--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: NCIA_HB300SPXx10 references: "10.1021/acs.jctc.0c00715": "J. Rezac, J. Chem. Theory Comput. 2020, 16, 10, 6305-6316" text: "CCSD(T)/CBS interaction energies of H-bonds featuring S, P and halogens, 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 (cc-pwCVXZ-PP basis sets used for Br and I) 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: - XH-N - XH-O - XH-P - XH-S - XH-F - XH-Cl - XH-Br - XH-I 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: 1.01 phosphine ... ammonia 0.80 curve: 1.01 curve_name: phosphine ... ammonia curve_x: 0.80 shortname: 1.01_0.80_phosphine--ammonia geometry: NCIA_HB300SPXx10:1.01_080 reference_value: 0.676 group: XH-N tags: "PH-N,scaling0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.01 phosphine ... ammonia 0.85 curve: 1.01 curve_name: phosphine ... ammonia curve_x: 0.85 shortname: 1.01_0.85_phosphine--ammonia geometry: NCIA_HB300SPXx10:1.01_085 reference_value: -0.219 group: XH-N tags: "PH-N,scaling0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.01 phosphine ... ammonia 0.90 curve: 1.01 curve_name: phosphine ... ammonia curve_x: 0.90 shortname: 1.01_0.90_phosphine--ammonia geometry: NCIA_HB300SPXx10:1.01_090 reference_value: -0.726 group: XH-N tags: "PH-N,scaling0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.01 phosphine ... ammonia 0.95 curve: 1.01 curve_name: phosphine ... ammonia curve_x: 0.95 shortname: 1.01_0.95_phosphine--ammonia geometry: NCIA_HB300SPXx10:1.01_095 reference_value: -0.984 group: XH-N tags: "PH-N,scaling0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.01 phosphine ... ammonia 1.00 curve: 1.01 curve_name: phosphine ... ammonia curve_x: 1.00 shortname: 1.01_1.00_phosphine--ammonia geometry: NCIA_HB300SPXx10:1.01_100 reference_value: -1.082 group: XH-N tags: "PH-N,scaling1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.01 phosphine ... ammonia 1.05 curve: 1.01 curve_name: phosphine ... ammonia curve_x: 1.05 shortname: 1.01_1.05_phosphine--ammonia geometry: NCIA_HB300SPXx10:1.01_105 reference_value: -1.085 group: XH-N tags: "PH-N,scaling1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.01 phosphine ... ammonia 1.10 curve: 1.01 curve_name: phosphine ... ammonia curve_x: 1.10 shortname: 1.01_1.10_phosphine--ammonia geometry: NCIA_HB300SPXx10:1.01_110 reference_value: -1.033 group: XH-N tags: "PH-N,scaling1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.01 phosphine ... ammonia 1.25 curve: 1.01 curve_name: phosphine ... ammonia curve_x: 1.25 shortname: 1.01_1.25_phosphine--ammonia geometry: NCIA_HB300SPXx10:1.01_125 reference_value: -0.768 group: XH-N tags: "PH-N,scaling1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.01 phosphine ... ammonia 1.50 curve: 1.01 curve_name: phosphine ... ammonia curve_x: 1.50 shortname: 1.01_1.50_phosphine--ammonia geometry: NCIA_HB300SPXx10:1.01_150 reference_value: -0.404 group: XH-N tags: "PH-N,scaling1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.01 phosphine ... ammonia 2.00 curve: 1.01 curve_name: phosphine ... ammonia curve_x: 2.00 shortname: 1.01_2.00_phosphine--ammonia geometry: NCIA_HB300SPXx10:1.01_200 reference_value: -0.128 group: XH-N tags: "PH-N,scaling2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02 phosphine ... methylamine 0.80 curve: 1.02 curve_name: phosphine ... methylamine curve_x: 0.80 shortname: 1.02_0.80_phosphine--methylamine geometry: NCIA_HB300SPXx10:1.02_080 reference_value: 0.750 group: XH-N tags: "PH-N,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02 phosphine ... methylamine 0.85 curve: 1.02 curve_name: phosphine ... methylamine curve_x: 0.85 shortname: 1.02_0.85_phosphine--methylamine geometry: NCIA_HB300SPXx10:1.02_085 reference_value: -0.566 group: XH-N tags: "PH-N,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02 phosphine ... methylamine 0.90 curve: 1.02 curve_name: phosphine ... methylamine curve_x: 0.90 shortname: 1.02_0.90_phosphine--methylamine geometry: NCIA_HB300SPXx10:1.02_090 reference_value: -1.280 group: XH-N tags: "PH-N,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02 phosphine ... methylamine 0.95 curve: 1.02 curve_name: phosphine ... methylamine curve_x: 0.95 shortname: 1.02_0.95_phosphine--methylamine geometry: NCIA_HB300SPXx10:1.02_095 reference_value: -1.610 group: XH-N tags: "PH-N,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02 phosphine ... methylamine 1.00 curve: 1.02 curve_name: phosphine ... methylamine curve_x: 1.00 shortname: 1.02_1.00_phosphine--methylamine geometry: NCIA_HB300SPXx10:1.02_100 reference_value: -1.707 group: XH-N tags: "PH-N,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02 phosphine ... methylamine 1.05 curve: 1.02 curve_name: phosphine ... methylamine curve_x: 1.05 shortname: 1.02_1.05_phosphine--methylamine geometry: NCIA_HB300SPXx10:1.02_105 reference_value: -1.669 group: XH-N tags: "PH-N,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02 phosphine ... methylamine 1.10 curve: 1.02 curve_name: phosphine ... methylamine curve_x: 1.10 shortname: 1.02_1.10_phosphine--methylamine geometry: NCIA_HB300SPXx10:1.02_110 reference_value: -1.558 group: XH-N tags: "PH-N,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02 phosphine ... methylamine 1.25 curve: 1.02 curve_name: phosphine ... methylamine curve_x: 1.25 shortname: 1.02_1.25_phosphine--methylamine geometry: NCIA_HB300SPXx10:1.02_125 reference_value: -1.107 group: XH-N tags: "PH-N,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02 phosphine ... methylamine 1.50 curve: 1.02 curve_name: phosphine ... methylamine curve_x: 1.50 shortname: 1.02_1.50_phosphine--methylamine geometry: NCIA_HB300SPXx10:1.02_150 reference_value: -0.550 group: XH-N tags: "PH-N,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.02 phosphine ... methylamine 2.00 curve: 1.02 curve_name: phosphine ... methylamine curve_x: 2.00 shortname: 1.02_2.00_phosphine--methylamine geometry: NCIA_HB300SPXx10:1.02_200 reference_value: -0.158 group: XH-N tags: "PH-N,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03 phosphine ... pyridine 0.80 curve: 1.03 curve_name: phosphine ... pyridine curve_x: 0.80 shortname: 1.03_0.80_phosphine--pyridine geometry: NCIA_HB300SPXx10:1.03_080 reference_value: 0.681 group: XH-N tags: "PH-N,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03 phosphine ... pyridine 0.85 curve: 1.03 curve_name: phosphine ... pyridine curve_x: 0.85 shortname: 1.03_0.85_phosphine--pyridine geometry: NCIA_HB300SPXx10:1.03_085 reference_value: -0.703 group: XH-N tags: "PH-N,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03 phosphine ... pyridine 0.90 curve: 1.03 curve_name: phosphine ... pyridine curve_x: 0.90 shortname: 1.03_0.90_phosphine--pyridine geometry: NCIA_HB300SPXx10:1.03_090 reference_value: -1.460 group: XH-N tags: "PH-N,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03 phosphine ... pyridine 0.95 curve: 1.03 curve_name: phosphine ... pyridine curve_x: 0.95 shortname: 1.03_0.95_phosphine--pyridine geometry: NCIA_HB300SPXx10:1.03_095 reference_value: -1.816 group: XH-N tags: "PH-N,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03 phosphine ... pyridine 1.00 curve: 1.03 curve_name: phosphine ... pyridine curve_x: 1.00 shortname: 1.03_1.00_phosphine--pyridine geometry: NCIA_HB300SPXx10:1.03_100 reference_value: -1.924 group: XH-N tags: "PH-N,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03 phosphine ... pyridine 1.05 curve: 1.03 curve_name: phosphine ... pyridine curve_x: 1.05 shortname: 1.03_1.05_phosphine--pyridine geometry: NCIA_HB300SPXx10:1.03_105 reference_value: -1.886 group: XH-N tags: "PH-N,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03 phosphine ... pyridine 1.10 curve: 1.03 curve_name: phosphine ... pyridine curve_x: 1.10 shortname: 1.03_1.10_phosphine--pyridine geometry: NCIA_HB300SPXx10:1.03_110 reference_value: -1.771 group: XH-N tags: "PH-N,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03 phosphine ... pyridine 1.25 curve: 1.03 curve_name: phosphine ... pyridine curve_x: 1.25 shortname: 1.03_1.25_phosphine--pyridine geometry: NCIA_HB300SPXx10:1.03_125 reference_value: -1.286 group: XH-N tags: "PH-N,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03 phosphine ... pyridine 1.50 curve: 1.03 curve_name: phosphine ... pyridine curve_x: 1.50 shortname: 1.03_1.50_phosphine--pyridine geometry: NCIA_HB300SPXx10:1.03_150 reference_value: -0.668 group: XH-N tags: "PH-N,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.03 phosphine ... pyridine 2.00 curve: 1.03 curve_name: phosphine ... pyridine curve_x: 2.00 shortname: 1.03_2.00_phosphine--pyridine geometry: NCIA_HB300SPXx10:1.03_200 reference_value: -0.208 group: XH-N tags: "PH-N,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.04 phosphine ... trimethylamine 0.80 curve: 1.04 curve_name: phosphine ... trimethylamine curve_x: 0.80 shortname: 1.04_0.80_phosphine--trimethylamine geometry: NCIA_HB300SPXx10:1.04_080 reference_value: 0.476 group: XH-N tags: "PH-N,scaling0.80,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.04 phosphine ... trimethylamine 0.85 curve: 1.04 curve_name: phosphine ... trimethylamine curve_x: 0.85 shortname: 1.04_0.85_phosphine--trimethylamine geometry: NCIA_HB300SPXx10:1.04_085 reference_value: -0.878 group: XH-N tags: "PH-N,scaling0.85,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.04 phosphine ... trimethylamine 0.90 curve: 1.04 curve_name: phosphine ... trimethylamine curve_x: 0.90 shortname: 1.04_0.90_phosphine--trimethylamine geometry: NCIA_HB300SPXx10:1.04_090 reference_value: -1.641 group: XH-N tags: "PH-N,scaling0.90,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.04 phosphine ... trimethylamine 0.95 curve: 1.04 curve_name: phosphine ... trimethylamine curve_x: 0.95 shortname: 1.04_0.95_phosphine--trimethylamine geometry: NCIA_HB300SPXx10:1.04_095 reference_value: -2.017 group: XH-N tags: "PH-N,scaling0.95,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.04 phosphine ... trimethylamine 1.00 curve: 1.04 curve_name: phosphine ... trimethylamine curve_x: 1.00 shortname: 1.04_1.00_phosphine--trimethylamine geometry: NCIA_HB300SPXx10:1.04_100 reference_value: -2.143 group: XH-N tags: "PH-N,scaling1.00,equilibrium,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.04 phosphine ... trimethylamine 1.05 curve: 1.04 curve_name: phosphine ... trimethylamine curve_x: 1.05 shortname: 1.04_1.05_phosphine--trimethylamine geometry: NCIA_HB300SPXx10:1.04_105 reference_value: -2.115 group: XH-N tags: "PH-N,scaling1.05,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.04 phosphine ... trimethylamine 1.10 curve: 1.04 curve_name: phosphine ... trimethylamine curve_x: 1.10 shortname: 1.04_1.10_phosphine--trimethylamine geometry: NCIA_HB300SPXx10:1.04_110 reference_value: -2.000 group: XH-N tags: "PH-N,scaling1.10,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.04 phosphine ... trimethylamine 1.25 curve: 1.04 curve_name: phosphine ... trimethylamine curve_x: 1.25 shortname: 1.04_1.25_phosphine--trimethylamine geometry: NCIA_HB300SPXx10:1.04_125 reference_value: -1.478 group: XH-N tags: "PH-N,scaling1.25,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.04 phosphine ... trimethylamine 1.50 curve: 1.04 curve_name: phosphine ... trimethylamine curve_x: 1.50 shortname: 1.04_1.50_phosphine--trimethylamine geometry: NCIA_HB300SPXx10:1.04_150 reference_value: -0.767 group: XH-N tags: "PH-N,scaling1.50,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.04 phosphine ... trimethylamine 2.00 curve: 1.04 curve_name: phosphine ... trimethylamine curve_x: 2.00 shortname: 1.04_2.00_phosphine--trimethylamine geometry: NCIA_HB300SPXx10:1.04_200 reference_value: -0.218 group: XH-N tags: "PH-N,scaling2.00,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05 methanethiol ... ammonia 0.80 curve: 1.05 curve_name: methanethiol ... ammonia curve_x: 0.80 shortname: 1.05_0.80_methanethiol--ammonia geometry: NCIA_HB300SPXx10:1.05_080 reference_value: -0.160 group: XH-N tags: "SH-N,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05 methanethiol ... ammonia 0.85 curve: 1.05 curve_name: methanethiol ... ammonia curve_x: 0.85 shortname: 1.05_0.85_methanethiol--ammonia geometry: NCIA_HB300SPXx10:1.05_085 reference_value: -1.553 group: XH-N tags: "SH-N,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05 methanethiol ... ammonia 0.90 curve: 1.05 curve_name: methanethiol ... ammonia curve_x: 0.90 shortname: 1.05_0.90_methanethiol--ammonia geometry: NCIA_HB300SPXx10:1.05_090 reference_value: -2.375 group: XH-N tags: "SH-N,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05 methanethiol ... ammonia 0.95 curve: 1.05 curve_name: methanethiol ... ammonia curve_x: 0.95 shortname: 1.05_0.95_methanethiol--ammonia geometry: NCIA_HB300SPXx10:1.05_095 reference_value: -2.803 group: XH-N tags: "SH-N,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05 methanethiol ... ammonia 1.00 curve: 1.05 curve_name: methanethiol ... ammonia curve_x: 1.00 shortname: 1.05_1.00_methanethiol--ammonia geometry: NCIA_HB300SPXx10:1.05_100 reference_value: -2.969 group: XH-N tags: "SH-N,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05 methanethiol ... ammonia 1.05 curve: 1.05 curve_name: methanethiol ... ammonia curve_x: 1.05 shortname: 1.05_1.05_methanethiol--ammonia geometry: NCIA_HB300SPXx10:1.05_105 reference_value: -2.964 group: XH-N tags: "SH-N,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05 methanethiol ... ammonia 1.10 curve: 1.05 curve_name: methanethiol ... ammonia curve_x: 1.10 shortname: 1.05_1.10_methanethiol--ammonia geometry: NCIA_HB300SPXx10:1.05_110 reference_value: -2.854 group: XH-N tags: "SH-N,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05 methanethiol ... ammonia 1.25 curve: 1.05 curve_name: methanethiol ... ammonia curve_x: 1.25 shortname: 1.05_1.25_methanethiol--ammonia geometry: NCIA_HB300SPXx10:1.05_125 reference_value: -2.264 group: XH-N tags: "SH-N,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05 methanethiol ... ammonia 1.50 curve: 1.05 curve_name: methanethiol ... ammonia curve_x: 1.50 shortname: 1.05_1.50_methanethiol--ammonia geometry: NCIA_HB300SPXx10:1.05_150 reference_value: -1.334 group: XH-N tags: "SH-N,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.05 methanethiol ... ammonia 2.00 curve: 1.05 curve_name: methanethiol ... ammonia curve_x: 2.00 shortname: 1.05_2.00_methanethiol--ammonia geometry: NCIA_HB300SPXx10:1.05_200 reference_value: -0.480 group: XH-N tags: "SH-N,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06 methanethiol ... methylamine 0.80 curve: 1.06 curve_name: methanethiol ... methylamine curve_x: 0.80 shortname: 1.06_0.80_methanethiol--methylamine geometry: NCIA_HB300SPXx10:1.06_080 reference_value: -0.563 group: XH-N tags: "SH-N,scaling0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06 methanethiol ... methylamine 0.85 curve: 1.06 curve_name: methanethiol ... methylamine curve_x: 0.85 shortname: 1.06_0.85_methanethiol--methylamine geometry: NCIA_HB300SPXx10:1.06_085 reference_value: -2.237 group: XH-N tags: "SH-N,scaling0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06 methanethiol ... methylamine 0.90 curve: 1.06 curve_name: methanethiol ... methylamine curve_x: 0.90 shortname: 1.06_0.90_methanethiol--methylamine geometry: NCIA_HB300SPXx10:1.06_090 reference_value: -3.213 group: XH-N tags: "SH-N,scaling0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06 methanethiol ... methylamine 0.95 curve: 1.06 curve_name: methanethiol ... methylamine curve_x: 0.95 shortname: 1.06_0.95_methanethiol--methylamine geometry: NCIA_HB300SPXx10:1.06_095 reference_value: -3.709 group: XH-N tags: "SH-N,scaling0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06 methanethiol ... methylamine 1.00 curve: 1.06 curve_name: methanethiol ... methylamine curve_x: 1.00 shortname: 1.06_1.00_methanethiol--methylamine geometry: NCIA_HB300SPXx10:1.06_100 reference_value: -3.886 group: XH-N tags: "SH-N,scaling1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06 methanethiol ... methylamine 1.05 curve: 1.06 curve_name: methanethiol ... methylamine curve_x: 1.05 shortname: 1.06_1.05_methanethiol--methylamine geometry: NCIA_HB300SPXx10:1.06_105 reference_value: -3.853 group: XH-N tags: "SH-N,scaling1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06 methanethiol ... methylamine 1.10 curve: 1.06 curve_name: methanethiol ... methylamine curve_x: 1.10 shortname: 1.06_1.10_methanethiol--methylamine geometry: NCIA_HB300SPXx10:1.06_110 reference_value: -3.692 group: XH-N tags: "SH-N,scaling1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06 methanethiol ... methylamine 1.25 curve: 1.06 curve_name: methanethiol ... methylamine curve_x: 1.25 shortname: 1.06_1.25_methanethiol--methylamine geometry: NCIA_HB300SPXx10:1.06_125 reference_value: -2.902 group: XH-N tags: "SH-N,scaling1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06 methanethiol ... methylamine 1.50 curve: 1.06 curve_name: methanethiol ... methylamine curve_x: 1.50 shortname: 1.06_1.50_methanethiol--methylamine geometry: NCIA_HB300SPXx10:1.06_150 reference_value: -1.685 group: XH-N tags: "SH-N,scaling1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.06 methanethiol ... methylamine 2.00 curve: 1.06 curve_name: methanethiol ... methylamine curve_x: 2.00 shortname: 1.06_2.00_methanethiol--methylamine geometry: NCIA_HB300SPXx10:1.06_200 reference_value: -0.579 group: XH-N tags: "SH-N,scaling2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07 methanethiol ... pyridine 0.80 curve: 1.07 curve_name: methanethiol ... pyridine curve_x: 0.80 shortname: 1.07_0.80_methanethiol--pyridine geometry: NCIA_HB300SPXx10:1.07_080 reference_value: -0.918 group: XH-N tags: "SH-N,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07 methanethiol ... pyridine 0.85 curve: 1.07 curve_name: methanethiol ... pyridine curve_x: 0.85 shortname: 1.07_0.85_methanethiol--pyridine geometry: NCIA_HB300SPXx10:1.07_085 reference_value: -2.668 group: XH-N tags: "SH-N,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07 methanethiol ... pyridine 0.90 curve: 1.07 curve_name: methanethiol ... pyridine curve_x: 0.90 shortname: 1.07_0.90_methanethiol--pyridine geometry: NCIA_HB300SPXx10:1.07_090 reference_value: -3.672 group: XH-N tags: "SH-N,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07 methanethiol ... pyridine 0.95 curve: 1.07 curve_name: methanethiol ... pyridine curve_x: 0.95 shortname: 1.07_0.95_methanethiol--pyridine geometry: NCIA_HB300SPXx10:1.07_095 reference_value: -4.165 group: XH-N tags: "SH-N,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07 methanethiol ... pyridine 1.00 curve: 1.07 curve_name: methanethiol ... pyridine curve_x: 1.00 shortname: 1.07_1.00_methanethiol--pyridine geometry: NCIA_HB300SPXx10:1.07_100 reference_value: -4.317 group: XH-N tags: "SH-N,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07 methanethiol ... pyridine 1.05 curve: 1.07 curve_name: methanethiol ... pyridine curve_x: 1.05 shortname: 1.07_1.05_methanethiol--pyridine geometry: NCIA_HB300SPXx10:1.07_105 reference_value: -4.252 group: XH-N tags: "SH-N,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07 methanethiol ... pyridine 1.10 curve: 1.07 curve_name: methanethiol ... pyridine curve_x: 1.10 shortname: 1.07_1.10_methanethiol--pyridine geometry: NCIA_HB300SPXx10:1.07_110 reference_value: -4.053 group: XH-N tags: "SH-N,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07 methanethiol ... pyridine 1.25 curve: 1.07 curve_name: methanethiol ... pyridine curve_x: 1.25 shortname: 1.07_1.25_methanethiol--pyridine geometry: NCIA_HB300SPXx10:1.07_125 reference_value: -3.161 group: XH-N tags: "SH-N,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07 methanethiol ... pyridine 1.50 curve: 1.07 curve_name: methanethiol ... pyridine curve_x: 1.50 shortname: 1.07_1.50_methanethiol--pyridine geometry: NCIA_HB300SPXx10:1.07_150 reference_value: -1.841 group: XH-N tags: "SH-N,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.07 methanethiol ... pyridine 2.00 curve: 1.07 curve_name: methanethiol ... pyridine curve_x: 2.00 shortname: 1.07_2.00_methanethiol--pyridine geometry: NCIA_HB300SPXx10:1.07_200 reference_value: -0.658 group: XH-N tags: "SH-N,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08 methanethiol ... trimethylamine 0.80 curve: 1.08 curve_name: methanethiol ... trimethylamine curve_x: 0.80 shortname: 1.08_0.80_methanethiol--trimethylamine geometry: NCIA_HB300SPXx10:1.08_080 reference_value: -1.161 group: XH-N tags: "SH-N,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08 methanethiol ... trimethylamine 0.85 curve: 1.08 curve_name: methanethiol ... trimethylamine curve_x: 0.85 shortname: 1.08_0.85_methanethiol--trimethylamine geometry: NCIA_HB300SPXx10:1.08_085 reference_value: -2.891 group: XH-N tags: "SH-N,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08 methanethiol ... trimethylamine 0.90 curve: 1.08 curve_name: methanethiol ... trimethylamine curve_x: 0.90 shortname: 1.08_0.90_methanethiol--trimethylamine geometry: NCIA_HB300SPXx10:1.08_090 reference_value: -3.924 group: XH-N tags: "SH-N,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08 methanethiol ... trimethylamine 0.95 curve: 1.08 curve_name: methanethiol ... trimethylamine curve_x: 0.95 shortname: 1.08_0.95_methanethiol--trimethylamine geometry: NCIA_HB300SPXx10:1.08_095 reference_value: -4.467 group: XH-N tags: "SH-N,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08 methanethiol ... trimethylamine 1.00 curve: 1.08 curve_name: methanethiol ... trimethylamine curve_x: 1.00 shortname: 1.08_1.00_methanethiol--trimethylamine geometry: NCIA_HB300SPXx10:1.08_100 reference_value: -4.673 group: XH-N tags: "SH-N,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08 methanethiol ... trimethylamine 1.05 curve: 1.08 curve_name: methanethiol ... trimethylamine curve_x: 1.05 shortname: 1.08_1.05_methanethiol--trimethylamine geometry: NCIA_HB300SPXx10:1.08_105 reference_value: -4.653 group: XH-N tags: "SH-N,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08 methanethiol ... trimethylamine 1.10 curve: 1.08 curve_name: methanethiol ... trimethylamine curve_x: 1.10 shortname: 1.08_1.10_methanethiol--trimethylamine geometry: NCIA_HB300SPXx10:1.08_110 reference_value: -4.487 group: XH-N tags: "SH-N,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08 methanethiol ... trimethylamine 1.25 curve: 1.08 curve_name: methanethiol ... trimethylamine curve_x: 1.25 shortname: 1.08_1.25_methanethiol--trimethylamine geometry: NCIA_HB300SPXx10:1.08_125 reference_value: -3.608 group: XH-N tags: "SH-N,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08 methanethiol ... trimethylamine 1.50 curve: 1.08 curve_name: methanethiol ... trimethylamine curve_x: 1.50 shortname: 1.08_1.50_methanethiol--trimethylamine geometry: NCIA_HB300SPXx10:1.08_150 reference_value: -2.154 group: XH-N tags: "SH-N,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.08 methanethiol ... trimethylamine 2.00 curve: 1.08 curve_name: methanethiol ... trimethylamine curve_x: 2.00 shortname: 1.08_2.00_methanethiol--trimethylamine geometry: NCIA_HB300SPXx10:1.08_200 reference_value: -0.734 group: XH-N tags: "SH-N,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09 sulfane ... ammonia 0.80 curve: 1.09 curve_name: sulfane ... ammonia curve_x: 0.80 shortname: 1.09_0.80_sulfane--ammonia geometry: NCIA_HB300SPXx10:1.09_080 reference_value: -0.402 group: XH-N tags: "SH-N,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09 sulfane ... ammonia 0.85 curve: 1.09 curve_name: sulfane ... ammonia curve_x: 0.85 shortname: 1.09_0.85_sulfane--ammonia geometry: NCIA_HB300SPXx10:1.09_085 reference_value: -1.928 group: XH-N tags: "SH-N,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09 sulfane ... ammonia 0.90 curve: 1.09 curve_name: sulfane ... ammonia curve_x: 0.90 shortname: 1.09_0.90_sulfane--ammonia geometry: NCIA_HB300SPXx10:1.09_090 reference_value: -2.842 group: XH-N tags: "SH-N,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09 sulfane ... ammonia 0.95 curve: 1.09 curve_name: sulfane ... ammonia curve_x: 0.95 shortname: 1.09_0.95_sulfane--ammonia geometry: NCIA_HB300SPXx10:1.09_095 reference_value: -3.331 group: XH-N tags: "SH-N,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09 sulfane ... ammonia 1.00 curve: 1.09 curve_name: sulfane ... ammonia curve_x: 1.00 shortname: 1.09_1.00_sulfane--ammonia geometry: NCIA_HB300SPXx10:1.09_100 reference_value: -3.530 group: XH-N tags: "SH-N,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09 sulfane ... ammonia 1.05 curve: 1.09 curve_name: sulfane ... ammonia curve_x: 1.05 shortname: 1.09_1.05_sulfane--ammonia geometry: NCIA_HB300SPXx10:1.09_105 reference_value: -3.537 group: XH-N tags: "SH-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09 sulfane ... ammonia 1.10 curve: 1.09 curve_name: sulfane ... ammonia curve_x: 1.10 shortname: 1.09_1.10_sulfane--ammonia geometry: NCIA_HB300SPXx10:1.09_110 reference_value: -3.422 group: XH-N tags: "SH-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09 sulfane ... ammonia 1.25 curve: 1.09 curve_name: sulfane ... ammonia curve_x: 1.25 shortname: 1.09_1.25_sulfane--ammonia geometry: NCIA_HB300SPXx10:1.09_125 reference_value: -2.764 group: XH-N tags: "SH-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09 sulfane ... ammonia 1.50 curve: 1.09 curve_name: sulfane ... ammonia curve_x: 1.50 shortname: 1.09_1.50_sulfane--ammonia geometry: NCIA_HB300SPXx10:1.09_150 reference_value: -1.674 group: XH-N tags: "SH-N,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.09 sulfane ... ammonia 2.00 curve: 1.09 curve_name: sulfane ... ammonia curve_x: 2.00 shortname: 1.09_2.00_sulfane--ammonia geometry: NCIA_HB300SPXx10:1.09_200 reference_value: -0.619 group: XH-N tags: "SH-N,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10 sulfane ... methylamine 0.80 curve: 1.10 curve_name: sulfane ... methylamine curve_x: 0.80 shortname: 1.10_0.80_sulfane--methylamine geometry: NCIA_HB300SPXx10:1.10_080 reference_value: -0.988 group: XH-N tags: "SH-N,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10 sulfane ... methylamine 0.85 curve: 1.10 curve_name: sulfane ... methylamine curve_x: 0.85 shortname: 1.10_0.85_sulfane--methylamine geometry: NCIA_HB300SPXx10:1.10_085 reference_value: -2.645 group: XH-N tags: "SH-N,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10 sulfane ... methylamine 0.90 curve: 1.10 curve_name: sulfane ... methylamine curve_x: 0.90 shortname: 1.10_0.90_sulfane--methylamine geometry: NCIA_HB300SPXx10:1.10_090 reference_value: -3.637 group: XH-N tags: "SH-N,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10 sulfane ... methylamine 0.95 curve: 1.10 curve_name: sulfane ... methylamine curve_x: 0.95 shortname: 1.10_0.95_sulfane--methylamine geometry: NCIA_HB300SPXx10:1.10_095 reference_value: -4.165 group: XH-N tags: "SH-N,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10 sulfane ... methylamine 1.00 curve: 1.10 curve_name: sulfane ... methylamine curve_x: 1.00 shortname: 1.10_1.00_sulfane--methylamine geometry: NCIA_HB300SPXx10:1.10_100 reference_value: -4.373 group: XH-N tags: "SH-N,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10 sulfane ... methylamine 1.05 curve: 1.10 curve_name: sulfane ... methylamine curve_x: 1.05 shortname: 1.10_1.05_sulfane--methylamine geometry: NCIA_HB300SPXx10:1.10_105 reference_value: -4.366 group: XH-N tags: "SH-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10 sulfane ... methylamine 1.10 curve: 1.10 curve_name: sulfane ... methylamine curve_x: 1.10 shortname: 1.10_1.10_sulfane--methylamine geometry: NCIA_HB300SPXx10:1.10_110 reference_value: -4.222 group: XH-N tags: "SH-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10 sulfane ... methylamine 1.25 curve: 1.10 curve_name: sulfane ... methylamine curve_x: 1.25 shortname: 1.10_1.25_sulfane--methylamine geometry: NCIA_HB300SPXx10:1.10_125 reference_value: -3.423 group: XH-N tags: "SH-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10 sulfane ... methylamine 1.50 curve: 1.10 curve_name: sulfane ... methylamine curve_x: 1.50 shortname: 1.10_1.50_sulfane--methylamine geometry: NCIA_HB300SPXx10:1.10_150 reference_value: -2.084 group: XH-N tags: "SH-N,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.10 sulfane ... methylamine 2.00 curve: 1.10 curve_name: sulfane ... methylamine curve_x: 2.00 shortname: 1.10_2.00_sulfane--methylamine geometry: NCIA_HB300SPXx10:1.10_200 reference_value: -0.756 group: XH-N tags: "SH-N,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11 sulfane ... methylazide 0.80 curve: 1.11 curve_name: sulfane ... methylazide curve_x: 0.80 shortname: 1.11_0.80_sulfane--methylazide geometry: NCIA_HB300SPXx10:1.11_080 reference_value: -0.162 group: XH-N tags: "SH-N,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11 sulfane ... methylazide 0.85 curve: 1.11 curve_name: sulfane ... methylazide curve_x: 0.85 shortname: 1.11_0.85_sulfane--methylazide geometry: NCIA_HB300SPXx10:1.11_085 reference_value: -1.604 group: XH-N tags: "SH-N,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11 sulfane ... methylazide 0.90 curve: 1.11 curve_name: sulfane ... methylazide curve_x: 0.90 shortname: 1.11_0.90_sulfane--methylazide geometry: NCIA_HB300SPXx10:1.11_090 reference_value: -2.426 group: XH-N tags: "SH-N,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11 sulfane ... methylazide 0.95 curve: 1.11 curve_name: sulfane ... methylazide curve_x: 0.95 shortname: 1.11_0.95_sulfane--methylazide geometry: NCIA_HB300SPXx10:1.11_095 reference_value: -2.830 group: XH-N tags: "SH-N,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11 sulfane ... methylazide 1.00 curve: 1.11 curve_name: sulfane ... methylazide curve_x: 1.00 shortname: 1.11_1.00_sulfane--methylazide geometry: NCIA_HB300SPXx10:1.11_100 reference_value: -2.961 group: XH-N tags: "SH-N,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11 sulfane ... methylazide 1.05 curve: 1.11 curve_name: sulfane ... methylazide curve_x: 1.05 shortname: 1.11_1.05_sulfane--methylazide geometry: NCIA_HB300SPXx10:1.11_105 reference_value: -2.920 group: XH-N tags: "SH-N,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11 sulfane ... methylazide 1.10 curve: 1.11 curve_name: sulfane ... methylazide curve_x: 1.10 shortname: 1.11_1.10_sulfane--methylazide geometry: NCIA_HB300SPXx10:1.11_110 reference_value: -2.777 group: XH-N tags: "SH-N,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11 sulfane ... methylazide 1.25 curve: 1.11 curve_name: sulfane ... methylazide curve_x: 1.25 shortname: 1.11_1.25_sulfane--methylazide geometry: NCIA_HB300SPXx10:1.11_125 reference_value: -2.128 group: XH-N tags: "SH-N,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11 sulfane ... methylazide 1.50 curve: 1.11 curve_name: sulfane ... methylazide curve_x: 1.50 shortname: 1.11_1.50_sulfane--methylazide geometry: NCIA_HB300SPXx10:1.11_150 reference_value: -1.197 group: XH-N tags: "SH-N,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.11 sulfane ... methylazide 2.00 curve: 1.11 curve_name: sulfane ... methylazide curve_x: 2.00 shortname: 1.11_2.00_sulfane--methylazide geometry: NCIA_HB300SPXx10:1.11_200 reference_value: -0.401 group: XH-N tags: "SH-N,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12 sulfane ... methylcyanate 0.80 curve: 1.12 curve_name: sulfane ... methylcyanate curve_x: 0.80 shortname: 1.12_0.80_sulfane--methylcyanate geometry: NCIA_HB300SPXx10:1.12_080 reference_value: -0.794 group: XH-N tags: "SH-N,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12 sulfane ... methylcyanate 0.85 curve: 1.12 curve_name: sulfane ... methylcyanate curve_x: 0.85 shortname: 1.12_0.85_sulfane--methylcyanate geometry: NCIA_HB300SPXx10:1.12_085 reference_value: -2.382 group: XH-N tags: "SH-N,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12 sulfane ... methylcyanate 0.90 curve: 1.12 curve_name: sulfane ... methylcyanate curve_x: 0.90 shortname: 1.12_0.90_sulfane--methylcyanate geometry: NCIA_HB300SPXx10:1.12_090 reference_value: -3.282 group: XH-N tags: "SH-N,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12 sulfane ... methylcyanate 0.95 curve: 1.12 curve_name: sulfane ... methylcyanate curve_x: 0.95 shortname: 1.12_0.95_sulfane--methylcyanate geometry: NCIA_HB300SPXx10:1.12_095 reference_value: -3.722 group: XH-N tags: "SH-N,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12 sulfane ... methylcyanate 1.00 curve: 1.12 curve_name: sulfane ... methylcyanate curve_x: 1.00 shortname: 1.12_1.00_sulfane--methylcyanate geometry: NCIA_HB300SPXx10:1.12_100 reference_value: -3.860 group: XH-N tags: "SH-N,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12 sulfane ... methylcyanate 1.05 curve: 1.12 curve_name: sulfane ... methylcyanate curve_x: 1.05 shortname: 1.12_1.05_sulfane--methylcyanate geometry: NCIA_HB300SPXx10:1.12_105 reference_value: -3.806 group: XH-N tags: "SH-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12 sulfane ... methylcyanate 1.10 curve: 1.12 curve_name: sulfane ... methylcyanate curve_x: 1.10 shortname: 1.12_1.10_sulfane--methylcyanate geometry: NCIA_HB300SPXx10:1.12_110 reference_value: -3.636 group: XH-N tags: "SH-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12 sulfane ... methylcyanate 1.25 curve: 1.12 curve_name: sulfane ... methylcyanate curve_x: 1.25 shortname: 1.12_1.25_sulfane--methylcyanate geometry: NCIA_HB300SPXx10:1.12_125 reference_value: -2.868 group: XH-N tags: "SH-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12 sulfane ... methylcyanate 1.50 curve: 1.12 curve_name: sulfane ... methylcyanate curve_x: 1.50 shortname: 1.12_1.50_sulfane--methylcyanate geometry: NCIA_HB300SPXx10:1.12_150 reference_value: -1.707 group: XH-N tags: "SH-N,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.12 sulfane ... methylcyanate 2.00 curve: 1.12 curve_name: sulfane ... methylcyanate curve_x: 2.00 shortname: 1.12_2.00_sulfane--methylcyanate geometry: NCIA_HB300SPXx10:1.12_200 reference_value: -0.614 group: XH-N tags: "SH-N,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13 sulfane ... pyridine 0.80 curve: 1.13 curve_name: sulfane ... pyridine curve_x: 0.80 shortname: 1.13_0.80_sulfane--pyridine geometry: NCIA_HB300SPXx10:1.13_080 reference_value: -0.917 group: XH-N tags: "SH-N,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13 sulfane ... pyridine 0.85 curve: 1.13 curve_name: sulfane ... pyridine curve_x: 0.85 shortname: 1.13_0.85_sulfane--pyridine geometry: NCIA_HB300SPXx10:1.13_085 reference_value: -2.650 group: XH-N tags: "SH-N,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13 sulfane ... pyridine 0.90 curve: 1.13 curve_name: sulfane ... pyridine curve_x: 0.90 shortname: 1.13_0.90_sulfane--pyridine geometry: NCIA_HB300SPXx10:1.13_090 reference_value: -3.689 group: XH-N tags: "SH-N,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13 sulfane ... pyridine 0.95 curve: 1.13 curve_name: sulfane ... pyridine curve_x: 0.95 shortname: 1.13_0.95_sulfane--pyridine geometry: NCIA_HB300SPXx10:1.13_095 reference_value: -4.240 group: XH-N tags: "SH-N,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13 sulfane ... pyridine 1.00 curve: 1.13 curve_name: sulfane ... pyridine curve_x: 1.00 shortname: 1.13_1.00_sulfane--pyridine geometry: NCIA_HB300SPXx10:1.13_100 reference_value: -4.458 group: XH-N tags: "SH-N,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13 sulfane ... pyridine 1.05 curve: 1.13 curve_name: sulfane ... pyridine curve_x: 1.05 shortname: 1.13_1.05_sulfane--pyridine geometry: NCIA_HB300SPXx10:1.13_105 reference_value: -4.452 group: XH-N tags: "SH-N,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13 sulfane ... pyridine 1.10 curve: 1.13 curve_name: sulfane ... pyridine curve_x: 1.10 shortname: 1.13_1.10_sulfane--pyridine geometry: NCIA_HB300SPXx10:1.13_110 reference_value: -4.304 group: XH-N tags: "SH-N,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13 sulfane ... pyridine 1.25 curve: 1.13 curve_name: sulfane ... pyridine curve_x: 1.25 shortname: 1.13_1.25_sulfane--pyridine geometry: NCIA_HB300SPXx10:1.13_125 reference_value: -3.489 group: XH-N tags: "SH-N,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13 sulfane ... pyridine 1.50 curve: 1.13 curve_name: sulfane ... pyridine curve_x: 1.50 shortname: 1.13_1.50_sulfane--pyridine geometry: NCIA_HB300SPXx10:1.13_150 reference_value: -2.134 group: XH-N tags: "SH-N,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.13 sulfane ... pyridine 2.00 curve: 1.13 curve_name: sulfane ... pyridine curve_x: 2.00 shortname: 1.13_2.00_sulfane--pyridine geometry: NCIA_HB300SPXx10:1.13_200 reference_value: -0.797 group: XH-N tags: "SH-N,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14 sulfane ... trimethylamine 0.80 curve: 1.14 curve_name: sulfane ... trimethylamine curve_x: 0.80 shortname: 1.14_0.80_sulfane--trimethylamine geometry: NCIA_HB300SPXx10:1.14_080 reference_value: -1.773 group: XH-N tags: "SH-N,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14 sulfane ... trimethylamine 0.85 curve: 1.14 curve_name: sulfane ... trimethylamine curve_x: 0.85 shortname: 1.14_0.85_sulfane--trimethylamine geometry: NCIA_HB300SPXx10:1.14_085 reference_value: -3.506 group: XH-N tags: "SH-N,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14 sulfane ... trimethylamine 0.90 curve: 1.14 curve_name: sulfane ... trimethylamine curve_x: 0.90 shortname: 1.14_0.90_sulfane--trimethylamine geometry: NCIA_HB300SPXx10:1.14_090 reference_value: -4.550 group: XH-N tags: "SH-N,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14 sulfane ... trimethylamine 0.95 curve: 1.14 curve_name: sulfane ... trimethylamine curve_x: 0.95 shortname: 1.14_0.95_sulfane--trimethylamine geometry: NCIA_HB300SPXx10:1.14_095 reference_value: -5.108 group: XH-N tags: "SH-N,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14 sulfane ... trimethylamine 1.00 curve: 1.14 curve_name: sulfane ... trimethylamine curve_x: 1.00 shortname: 1.14_1.00_sulfane--trimethylamine geometry: NCIA_HB300SPXx10:1.14_100 reference_value: -5.326 group: XH-N tags: "SH-N,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14 sulfane ... trimethylamine 1.05 curve: 1.14 curve_name: sulfane ... trimethylamine curve_x: 1.05 shortname: 1.14_1.05_sulfane--trimethylamine geometry: NCIA_HB300SPXx10:1.14_105 reference_value: -5.312 group: XH-N tags: "SH-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14 sulfane ... trimethylamine 1.10 curve: 1.14 curve_name: sulfane ... trimethylamine curve_x: 1.10 shortname: 1.14_1.10_sulfane--trimethylamine geometry: NCIA_HB300SPXx10:1.14_110 reference_value: -5.145 group: XH-N tags: "SH-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14 sulfane ... trimethylamine 1.25 curve: 1.14 curve_name: sulfane ... trimethylamine curve_x: 1.25 shortname: 1.14_1.25_sulfane--trimethylamine geometry: NCIA_HB300SPXx10:1.14_125 reference_value: -4.217 group: XH-N tags: "SH-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14 sulfane ... trimethylamine 1.50 curve: 1.14 curve_name: sulfane ... trimethylamine curve_x: 1.50 shortname: 1.14_1.50_sulfane--trimethylamine geometry: NCIA_HB300SPXx10:1.14_150 reference_value: -2.602 group: XH-N tags: "SH-N,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.14 sulfane ... trimethylamine 2.00 curve: 1.14 curve_name: sulfane ... trimethylamine curve_x: 2.00 shortname: 1.14_2.00_sulfane--trimethylamine geometry: NCIA_HB300SPXx10:1.14_200 reference_value: -0.922 group: XH-N tags: "SH-N,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15 hydrogenfluoride ... ammonia 0.80 curve: 1.15 curve_name: hydrogenfluoride ... ammonia curve_x: 0.80 shortname: 1.15_0.80_hydrogenfluoride--ammonia geometry: NCIA_HB300SPXx10:1.15_080 reference_value: -6.959 group: XH-N tags: "FH-N,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15 hydrogenfluoride ... ammonia 0.85 curve: 1.15 curve_name: hydrogenfluoride ... ammonia curve_x: 0.85 shortname: 1.15_0.85_hydrogenfluoride--ammonia geometry: NCIA_HB300SPXx10:1.15_085 reference_value: -10.388 group: XH-N tags: "FH-N,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15 hydrogenfluoride ... ammonia 0.90 curve: 1.15 