ~, ~, -0.9745, ~, ~, ~, ~, -0.0333 ] - [ -1.7966, ~, ~, ~, -0.7671, ~, ~, ~, ~, -0.0255 ] - [ -2.3562, ~, ~, ~, -0.9943, ~, ~, ~, ~, -0.0308 ] - [ -1.8280, ~, ~, ~, -0.7388, ~, ~, ~, ~, -0.0208 ] - [ -2.8017, ~, ~, ~, -1.2139, ~, ~, ~, ~, -0.0393 ] - [ -2.6242, ~, ~, ~, -1.1749, ~, ~, ~, ~, -0.0432 ] - [ -3.1701, ~, ~, ~, -1.2896, ~, ~, ~, ~, -0.0327 ] - [ -2.8487, ~, ~, ~, -1.1634, ~, ~, ~, ~, -0.0311 ] - [ -2.3418, ~, ~, ~, -1.0611, ~, ~, ~, ~, -0.0402 ] - [ -1.2443, ~, ~, ~, -0.5472, ~, ~, ~, ~, -0.0198 ] - [ -3.0947, -2.5605, -2.1167, -1.7490, -1.4453, -1.1949, -0.9890, -0.5670, -0.2390, -0.0573 ] - [ -4.2965, ~, ~, ~, -1.9799, ~, ~, ~, ~, -0.0746 ] - [ -4.6749, ~, ~, ~, -2.0968, ~, ~, ~, ~, -0.0714 ] - [ -5.0947, ~, ~, ~, -2.2634, ~, ~, ~, ~, -0.0626 ] - [ -6.0043, ~, ~, ~, -2.7636, ~, ~, ~, ~, -0.0928 ] - [ -6.5869, ~, ~, ~, -3.0978, ~, ~, ~, ~, -0.1021 ] - [ -5.4277, ~, ~, ~, -2.5307, ~, ~, ~, ~, -0.1028 ] - [ -5.6339, ~, ~, ~, -2.8546, ~, ~, ~, ~, -0.1549 ] - [ -2.5963, ~, ~, ~, -1.1410, ~, ~, ~, ~, -0.0416 ] # DFT results (without dispersion correction), from the original paper # RI-DFT in Orca with default setup provided by Cuby "B3LYP/def2-QZVP": - [ -2.444, -5.793, -7.768, -8.799, -9.190, -9.159, -8.858, -7.256, -4.589, -1.876 ] - [ -7.643, -12.583, -15.498, -17.008, -17.553, -17.447, -16.915, -14.162, -9.363, -3.991 ] - [ -2.309, -5.590, -7.538, -8.570, -8.980, -8.979, -8.713, -7.219, -4.655, -1.960 ] - [ -1.736, -5.084, -7.114, -8.233, -8.733, -8.821, -8.638, -7.331, -4.914, -2.219 ] - [ -1.023, -4.275, -6.232, -7.293, -7.742, -7.785, -7.569, -6.225, -3.857, -1.454 ] - [ -0.592, -3.556, -5.314, -6.251, -6.639, -6.668, -6.467, -5.282, -3.282, -1.294 ] - [ 0.865, -1.968, -3.643, -4.539, -4.920, -4.970, -4.816, -3.843, -2.260, -0.808 ] - [ -3.987, -7.177, -9.056, -10.031, -10.389, -10.332, -10.006, -8.289, -5.306, -2.046 ] - [ -2.347, -5.614, -7.563, -8.602, -9.022, -9.030, -8.772, -7.287, -4.702, -1.950 ] - [ 1.225, -1.463, -3.044, -3.889, -4.253, -4.313, -4.190, -3.384, -2.099, -0.942 ] - [ -0.370, -3.360, -5.143, -6.107, -6.525, -6.586, -6.419, -5.328, -3.453, -1.515 ] - [ 0.158, -2.546, -4.137, -4.980, -5.328, -5.356, -5.187, -4.199, -2.586, -1.039 ] - [ -4.217, -7.736, -9.840, -10.962, -11.410, -11.401, -11.092, -9.335, -6.202, -2.676 ] - [ -4.147, -7.184, -8.954, -9.851, -10.155, -10.063, -9.720, -8.018, -5.115, -1.966 ] - [ -0.625, -2.904, -4.235, -4.926, -5.195, -5.191, -5.019, -4.076, -2.535, -1.028 ] - [ -1.165, -3.736, -5.256, -6.064, -6.393, -6.408, -6.223, -5.147, -3.308, -1.396 ] - [ -0.555, -2.917, -4.298, -5.019, -5.302, -5.302, -5.127, -4.157, -2.574, -1.027 ] - [ -0.883, -3.262, -4.656, -5.384, -5.670, -5.668, -5.486, -4.483, -2.826, -1.168 ] - [ -0.901, -3.236, -4.606, -5.325, -5.610, -5.615, -5.444, -4.483, -2.873, -1.219 ] - [ 0.949, -1.520, -2.992, -3.794, -4.154, -4.229, -4.126, -3.354, -2.039, -0.789 ] - [ 1.604, -0.787, -2.221, -3.014, -3.386, -3.489, -3.420, -2.777, -1.661, -0.627 ] - [ 3.210, 1.023, -0.315, -1.089, -1.494, -1.664, -1.688, -1.400, -0.826, -0.338 ] - [ -0.375, -2.642, -3.959, -4.641, -4.903, -4.896, -4.725, -3.810, -2.354, -0.960 ] - [ -0.621, -2.923, -4.274, -4.985, -5.270, -5.277, -5.111, -4.183, -2.643, -1.085 ] - [ -0.108, -2.359, -3.681, -4.376, -4.654, -4.664, -4.507, -3.627, -2.203, -0.862 ] - [ 0.361, -1.541, -2.653, -3.236, -3.473, -3.491, -3.375, -2.701, -1.617, -0.620 ] - [ -1.734, -4.253, -5.735, -6.512, -6.817, -6.812, -6.609, -5.488, -3.593, -1.566 ] - [ 1.631, -0.560, -1.882, -2.622, -2.974, -3.076, -3.024, -2.470, -1.486, -0.571 ] - [ -0.606, -2.676, -3.859, -4.453, -4.663, -4.629, -4.448, -3.562, -2.198, -0.913 ] - [ -0.042, -2.672, -4.268, -5.158, -5.573, -5.672, -5.568, -4.697, -3.069, -1.316 ] - [ -3.209, -6.460, -8.416, -9.470, -9.901, -9.911, -9.645, -8.078, -5.220, -2.081 ] - [ -0.388, -3.218, -4.948, -5.922, -6.382, -6.495, -6.382, -5.423, -3.599, -1.575 ] - 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[ 4.987, 2.771, 1.372, 0.503, -0.039, -0.370, -0.555, -0.675, -0.441, -0.128 ] - [ 4.103, 1.973, 0.632, -0.195, -0.687, -0.966, -1.110, -1.105, -0.702, -0.228 ] - [ 4.736, 2.371, 0.952, 0.070, -0.413, -0.686, -0.836, -0.824, -0.495, -0.149 ] - [ 5.165, 2.426, 0.793, -0.158, -0.724, -1.011, -1.130, -1.069, -0.634, -0.187 ] - [ 3.711, 2.039, 0.951, 0.264, -0.159, -0.425, -0.580, -0.651, -0.409, -0.116 ] - [ 5.138, 3.021, 1.678, 0.815, 0.267, -0.090, -0.324, -0.539, -0.393, -0.103 ] - [ 4.977, 2.723, 1.319, 0.445, -0.106, -0.436, -0.634, -0.767, -0.521, -0.149 ] - [ 1.648, -0.138, -1.242, -1.866, -2.179, -2.286, -2.256, -1.854, -1.108, -0.341 ] - [ 5.169, 3.049, 1.709, 0.843, 0.310, -0.025, -0.253, -0.468, -0.350, -0.098 ] - [ 3.804, 