curve_name: hydrogenfluoride ... ammonia curve_x: 0.90 shortname: 1.15_0.90_hydrogenfluoride--ammonia geometry: NCIA_HB300SPXx10:1.15_090 reference_value: -12.352 group: XH-N tags: "FH-N,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15 hydrogenfluoride ... ammonia 0.95 curve: 1.15 curve_name: hydrogenfluoride ... ammonia curve_x: 0.95 shortname: 1.15_0.95_hydrogenfluoride--ammonia geometry: NCIA_HB300SPXx10:1.15_095 reference_value: -13.311 group: XH-N tags: "FH-N,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15 hydrogenfluoride ... ammonia 1.00 curve: 1.15 curve_name: hydrogenfluoride ... ammonia curve_x: 1.00 shortname: 1.15_1.00_hydrogenfluoride--ammonia geometry: NCIA_HB300SPXx10:1.15_100 reference_value: -13.589 group: XH-N tags: "FH-N,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15 hydrogenfluoride ... ammonia 1.05 curve: 1.15 curve_name: hydrogenfluoride ... ammonia curve_x: 1.05 shortname: 1.15_1.05_hydrogenfluoride--ammonia geometry: NCIA_HB300SPXx10:1.15_105 reference_value: -13.414 group: XH-N tags: "FH-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15 hydrogenfluoride ... ammonia 1.10 curve: 1.15 curve_name: hydrogenfluoride ... ammonia curve_x: 1.10 shortname: 1.15_1.10_hydrogenfluoride--ammonia geometry: NCIA_HB300SPXx10:1.15_110 reference_value: -12.944 group: XH-N tags: "FH-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15 hydrogenfluoride ... ammonia 1.25 curve: 1.15 curve_name: hydrogenfluoride ... ammonia curve_x: 1.25 shortname: 1.15_1.25_hydrogenfluoride--ammonia geometry: NCIA_HB300SPXx10:1.15_125 reference_value: -10.758 group: XH-N tags: "FH-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15 hydrogenfluoride ... ammonia 1.50 curve: 1.15 curve_name: hydrogenfluoride ... ammonia curve_x: 1.50 shortname: 1.15_1.50_hydrogenfluoride--ammonia geometry: NCIA_HB300SPXx10:1.15_150 reference_value: -7.078 group: XH-N tags: "FH-N,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.15 hydrogenfluoride ... ammonia 2.00 curve: 1.15 curve_name: hydrogenfluoride ... ammonia curve_x: 2.00 shortname: 1.15_2.00_hydrogenfluoride--ammonia geometry: NCIA_HB300SPXx10:1.15_200 reference_value: -2.983 group: XH-N tags: "FH-N,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.16 hydrogenfluoride ... methylamine 0.80 curve: 1.16 curve_name: hydrogenfluoride ... methylamine curve_x: 0.80 shortname: 1.16_0.80_hydrogenfluoride--methylamine geometry: NCIA_HB300SPXx10:1.16_080 reference_value: -8.228 group: XH-N tags: "FH-N,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.16 hydrogenfluoride ... methylamine 0.85 curve: 1.16 curve_name: hydrogenfluoride ... methylamine curve_x: 0.85 shortname: 1.16_0.85_hydrogenfluoride--methylamine geometry: NCIA_HB300SPXx10:1.16_085 reference_value: -11.896 group: XH-N tags: "FH-N,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.16 hydrogenfluoride ... methylamine 0.90 curve: 1.16 curve_name: hydrogenfluoride ... methylamine curve_x: 0.90 shortname: 1.16_0.90_hydrogenfluoride--methylamine geometry: NCIA_HB300SPXx10:1.16_090 reference_value: -13.995 group: XH-N tags: "FH-N,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.16 hydrogenfluoride ... methylamine 0.95 curve: 1.16 curve_name: hydrogenfluoride ... methylamine curve_x: 0.95 shortname: 1.16_0.95_hydrogenfluoride--methylamine geometry: NCIA_HB300SPXx10:1.16_095 reference_value: -15.019 group: XH-N tags: "FH-N,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.16 hydrogenfluoride ... methylamine 1.00 curve: 1.16 curve_name: hydrogenfluoride ... methylamine curve_x: 1.00 shortname: 1.16_1.00_hydrogenfluoride--methylamine geometry: NCIA_HB300SPXx10:1.16_100 reference_value: -15.309 group: XH-N tags: "FH-N,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.16 hydrogenfluoride ... methylamine 1.05 curve: 1.16 curve_name: hydrogenfluoride ... methylamine curve_x: 1.05 shortname: 1.16_1.05_hydrogenfluoride--methylamine geometry: NCIA_HB300SPXx10:1.16_105 reference_value: -15.108 group: XH-N tags: "FH-N,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.16 hydrogenfluoride ... methylamine 1.10 curve: 1.16 curve_name: hydrogenfluoride ... methylamine curve_x: 1.10 shortname: 1.16_1.10_hydrogenfluoride--methylamine geometry: NCIA_HB300SPXx10:1.16_110 reference_value: -14.588 group: XH-N tags: "FH-N,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.16 hydrogenfluoride ... methylamine 1.25 curve: 1.16 curve_name: hydrogenfluoride ... methylamine curve_x: 1.25 shortname: 1.16_1.25_hydrogenfluoride--methylamine geometry: NCIA_HB300SPXx10:1.16_125 reference_value: -12.162 group: XH-N tags: "FH-N,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.16 hydrogenfluoride ... methylamine 1.50 curve: 1.16 curve_name: hydrogenfluoride ... methylamine curve_x: 1.50 shortname: 1.16_1.50_hydrogenfluoride--methylamine geometry: NCIA_HB300SPXx10:1.16_150 reference_value: -8.033 group: XH-N tags: "FH-N,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.16 hydrogenfluoride ... methylamine 2.00 curve: 1.16 curve_name: hydrogenfluoride ... methylamine curve_x: 2.00 shortname: 1.16_2.00_hydrogenfluoride--methylamine geometry: NCIA_HB300SPXx10:1.16_200 reference_value: -3.357 group: XH-N tags: "FH-N,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.17 hydrogenfluoride ... methylazide 0.80 curve: 1.17 curve_name: hydrogenfluoride ... methylazide curve_x: 0.80 shortname: 1.17_0.80_hydrogenfluoride--methylazide geometry: NCIA_HB300SPXx10:1.17_080 reference_value: -2.529 group: XH-N tags: "FH-N,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.17 hydrogenfluoride ... methylazide 0.85 curve: 1.17 curve_name: hydrogenfluoride ... methylazide curve_x: 0.85 shortname: 1.17_0.85_hydrogenfluoride--methylazide geometry: NCIA_HB300SPXx10:1.17_085 reference_value: -5.448 group: XH-N tags: "FH-N,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.17 hydrogenfluoride ... methylazide 0.90 curve: 1.17 curve_name: hydrogenfluoride ... methylazide curve_x: 0.90 shortname: 1.17_0.90_hydrogenfluoride--methylazide geometry: NCIA_HB300SPXx10:1.17_090 reference_value: -7.132 group: XH-N tags: "FH-N,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.17 hydrogenfluoride ... methylazide 0.95 curve: 1.17 curve_name: hydrogenfluoride ... methylazide curve_x: 0.95 shortname: 1.17_0.95_hydrogenfluoride--methylazide geometry: NCIA_HB300SPXx10:1.17_095 reference_value: -7.981 group: XH-N tags: "FH-N,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.17 hydrogenfluoride ... methylazide 1.00 curve: 1.17 curve_name: hydrogenfluoride ... methylazide curve_x: 1.00 shortname: 1.17_1.00_hydrogenfluoride--methylazide geometry: NCIA_HB300SPXx10:1.17_100 reference_value: -8.272 group: XH-N tags: "FH-N,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.17 hydrogenfluoride ... methylazide 1.05 curve: 1.17 curve_name: hydrogenfluoride ... methylazide curve_x: 1.05 shortname: 1.17_1.05_hydrogenfluoride--methylazide geometry: NCIA_HB300SPXx10:1.17_105 reference_value: -8.198 group: XH-N tags: "FH-N,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.17 hydrogenfluoride ... methylazide 1.10 curve: 1.17 curve_name: hydrogenfluoride ... methylazide curve_x: 1.10 shortname: 1.17_1.10_hydrogenfluoride--methylazide geometry: NCIA_HB300SPXx10:1.17_110 reference_value: -7.895 group: XH-N tags: "FH-N,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.17 hydrogenfluoride ... methylazide 1.25 curve: 1.17 curve_name: hydrogenfluoride ... methylazide curve_x: 1.25 shortname: 1.17_1.25_hydrogenfluoride--methylazide geometry: NCIA_HB300SPXx10:1.17_125 reference_value: -6.408 group: XH-N tags: "FH-N,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.17 hydrogenfluoride ... methylazide 1.50 curve: 1.17 curve_name: hydrogenfluoride ... methylazide curve_x: 1.50 shortname: 1.17_1.50_hydrogenfluoride--methylazide geometry: NCIA_HB300SPXx10:1.17_150 reference_value: -3.987 group: XH-N tags: "FH-N,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.17 hydrogenfluoride ... methylazide 2.00 curve: 1.17 curve_name: hydrogenfluoride ... methylazide curve_x: 2.00 shortname: 1.17_2.00_hydrogenfluoride--methylazide geometry: NCIA_HB300SPXx10:1.17_200 reference_value: -1.533 group: XH-N tags: "FH-N,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.18 hydrogenfluoride ... methylcyanate 0.80 curve: 1.18 curve_name: hydrogenfluoride ... methylcyanate curve_x: 0.80 shortname: 1.18_0.80_hydrogenfluoride--methylcyanate geometry: NCIA_HB300SPXx10:1.18_080 reference_value: -3.883 group: XH-N tags: "FH-N,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.18 hydrogenfluoride ... methylcyanate 0.85 curve: 1.18 curve_name: hydrogenfluoride ... methylcyanate curve_x: 0.85 shortname: 1.18_0.85_hydrogenfluoride--methylcyanate geometry: NCIA_HB300SPXx10:1.18_085 reference_value: -6.826 group: XH-N tags: "FH-N,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.18 hydrogenfluoride ... methylcyanate 0.90 curve: 1.18 curve_name: hydrogenfluoride ... methylcyanate curve_x: 0.90 shortname: 1.18_0.90_hydrogenfluoride--methylcyanate geometry: NCIA_HB300SPXx10:1.18_090 reference_value: -8.527 group: XH-N tags: "FH-N,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.18 hydrogenfluoride ... methylcyanate 0.95 curve: 1.18 curve_name: hydrogenfluoride ... methylcyanate curve_x: 0.95 shortname: 1.18_0.95_hydrogenfluoride--methylcyanate geometry: NCIA_HB300SPXx10:1.18_095 reference_value: -9.386 group: XH-N tags: "FH-N,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.18 hydrogenfluoride ... methylcyanate 1.00 curve: 1.18 curve_name: hydrogenfluoride ... methylcyanate curve_x: 1.00 shortname: 1.18_1.00_hydrogenfluoride--methylcyanate geometry: NCIA_HB300SPXx10:1.18_100 reference_value: -9.680 group: XH-N tags: "FH-N,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.18 hydrogenfluoride ... methylcyanate 1.05 curve: 1.18 curve_name: hydrogenfluoride ... methylcyanate curve_x: 1.05 shortname: 1.18_1.05_hydrogenfluoride--methylcyanate geometry: NCIA_HB300SPXx10:1.18_105 reference_value: -9.607 group: XH-N tags: "FH-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.18 hydrogenfluoride ... methylcyanate 1.10 curve: 1.18 curve_name: hydrogenfluoride ... methylcyanate curve_x: 1.10 shortname: 1.18_1.10_hydrogenfluoride--methylcyanate geometry: NCIA_HB300SPXx10:1.18_110 reference_value: -9.299 group: XH-N tags: "FH-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.18 hydrogenfluoride ... methylcyanate 1.25 curve: 1.18 curve_name: hydrogenfluoride ... methylcyanate curve_x: 1.25 shortname: 1.18_1.25_hydrogenfluoride--methylcyanate geometry: NCIA_HB300SPXx10:1.18_125 reference_value: -7.778 group: XH-N tags: "FH-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.18 hydrogenfluoride ... methylcyanate 1.50 curve: 1.18 curve_name: hydrogenfluoride ... methylcyanate curve_x: 1.50 shortname: 1.18_1.50_hydrogenfluoride--methylcyanate geometry: NCIA_HB300SPXx10:1.18_150 reference_value: -5.250 group: XH-N tags: "FH-N,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.18 hydrogenfluoride ... methylcyanate 2.00 curve: 1.18 curve_name: hydrogenfluoride ... methylcyanate curve_x: 2.00 shortname: 1.18_2.00_hydrogenfluoride--methylcyanate geometry: NCIA_HB300SPXx10:1.18_200 reference_value: -2.488 group: XH-N tags: "FH-N,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.19 hydrogenfluoride ... N-methylacetamide 0.80 curve: 1.19 curve_name: hydrogenfluoride ... N-methylacetamide curve_x: 0.80 shortname: 1.19_0.80_hydrogenfluoride--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.19_080 reference_value: -2.543 group: XH-N tags: "FH-N,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.19 hydrogenfluoride ... N-methylacetamide 0.85 curve: 1.19 curve_name: hydrogenfluoride ... N-methylacetamide curve_x: 0.85 shortname: 1.19_0.85_hydrogenfluoride--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.19_085 reference_value: -5.375 group: XH-N tags: "FH-N,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.19 hydrogenfluoride ... N-methylacetamide 0.90 curve: 1.19 curve_name: hydrogenfluoride ... N-methylacetamide curve_x: 0.90 shortname: 1.19_0.90_hydrogenfluoride--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.19_090 reference_value: -6.990 group: XH-N tags: "FH-N,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.19 hydrogenfluoride ... N-methylacetamide 0.95 curve: 1.19 curve_name: hydrogenfluoride ... N-methylacetamide curve_x: 0.95 shortname: 1.19_0.95_hydrogenfluoride--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.19_095 reference_value: -7.782 group: XH-N tags: "FH-N,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.19 hydrogenfluoride ... N-methylacetamide 1.00 curve: 1.19 curve_name: hydrogenfluoride ... N-methylacetamide curve_x: 1.00 shortname: 1.19_1.00_hydrogenfluoride--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.19_100 reference_value: -8.021 group: XH-N tags: "FH-N,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.19 hydrogenfluoride ... N-methylacetamide 1.05 curve: 1.19 curve_name: hydrogenfluoride ... N-methylacetamide curve_x: 1.05 shortname: 1.19_1.05_hydrogenfluoride--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.19_105 reference_value: -7.902 group: XH-N tags: "FH-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.19 hydrogenfluoride ... N-methylacetamide 1.10 curve: 1.19 curve_name: hydrogenfluoride ... N-methylacetamide curve_x: 1.10 shortname: 1.19_1.10_hydrogenfluoride--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.19_110 reference_value: -7.558 group: XH-N tags: "FH-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.19 hydrogenfluoride ... N-methylacetamide 1.25 curve: 1.19 curve_name: hydrogenfluoride ... N-methylacetamide curve_x: 1.25 shortname: 1.19_1.25_hydrogenfluoride--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.19_125 reference_value: -5.973 group: XH-N tags: "FH-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.19 hydrogenfluoride ... N-methylacetamide 1.50 curve: 1.19 curve_name: hydrogenfluoride ... N-methylacetamide curve_x: 1.50 shortname: 1.19_1.50_hydrogenfluoride--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.19_150 reference_value: -3.464 group: XH-N tags: "FH-N,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.19 hydrogenfluoride ... N-methylacetamide 2.00 curve: 1.19 curve_name: hydrogenfluoride ... N-methylacetamide curve_x: 2.00 shortname: 1.19_2.00_hydrogenfluoride--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.19_200 reference_value: -1.052 group: XH-N tags: "FH-N,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.20 hydrogenfluoride ... pyridine 0.80 curve: 1.20 curve_name: hydrogenfluoride ... pyridine curve_x: 0.80 shortname: 1.20_0.80_hydrogenfluoride--pyridine geometry: NCIA_HB300SPXx10:1.20_080 reference_value: -7.060 group: XH-N tags: "FH-N,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.20 hydrogenfluoride ... pyridine 0.85 curve: 1.20 curve_name: hydrogenfluoride ... pyridine curve_x: 0.85 shortname: 1.20_0.85_hydrogenfluoride--pyridine geometry: NCIA_HB300SPXx10:1.20_085 reference_value: -10.761 group: XH-N tags: "FH-N,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.20 hydrogenfluoride ... pyridine 0.90 curve: 1.20 curve_name: hydrogenfluoride ... pyridine curve_x: 0.90 shortname: 1.20_0.90_hydrogenfluoride--pyridine geometry: NCIA_HB300SPXx10:1.20_090 reference_value: -12.902 group: XH-N tags: "FH-N,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.20 hydrogenfluoride ... pyridine 0.95 curve: 1.20 curve_name: hydrogenfluoride ... pyridine curve_x: 0.95 shortname: 1.20_0.95_hydrogenfluoride--pyridine geometry: NCIA_HB300SPXx10:1.20_095 reference_value: -13.972 group: XH-N tags: "FH-N,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.20 hydrogenfluoride ... pyridine 1.00 curve: 1.20 curve_name: hydrogenfluoride ... pyridine curve_x: 1.00 shortname: 1.20_1.00_hydrogenfluoride--pyridine geometry: NCIA_HB300SPXx10:1.20_100 reference_value: -14.314 group: XH-N tags: "FH-N,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.20 hydrogenfluoride ... pyridine 1.05 curve: 1.20 curve_name: hydrogenfluoride ... pyridine curve_x: 1.05 shortname: 1.20_1.05_hydrogenfluoride--pyridine geometry: NCIA_HB300SPXx10:1.20_105 reference_value: -14.168 group: XH-N tags: "FH-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.20 hydrogenfluoride ... pyridine 1.10 curve: 1.20 curve_name: hydrogenfluoride ... pyridine curve_x: 1.10 shortname: 1.20_1.10_hydrogenfluoride--pyridine geometry: NCIA_HB300SPXx10:1.20_110 reference_value: -13.705 group: XH-N tags: "FH-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.20 hydrogenfluoride ... pyridine 1.25 curve: 1.20 curve_name: hydrogenfluoride ... pyridine curve_x: 1.25 shortname: 1.20_1.25_hydrogenfluoride--pyridine geometry: NCIA_HB300SPXx10:1.20_125 reference_value: -11.453 group: XH-N tags: "FH-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.20 hydrogenfluoride ... pyridine 1.50 curve: 1.20 curve_name: hydrogenfluoride ... pyridine curve_x: 1.50 shortname: 1.20_1.50_hydrogenfluoride--pyridine geometry: NCIA_HB300SPXx10:1.20_150 reference_value: -7.580 group: XH-N tags: "FH-N,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.20 hydrogenfluoride ... pyridine 2.00 curve: 1.20 curve_name: hydrogenfluoride ... pyridine curve_x: 2.00 shortname: 1.20_2.00_hydrogenfluoride--pyridine geometry: NCIA_HB300SPXx10:1.20_200 reference_value: -3.219 group: XH-N tags: "FH-N,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.21 hydrogenfluoride ... trimethylamine 0.80 curve: 1.21 curve_name: hydrogenfluoride ... trimethylamine curve_x: 0.80 shortname: 1.21_0.80_hydrogenfluoride--trimethylamine geometry: NCIA_HB300SPXx10:1.21_080 reference_value: -9.588 group: XH-N tags: "FH-N,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.21 hydrogenfluoride ... trimethylamine 0.85 curve: 1.21 curve_name: hydrogenfluoride ... trimethylamine curve_x: 0.85 shortname: 1.21_0.85_hydrogenfluoride--trimethylamine geometry: NCIA_HB300SPXx10:1.21_085 reference_value: -13.469 group: XH-N tags: "FH-N,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.21 hydrogenfluoride ... trimethylamine 0.90 curve: 1.21 curve_name: hydrogenfluoride ... trimethylamine curve_x: 0.90 shortname: 1.21_0.90_hydrogenfluoride--trimethylamine geometry: NCIA_HB300SPXx10:1.21_090 reference_value: -15.672 group: XH-N tags: "FH-N,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.21 hydrogenfluoride ... trimethylamine 0.95 curve: 1.21 curve_name: hydrogenfluoride ... trimethylamine curve_x: 0.95 shortname: 1.21_0.95_hydrogenfluoride--trimethylamine geometry: NCIA_HB300SPXx10:1.21_095 reference_value: -16.726 group: XH-N tags: "FH-N,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.21 hydrogenfluoride ... trimethylamine 1.00 curve: 1.21 curve_name: hydrogenfluoride ... trimethylamine curve_x: 1.00 shortname: 1.21_1.00_hydrogenfluoride--trimethylamine geometry: NCIA_HB300SPXx10:1.21_100 reference_value: -16.997 group: XH-N tags: "FH-N,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.21 hydrogenfluoride ... trimethylamine 1.05 curve: 1.21 curve_name: hydrogenfluoride ... trimethylamine curve_x: 1.05 shortname: 1.21_1.05_hydrogenfluoride--trimethylamine geometry: NCIA_HB300SPXx10:1.21_105 reference_value: -16.744 group: XH-N tags: "FH-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.21 hydrogenfluoride ... trimethylamine 1.10 curve: 1.21 curve_name: hydrogenfluoride ... trimethylamine curve_x: 1.10 shortname: 1.21_1.10_hydrogenfluoride--trimethylamine geometry: NCIA_HB300SPXx10:1.21_110 reference_value: -16.148 group: XH-N tags: "FH-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.21 hydrogenfluoride ... trimethylamine 1.25 curve: 1.21 curve_name: hydrogenfluoride ... trimethylamine curve_x: 1.25 shortname: 1.21_1.25_hydrogenfluoride--trimethylamine geometry: NCIA_HB300SPXx10:1.21_125 reference_value: -13.429 group: XH-N tags: "FH-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.21 hydrogenfluoride ... trimethylamine 1.50 curve: 1.21 curve_name: hydrogenfluoride ... trimethylamine curve_x: 1.50 shortname: 1.21_1.50_hydrogenfluoride--trimethylamine geometry: NCIA_HB300SPXx10:1.21_150 reference_value: -8.803 group: XH-N tags: "FH-N,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.21 hydrogenfluoride ... trimethylamine 2.00 curve: 1.21 curve_name: hydrogenfluoride ... trimethylamine curve_x: 2.00 shortname: 1.21_2.00_hydrogenfluoride--trimethylamine geometry: NCIA_HB300SPXx10:1.21_200 reference_value: -3.544 group: XH-N tags: "FH-N,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.22 hydrogenchloride ... ammonia 0.80 curve: 1.22 curve_name: hydrogenchloride ... ammonia curve_x: 0.80 shortname: 1.22_0.80_hydrogenchloride--ammonia geometry: NCIA_HB300SPXx10:1.22_080 reference_value: -4.975 group: XH-N tags: "ClH-N,scaling0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.22 hydrogenchloride ... ammonia 0.85 curve: 1.22 curve_name: hydrogenchloride ... ammonia curve_x: 0.85 shortname: 1.22_0.85_hydrogenchloride--ammonia geometry: NCIA_HB300SPXx10:1.22_085 reference_value: -7.319 group: XH-N tags: "ClH-N,scaling0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.22 hydrogenchloride ... ammonia 0.90 curve: 1.22 curve_name: hydrogenchloride ... ammonia curve_x: 0.90 shortname: 1.22_0.90_hydrogenchloride--ammonia geometry: NCIA_HB300SPXx10:1.22_090 reference_value: -8.705 group: XH-N tags: "ClH-N,scaling0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.22 hydrogenchloride ... ammonia 0.95 curve: 1.22 curve_name: hydrogenchloride ... ammonia curve_x: 0.95 shortname: 1.22_0.95_hydrogenchloride--ammonia geometry: NCIA_HB300SPXx10:1.22_095 reference_value: -9.424 group: XH-N tags: "ClH-N,scaling0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.22 hydrogenchloride ... ammonia 1.00 curve: 1.22 curve_name: hydrogenchloride ... ammonia curve_x: 1.00 shortname: 1.22_1.00_hydrogenchloride--ammonia geometry: NCIA_HB300SPXx10:1.22_100 reference_value: -9.680 group: XH-N tags: "ClH-N,scaling1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.22 hydrogenchloride ... ammonia 1.05 curve: 1.22 curve_name: hydrogenchloride ... ammonia curve_x: 1.05 shortname: 1.22_1.05_hydrogenchloride--ammonia geometry: NCIA_HB300SPXx10:1.22_105 reference_value: -9.617 group: XH-N tags: "ClH-N,scaling1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.22 hydrogenchloride ... ammonia 1.10 curve: 1.22 curve_name: hydrogenchloride ... ammonia curve_x: 1.10 shortname: 1.22_1.10_hydrogenchloride--ammonia geometry: NCIA_HB300SPXx10:1.22_110 reference_value: -9.339 group: XH-N tags: "ClH-N,scaling1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.22 hydrogenchloride ... ammonia 1.25 curve: 1.22 curve_name: hydrogenchloride ... ammonia curve_x: 1.25 shortname: 1.22_1.25_hydrogenchloride--ammonia geometry: NCIA_HB300SPXx10:1.22_125 reference_value: -7.888 group: XH-N tags: "ClH-N,scaling1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.22 hydrogenchloride ... ammonia 1.50 curve: 1.22 curve_name: hydrogenchloride ... ammonia curve_x: 1.50 shortname: 1.22_1.50_hydrogenchloride--ammonia geometry: NCIA_HB300SPXx10:1.22_150 reference_value: -5.261 group: XH-N tags: "ClH-N,scaling1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.22 hydrogenchloride ... ammonia 2.00 curve: 1.22 curve_name: hydrogenchloride ... ammonia curve_x: 2.00 shortname: 1.22_2.00_hydrogenchloride--ammonia geometry: NCIA_HB300SPXx10:1.22_200 reference_value: -2.190 group: XH-N tags: "ClH-N,scaling2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.23 hydrogenchloride ... methylamine 0.80 curve: 1.23 curve_name: hydrogenchloride ... methylamine curve_x: 0.80 shortname: 1.23_0.80_hydrogenchloride--methylamine geometry: NCIA_HB300SPXx10:1.23_080 reference_value: -8.760 group: XH-N tags: "ClH-N,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.23 hydrogenchloride ... methylamine 0.85 curve: 1.23 curve_name: hydrogenchloride ... methylamine curve_x: 0.85 shortname: 1.23_0.85_hydrogenchloride--methylamine geometry: NCIA_HB300SPXx10:1.23_085 reference_value: -11.548 group: XH-N tags: "ClH-N,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.23 hydrogenchloride ... methylamine 0.90 curve: 1.23 curve_name: hydrogenchloride ... methylamine curve_x: 0.90 shortname: 1.23_0.90_hydrogenchloride--methylamine geometry: NCIA_HB300SPXx10:1.23_090 reference_value: -13.108 group: XH-N tags: "ClH-N,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.23 hydrogenchloride ... methylamine 0.95 curve: 1.23 curve_name: hydrogenchloride ... methylamine curve_x: 0.95 shortname: 1.23_0.95_hydrogenchloride--methylamine geometry: NCIA_HB300SPXx10:1.23_095 reference_value: -13.847 group: XH-N tags: "ClH-N,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.23 hydrogenchloride ... methylamine 1.00 curve: 1.23 curve_name: hydrogenchloride ... methylamine curve_x: 1.00 shortname: 1.23_1.00_hydrogenchloride--methylamine geometry: NCIA_HB300SPXx10:1.23_100 reference_value: -14.030 group: XH-N tags: "ClH-N,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.23 hydrogenchloride ... methylamine 1.05 curve: 1.23 curve_name: hydrogenchloride ... methylamine curve_x: 1.05 shortname: 1.23_1.05_hydrogenchloride--methylamine geometry: NCIA_HB300SPXx10:1.23_105 reference_value: -13.839 group: XH-N tags: "ClH-N,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.23 hydrogenchloride ... methylamine 1.10 curve: 1.23 curve_name: hydrogenchloride ... methylamine curve_x: 1.10 shortname: 1.23_1.10_hydrogenchloride--methylamine geometry: NCIA_HB300SPXx10:1.23_110 reference_value: -13.396 group: XH-N tags: "ClH-N,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.23 hydrogenchloride ... methylamine 1.25 curve: 1.23 curve_name: hydrogenchloride ... methylamine curve_x: 1.25 shortname: 1.23_1.25_hydrogenchloride--methylamine geometry: NCIA_HB300SPXx10:1.23_125 reference_value: -11.354 group: XH-N tags: "ClH-N,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.23 hydrogenchloride ... methylamine 1.50 curve: 1.23 curve_name: hydrogenchloride ... methylamine curve_x: 1.50 shortname: 1.23_1.50_hydrogenchloride--methylamine geometry: NCIA_HB300SPXx10:1.23_150 reference_value: -7.730 group: XH-N tags: "ClH-N,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.23 hydrogenchloride ... methylamine 2.00 curve: 1.23 curve_name: hydrogenchloride ... methylamine curve_x: 2.00 shortname: 1.23_2.00_hydrogenchloride--methylamine geometry: NCIA_HB300SPXx10:1.23_200 reference_value: -3.294 group: XH-N tags: "ClH-N,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.24 hydrogenchloride ... methylazide 0.80 curve: 1.24 curve_name: hydrogenchloride ... methylazide curve_x: 0.80 shortname: 1.24_0.80_hydrogenchloride--methylazide geometry: NCIA_HB300SPXx10:1.24_080 reference_value: -1.485 group: XH-N tags: "ClH-N,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.24 hydrogenchloride ... methylazide 0.85 curve: 1.24 curve_name: hydrogenchloride ... methylazide curve_x: 0.85 shortname: 1.24_0.85_hydrogenchloride--methylazide geometry: NCIA_HB300SPXx10:1.24_085 reference_value: -3.461 group: XH-N tags: "ClH-N,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.24 hydrogenchloride ... methylazide 0.90 curve: 1.24 curve_name: hydrogenchloride ... methylazide curve_x: 0.90 shortname: 1.24_0.90_hydrogenchloride--methylazide geometry: NCIA_HB300SPXx10:1.24_090 reference_value: -4.646 group: XH-N tags: "ClH-N,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.24 hydrogenchloride ... methylazide 0.95 curve: 1.24 curve_name: hydrogenchloride ... methylazide curve_x: 0.95 shortname: 1.24_0.95_hydrogenchloride--methylazide geometry: NCIA_HB300SPXx10:1.24_095 reference_value: -5.278 group: XH-N tags: "ClH-N,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.24 hydrogenchloride ... methylazide 1.00 curve: 1.24 curve_name: hydrogenchloride ... methylazide curve_x: 1.00 shortname: 1.24_1.00_hydrogenchloride--methylazide geometry: NCIA_HB300SPXx10:1.24_100 reference_value: -5.530 group: XH-N tags: "ClH-N,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.24 hydrogenchloride ... methylazide 1.05 curve: 1.24 curve_name: hydrogenchloride ... methylazide curve_x: 1.05 shortname: 1.24_1.05_hydrogenchloride--methylazide geometry: NCIA_HB300SPXx10:1.24_105 reference_value: -5.526 group: XH-N tags: "ClH-N,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.24 hydrogenchloride ... methylazide 1.10 curve: 1.24 curve_name: hydrogenchloride ... methylazide curve_x: 1.10 shortname: 1.24_1.10_hydrogenchloride--methylazide geometry: NCIA_HB300SPXx10:1.24_110 reference_value: -5.353 group: XH-N tags: "ClH-N,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.24 hydrogenchloride ... methylazide 1.25 curve: 1.24 curve_name: hydrogenchloride ... methylazide curve_x: 1.25 shortname: 1.24_1.25_hydrogenchloride--methylazide geometry: NCIA_HB300SPXx10:1.24_125 reference_value: -4.384 group: XH-N tags: "ClH-N,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.24 hydrogenchloride ... methylazide 1.50 curve: 1.24 curve_name: hydrogenchloride ... methylazide curve_x: 1.50 shortname: 1.24_1.50_hydrogenchloride--methylazide geometry: NCIA_HB300SPXx10:1.24_150 reference_value: -2.716 group: XH-N tags: "ClH-N,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.24 hydrogenchloride ... methylazide 2.00 curve: 1.24 curve_name: hydrogenchloride ... methylazide curve_x: 2.00 shortname: 1.24_2.00_hydrogenchloride--methylazide geometry: NCIA_HB300SPXx10:1.24_200 reference_value: -1.008 group: XH-N tags: "ClH-N,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.25 hydrogenchloride ... methylcyanate 0.80 curve: 1.25 curve_name: hydrogenchloride ... methylcyanate curve_x: 0.80 shortname: 1.25_0.80_hydrogenchloride--methylcyanate geometry: NCIA_HB300SPXx10:1.25_080 reference_value: -2.222 group: XH-N tags: "ClH-N,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.25 hydrogenchloride ... methylcyanate 0.85 curve: 1.25 curve_name: hydrogenchloride ... methylcyanate curve_x: 0.85 shortname: 1.25_0.85_hydrogenchloride--methylcyanate geometry: NCIA_HB300SPXx10:1.25_085 reference_value: -4.200 group: XH-N tags: "ClH-N,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.25 hydrogenchloride ... methylcyanate 0.90 curve: 1.25 curve_name: hydrogenchloride ... methylcyanate curve_x: 0.90 shortname: 1.25_0.90_hydrogenchloride--methylcyanate geometry: NCIA_HB300SPXx10:1.25_090 reference_value: -5.374 group: XH-N tags: "ClH-N,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.25 hydrogenchloride ... methylcyanate 0.95 curve: 1.25 curve_name: hydrogenchloride ... methylcyanate curve_x: 0.95 shortname: 1.25_0.95_hydrogenchloride--methylcyanate geometry: NCIA_HB300SPXx10:1.25_095 reference_value: -5.987 group: XH-N tags: "ClH-N,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.25 hydrogenchloride ... methylcyanate 1.00 curve: 1.25 curve_name: hydrogenchloride ... methylcyanate curve_x: 1.00 shortname: 1.25_1.00_hydrogenchloride--methylcyanate geometry: NCIA_HB300SPXx10:1.25_100 reference_value: -6.217 group: XH-N tags: "ClH-N,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.25 hydrogenchloride ... methylcyanate 1.05 curve: 1.25 curve_name: hydrogenchloride ... methylcyanate curve_x: 1.05 shortname: 1.25_1.05_hydrogenchloride--methylcyanate geometry: NCIA_HB300SPXx10:1.25_105 reference_value: -6.191 group: XH-N tags: "ClH-N,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.25 hydrogenchloride ... methylcyanate 1.10 curve: 1.25 curve_name: hydrogenchloride ... methylcyanate curve_x: 1.10 shortname: 1.25_1.10_hydrogenchloride--methylcyanate geometry: NCIA_HB300SPXx10:1.25_110 reference_value: -6.000 group: XH-N tags: "ClH-N,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.25 hydrogenchloride ... methylcyanate 1.25 curve: 1.25 curve_name: hydrogenchloride ... methylcyanate curve_x: 1.25 shortname: 1.25_1.25_hydrogenchloride--methylcyanate geometry: NCIA_HB300SPXx10:1.25_125 reference_value: -4.997 group: XH-N tags: "ClH-N,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.25 hydrogenchloride ... methylcyanate 1.50 curve: 1.25 curve_name: hydrogenchloride ... methylcyanate curve_x: 1.50 shortname: 1.25_1.50_hydrogenchloride--methylcyanate geometry: NCIA_HB300SPXx10:1.25_150 reference_value: -3.306 group: XH-N tags: "ClH-N,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.25 hydrogenchloride ... methylcyanate 2.00 curve: 1.25 curve_name: hydrogenchloride ... methylcyanate curve_x: 2.00 shortname: 1.25_2.00_hydrogenchloride--methylcyanate geometry: NCIA_HB300SPXx10:1.25_200 reference_value: -1.496 group: XH-N tags: "ClH-N,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.26 hydrogenchloride ... N-methylacetamide 0.80 curve: 1.26 curve_name: hydrogenchloride ... N-methylacetamide curve_x: 0.80 shortname: 1.26_0.80_hydrogenchloride--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.26_080 reference_value: -1.146 group: XH-N tags: "ClH-N,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.26 hydrogenchloride ... N-methylacetamide 0.85 curve: 1.26 curve_name: hydrogenchloride ... N-methylacetamide curve_x: 0.85 shortname: 1.26_0.85_hydrogenchloride--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.26_085 reference_value: -3.049 group: XH-N tags: "ClH-N,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.26 hydrogenchloride ... N-methylacetamide 0.90 curve: 1.26 curve_name: hydrogenchloride ... N-methylacetamide curve_x: 0.90 shortname: 1.26_0.90_hydrogenchloride--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.26_090 reference_value: -4.173 group: XH-N tags: "ClH-N,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.26 hydrogenchloride ... N-methylacetamide 0.95 curve: 1.26 curve_name: hydrogenchloride ... N-methylacetamide curve_x: 0.95 shortname: 1.26_0.95_hydrogenchloride--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.26_095 reference_value: -4.756 group: XH-N tags: "ClH-N,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.26 hydrogenchloride ... N-methylacetamide 1.00 curve: 1.26 curve_name: hydrogenchloride ... N-methylacetamide curve_x: 1.00 shortname: 1.26_1.00_hydrogenchloride--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.26_100 reference_value: -4.967 group: XH-N tags: "ClH-N,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.26 hydrogenchloride ... N-methylacetamide 1.05 curve: 1.26 curve_name: hydrogenchloride ... N-methylacetamide curve_x: 1.05 shortname: 1.26_1.05_hydrogenchloride--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.26_105 reference_value: -4.933 group: XH-N tags: "ClH-N,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.26 hydrogenchloride ... N-methylacetamide 1.10 curve: 1.26 curve_name: hydrogenchloride ... N-methylacetamide curve_x: 1.10 shortname: 1.26_1.10_hydrogenchloride--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.26_110 reference_value: -4.741 group: XH-N tags: "ClH-N,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.26 hydrogenchloride ... N-methylacetamide 1.25 curve: 1.26 curve_name: hydrogenchloride ... N-methylacetamide curve_x: 1.25 shortname: 1.26_1.25_hydrogenchloride--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.26_125 reference_value: -3.758 group: XH-N tags: "ClH-N,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.26 hydrogenchloride ... N-methylacetamide 1.50 curve: 1.26 curve_name: hydrogenchloride ... N-methylacetamide curve_x: 1.50 shortname: 1.26_1.50_hydrogenchloride--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.26_150 reference_value: -2.157 group: XH-N tags: "ClH-N,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.26 hydrogenchloride ... N-methylacetamide 2.00 curve: 1.26 curve_name: hydrogenchloride ... N-methylacetamide curve_x: 2.00 shortname: 1.26_2.00_hydrogenchloride--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.26_200 reference_value: -0.644 group: XH-N tags: "ClH-N,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.27 hydrogenchloride ... pyridine 0.80 curve: 1.27 curve_name: hydrogenchloride ... pyridine curve_x: 0.80 shortname: 1.27_0.80_hydrogenchloride--pyridine geometry: NCIA_HB300SPXx10:1.27_080 reference_value: -6.695 group: XH-N tags: "ClH-N,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.27 hydrogenchloride ... pyridine 0.85 curve: 1.27 curve_name: hydrogenchloride ... pyridine curve_x: 0.85 shortname: 1.27_0.85_hydrogenchloride--pyridine geometry: NCIA_HB300SPXx10:1.27_085 reference_value: -9.362 group: XH-N tags: "ClH-N,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.27 hydrogenchloride ... pyridine 0.90 curve: 1.27 curve_name: hydrogenchloride ... pyridine curve_x: 0.90 shortname: 1.27_0.90_hydrogenchloride--pyridine geometry: NCIA_HB300SPXx10:1.27_090 reference_value: -10.913 group: XH-N tags: "ClH-N,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.27 hydrogenchloride ... pyridine 0.95 curve: 1.27 curve_name: hydrogenchloride ... pyridine curve_x: 0.95 shortname: 1.27_0.95_hydrogenchloride--pyridine geometry: NCIA_HB300SPXx10:1.27_095 reference_value: -11.705 group: XH-N tags: "ClH-N,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.27 hydrogenchloride ... pyridine 1.00 curve: 1.27 curve_name: hydrogenchloride ... pyridine curve_x: 1.00 shortname: 1.27_1.00_hydrogenchloride--pyridine geometry: NCIA_HB300SPXx10:1.27_100 reference_value: -11.973 group: XH-N tags: "ClH-N,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.27 hydrogenchloride ... pyridine 1.05 curve: 1.27 curve_name: hydrogenchloride ... pyridine curve_x: 1.05 shortname: 1.27_1.05_hydrogenchloride--pyridine geometry: NCIA_HB300SPXx10:1.27_105 reference_value: -11.882 group: XH-N tags: "ClH-N,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.27 hydrogenchloride ... pyridine 1.10 curve: 1.27 curve_name: hydrogenchloride ... pyridine curve_x: 1.10 shortname: 1.27_1.10_hydrogenchloride--pyridine geometry: NCIA_HB300SPXx10:1.27_110 reference_value: -11.550 group: XH-N tags: "ClH-N,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.27 hydrogenchloride ... pyridine 1.25 curve: 1.27 curve_name: hydrogenchloride ... pyridine curve_x: 1.25 shortname: 1.27_1.25_hydrogenchloride--pyridine geometry: NCIA_HB300SPXx10:1.27_125 reference_value: -9.841 group: XH-N tags: "ClH-N,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.27 hydrogenchloride ... pyridine 1.50 curve: 1.27 curve_name: hydrogenchloride ... pyridine curve_x: 1.50 shortname: 1.27_1.50_hydrogenchloride--pyridine geometry: NCIA_HB300SPXx10:1.27_150 reference_value: -6.695 group: XH-N tags: "ClH-N,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.27 hydrogenchloride ... pyridine 2.00 curve: 1.27 curve_name: hydrogenchloride ... pyridine curve_x: 2.00 shortname: 1.27_2.00_hydrogenchloride--pyridine geometry: NCIA_HB300SPXx10:1.27_200 reference_value: -2.864 group: XH-N tags: "ClH-N,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.28 hydrogenbromide ... ammonia 0.80 curve: 1.28 curve_name: hydrogenbromide ... ammonia curve_x: 0.80 shortname: 1.28_0.80_hydrogenbromide--ammonia geometry: NCIA_HB300SPXx10:1.28_080 reference_value: -6.291 group: XH-N tags: "BrH-N,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.28 hydrogenbromide ... ammonia 0.85 curve: 1.28 curve_name: hydrogenbromide ... ammonia curve_x: 0.85 shortname: 1.28_0.85_hydrogenbromide--ammonia geometry: NCIA_HB300SPXx10:1.28_085 reference_value: -8.203 group: XH-N tags: "BrH-N,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.28 hydrogenbromide ... ammonia 0.90 curve: 1.28 curve_name: hydrogenbromide ... ammonia curve_x: 0.90 shortname: 1.28_0.90_hydrogenbromide--ammonia geometry: NCIA_HB300SPXx10:1.28_090 reference_value: -9.272 group: XH-N tags: "BrH-N,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.28 hydrogenbromide ... ammonia 0.95 curve: 1.28 curve_name: hydrogenbromide ... ammonia curve_x: 0.95 shortname: 1.28_0.95_hydrogenbromide--ammonia geometry: NCIA_HB300SPXx10:1.28_095 reference_value: -9.780 group: XH-N tags: "BrH-N,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.28 hydrogenbromide ... ammonia 1.00 curve: 1.28 curve_name: hydrogenbromide ... ammonia curve_x: 1.00 shortname: 