2.038, 0.928, 0.242, -0.177, -0.414, -0.541, -0.620, -0.412, -0.114 ] - [ 1.065, -0.533, -1.423, -1.867, -2.034, -2.034, -1.947, -1.504, -0.856, -0.253 ] - [ 3.074, 1.337, 0.312, -0.268, -0.595, -0.766, -0.833, -0.789, -0.485, -0.148 ] - [ 1.715, -0.067, -1.138, -1.744, -2.060, -2.203, -2.220, -1.956, -1.287, -0.501 ] - [ 3.141, 1.012, -0.229, -0.920, -1.286, -1.460, -1.503, -1.315, -0.804, -0.282 ] - [ 3.455, 2.041, 1.157, 0.575, 0.200, -0.002, -0.136, -0.236, -0.136, -0.025 ] - [ 3.820, 2.213, 1.189, 0.566, 0.175, -0.083, -0.213, -0.316, -0.182, -0.032 ] - [ 4.093, 2.400, 1.336, 0.669, 0.260, -0.004, -0.150, -0.261, -0.142, -0.021 ] - [ 3.994, 2.422, 1.418, 0.755, 0.328, 0.068, -0.100, -0.246, -0.151, -0.028 ] - [ 2.909, 1.666, 0.871, 0.379, 0.071, -0.123, -0.225, -0.291, -0.168, -0.036 ] - [ 1.151, 0.369, -0.072, -0.317, -0.437, -0.482, -0.491, -0.395, -0.209, -0.053 ] - [ 5.693, 3.354, 1.950, 1.056, 0.534, 0.208, -0.019, -0.217, -0.137, -0.017 ] - [ 2.895, 1.557, 0.741, 0.251, -0.055, -0.238, -0.329, -0.393, -0.249, -0.057 ] - [ 5.578, 3.318, 1.934, 1.034, 0.492, 0.149, -0.084, -0.277, -0.164, -0.020 ] - [ 4.271, 2.557, 1.478, 0.770, 0.355, 0.092, -0.088, -0.225, -0.134, -0.018 ] - [ 3.058, 1.764, 0.961, 0.438, 0.113, -0.078, -0.201, -0.305, -0.192, -0.037 ] - [ 4.107, 2.466, 1.449, 0.790, 0.358, 0.101, -0.073, -0.247, -0.158, -0.022 ] - [ 4.612, 2.671, 1.541, 0.826, 0.375, 0.137, -0.032, -0.176, -0.104, -0.010 ] - [ 2.024, 1.044, 0.436, 0.048, -0.191, -0.322, -0.394, -0.421, -0.261, -0.057 ] - [ 4.967, 2.916, 1.653, 0.844, 0.361, 0.074, -0.123, -0.275, -0.161, -0.023 ] - [ 2.439, 1.241, 0.506, 0.087, -0.168, -0.309, -0.377, -0.382, -0.220, -0.050 ] - [ 3.997, 2.349, 1.324, 0.655, 0.250, -0.003, -0.163, -0.285, -0.165, -0.026 ] - [ 3.485, 2.045, 1.124, 0.518, 0.153, -0.082, -0.237, -0.342, -0.209, -0.044 ] - [ 2.948, 1.683, 0.888, 0.378, 0.071, -0.115, -0.233, -0.297, -0.175, -0.037 ] - [ 3.874, 2.177, 1.141, 0.490, 0.082, -0.148, -0.280, -0.359, -0.201, -0.038 ] - [ 3.357, 1.995, 1.122, 0.557, 0.201, -0.014, -0.133, -0.226, -0.122, -0.020 ] - [ 5.018, 3.043, 1.783, 1.006, 0.492, 0.170, -0.024, -0.228, -0.153, -0.025 ] - [ 4.292, 2.567, 1.456, 0.760, 0.309, 0.012, -0.148, -0.326, -0.215, -0.041 ] - [ 5.732, 3.397, 2.018, 1.122, 0.589, 0.274, 0.033, -0.173, -0.107, -0.011 ] - [ 5.140, 3.122, 1.855, 1.021, 0.564, 0.248, 0.026, -0.161, -0.099, -0.009 ] - [ 2.996, 1.651, 0.821, 0.305, -0.009, -0.193, -0.289, -0.367, -0.238, -0.055 ] - [ 1.157, 0.401, -0.046, -0.303, -0.445, -0.515, -0.535, -0.477, -0.275, -0.059 ] - [ 2.541, 0.212, -1.196, -1.987, -2.386, -2.568, -2.607, -2.299, -1.532, -0.613 ] - [ 3.207, 0.907, -0.523, -1.381, -1.868, -2.127, -2.229, -2.056, -1.371, -0.520 ] - [ 6.203, 3.452, 1.722, 0.662, 0.009, -0.395, -0.627, -0.826, -0.594, -0.198 ] - [ 4.942, 1.511, -0.545, -1.779, -2.458, -2.798, -2.961, -2.772, -1.912, -0.805 ] - [ 6.592, 2.615, 0.098, -1.445, -2.334, -2.857, -3.115, -3.040, -2.120, -0.882 ] - [ 7.223, 2.860, 0.099, -1.608, -2.622, -3.198, -3.460, -3.384, -2.355, -0.944 ] - [ 6.923, 3.605, 1.599, 0.393, -0.362, -0.781, -1.006, -1.191, -0.888, -0.346 ] - [ 2.424, -0.085, -1.649, -2.539, -3.017, -3.264, -3.328, -3.029, -2.137, -0.888 ] - [ 1.632, -0.693, -1.989, -2.673, -2.965, -3.036, -2.989, -2.516, -1.628, -0.687 ] # MP3 correlation, counterpoise-corrected # Turbomole, RI-MP3 on full SCF "corr_MP3/haTZ": - [ ~, ~, ~, ~, -1.9356, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.2971, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.2675, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.1589, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.7087, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.8553, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.1982, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.3074, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.5621, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.2590, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.2793, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.8327, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.8350, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.7048, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.9865, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.4431, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.1187, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.0910, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.2121, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.5264, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.0797, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.6324, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.8295, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.1710, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.0298, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.7641, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.4942, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.8689, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.3440, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.1289, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.7223, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.6073, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -5.8135, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.1635, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.1865, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.4390, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.8923, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.5654, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.6634, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.0085, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.1998, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.9080, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.7098, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.6142, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.8386, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.7455, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.6954, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.7730, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.7751, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.0413, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.2836, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.5020, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.7570, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.6780, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.4471, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.0145, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.7630, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.1090, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.0647, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.5597, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.0819, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.3586, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.6455, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.9797, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.9927, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.2305, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.2840, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.0797, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.6857, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.7942, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.2535, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.1091, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.3919, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.6932, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.0032, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.8568, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.7914, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.0199, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.1687, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.1941, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.4966, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.9199, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.3726, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.2433, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.9268, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.0669, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.2997, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.5243, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -5.3310, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -6.2857, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.6888, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.6386, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.0500, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -5.1084, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -5.4026, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.2712, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.6443, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.3027, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.6745, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.6336, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.4229, ~, ~, ~, ~, ~ ] - 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