1.28_1.00_hydrogenbromide--ammonia geometry: NCIA_HB300SPXx10:1.28_100 reference_value: -9.905 group: XH-N tags: "BrH-N,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.28 hydrogenbromide ... ammonia 1.05 curve: 1.28 curve_name: hydrogenbromide ... ammonia curve_x: 1.05 shortname: 1.28_1.05_hydrogenbromide--ammonia geometry: NCIA_HB300SPXx10:1.28_105 reference_value: -9.769 group: XH-N tags: "BrH-N,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.28 hydrogenbromide ... ammonia 1.10 curve: 1.28 curve_name: hydrogenbromide ... ammonia curve_x: 1.10 shortname: 1.28_1.10_hydrogenbromide--ammonia geometry: NCIA_HB300SPXx10:1.28_110 reference_value: -9.461 group: XH-N tags: "BrH-N,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.28 hydrogenbromide ... ammonia 1.25 curve: 1.28 curve_name: hydrogenbromide ... ammonia curve_x: 1.25 shortname: 1.28_1.25_hydrogenbromide--ammonia geometry: NCIA_HB300SPXx10:1.28_125 reference_value: -8.026 group: XH-N tags: "BrH-N,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.28 hydrogenbromide ... ammonia 1.50 curve: 1.28 curve_name: hydrogenbromide ... ammonia curve_x: 1.50 shortname: 1.28_1.50_hydrogenbromide--ammonia geometry: NCIA_HB300SPXx10:1.28_150 reference_value: -5.459 group: XH-N tags: "BrH-N,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.28 hydrogenbromide ... ammonia 2.00 curve: 1.28 curve_name: hydrogenbromide ... ammonia curve_x: 2.00 shortname: 1.28_2.00_hydrogenbromide--ammonia geometry: NCIA_HB300SPXx10:1.28_200 reference_value: -2.310 group: XH-N tags: "BrH-N,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.29 hydrogenbromide ... methylazide 0.80 curve: 1.29 curve_name: hydrogenbromide ... methylazide curve_x: 0.80 shortname: 1.29_0.80_hydrogenbromide--methylazide geometry: NCIA_HB300SPXx10:1.29_080 reference_value: -1.683 group: XH-N tags: "BrH-N,scaling0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.29 hydrogenbromide ... methylazide 0.85 curve: 1.29 curve_name: hydrogenbromide ... methylazide curve_x: 0.85 shortname: 1.29_0.85_hydrogenbromide--methylazide geometry: NCIA_HB300SPXx10:1.29_085 reference_value: -3.309 group: XH-N tags: "BrH-N,scaling0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.29 hydrogenbromide ... methylazide 0.90 curve: 1.29 curve_name: hydrogenbromide ... methylazide curve_x: 0.90 shortname: 1.29_0.90_hydrogenbromide--methylazide geometry: NCIA_HB300SPXx10:1.29_090 reference_value: -4.297 group: XH-N tags: "BrH-N,scaling0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.29 hydrogenbromide ... methylazide 0.95 curve: 1.29 curve_name: hydrogenbromide ... methylazide curve_x: 0.95 shortname: 1.29_0.95_hydrogenbromide--methylazide geometry: NCIA_HB300SPXx10:1.29_095 reference_value: -4.832 group: XH-N tags: "BrH-N,scaling0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.29 hydrogenbromide ... methylazide 1.00 curve: 1.29 curve_name: hydrogenbromide ... methylazide curve_x: 1.00 shortname: 1.29_1.00_hydrogenbromide--methylazide geometry: NCIA_HB300SPXx10:1.29_100 reference_value: -5.051 group: XH-N tags: "BrH-N,scaling1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.29 hydrogenbromide ... methylazide 1.05 curve: 1.29 curve_name: hydrogenbromide ... methylazide curve_x: 1.05 shortname: 1.29_1.05_hydrogenbromide--methylazide geometry: NCIA_HB300SPXx10:1.29_105 reference_value: -5.051 group: XH-N tags: "BrH-N,scaling1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.29 hydrogenbromide ... methylazide 1.10 curve: 1.29 curve_name: hydrogenbromide ... methylazide curve_x: 1.10 shortname: 1.29_1.10_hydrogenbromide--methylazide geometry: NCIA_HB300SPXx10:1.29_110 reference_value: -4.905 group: XH-N tags: "BrH-N,scaling1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.29 hydrogenbromide ... methylazide 1.25 curve: 1.29 curve_name: hydrogenbromide ... methylazide curve_x: 1.25 shortname: 1.29_1.25_hydrogenbromide--methylazide geometry: NCIA_HB300SPXx10:1.29_125 reference_value: -4.051 group: XH-N tags: "BrH-N,scaling1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.29 hydrogenbromide ... methylazide 1.50 curve: 1.29 curve_name: hydrogenbromide ... methylazide curve_x: 1.50 shortname: 1.29_1.50_hydrogenbromide--methylazide geometry: NCIA_HB300SPXx10:1.29_150 reference_value: -2.530 group: XH-N tags: "BrH-N,scaling1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.29 hydrogenbromide ... methylazide 2.00 curve: 1.29 curve_name: hydrogenbromide ... methylazide curve_x: 2.00 shortname: 1.29_2.00_hydrogenbromide--methylazide geometry: NCIA_HB300SPXx10:1.29_200 reference_value: -0.929 group: XH-N tags: "BrH-N,scaling2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.30 hydrogenbromide ... methylcyanate 0.80 curve: 1.30 curve_name: hydrogenbromide ... methylcyanate curve_x: 0.80 shortname: 1.30_0.80_hydrogenbromide--methylcyanate geometry: NCIA_HB300SPXx10:1.30_080 reference_value: -2.070 group: XH-N tags: "BrH-N,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.30 hydrogenbromide ... methylcyanate 0.85 curve: 1.30 curve_name: hydrogenbromide ... methylcyanate curve_x: 0.85 shortname: 1.30_0.85_hydrogenbromide--methylcyanate geometry: NCIA_HB300SPXx10:1.30_085 reference_value: -3.696 group: XH-N tags: "BrH-N,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.30 hydrogenbromide ... methylcyanate 0.90 curve: 1.30 curve_name: hydrogenbromide ... methylcyanate curve_x: 0.90 shortname: 1.30_0.90_hydrogenbromide--methylcyanate geometry: NCIA_HB300SPXx10:1.30_090 reference_value: -4.668 group: XH-N tags: "BrH-N,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.30 hydrogenbromide ... methylcyanate 0.95 curve: 1.30 curve_name: hydrogenbromide ... methylcyanate curve_x: 0.95 shortname: 1.30_0.95_hydrogenbromide--methylcyanate geometry: NCIA_HB300SPXx10:1.30_095 reference_value: -5.181 group: XH-N tags: "BrH-N,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.30 hydrogenbromide ... methylcyanate 1.00 curve: 1.30 curve_name: hydrogenbromide ... methylcyanate curve_x: 1.00 shortname: 1.30_1.00_hydrogenbromide--methylcyanate geometry: NCIA_HB300SPXx10:1.30_100 reference_value: -5.374 group: XH-N tags: "BrH-N,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.30 hydrogenbromide ... methylcyanate 1.05 curve: 1.30 curve_name: hydrogenbromide ... methylcyanate curve_x: 1.05 shortname: 1.30_1.05_hydrogenbromide--methylcyanate geometry: NCIA_HB300SPXx10:1.30_105 reference_value: -5.350 group: XH-N tags: "BrH-N,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.30 hydrogenbromide ... methylcyanate 1.10 curve: 1.30 curve_name: hydrogenbromide ... methylcyanate curve_x: 1.10 shortname: 1.30_1.10_hydrogenbromide--methylcyanate geometry: NCIA_HB300SPXx10:1.30_110 reference_value: -5.186 group: XH-N tags: "BrH-N,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.30 hydrogenbromide ... methylcyanate 1.25 curve: 1.30 curve_name: hydrogenbromide ... methylcyanate curve_x: 1.25 shortname: 1.30_1.25_hydrogenbromide--methylcyanate geometry: NCIA_HB300SPXx10:1.30_125 reference_value: -4.315 group: XH-N tags: "BrH-N,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.30 hydrogenbromide ... methylcyanate 1.50 curve: 1.30 curve_name: hydrogenbromide ... methylcyanate curve_x: 1.50 shortname: 1.30_1.50_hydrogenbromide--methylcyanate geometry: NCIA_HB300SPXx10:1.30_150 reference_value: -2.829 group: XH-N tags: "BrH-N,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.30 hydrogenbromide ... methylcyanate 2.00 curve: 1.30 curve_name: hydrogenbromide ... methylcyanate curve_x: 2.00 shortname: 1.30_2.00_hydrogenbromide--methylcyanate geometry: NCIA_HB300SPXx10:1.30_200 reference_value: -1.244 group: XH-N tags: "BrH-N,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.31 hydrogenbromide ... N-methylacetamide 0.80 curve: 1.31 curve_name: hydrogenbromide ... N-methylacetamide curve_x: 0.80 shortname: 1.31_0.80_hydrogenbromide--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.31_080 reference_value: -1.562 group: XH-N tags: "BrH-N,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.31 hydrogenbromide ... N-methylacetamide 0.85 curve: 1.31 curve_name: hydrogenbromide ... N-methylacetamide curve_x: 0.85 shortname: 1.31_0.85_hydrogenbromide--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.31_085 reference_value: -3.173 group: XH-N tags: "BrH-N,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.31 hydrogenbromide ... N-methylacetamide 0.90 curve: 1.31 curve_name: hydrogenbromide ... N-methylacetamide curve_x: 0.90 shortname: 1.31_0.90_hydrogenbromide--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.31_090 reference_value: -4.129 group: XH-N tags: "BrH-N,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.31 hydrogenbromide ... N-methylacetamide 0.95 curve: 1.31 curve_name: hydrogenbromide ... N-methylacetamide curve_x: 0.95 shortname: 1.31_0.95_hydrogenbromide--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.31_095 reference_value: -4.623 group: XH-N tags: "BrH-N,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.31 hydrogenbromide ... N-methylacetamide 1.00 curve: 1.31 curve_name: hydrogenbromide ... N-methylacetamide curve_x: 1.00 shortname: 1.31_1.00_hydrogenbromide--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.31_100 reference_value: -4.798 group: XH-N tags: "BrH-N,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.31 hydrogenbromide ... N-methylacetamide 1.05 curve: 1.31 curve_name: hydrogenbromide ... N-methylacetamide curve_x: 1.05 shortname: 1.31_1.05_hydrogenbromide--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.31_105 reference_value: -4.756 group: XH-N tags: "BrH-N,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.31 hydrogenbromide ... N-methylacetamide 1.10 curve: 1.31 curve_name: hydrogenbromide ... N-methylacetamide curve_x: 1.10 shortname: 1.31_1.10_hydrogenbromide--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.31_110 reference_value: -4.572 group: XH-N tags: "BrH-N,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.31 hydrogenbromide ... N-methylacetamide 1.25 curve: 1.31 curve_name: hydrogenbromide ... N-methylacetamide curve_x: 1.25 shortname: 1.31_1.25_hydrogenbromide--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.31_125 reference_value: -3.643 group: XH-N tags: "BrH-N,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.31 hydrogenbromide ... N-methylacetamide 1.50 curve: 1.31 curve_name: hydrogenbromide ... N-methylacetamide curve_x: 1.50 shortname: 1.31_1.50_hydrogenbromide--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.31_150 reference_value: -2.104 group: XH-N tags: "BrH-N,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.31 hydrogenbromide ... N-methylacetamide 2.00 curve: 1.31 curve_name: hydrogenbromide ... N-methylacetamide curve_x: 2.00 shortname: 1.31_2.00_hydrogenbromide--Nmethylacetamide geometry: NCIA_HB300SPXx10:1.31_200 reference_value: -0.612 group: XH-N tags: "BrH-N,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.32 hydrogeniodide ... ammonia 0.80 curve: 1.32 curve_name: hydrogeniodide ... ammonia curve_x: 0.80 shortname: 1.32_0.80_hydrogeniodide--ammonia geometry: NCIA_HB300SPXx10:1.32_080 reference_value: -5.417 group: XH-N tags: "IH-N,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.32 hydrogeniodide ... ammonia 0.85 curve: 1.32 curve_name: hydrogeniodide ... ammonia curve_x: 0.85 shortname: 1.32_0.85_hydrogeniodide--ammonia geometry: NCIA_HB300SPXx10:1.32_085 reference_value: -6.872 group: XH-N tags: "IH-N,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.32 hydrogeniodide ... ammonia 0.90 curve: 1.32 curve_name: hydrogeniodide ... ammonia curve_x: 0.90 shortname: 1.32_0.90_hydrogeniodide--ammonia geometry: NCIA_HB300SPXx10:1.32_090 reference_value: -7.665 group: XH-N tags: "IH-N,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.32 hydrogeniodide ... ammonia 0.95 curve: 1.32 curve_name: hydrogeniodide ... ammonia curve_x: 0.95 shortname: 1.32_0.95_hydrogeniodide--ammonia geometry: NCIA_HB300SPXx10:1.32_095 reference_value: -8.040 group: XH-N tags: "IH-N,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.32 hydrogeniodide ... ammonia 1.00 curve: 1.32 curve_name: hydrogeniodide ... ammonia curve_x: 1.00 shortname: 1.32_1.00_hydrogeniodide--ammonia geometry: NCIA_HB300SPXx10:1.32_100 reference_value: -8.137 group: XH-N tags: "IH-N,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.32 hydrogeniodide ... ammonia 1.05 curve: 1.32 curve_name: hydrogeniodide ... ammonia curve_x: 1.05 shortname: 1.32_1.05_hydrogeniodide--ammonia geometry: NCIA_HB300SPXx10:1.32_105 reference_value: -8.049 group: XH-N tags: "IH-N,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.32 hydrogeniodide ... ammonia 1.10 curve: 1.32 curve_name: hydrogeniodide ... ammonia curve_x: 1.10 shortname: 1.32_1.10_hydrogeniodide--ammonia geometry: NCIA_HB300SPXx10:1.32_110 reference_value: -7.834 group: XH-N tags: "IH-N,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.32 hydrogeniodide ... ammonia 1.25 curve: 1.32 curve_name: hydrogeniodide ... ammonia curve_x: 1.25 shortname: 1.32_1.25_hydrogeniodide--ammonia geometry: NCIA_HB300SPXx10:1.32_125 reference_value: -6.792 group: XH-N tags: "IH-N,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.32 hydrogeniodide ... ammonia 1.50 curve: 1.32 curve_name: hydrogeniodide ... ammonia curve_x: 1.50 shortname: 1.32_1.50_hydrogeniodide--ammonia geometry: NCIA_HB300SPXx10:1.32_150 reference_value: -4.796 group: XH-N tags: "IH-N,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.32 hydrogeniodide ... ammonia 2.00 curve: 1.32 curve_name: hydrogeniodide ... ammonia curve_x: 2.00 shortname: 1.32_2.00_hydrogeniodide--ammonia geometry: NCIA_HB300SPXx10:1.32_200 reference_value: -2.095 group: XH-N tags: "IH-N,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.33 hydrogeniodide ... methylazide 0.80 curve: 1.33 curve_name: hydrogeniodide ... methylazide curve_x: 0.80 shortname: 1.33_0.80_hydrogeniodide--methylazide geometry: NCIA_HB300SPXx10:1.33_080 reference_value: -0.920 group: XH-N tags: "IH-N,scaling0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.33 hydrogeniodide ... methylazide 0.85 curve: 1.33 curve_name: hydrogeniodide ... methylazide curve_x: 0.85 shortname: 1.33_0.85_hydrogeniodide--methylazide geometry: NCIA_HB300SPXx10:1.33_085 reference_value: -2.236 group: XH-N tags: "IH-N,scaling0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.33 hydrogeniodide ... methylazide 0.90 curve: 1.33 curve_name: hydrogeniodide ... methylazide curve_x: 0.90 shortname: 1.33_0.90_hydrogeniodide--methylazide geometry: NCIA_HB300SPXx10:1.33_090 reference_value: -3.067 group: XH-N tags: "IH-N,scaling0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.33 hydrogeniodide ... methylazide 0.95 curve: 1.33 curve_name: hydrogeniodide ... methylazide curve_x: 0.95 shortname: 1.33_0.95_hydrogeniodide--methylazide geometry: NCIA_HB300SPXx10:1.33_095 reference_value: -3.545 group: XH-N tags: "IH-N,scaling0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.33 hydrogeniodide ... methylazide 1.00 curve: 1.33 curve_name: hydrogeniodide ... methylazide curve_x: 1.00 shortname: 1.33_1.00_hydrogeniodide--methylazide geometry: NCIA_HB300SPXx10:1.33_100 reference_value: -3.765 group: XH-N tags: "IH-N,scaling1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.33 hydrogeniodide ... methylazide 1.05 curve: 1.33 curve_name: hydrogeniodide ... methylazide curve_x: 1.05 shortname: 1.33_1.05_hydrogeniodide--methylazide geometry: NCIA_HB300SPXx10:1.33_105 reference_value: -3.804 group: XH-N tags: "IH-N,scaling1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.33 hydrogeniodide ... methylazide 1.10 curve: 1.33 curve_name: hydrogeniodide ... methylazide curve_x: 1.10 shortname: 1.33_1.10_hydrogeniodide--methylazide geometry: NCIA_HB300SPXx10:1.33_110 reference_value: -3.719 group: XH-N tags: "IH-N,scaling1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.33 hydrogeniodide ... methylazide 1.25 curve: 1.33 curve_name: hydrogeniodide ... methylazide curve_x: 1.25 shortname: 1.33_1.25_hydrogeniodide--methylazide geometry: NCIA_HB300SPXx10:1.33_125 reference_value: -3.089 group: XH-N tags: "IH-N,scaling1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.33 hydrogeniodide ... methylazide 1.50 curve: 1.33 curve_name: hydrogeniodide ... methylazide curve_x: 1.50 shortname: 1.33_1.50_hydrogeniodide--methylazide geometry: NCIA_HB300SPXx10:1.33_150 reference_value: -1.905 group: XH-N tags: "IH-N,scaling1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.33 hydrogeniodide ... methylazide 2.00 curve: 1.33 curve_name: hydrogeniodide ... methylazide curve_x: 2.00 shortname: 1.33_2.00_hydrogeniodide--methylazide geometry: NCIA_HB300SPXx10:1.33_200 reference_value: -0.666 group: XH-N tags: "IH-N,scaling2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.34 hydrogeniodide ... methylcyanate 0.80 curve: 1.34 curve_name: hydrogeniodide ... methylcyanate curve_x: 0.80 shortname: 1.34_0.80_hydrogeniodide--methylcyanate geometry: NCIA_HB300SPXx10:1.34_080 reference_value: -1.146 group: XH-N tags: "IH-N,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.34 hydrogeniodide ... methylcyanate 0.85 curve: 1.34 curve_name: hydrogeniodide ... methylcyanate curve_x: 0.85 shortname: 1.34_0.85_hydrogeniodide--methylcyanate geometry: NCIA_HB300SPXx10:1.34_085 reference_value: -2.610 group: XH-N tags: "IH-N,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.34 hydrogeniodide ... methylcyanate 0.90 curve: 1.34 curve_name: hydrogeniodide ... methylcyanate curve_x: 0.90 shortname: 1.34_0.90_hydrogeniodide--methylcyanate geometry: NCIA_HB300SPXx10:1.34_090 reference_value: -3.494 group: XH-N tags: "IH-N,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.34 hydrogeniodide ... methylcyanate 0.95 curve: 1.34 curve_name: hydrogeniodide ... methylcyanate curve_x: 0.95 shortname: 1.34_0.95_hydrogeniodide--methylcyanate geometry: NCIA_HB300SPXx10:1.34_095 reference_value: -3.963 group: XH-N tags: "IH-N,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.34 hydrogeniodide ... methylcyanate 1.00 curve: 1.34 curve_name: hydrogeniodide ... methylcyanate curve_x: 1.00 shortname: 1.34_1.00_hydrogeniodide--methylcyanate geometry: NCIA_HB300SPXx10:1.34_100 reference_value: -4.142 group: XH-N tags: "IH-N,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.34 hydrogeniodide ... methylcyanate 1.05 curve: 1.34 curve_name: hydrogeniodide ... methylcyanate curve_x: 1.05 shortname: 1.34_1.05_hydrogeniodide--methylcyanate geometry: NCIA_HB300SPXx10:1.34_105 reference_value: -4.126 group: XH-N tags: "IH-N,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.34 hydrogeniodide ... methylcyanate 1.10 curve: 1.34 curve_name: hydrogeniodide ... methylcyanate curve_x: 1.10 shortname: 1.34_1.10_hydrogeniodide--methylcyanate geometry: NCIA_HB300SPXx10:1.34_110 reference_value: -3.984 group: XH-N tags: "IH-N,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.34 hydrogeniodide ... methylcyanate 1.25 curve: 1.34 curve_name: hydrogeniodide ... methylcyanate curve_x: 1.25 shortname: 1.34_1.25_hydrogeniodide--methylcyanate geometry: NCIA_HB300SPXx10:1.34_125 reference_value: -3.233 group: XH-N tags: "IH-N,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.34 hydrogeniodide ... methylcyanate 1.50 curve: 1.34 curve_name: hydrogeniodide ... methylcyanate curve_x: 1.50 shortname: 1.34_1.50_hydrogeniodide--methylcyanate geometry: NCIA_HB300SPXx10:1.34_150 reference_value: -1.989 group: XH-N tags: "IH-N,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.34 hydrogeniodide ... methylcyanate 2.00 curve: 1.34 curve_name: hydrogeniodide ... methylcyanate curve_x: 2.00 shortname: 1.34_2.00_hydrogeniodide--methylcyanate geometry: NCIA_HB300SPXx10:1.34_200 reference_value: -0.743 group: XH-N tags: "IH-N,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01 difluorophosphine ... acetone 0.80 curve: 2.01 curve_name: difluorophosphine ... acetone curve_x: 0.80 shortname: 2.01_0.80_phosphineF2--acetone geometry: NCIA_HB300SPXx10:2.01_080 reference_value: -0.041 group: XH-O tags: "PH-O,scaling0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01 difluorophosphine ... acetone 0.85 curve: 2.01 curve_name: difluorophosphine ... acetone curve_x: 0.85 shortname: 2.01_0.85_phosphineF2--acetone geometry: NCIA_HB300SPXx10:2.01_085 reference_value: -2.146 group: XH-O tags: "PH-O,scaling0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01 difluorophosphine ... acetone 0.90 curve: 2.01 curve_name: difluorophosphine ... acetone curve_x: 0.90 shortname: 2.01_0.90_phosphineF2--acetone geometry: NCIA_HB300SPXx10:2.01_090 reference_value: -3.245 group: XH-O tags: "PH-O,scaling0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01 difluorophosphine ... acetone 0.95 curve: 2.01 curve_name: difluorophosphine ... acetone curve_x: 0.95 shortname: 2.01_0.95_phosphineF2--acetone geometry: NCIA_HB300SPXx10:2.01_095 reference_value: -3.711 group: XH-O tags: "PH-O,scaling0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01 difluorophosphine ... acetone 1.00 curve: 2.01 curve_name: difluorophosphine ... acetone curve_x: 1.00 shortname: 2.01_1.00_phosphineF2--acetone geometry: NCIA_HB300SPXx10:2.01_100 reference_value: -3.794 group: XH-O tags: "PH-O,scaling1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01 difluorophosphine ... acetone 1.05 curve: 2.01 curve_name: difluorophosphine ... acetone curve_x: 1.05 shortname: 2.01_1.05_phosphineF2--acetone geometry: NCIA_HB300SPXx10:2.01_105 reference_value: -3.658 group: XH-O tags: "PH-O,scaling1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01 difluorophosphine ... acetone 1.10 curve: 2.01 curve_name: difluorophosphine ... acetone curve_x: 1.10 shortname: 2.01_1.10_phosphineF2--acetone geometry: NCIA_HB300SPXx10:2.01_110 reference_value: -3.406 group: XH-O tags: "PH-O,scaling1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01 difluorophosphine ... acetone 1.25 curve: 2.01 curve_name: difluorophosphine ... acetone curve_x: 1.25 shortname: 2.01_1.25_phosphineF2--acetone geometry: NCIA_HB300SPXx10:2.01_125 reference_value: -2.492 group: XH-O tags: "PH-O,scaling1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01 difluorophosphine ... acetone 1.50 curve: 2.01 curve_name: difluorophosphine ... acetone curve_x: 1.50 shortname: 2.01_1.50_phosphineF2--acetone geometry: NCIA_HB300SPXx10:2.01_150 reference_value: -1.366 group: XH-O tags: "PH-O,scaling1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.01 difluorophosphine ... acetone 2.00 curve: 2.01 curve_name: difluorophosphine ... acetone curve_x: 2.00 shortname: 2.01_2.00_phosphineF2--acetone geometry: NCIA_HB300SPXx10:2.01_200 reference_value: -0.487 group: XH-O tags: "PH-O,scaling2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02 methanethiol ... acetic acid 0.80 curve: 2.02 curve_name: methanethiol ... acetic acid curve_x: 0.80 shortname: 2.02_0.80_methanethiol--aceticacid geometry: NCIA_HB300SPXx10:2.02_080 reference_value: -0.636 group: XH-O tags: "SH-O,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02 methanethiol ... acetic acid 0.85 curve: 2.02 curve_name: methanethiol ... acetic acid curve_x: 0.85 shortname: 2.02_0.85_methanethiol--aceticacid geometry: NCIA_HB300SPXx10:2.02_085 reference_value: -2.168 group: XH-O tags: "SH-O,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02 methanethiol ... acetic acid 0.90 curve: 2.02 curve_name: methanethiol ... acetic acid curve_x: 0.90 shortname: 2.02_0.90_methanethiol--aceticacid geometry: NCIA_HB300SPXx10:2.02_090 reference_value: -3.038 group: XH-O tags: "SH-O,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02 methanethiol ... acetic acid 0.95 curve: 2.02 curve_name: methanethiol ... acetic acid curve_x: 0.95 shortname: 2.02_0.95_methanethiol--aceticacid geometry: NCIA_HB300SPXx10:2.02_095 reference_value: -3.463 group: XH-O tags: "SH-O,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02 methanethiol ... acetic acid 1.00 curve: 2.02 curve_name: methanethiol ... acetic acid curve_x: 1.00 shortname: 2.02_1.00_methanethiol--aceticacid geometry: NCIA_HB300SPXx10:2.02_100 reference_value: -3.593 group: XH-O tags: "SH-O,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02 methanethiol ... acetic acid 1.05 curve: 2.02 curve_name: methanethiol ... acetic acid curve_x: 1.05 shortname: 2.02_1.05_methanethiol--aceticacid geometry: NCIA_HB300SPXx10:2.02_105 reference_value: -3.537 group: XH-O tags: "SH-O,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02 methanethiol ... acetic acid 1.10 curve: 2.02 curve_name: methanethiol ... acetic acid curve_x: 1.10 shortname: 2.02_1.10_methanethiol--aceticacid geometry: NCIA_HB300SPXx10:2.02_110 reference_value: -3.370 group: XH-O tags: "SH-O,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02 methanethiol ... acetic acid 1.25 curve: 2.02 curve_name: methanethiol ... acetic acid curve_x: 1.25 shortname: 2.02_1.25_methanethiol--aceticacid geometry: NCIA_HB300SPXx10:2.02_125 reference_value: -2.619 group: XH-O tags: "SH-O,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02 methanethiol ... acetic acid 1.50 curve: 2.02 curve_name: methanethiol ... acetic acid curve_x: 1.50 shortname: 2.02_1.50_methanethiol--aceticacid geometry: NCIA_HB300SPXx10:2.02_150 reference_value: -1.508 group: XH-O tags: "SH-O,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.02 methanethiol ... acetic acid 2.00 curve: 2.02 curve_name: methanethiol ... acetic acid curve_x: 2.00 shortname: 2.02_2.00_methanethiol--aceticacid geometry: NCIA_HB300SPXx10:2.02_200 reference_value: -0.514 group: XH-O tags: "SH-O,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03 methanethiol ... methanol 0.80 curve: 2.03 curve_name: methanethiol ... methanol curve_x: 0.80 shortname: 2.03_0.80_methanethiol--methanol geometry: NCIA_HB300SPXx10:2.03_080 reference_value: -0.758 group: XH-O tags: "SH-O,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03 methanethiol ... methanol 0.85 curve: 2.03 curve_name: methanethiol ... methanol curve_x: 0.85 shortname: 2.03_0.85_methanethiol--methanol geometry: NCIA_HB300SPXx10:2.03_085 reference_value: -2.189 group: XH-O tags: "SH-O,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03 methanethiol ... methanol 0.90 curve: 2.03 curve_name: methanethiol ... methanol curve_x: 0.90 shortname: 2.03_0.90_methanethiol--methanol geometry: NCIA_HB300SPXx10:2.03_090 reference_value: -2.965 group: XH-O tags: "SH-O,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03 methanethiol ... methanol 0.95 curve: 2.03 curve_name: methanethiol ... methanol curve_x: 0.95 shortname: 2.03_0.95_methanethiol--methanol geometry: NCIA_HB300SPXx10:2.03_095 reference_value: -3.311 group: XH-O tags: "SH-O,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03 methanethiol ... methanol 1.00 curve: 2.03 curve_name: methanethiol ... methanol curve_x: 1.00 shortname: 2.03_1.00_methanethiol--methanol geometry: NCIA_HB300SPXx10:2.03_100 reference_value: -3.383 group: XH-O tags: "SH-O,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03 methanethiol ... methanol 1.05 curve: 2.03 curve_name: methanethiol ... methanol curve_x: 1.05 shortname: 2.03_1.05_methanethiol--methanol geometry: NCIA_HB300SPXx10:2.03_105 reference_value: -3.289 group: XH-O tags: "SH-O,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03 methanethiol ... methanol 1.10 curve: 2.03 curve_name: methanethiol ... methanol curve_x: 1.10 shortname: 2.03_1.10_methanethiol--methanol geometry: NCIA_HB300SPXx10:2.03_110 reference_value: -3.100 group: XH-O tags: "SH-O,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03 methanethiol ... methanol 1.25 curve: 2.03 curve_name: methanethiol ... methanol curve_x: 1.25 shortname: 2.03_1.25_methanethiol--methanol geometry: NCIA_HB300SPXx10:2.03_125 reference_value: -2.358 group: XH-O tags: "SH-O,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03 methanethiol ... methanol 1.50 curve: 2.03 curve_name: methanethiol ... methanol curve_x: 1.50 shortname: 2.03_1.50_methanethiol--methanol geometry: NCIA_HB300SPXx10:2.03_150 reference_value: -1.354 group: XH-O tags: "SH-O,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.03 methanethiol ... methanol 2.00 curve: 2.03 curve_name: methanethiol ... methanol curve_x: 2.00 shortname: 2.03_2.00_methanethiol--methanol geometry: NCIA_HB300SPXx10:2.03_200 reference_value: -0.500 group: XH-O tags: "SH-O,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04 sulfane ... acetamide 0.80 curve: 2.04 curve_name: sulfane ... acetamide curve_x: 0.80 shortname: 2.04_0.80_sulfane--acetamide geometry: NCIA_HB300SPXx10:2.04_080 reference_value: -1.321 group: XH-O tags: "SH-O,scaling0.80,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04 sulfane ... acetamide 0.85 curve: 2.04 curve_name: sulfane ... acetamide curve_x: 0.85 shortname: 2.04_0.85_sulfane--acetamide geometry: NCIA_HB300SPXx10:2.04_085 reference_value: -2.949 group: XH-O tags: "SH-O,scaling0.85,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04 sulfane ... acetamide 0.90 curve: 2.04 curve_name: sulfane ... acetamide curve_x: 0.90 shortname: 2.04_0.90_sulfane--acetamide geometry: NCIA_HB300SPXx10:2.04_090 reference_value: -3.909 group: XH-O tags: "SH-O,scaling0.90,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04 sulfane ... acetamide 0.95 curve: 2.04 curve_name: sulfane ... acetamide curve_x: 0.95 shortname: 2.04_0.95_sulfane--acetamide geometry: NCIA_HB300SPXx10:2.04_095 reference_value: -4.406 group: XH-O tags: "SH-O,scaling0.95,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04 sulfane ... acetamide 1.00 curve: 2.04 curve_name: sulfane ... acetamide curve_x: 1.00 shortname: 2.04_1.00_sulfane--acetamide geometry: NCIA_HB300SPXx10:2.04_100 reference_value: -4.586 group: XH-O tags: "SH-O,scaling1.00,equilibrium,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04 sulfane ... acetamide 1.05 curve: 2.04 curve_name: sulfane ... acetamide curve_x: 1.05 shortname: 2.04_1.05_sulfane--acetamide geometry: NCIA_HB300SPXx10:2.04_105 reference_value: -4.559 group: XH-O tags: "SH-O,scaling1.05,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04 sulfane ... acetamide 1.10 curve: 2.04 curve_name: sulfane ... acetamide curve_x: 1.10 shortname: 2.04_1.10_sulfane--acetamide geometry: NCIA_HB300SPXx10:2.04_110 reference_value: -4.399 group: XH-O tags: "SH-O,scaling1.10,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04 sulfane ... acetamide 1.25 curve: 2.04 curve_name: sulfane ... acetamide curve_x: 1.25 shortname: 2.04_1.25_sulfane--acetamide geometry: NCIA_HB300SPXx10:2.04_125 reference_value: -3.582 group: XH-O tags: "SH-O,scaling1.25,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04 sulfane ... acetamide 1.50 curve: 2.04 curve_name: sulfane ... acetamide curve_x: 1.50 shortname: 2.04_1.50_sulfane--acetamide geometry: NCIA_HB300SPXx10:2.04_150 reference_value: -2.244 group: XH-O tags: "SH-O,scaling1.50,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.04 sulfane ... acetamide 2.00 curve: 2.04 curve_name: sulfane ... acetamide curve_x: 2.00 shortname: 2.04_2.00_sulfane--acetamide geometry: NCIA_HB300SPXx10:2.04_200 reference_value: -0.884 group: XH-O tags: "SH-O,scaling2.00,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05 sulfane ... acetic acid 0.80 curve: 2.05 curve_name: sulfane ... acetic acid curve_x: 0.80 shortname: 2.05_0.80_sulfane--aceticacid geometry: NCIA_HB300SPXx10:2.05_080 reference_value: -0.554 group: XH-O tags: "SH-O,scaling0.80,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05 sulfane ... acetic acid 0.85 curve: 2.05 curve_name: sulfane ... acetic acid curve_x: 0.85 shortname: 2.05_0.85_sulfane--aceticacid geometry: NCIA_HB300SPXx10:2.05_085 reference_value: -2.068 group: XH-O tags: "SH-O,scaling0.85,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05 sulfane ... acetic acid 0.90 curve: 2.05 curve_name: sulfane ... acetic acid curve_x: 0.90 shortname: 2.05_0.90_sulfane--aceticacid geometry: NCIA_HB300SPXx10:2.05_090 reference_value: -2.949 group: XH-O tags: "SH-O,scaling0.90,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05 sulfane ... acetic acid 0.95 curve: 2.05 curve_name: sulfane ... acetic acid curve_x: 0.95 shortname: 2.05_0.95_sulfane--aceticacid geometry: NCIA_HB300SPXx10:2.05_095 reference_value: -3.397 group: XH-O tags: "SH-O,scaling0.95,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05 sulfane ... acetic acid 1.00 curve: 2.05 curve_name: sulfane ... acetic acid curve_x: 1.00 shortname: 2.05_1.00_sulfane--aceticacid geometry: NCIA_HB300SPXx10:2.05_100 reference_value: -3.558 group: XH-O tags: "SH-O,scaling1.00,equilibrium,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05 sulfane ... acetic acid 1.05 curve: 2.05 curve_name: sulfane ... acetic acid curve_x: 1.05 shortname: 2.05_1.05_sulfane--aceticacid geometry: NCIA_HB300SPXx10:2.05_105 reference_value: -3.532 group: XH-O tags: "SH-O,scaling1.05,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05 sulfane ... acetic acid 1.10 curve: 2.05 curve_name: sulfane ... acetic acid curve_x: 1.10 shortname: 2.05_1.10_sulfane--aceticacid geometry: NCIA_HB300SPXx10:2.05_110 reference_value: -3.391 group: XH-O tags: "SH-O,scaling1.10,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05 sulfane ... acetic acid 1.25 curve: 2.05 curve_name: sulfane ... acetic acid curve_x: 1.25 shortname: 2.05_1.25_sulfane--aceticacid geometry: NCIA_HB300SPXx10:2.05_125 reference_value: -2.696 group: XH-O tags: "SH-O,scaling1.25,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05 sulfane ... acetic acid 1.50 curve: 2.05 curve_name: sulfane ... acetic acid curve_x: 1.50 shortname: 2.05_1.50_sulfane--aceticacid geometry: NCIA_HB300SPXx10:2.05_150 reference_value: -1.608 group: XH-O tags: "SH-O,scaling1.50,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.05 sulfane ... acetic acid 2.00 curve: 2.05 curve_name: sulfane ... acetic acid curve_x: 2.00 shortname: 2.05_2.00_sulfane--aceticacid geometry: NCIA_HB300SPXx10:2.05_200 reference_value: -0.579 group: XH-O tags: "SH-O,scaling2.00,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06 sulfane ... dimethylether 0.80 curve: 2.06 curve_name: sulfane ... dimethylether curve_x: 0.80 shortname: 2.06_0.80_sulfane--dimethylether geometry: NCIA_HB300SPXx10:2.06_080 reference_value: -0.660 group: XH-O tags: "SH-O,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06 sulfane ... dimethylether 0.85 curve: 2.06 curve_name: sulfane ... dimethylether curve_x: 0.85 shortname: 2.06_0.85_sulfane--dimethylether geometry: NCIA_HB300SPXx10:2.06_085 reference_value: -2.119 group: XH-O tags: "SH-O,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06 sulfane ... dimethylether 0.90 curve: 2.06 curve_name: sulfane ... dimethylether curve_x: 0.90 shortname: 2.06_0.90_sulfane--dimethylether geometry: NCIA_HB300SPXx10:2.06_090 reference_value: -2.964 group: XH-O tags: "SH-O,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06 sulfane ... dimethylether 0.95 curve: 2.06 curve_name: sulfane ... dimethylether curve_x: 0.95 shortname: 2.06_0.95_sulfane--dimethylether geometry: NCIA_HB300SPXx10:2.06_095 reference_value: -3.389 group: XH-O tags: "SH-O,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06 sulfane ... dimethylether 1.00 curve: 2.06 curve_name: sulfane ... dimethylether curve_x: 1.00 shortname: 2.06_1.00_sulfane--dimethylether geometry: NCIA_HB300SPXx10:2.06_100 reference_value: -3.533 group: XH-O tags: "SH-O,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06 sulfane ... dimethylether 1.05 curve: 2.06 curve_name: sulfane ... dimethylether curve_x: 1.05 shortname: 2.06_1.05_sulfane--dimethylether geometry: NCIA_HB300SPXx10:2.06_105 reference_value: -3.497 group: XH-O tags: "SH-O,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06 sulfane ... dimethylether 1.10 curve: 2.06 curve_name: sulfane ... dimethylether curve_x: 1.10 shortname: 2.06_1.10_sulfane--dimethylether geometry: NCIA_HB300SPXx10:2.06_110 reference_value: -3.349 group: XH-O tags: "SH-O,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06 sulfane ... dimethylether 1.25 curve: 2.06 curve_name: sulfane ... dimethylether curve_x: 1.25 shortname: 2.06_1.25_sulfane--dimethylether geometry: NCIA_HB300SPXx10:2.06_125 reference_value: -2.645 group: XH-O tags: "SH-O,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06 sulfane ... dimethylether 1.50 curve: 2.06 curve_name: sulfane ... dimethylether curve_x: 1.50 shortname: 2.06_1.50_sulfane--dimethylether geometry: NCIA_HB300SPXx10:2.06_150 reference_value: -1.565 group: XH-O tags: "SH-O,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.06 sulfane ... dimethylether 2.00 curve: 2.06 curve_name: sulfane ... dimethylether curve_x: 2.00 shortname: 2.06_2.00_sulfane--dimethylether geometry: NCIA_HB300SPXx10:2.06_200 reference_value: -0.566 group: XH-O tags: "SH-O,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07 sulfane ... dimethylsulfoxide 0.80 curve: 2.07 curve_name: sulfane ... dimethylsulfoxide curve_x: 0.80 shortname: 2.07_0.80_sulfane--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.07_080 reference_value: -2.055 group: XH-O tags: "SH-O,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07 sulfane ... dimethylsulfoxide 0.85 curve: 2.07 curve_name: sulfane ... dimethylsulfoxide curve_x: 0.85 shortname: 2.07_0.85_sulfane--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.07_085 reference_value: -3.782 group: XH-O tags: "SH-O,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07 sulfane ... dimethylsulfoxide 0.90 curve: 2.07 curve_name: sulfane ... dimethylsulfoxide curve_x: 0.90 shortname: 2.07_0.90_sulfane--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.07_090 reference_value: -4.818 group: XH-O tags: "SH-O,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07 sulfane ... dimethylsulfoxide 0.95 curve: 2.07 curve_name: sulfane ... dimethylsulfoxide curve_x: 0.95 shortname: 2.07_0.95_sulfane--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.07_095 reference_value: -5.365 group: XH-O tags: "SH-O,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07 sulfane ... dimethylsulfoxide 1.00 curve: 2.07 curve_name: sulfane ... dimethylsulfoxide curve_x: 1.00 shortname: 2.07_1.00_sulfane--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.07_100 reference_value: -5.574 group: XH-O tags: "SH-O,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07 sulfane ... dimethylsulfoxide 1.05 curve: 2.07 curve_name: sulfane ... dimethylsulfoxide curve_x: 1.05 shortname: 2.07_1.05_sulfane--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.07_105 reference_value: -5.552 group: XH-O tags: "SH-O,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07 sulfane ... dimethylsulfoxide 1.10 curve: 2.07 curve_name: sulfane ... dimethylsulfoxide curve_x: 1.10 shortname: 2.07_1.10_sulfane--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.07_110 reference_value: -5.380 group: XH-O tags: "SH-O,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07 sulfane ... dimethylsulfoxide 1.25 curve: 2.07 curve_name: sulfane ... dimethylsulfoxide curve_x: 1.25 shortname: 2.07_1.25_sulfane--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.07_125 reference_value: -4.453 group: XH-O tags: "SH-O,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07 sulfane ... dimethylsulfoxide 1.50 curve: 2.07 curve_name: sulfane ... dimethylsulfoxide curve_x: 1.50 shortname: 2.07_1.50_sulfane--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.07_150 reference_value: -2.839 group: XH-O tags: "SH-O,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.07 sulfane ... dimethylsulfoxide 2.00 curve: 2.07 curve_name: sulfane ... dimethylsulfoxide curve_x: 2.00 shortname: 2.07_2.00_sulfane--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.07_200 reference_value: -1.083 group: XH-O tags: "SH-O,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08 sulfane ... methanol 0.80 curve: 2.08 curve_name: sulfane ... methanol curve_x: 0.80 shortname: 2.08_0.80_sulfane--methanol geometry: NCIA_HB300SPXx10:2.08_080 reference_value: -0.562 group: XH-O tags: "SH-O,scaling0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08 sulfane ... methanol 0.85 curve: 2.08 curve_name: sulfane ... methanol curve_x: 0.85 shortname: 2.08_0.85_sulfane--methanol geometry: NCIA_HB300SPXx10:2.08_085 reference_value: -2.005 group: XH-O tags: "SH-O,scaling0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08 sulfane ... methanol 0.90 curve: 2.08 curve_name: sulfane ... methanol curve_x: 0.90 shortname: 2.08_0.90_sulfane--methanol geometry: NCIA_HB300SPXx10:2.08_090 reference_value: -2.829 group: XH-O tags: "SH-O,scaling0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08 sulfane ... methanol 0.95 curve: 2.08 curve_name: sulfane ... methanol curve_x: 0.95 shortname: 2.08_0.95_sulfane--methanol geometry: NCIA_HB300SPXx10:2.08_095 reference_value: -3.236 group: XH-O tags: "SH-O,scaling0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08 sulfane ... methanol 1.00 curve: 2.08 curve_name: sulfane ... methanol curve_x: 1.00 shortname: 2.08_1.00_sulfane--methanol geometry: NCIA_HB300SPXx10:2.08_100 reference_value: -3.368 group: XH-O tags: "SH-O,scaling1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08 sulfane ... methanol 1.05 curve: 2.08 curve_name: sulfane ... methanol curve_x: 1.05 shortname: 2.08_1.05_sulfane--methanol geometry: NCIA_HB300SPXx10:2.08_105 reference_value: -3.325 group: XH-O tags: "SH-O,scaling1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08 sulfane ... methanol 1.10 curve: 2.08 curve_name: sulfane ... methanol curve_x: 1.10 shortname: 2.08_1.10_sulfane--methanol geometry: NCIA_HB300SPXx10:2.08_110 reference_value: -3.176 group: XH-O tags: "SH-O,scaling1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08 sulfane ... methanol 1.25 curve: 2.08 curve_name: sulfane ... methanol curve_x: 1.25 shortname: 2.08_1.25_sulfane--methanol geometry: NCIA_HB300SPXx10:2.08_125 reference_value: -2.497 group: XH-O tags: "SH-O,scaling1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08 sulfane ... methanol 1.50 curve: 2.08 curve_name: sulfane ... methanol curve_x: 1.50 shortname: 2.08_1.50_sulfane--methanol geometry: NCIA_HB300SPXx10:2.08_150 reference_value: -1.485 group: XH-O tags: "SH-O,scaling1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.08 sulfane ... methanol 2.00 curve: 2.08 curve_name: sulfane ... methanol curve_x: 2.00 shortname: 2.08_2.00_sulfane--methanol geometry: NCIA_HB300SPXx10:2.08_200 reference_value: -0.559 group: XH-O tags: "SH-O,scaling2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09 sulfane ... N-methylacetamide 0.80 curve: 2.09 curve_name: sulfane ... N-methylacetamide curve_x: 0.80 shortname: 2.09_0.80_sulfane--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.09_080 reference_value: -1.565 group: XH-O tags: "SH-O,scaling0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09 sulfane ... N-methylacetamide 0.85 curve: 2.09 curve_name: sulfane ... N-methylacetamide curve_x: 0.85 shortname: 2.09_0.85_sulfane--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.09_085 reference_value: -3.187 group: XH-O tags: "SH-O,scaling0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09 sulfane ... N-methylacetamide 0.90 curve: 2.09 curve_name: sulfane ... N-methylacetamide curve_x: 0.90 shortname: 2.09_0.90_sulfane--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.09_090 reference_value: -4.132 group: XH-O tags: "SH-O,scaling0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09 sulfane ... N-methylacetamide 0.95 curve: 2.09 curve_name: sulfane ... N-methylacetamide curve_x: 0.95 shortname: 2.09_0.95_sulfane--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.09_095 reference_value: -4.608 group: XH-O tags: "SH-O,scaling0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09 sulfane ... N-methylacetamide 1.00 curve: 2.09 curve_name: sulfane ... N-methylacetamide curve_x: 1.00 shortname: 2.09_1.00_sulfane--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.09_100 reference_value: -4.769 group: XH-O tags: "SH-O,scaling1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09 sulfane ... N-methylacetamide 1.05 curve: 2.09 curve_name: sulfane ... N-methylacetamide curve_x: 1.05 shortname: 2.09_1.05_sulfane--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.09_105 reference_value: -4.722 group: XH-O tags: "SH-O,scaling1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09 sulfane ... N-methylacetamide 1.10 curve: 2.09 curve_name: sulfane ... N-methylacetamide curve_x: 1.10 shortname: 2.09_1.10_sulfane--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.09_110 reference_value: -4.547 group: XH-O tags: "SH-O,scaling1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09 sulfane ... N-methylacetamide 1.25 curve: 2.09 curve_name: sulfane ... N-methylacetamide curve_x: 1.25 shortname: 2.09_1.25_sulfane--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.09_125 reference_value: -3.696 group: XH-O tags: "SH-O,scaling1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09 sulfane ... N-methylacetamide 1.50 curve: 2.09 curve_name: sulfane ... N-methylacetamide curve_x: 1.50 shortname: 2.09_1.50_sulfane--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.09_150 reference_value: -2.324 group: XH-O tags: "SH-O,scaling1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.09 sulfane ... N-methylacetamide 2.00 curve: 2.09 curve_name: sulfane ... N-methylacetamide curve_x: 2.00 shortname: 2.09_2.00_sulfane--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.09_200 reference_value: -0.924 group: XH-O tags: "SH-O,scaling2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10 sulfane ... phosphoryl chloride 0.80 curve: 2.10 curve_name: sulfane ... phosphoryl chloride curve_x: 0.80 shortname: 2.10_0.80_sulfane--POCl3 geometry: NCIA_HB300SPXx10:2.10_080 reference_value: -0.230 group: XH-O tags: "SH-O,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10 sulfane ... phosphoryl chloride 0.85 curve: 2.10 curve_name: sulfane ... phosphoryl chloride curve_x: 0.85 shortname: 2.10_0.85_sulfane--POCl3 geometry: NCIA_HB300SPXx10:2.10_085 reference_value: -1.744 group: XH-O tags: "SH-O,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10 sulfane ... phosphoryl chloride 0.90 curve: 2.10 curve_name: sulfane ... phosphoryl chloride curve_x: 0.90 shortname: 2.10_0.90_sulfane--POCl3 geometry: NCIA_HB300SPXx10:2.10_090 reference_value: -2.608 group: XH-O tags: "SH-O,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10 sulfane ... phosphoryl chloride 0.95 curve: 2.10 curve_name: sulfane ... phosphoryl chloride curve_x: 0.95 shortname: 2.10_0.95_sulfane--POCl3 geometry: NCIA_HB300SPXx10:2.10_095 reference_value: -3.036 group: XH-O tags: "SH-O,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10 sulfane ... phosphoryl chloride 1.00 curve: 2.10 curve_name: sulfane ... phosphoryl chloride curve_x: 1.00 shortname: 2.10_1.00_sulfane--POCl3 geometry: NCIA_HB300SPXx10:2.10_100 reference_value: -3.180 group: XH-O tags: "SH-O,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10 sulfane ... phosphoryl chloride 1.05 curve: 2.10 curve_name: sulfane ... phosphoryl chloride curve_x: 1.05 shortname: 2.10_1.05_sulfane--POCl3 geometry: NCIA_HB300SPXx10:2.10_105 reference_value: -3.144 group: XH-O tags: "SH-O,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10 sulfane ... phosphoryl chloride 1.10 curve: 2.10 curve_name: sulfane ... phosphoryl chloride curve_x: 1.10 shortname: 2.10_1.10_sulfane--POCl3 geometry: NCIA_HB300SPXx10:2.10_110 reference_value: -3.002 group: XH-O tags: "SH-O,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10 sulfane ... phosphoryl chloride 1.25 curve: 2.10 curve_name: sulfane ... phosphoryl chloride curve_x: 1.25 shortname: 2.10_1.25_sulfane--POCl3 geometry: NCIA_HB300SPXx10:2.10_125 reference_value: -2.343 group: XH-O tags: "SH-O,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10 sulfane ... phosphoryl chloride 1.50 curve: 2.10 curve_name: sulfane ... phosphoryl chloride curve_x: 1.50 shortname: 2.10_1.50_sulfane--POCl3 geometry: NCIA_HB300SPXx10:2.10_150 reference_value: -1.372 group: XH-O tags: "SH-O,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.10 sulfane ... phosphoryl chloride 2.00 curve: 2.10 curve_name: sulfane ... phosphoryl chloride curve_x: 2.00 shortname: 2.10_2.00_sulfane--POCl3 geometry: NCIA_HB300SPXx10:2.10_200 reference_value: -0.499 group: XH-O tags: "SH-O,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11 sulfane ... trimethylphosphite 0.80 curve: 2.11 curve_name: sulfane ... trimethylphosphite curve_x: 0.80 shortname: 2.11_0.80_sulfane--trimethylphosphite geometry: NCIA_HB300SPXx10:2.11_080 reference_value: 0.034 group: XH-O tags: "SH-O,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11 sulfane ... trimethylphosphite 0.85 curve: 2.11 curve_name: sulfane ... trimethylphosphite curve_x: 0.85 shortname: 2.11_0.85_sulfane--trimethylphosphite geometry: NCIA_HB300SPXx10:2.11_085 reference_value: -1.695 group: XH-O tags: "SH-O,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11 sulfane ... trimethylphosphite 0.90 curve: 2.11 curve_name: sulfane ... trimethylphosphite curve_x: 0.90 shortname: 2.11_0.90_sulfane--trimethylphosphite geometry: NCIA_HB300SPXx10:2.11_090 reference_value: -2.661 group: XH-O tags: "SH-O,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11 sulfane ... trimethylphosphite 0.95 curve: 2.11 curve_name: sulfane ... trimethylphosphite curve_x: 0.95 shortname: 2.11_0.95_sulfane--trimethylphosphite geometry: NCIA_HB300SPXx10:2.11_095 reference_value: -3.124 group: XH-O tags: "SH-O,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11 sulfane ... trimethylphosphite 1.00 curve: 2.11 curve_name: sulfane ... trimethylphosphite curve_x: 1.00 shortname: 2.11_1.00_sulfane--trimethylphosphite geometry: NCIA_HB300SPXx10:2.11_100 reference_value: -3.265 group: XH-O tags: "SH-O,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11 sulfane ... trimethylphosphite 1.05 curve: 2.11 curve_name: sulfane ... trimethylphosphite curve_x: 1.05 shortname: 2.11_1.05_sulfane--trimethylphosphite geometry: NCIA_HB300SPXx10:2.11_105 reference_value: -3.208 group: XH-O tags: "SH-O,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11 sulfane ... trimethylphosphite 1.10 curve: 2.11 curve_name: sulfane ... trimethylphosphite curve_x: 1.10 shortname: 2.11_1.10_sulfane--trimethylphosphite geometry: NCIA_HB300SPXx10:2.11_110 reference_value: -3.036 group: XH-O tags: "SH-O,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11 sulfane ... trimethylphosphite 1.25 curve: 2.11 curve_name: sulfane ... trimethylphosphite curve_x: 1.25 shortname: 2.11_1.25_sulfane--trimethylphosphite geometry: NCIA_HB300SPXx10:2.11_125 reference_value: -2.288 group: XH-O tags: "SH-O,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11 sulfane ... trimethylphosphite 1.50 curve: 2.11 curve_name: sulfane ... trimethylphosphite curve_x: 1.50 shortname: 2.11_1.50_sulfane--trimethylphosphite geometry: NCIA_HB300SPXx10:2.11_150 reference_value: -1.225 group: XH-O tags: "SH-O,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.11 sulfane ... trimethylphosphite 2.00 curve: 2.11 curve_name: sulfane ... trimethylphosphite curve_x: 2.00 shortname: 2.11_2.00_sulfane--trimethylphosphite geometry: NCIA_HB300SPXx10:2.11_200 reference_value: -0.330 group: XH-O tags: "SH-O,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12 hydrogenfluoride ... acetamide 0.80 curve: 2.12 curve_name: hydrogenfluoride ... acetamide curve_x: 0.80 shortname: 2.12_0.80_hydrogenfluoride--acetamide geometry: NCIA_HB300SPXx10:2.12_080 reference_value: -8.801 group: XH-O tags: "FH-O,scaling0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12 hydrogenfluoride ... acetamide 0.85 curve: 2.12 curve_name: hydrogenfluoride ... acetamide curve_x: 0.85 shortname: 2.12_0.85_hydrogenfluoride--acetamide geometry: NCIA_HB300SPXx10:2.12_085 reference_value: -12.577 group: XH-O tags: "FH-O,scaling0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12 hydrogenfluoride ... acetamide 0.90 curve: 2.12 curve_name: hydrogenfluoride ... acetamide curve_x: 0.90 shortname: 2.12_0.90_hydrogenfluoride--acetamide geometry: NCIA_HB300SPXx10:2.12_090 reference_value: -14.736 group: XH-O tags: "FH-O,scaling0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12 hydrogenfluoride ... acetamide 0.95 curve: 2.12 curve_name: hydrogenfluoride ... acetamide curve_x: 0.95 shortname: 2.12_0.95_hydrogenfluoride--acetamide geometry: NCIA_HB300SPXx10:2.12_095 reference_value: -15.786 group: XH-O tags: "FH-O,scaling0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12 hydrogenfluoride ... acetamide 1.00 curve: 2.12 curve_name: hydrogenfluoride ... acetamide curve_x: 1.00 shortname: 2.12_1.00_hydrogenfluoride--acetamide geometry: NCIA_HB300SPXx10:2.12_100 reference_value: -16.077 group: XH-O tags: "FH-O,scaling1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12 hydrogenfluoride ... acetamide 1.05 curve: 2.12 curve_name: hydrogenfluoride ... acetamide curve_x: 1.05 shortname: 2.12_1.05_hydrogenfluoride--acetamide geometry: NCIA_HB300SPXx10:2.12_105 reference_value: -15.860 group: XH-O tags: "FH-O,scaling1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12 hydrogenfluoride ... acetamide 1.10 curve: 2.12 curve_name: hydrogenfluoride ... acetamide curve_x: 1.10 shortname: 2.12_1.10_hydrogenfluoride--acetamide geometry: NCIA_HB300SPXx10:2.12_110 reference_value: -15.310 group: XH-O tags: "FH-O,scaling1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12 hydrogenfluoride ... acetamide 1.25 curve: 2.12 curve_name: hydrogenfluoride ... acetamide curve_x: 1.25 shortname: 2.12_1.25_hydrogenfluoride--acetamide geometry: NCIA_HB300SPXx10:2.12_125 reference_value: -12.744 group: XH-O tags: "FH-O,scaling1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12 hydrogenfluoride ... acetamide 1.50 curve: 2.12 curve_name: hydrogenfluoride ... acetamide curve_x: 1.50 shortname: 2.12_1.50_hydrogenfluoride--acetamide geometry: NCIA_HB300SPXx10:2.12_150 reference_value: -8.336 group: XH-O tags: "FH-O,scaling1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.12 hydrogenfluoride ... acetamide 2.00 curve: 2.12 curve_name: hydrogenfluoride ... acetamide curve_x: 2.00 shortname: 2.12_2.00_hydrogenfluoride--acetamide geometry: NCIA_HB300SPXx10:2.12_200 reference_value: -3.274 group: XH-O tags: "FH-O,scaling2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13 hydrogenfluoride ... acetic acid 0.80 curve: 2.13 curve_name: hydrogenfluoride ... acetic acid curve_x: 0.80 shortname: 2.13_0.80_hydrogenfluoride--aceticacid geometry: NCIA_HB300SPXx10:2.13_080 reference_value: -6.366 group: XH-O tags: "FH-O,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13 hydrogenfluoride ... acetic acid 0.85 curve: 2.13 curve_name: hydrogenfluoride ... acetic acid curve_x: 0.85 shortname: 2.13_0.85_hydrogenfluoride--aceticacid geometry: NCIA_HB300SPXx10:2.13_085 reference_value: -10.150 group: XH-O tags: "FH-O,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13 hydrogenfluoride ... acetic acid 0.90 curve: 2.13 curve_name: hydrogenfluoride ... acetic acid curve_x: 0.90 shortname: 2.13_0.90_hydrogenfluoride--aceticacid geometry: NCIA_HB300SPXx10:2.13_090 reference_value: -12.326 group: XH-O tags: "FH-O,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13 hydrogenfluoride ... acetic acid 0.95 curve: 2.13 curve_name: hydrogenfluoride ... acetic acid curve_x: 0.95 shortname: 2.13_0.95_hydrogenfluoride--aceticacid geometry: NCIA_HB300SPXx10:2.13_095 reference_value: -13.393 group: XH-O tags: "FH-O,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13 hydrogenfluoride ... acetic acid 1.00 curve: 2.13 curve_name: hydrogenfluoride ... acetic acid curve_x: 1.00 shortname: 2.13_1.00_hydrogenfluoride--aceticacid geometry: NCIA_HB300SPXx10:2.13_100 reference_value: -13.704 group: XH-O tags: "FH-O,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13 hydrogenfluoride ... acetic acid 1.05 curve: 2.13 curve_name: hydrogenfluoride ... acetic acid curve_x: 1.05 shortname: 2.13_1.05_hydrogenfluoride--aceticacid geometry: NCIA_HB300SPXx10:2.13_105 reference_value: -13.508 group: XH-O tags: "FH-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13 hydrogenfluoride ... acetic acid 1.10 curve: 2.13 curve_name: hydrogenfluoride ... acetic acid curve_x: 1.10 shortname: 2.13_1.10_hydrogenfluoride--aceticacid geometry: NCIA_HB300SPXx10:2.13_110 reference_value: -12.984 group: XH-O tags: "FH-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13 hydrogenfluoride ... acetic acid 1.25 curve: 2.13 curve_name: hydrogenfluoride ... acetic acid curve_x: 1.25 shortname: 2.13_1.25_hydrogenfluoride--aceticacid geometry: NCIA_HB300SPXx10:2.13_125 reference_value: -10.528 group: XH-O tags: "FH-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13 hydrogenfluoride ... acetic acid 1.50 curve: 2.13 curve_name: hydrogenfluoride ... acetic acid curve_x: 1.50 shortname: 2.13_1.50_hydrogenfluoride--aceticacid geometry: NCIA_HB300SPXx10:2.13_150 reference_value: -6.393 group: XH-O tags: "FH-O,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.13 hydrogenfluoride ... acetic acid 2.00 curve: 2.13 curve_name: hydrogenfluoride ... acetic acid curve_x: 2.00 shortname: 2.13_2.00_hydrogenfluoride--aceticacid geometry: NCIA_HB300SPXx10:2.13_200 reference_value: -1.982 group: XH-O tags: "FH-O,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.14 hydrogenfluoride ... acetone 0.80 curve: 2.14 curve_name: hydrogenfluoride ... acetone curve_x: 0.80 shortname: 2.14_0.80_hydrogenfluoride--acetone geometry: NCIA_HB300SPXx10:2.14_080 reference_value: -5.064 group: XH-O tags: "FH-O,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.14 hydrogenfluoride ... acetone 0.85 curve: 2.14 curve_name: hydrogenfluoride ... acetone curve_x: 0.85 shortname: 2.14_0.85_hydrogenfluoride--acetone geometry: NCIA_HB300SPXx10:2.14_085 reference_value: -8.289 group: XH-O tags: "FH-O,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.14 hydrogenfluoride ... acetone 0.90 curve: 2.14 curve_name: hydrogenfluoride ... acetone curve_x: 0.90 shortname: 2.14_0.90_hydrogenfluoride--acetone geometry: NCIA_HB300SPXx10:2.14_090 reference_value: -10.148 group: XH-O tags: "FH-O,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.14 hydrogenfluoride ... acetone 0.95 curve: 2.14 curve_name: hydrogenfluoride ... acetone curve_x: 0.95 shortname: 2.14_0.95_hydrogenfluoride--acetone geometry: NCIA_HB300SPXx10:2.14_095 reference_value: -11.077 group: XH-O tags: "FH-O,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.14 hydrogenfluoride ... acetone 1.00 curve: 2.14 curve_name: hydrogenfluoride ... acetone curve_x: 1.00 shortname: 2.14_1.00_hydrogenfluoride--acetone geometry: NCIA_HB300SPXx10:2.14_100 reference_value: -11.378 group: XH-O tags: "FH-O,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.14 hydrogenfluoride ... acetone 1.05 curve: 2.14 curve_name: hydrogenfluoride ... acetone curve_x: 1.05 shortname: 2.14_1.05_hydrogenfluoride--acetone geometry: NCIA_HB300SPXx10:2.14_105 reference_value: -11.264 group: XH-O tags: "FH-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.14 hydrogenfluoride ... acetone 1.10 curve: 2.14 curve_name: hydrogenfluoride ... acetone curve_x: 1.10 shortname: 2.14_1.10_hydrogenfluoride--acetone geometry: NCIA_HB300SPXx10:2.14_110 reference_value: -10.886 group: XH-O tags: "FH-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.14 hydrogenfluoride ... acetone 1.25 curve: 2.14 curve_name: hydrogenfluoride ... acetone curve_x: 1.25 shortname: 2.14_1.25_hydrogenfluoride--acetone geometry: NCIA_HB300SPXx10:2.14_125 reference_value: -9.051 group: XH-O tags: "FH-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.14 hydrogenfluoride ... acetone 1.50 curve: 2.14 curve_name: hydrogenfluoride ... acetone curve_x: 1.50 shortname: 2.14_1.50_hydrogenfluoride--acetone geometry: NCIA_HB300SPXx10:2.14_150 reference_value: -5.952 group: XH-O tags: "FH-O,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.14 hydrogenfluoride ... acetone 2.00 curve: 2.14 curve_name: hydrogenfluoride ... acetone curve_x: 2.00 shortname: 2.14_2.00_hydrogenfluoride--acetone geometry: NCIA_HB300SPXx10:2.14_200 reference_value: -2.514 group: XH-O tags: "FH-O,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.15 hydrogenfluoride ... bromic acid 0.80 curve: 2.15 curve_name: hydrogenfluoride ... bromic acid curve_x: 0.80 shortname: 2.15_0.80_hydrogenfluoride--bromicacid geometry: NCIA_HB300SPXx10:2.15_080 reference_value: -0.823 group: XH-O tags: "FH-O,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.15 hydrogenfluoride ... bromic acid 0.85 curve: 2.15 curve_name: hydrogenfluoride ... bromic acid curve_x: 0.85 shortname: 2.15_0.85_hydrogenfluoride--bromicacid geometry: NCIA_HB300SPXx10:2.15_085 reference_value: -3.284 group: XH-O tags: "FH-O,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.15 hydrogenfluoride ... bromic acid 0.90 curve: 2.15 curve_name: hydrogenfluoride ... bromic acid curve_x: 0.90 shortname: 2.15_0.90_hydrogenfluoride--bromicacid geometry: NCIA_HB300SPXx10:2.15_090 reference_value: -4.675 group: XH-O tags: "FH-O,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.15 hydrogenfluoride ... bromic acid 0.95 curve: 2.15 curve_name: hydrogenfluoride ... bromic acid curve_x: 0.95 shortname: 2.15_0.95_hydrogenfluoride--bromicacid geometry: NCIA_HB300SPXx10:2.15_095 reference_value: -5.353 group: XH-O tags: "FH-O,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.15 hydrogenfluoride ... bromic acid 1.00 curve: 2.15 curve_name: hydrogenfluoride ... bromic acid curve_x: 1.00 shortname: 2.15_1.00_hydrogenfluoride--bromicacid geometry: NCIA_HB300SPXx10:2.15_100 reference_value: -5.563 group: XH-O tags: "FH-O,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.15 hydrogenfluoride ... bromic acid 1.05 curve: 2.15 curve_name: hydrogenfluoride ... bromic acid curve_x: 1.05 shortname: 2.15_1.05_hydrogenfluoride--bromicacid geometry: NCIA_HB300SPXx10:2.15_105 reference_value: -5.476 group: XH-O tags: "FH-O,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.15 hydrogenfluoride ... bromic acid 1.10 curve: 2.15 curve_name: hydrogenfluoride ... bromic acid curve_x: 1.10 shortname: 2.15_1.10_hydrogenfluoride--bromicacid geometry: NCIA_HB300SPXx10:2.15_110 reference_value: -5.210 group: XH-O tags: "FH-O,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.15 hydrogenfluoride ... bromic acid 1.25 curve: 2.15 curve_name: hydrogenfluoride ... bromic acid curve_x: 1.25 shortname: 2.15_1.25_hydrogenfluoride--bromicacid geometry: NCIA_HB300SPXx10:2.15_125 reference_value: -3.998 group: XH-O tags: "FH-O,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.15 hydrogenfluoride ... bromic acid 1.50 curve: 2.15 curve_name: hydrogenfluoride ... bromic acid curve_x: 1.50 shortname: 2.15_1.50_hydrogenfluoride--bromicacid geometry: NCIA_HB300SPXx10:2.15_150 reference_value: -2.166 group: XH-O tags: "FH-O,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.15 hydrogenfluoride ... bromic acid 2.00 curve: 2.15 curve_name: hydrogenfluoride ... bromic acid curve_x: 2.00 shortname: 2.15_2.00_hydrogenfluoride--bromicacid geometry: NCIA_HB300SPXx10:2.15_200 reference_value: -0.519 group: XH-O tags: "FH-O,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.16 hydrogenfluoride ... dimethylsulfone 0.80 curve: 2.16 curve_name: hydrogenfluoride ... dimethylsulfone curve_x: 0.80 shortname: 2.16_0.80_hydrogenfluoride--dimethylsulfone geometry: NCIA_HB300SPXx10:2.16_080 reference_value: -4.919 group: XH-O tags: "FH-O,scaling0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.16 hydrogenfluoride ... dimethylsulfone 0.85 curve: 2.16 curve_name: hydrogenfluoride ... dimethylsulfone curve_x: 0.85 shortname: 2.16_0.85_hydrogenfluoride--dimethylsulfone geometry: NCIA_HB300SPXx10:2.16_085 reference_value: -8.118 group: XH-O tags: "FH-O,scaling0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.16 hydrogenfluoride ... dimethylsulfone 0.90 curve: 2.16 curve_name: hydrogenfluoride ... dimethylsulfone curve_x: 0.90 shortname: 2.16_0.90_hydrogenfluoride--dimethylsulfone geometry: NCIA_HB300SPXx10:2.16_090 reference_value: -9.969 group: XH-O tags: "FH-O,scaling0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.16 hydrogenfluoride ... dimethylsulfone 0.95 curve: 2.16 curve_name: hydrogenfluoride ... dimethylsulfone curve_x: 0.95 shortname: 2.16_0.95_hydrogenfluoride--dimethylsulfone geometry: NCIA_HB300SPXx10:2.16_095 reference_value: -10.893 group: XH-O tags: "FH-O,scaling0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.16 hydrogenfluoride ... dimethylsulfone 1.00 curve: 2.16 curve_name: hydrogenfluoride ... dimethylsulfone curve_x: 1.00 shortname: 2.16_1.00_hydrogenfluoride--dimethylsulfone geometry: NCIA_HB300SPXx10:2.16_100 reference_value: -11.186 group: XH-O tags: "FH-O,scaling1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.16 hydrogenfluoride ... dimethylsulfone 1.05 curve: 2.16 curve_name: hydrogenfluoride ... dimethylsulfone curve_x: 1.05 shortname: 2.16_1.05_hydrogenfluoride--dimethylsulfone geometry: NCIA_HB300SPXx10:2.16_105 reference_value: -11.061 group: XH-O tags: "FH-O,scaling1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.16 hydrogenfluoride ... dimethylsulfone 1.10 curve: 2.16 curve_name: hydrogenfluoride ... dimethylsulfone curve_x: 1.10 shortname: 2.16_1.10_hydrogenfluoride--dimethylsulfone geometry: NCIA_HB300SPXx10:2.16_110 reference_value: -10.666 group: XH-O tags: "FH-O,scaling1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.16 hydrogenfluoride ... dimethylsulfone 1.25 curve: 2.16 curve_name: hydrogenfluoride ... dimethylsulfone curve_x: 1.25 shortname: 2.16_1.25_hydrogenfluoride--dimethylsulfone geometry: NCIA_HB300SPXx10:2.16_125 reference_value: -8.765 group: XH-O tags: "FH-O,scaling1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.16 hydrogenfluoride ... dimethylsulfone 1.50 curve: 2.16 curve_name: hydrogenfluoride ... dimethylsulfone curve_x: 1.50 shortname: 2.16_1.50_hydrogenfluoride--dimethylsulfone geometry: NCIA_HB300SPXx10:2.16_150 reference_value: -5.554 group: XH-O tags: "FH-O,scaling1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.16 hydrogenfluoride ... dimethylsulfone 2.00 curve: 2.16 curve_name: hydrogenfluoride ... dimethylsulfone curve_x: 2.00 shortname: 2.16_2.00_hydrogenfluoride--dimethylsulfone geometry: NCIA_HB300SPXx10:2.16_200 reference_value: -2.028 group: XH-O tags: "FH-O,scaling2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.17 hydrogenfluoride ... nitromethane 0.80 curve: 2.17 curve_name: hydrogenfluoride ... nitromethane curve_x: 0.80 shortname: 2.17_0.80_hydrogenfluoride--nitromethane geometry: NCIA_HB300SPXx10:2.17_080 reference_value: -2.524 group: XH-O tags: "FH-O,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.17 hydrogenfluoride ... nitromethane 0.85 curve: 2.17 curve_name: hydrogenfluoride ... nitromethane curve_x: 0.85 shortname: 2.17_0.85_hydrogenfluoride--nitromethane geometry: NCIA_HB300SPXx10:2.17_085 reference_value: -4.889 group: XH-O tags: "FH-O,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.17 hydrogenfluoride ... nitromethane 0.90 curve: 2.17 curve_name: hydrogenfluoride ... nitromethane curve_x: 0.90 shortname: 2.17_0.90_hydrogenfluoride--nitromethane geometry: NCIA_HB300SPXx10:2.17_090 reference_value: -6.234 group: XH-O tags: "FH-O,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.17 hydrogenfluoride ... nitromethane 0.95 curve: 2.17 curve_name: hydrogenfluoride ... nitromethane curve_x: 0.95 shortname: 2.17_0.95_hydrogenfluoride--nitromethane geometry: NCIA_HB300SPXx10:2.17_095 reference_value: -6.899 group: XH-O tags: "FH-O,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.17 hydrogenfluoride ... nitromethane 1.00 curve: 2.17 curve_name: hydrogenfluoride ... nitromethane curve_x: 1.00 shortname: 2.17_1.00_hydrogenfluoride--nitromethane geometry: NCIA_HB300SPXx10:2.17_100 reference_value: -7.116 group: XH-O tags: "FH-O,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.17 hydrogenfluoride ... nitromethane 1.05 curve: 2.17 curve_name: hydrogenfluoride ... nitromethane curve_x: 1.05 shortname: 2.17_1.05_hydrogenfluoride--nitromethane geometry: NCIA_HB300SPXx10:2.17_105 reference_value: -7.048 group: XH-O tags: "FH-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.17 hydrogenfluoride ... nitromethane 1.10 curve: 2.17 curve_name: hydrogenfluoride ... nitromethane curve_x: 1.10 shortname: 2.17_1.10_hydrogenfluoride--nitromethane geometry: NCIA_HB300SPXx10:2.17_110 reference_value: -6.801 group: XH-O tags: "FH-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.17 hydrogenfluoride ... nitromethane 1.25 curve: 2.17 curve_name: hydrogenfluoride ... nitromethane curve_x: 1.25 shortname: 2.17_1.25_hydrogenfluoride--nitromethane geometry: NCIA_HB300SPXx10:2.17_125 reference_value: -5.637 group: XH-O tags: "FH-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.17 hydrogenfluoride ... nitromethane 1.50 curve: 2.17 curve_name: hydrogenfluoride ... nitromethane curve_x: 1.50 shortname: 2.17_1.50_hydrogenfluoride--nitromethane geometry: NCIA_HB300SPXx10:2.17_150 reference_value: -3.780 group: XH-O tags: "FH-O,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.17 hydrogenfluoride ... nitromethane 2.00 curve: 2.17 curve_name: hydrogenfluoride ... nitromethane curve_x: 2.00 shortname: 2.17_2.00_hydrogenfluoride--nitromethane geometry: NCIA_HB300SPXx10:2.17_200 reference_value: -1.820 group: XH-O tags: "FH-O,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.18 hydrogenfluoride ... N-methylacetamide 0.80 curve: 2.18 curve_name: hydrogenfluoride ... N-methylacetamide curve_x: 0.80 shortname: 2.18_0.80_hydrogenfluoride--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.18_080 reference_value: -7.372 group: XH-O tags: "FH-O,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.18 hydrogenfluoride ... N-methylacetamide 0.85 curve: 2.18 curve_name: hydrogenfluoride ... N-methylacetamide curve_x: 0.85 shortname: 2.18_0.85_hydrogenfluoride--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.18_085 reference_value: -10.894 group: XH-O tags: "FH-O,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.18 hydrogenfluoride ... N-methylacetamide 0.90 curve: 2.18 curve_name: hydrogenfluoride ... N-methylacetamide curve_x: 0.90 shortname: 2.18_0.90_hydrogenfluoride--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.18_090 reference_value: -12.919 group: XH-O tags: "FH-O,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.18 hydrogenfluoride ... N-methylacetamide 0.95 curve: 2.18 curve_name: hydrogenfluoride ... N-methylacetamide curve_x: 0.95 shortname: 2.18_0.95_hydrogenfluoride--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.18_095 reference_value: -13.920 group: XH-O tags: "FH-O,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.18 hydrogenfluoride ... N-methylacetamide 1.00 curve: 2.18 curve_name: hydrogenfluoride ... N-methylacetamide curve_x: 1.00 shortname: 2.18_1.00_hydrogenfluoride--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.18_100 reference_value: -14.227 group: XH-O tags: "FH-O,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.18 hydrogenfluoride ... N-methylacetamide 1.05 curve: 2.18 curve_name: hydrogenfluoride ... N-methylacetamide curve_x: 1.05 shortname: 2.18_1.05_hydrogenfluoride--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.18_105 reference_value: -14.073 group: XH-O tags: "FH-O,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.18 hydrogenfluoride ... N-methylacetamide 1.10 curve: 2.18 curve_name: hydrogenfluoride ... N-methylacetamide curve_x: 1.10 shortname: 2.18_1.10_hydrogenfluoride--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.18_110 reference_value: -13.621 group: XH-O tags: "FH-O,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.18 hydrogenfluoride ... N-methylacetamide 1.25 curve: 2.18 curve_name: hydrogenfluoride ... N-methylacetamide curve_x: 1.25 shortname: 2.18_1.25_hydrogenfluoride--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.18_125 reference_value: -11.459 group: XH-O tags: "FH-O,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.18 hydrogenfluoride ... N-methylacetamide 1.50 curve: 2.18 curve_name: hydrogenfluoride ... N-methylacetamide curve_x: 1.50 shortname: 2.18_1.50_hydrogenfluoride--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.18_150 reference_value: -7.764 group: XH-O tags: "FH-O,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.18 hydrogenfluoride ... N-methylacetamide 2.00 curve: 2.18 curve_name: hydrogenfluoride ... N-methylacetamide curve_x: 2.00 shortname: 2.18_2.00_hydrogenfluoride--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.18_200 reference_value: -3.502 group: XH-O tags: "FH-O,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.19 hydrogenfluoride ... phosphoric acid 0.80 curve: 2.19 curve_name: hydrogenfluoride ... phosphoric acid curve_x: 0.80 shortname: 2.19_0.80_hydrogenfluoride--phosphoricacid geometry: NCIA_HB300SPXx10:2.19_080 reference_value: -3.143 group: XH-O tags: "FH-O,scaling0.80,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.19 hydrogenfluoride ... phosphoric acid 0.85 curve: 2.19 curve_name: hydrogenfluoride ... phosphoric acid curve_x: 0.85 shortname: 2.19_0.85_hydrogenfluoride--phosphoricacid geometry: NCIA_HB300SPXx10:2.19_085 reference_value: -6.249 group: XH-O tags: "FH-O,scaling0.85,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.19 hydrogenfluoride ... phosphoric acid 0.90 curve: 2.19 curve_name: hydrogenfluoride ... phosphoric acid curve_x: 0.90 shortname: 2.19_0.90_hydrogenfluoride--phosphoricacid geometry: NCIA_HB300SPXx10:2.19_090 reference_value: -8.032 group: XH-O tags: "FH-O,scaling0.90,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.19 hydrogenfluoride ... phosphoric acid 0.95 curve: 2.19 curve_name: hydrogenfluoride ... phosphoric acid curve_x: 0.95 shortname: 2.19_0.95_hydrogenfluoride--phosphoricacid geometry: NCIA_HB300SPXx10:2.19_095 reference_value: -8.906 group: XH-O tags: "FH-O,scaling0.95,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.19 hydrogenfluoride ... phosphoric acid 1.00 curve: 2.19 curve_name: hydrogenfluoride ... phosphoric acid curve_x: 1.00 shortname: 2.19_1.00_hydrogenfluoride--phosphoricacid geometry: NCIA_HB300SPXx10:2.19_100 reference_value: -9.159 group: XH-O tags: "FH-O,scaling1.00,equilibrium,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.19 hydrogenfluoride ... phosphoric acid 1.05 curve: 2.19 curve_name: hydrogenfluoride ... phosphoric acid curve_x: 1.05 shortname: 2.19_1.05_hydrogenfluoride--phosphoricacid geometry: NCIA_HB300SPXx10:2.19_105 reference_value: -9.001 group: XH-O tags: "FH-O,scaling1.05,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.19 hydrogenfluoride ... phosphoric acid 1.10 curve: 2.19 curve_name: hydrogenfluoride ... phosphoric acid curve_x: 1.10 shortname: 2.19_1.10_hydrogenfluoride--phosphoricacid geometry: NCIA_HB300SPXx10:2.19_110 reference_value: -8.578 group: XH-O tags: "FH-O,scaling1.10,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.19 hydrogenfluoride ... phosphoric acid 1.25 curve: 2.19 curve_name: hydrogenfluoride ... phosphoric acid curve_x: 1.25 shortname: 2.19_1.25_hydrogenfluoride--phosphoricacid geometry: NCIA_HB300SPXx10:2.19_125 reference_value: -6.623 group: XH-O tags: "FH-O,scaling1.25,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.19 hydrogenfluoride ... phosphoric acid 1.50 curve: 2.19 curve_name: hydrogenfluoride ... phosphoric acid curve_x: 1.50 shortname: 2.19_1.50_hydrogenfluoride--phosphoricacid geometry: NCIA_HB300SPXx10:2.19_150 reference_value: -3.459 group: XH-O tags: "FH-O,scaling1.50,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.19 hydrogenfluoride ... phosphoric acid 2.00 curve: 2.19 curve_name: hydrogenfluoride ... phosphoric acid curve_x: 2.00 shortname: 2.19_2.00_hydrogenfluoride--phosphoricacid geometry: NCIA_HB300SPXx10:2.19_200 reference_value: -0.456 group: XH-O tags: "FH-O,scaling2.00,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.20 hydrogenfluoride ... sulfur dioxide 0.80 curve: 2.20 curve_name: hydrogenfluoride ... sulfur dioxide curve_x: 0.80 shortname: 2.20_0.80_hydrogenfluoride--SO2 geometry: NCIA_HB300SPXx10:2.20_080 reference_value: -0.370 group: XH-O tags: "FH-O,scaling0.80,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.20 hydrogenfluoride ... sulfur dioxide 0.85 curve: 2.20 curve_name: hydrogenfluoride ... sulfur dioxide curve_x: 0.85 shortname: 2.20_0.85_hydrogenfluoride--SO2 geometry: NCIA_HB300SPXx10:2.20_085 reference_value: -2.475 group: XH-O tags: "FH-O,scaling0.85,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.20 hydrogenfluoride ... sulfur dioxide 0.90 curve: 2.20 curve_name: hydrogenfluoride ... sulfur dioxide curve_x: 0.90 shortname: 2.20_0.90_hydrogenfluoride--SO2 geometry: NCIA_HB300SPXx10:2.20_090 reference_value: -3.684 group: XH-O tags: "FH-O,scaling0.90,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.20 hydrogenfluoride ... sulfur dioxide 0.95 curve: 2.20 curve_name: hydrogenfluoride ... sulfur dioxide curve_x: 0.95 shortname: 2.20_0.95_hydrogenfluoride--SO2 geometry: NCIA_HB300SPXx10:2.20_095 reference_value: -4.299 group: XH-O tags: "FH-O,scaling0.95,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.20 hydrogenfluoride ... sulfur dioxide 1.00 curve: 2.20 curve_name: hydrogenfluoride ... sulfur dioxide curve_x: 1.00 shortname: 2.20_1.00_hydrogenfluoride--SO2 geometry: NCIA_HB300SPXx10:2.20_100 reference_value: -4.527 group: XH-O tags: "FH-O,scaling1.00,equilibrium,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.20 hydrogenfluoride ... sulfur dioxide 1.05 curve: 2.20 curve_name: hydrogenfluoride ... sulfur dioxide curve_x: 1.05 shortname: 2.20_1.05_hydrogenfluoride--SO2 geometry: NCIA_HB300SPXx10:2.20_105 reference_value: -4.511 group: XH-O tags: "FH-O,scaling1.05,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.20 hydrogenfluoride ... sulfur dioxide 1.10 curve: 2.20 curve_name: hydrogenfluoride ... sulfur dioxide curve_x: 1.10 shortname: 2.20_1.10_hydrogenfluoride--SO2 geometry: NCIA_HB300SPXx10:2.20_110 reference_value: -4.346 group: XH-O tags: "FH-O,scaling1.10,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.20 hydrogenfluoride ... sulfur dioxide 1.25 curve: 2.20 curve_name: hydrogenfluoride ... sulfur dioxide curve_x: 1.25 shortname: 2.20_1.25_hydrogenfluoride--SO2 geometry: NCIA_HB300SPXx10:2.20_125 reference_value: -3.509 group: XH-O tags: "FH-O,scaling1.25,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.20 hydrogenfluoride ... sulfur dioxide 1.50 curve: 2.20 curve_name: hydrogenfluoride ... sulfur dioxide curve_x: 1.50 shortname: 2.20_1.50_hydrogenfluoride--SO2 geometry: NCIA_HB300SPXx10:2.20_150 reference_value: -2.204 group: XH-O tags: "FH-O,scaling1.50,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.20 hydrogenfluoride ... sulfur dioxide 2.00 curve: 2.20 curve_name: hydrogenfluoride ... sulfur dioxide curve_x: 2.00 shortname: 2.20_2.00_hydrogenfluoride--SO2 geometry: NCIA_HB300SPXx10:2.20_200 reference_value: -0.945 group: XH-O tags: "FH-O,scaling2.00,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.21 hydrogenfluoride ... trimethylphosphate 0.80 curve: 2.21 curve_name: hydrogenfluoride ... trimethylphosphate curve_x: 0.80 shortname: 2.21_0.80_hydrogenfluoride--trimethylphosphate geometry: NCIA_HB300SPXx10:2.21_080 reference_value: -7.367 group: XH-O tags: "FH-O,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.21 hydrogenfluoride ... trimethylphosphate 0.85 curve: 2.21 curve_name: hydrogenfluoride ... trimethylphosphate curve_x: 0.85 shortname: 2.21_0.85_hydrogenfluoride--trimethylphosphate geometry: NCIA_HB300SPXx10:2.21_085 reference_value: -11.012 group: XH-O tags: "FH-O,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.21 hydrogenfluoride ... trimethylphosphate 0.90 curve: 2.21 curve_name: hydrogenfluoride ... trimethylphosphate curve_x: 0.90 shortname: 2.21_0.90_hydrogenfluoride--trimethylphosphate geometry: NCIA_HB300SPXx10:2.21_090 reference_value: -13.123 group: XH-O tags: "FH-O,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.21 hydrogenfluoride ... trimethylphosphate 0.95 curve: 2.21 curve_name: hydrogenfluoride ... trimethylphosphate curve_x: 0.95 shortname: 2.21_0.95_hydrogenfluoride--trimethylphosphate geometry: NCIA_HB300SPXx10:2.21_095 reference_value: -14.180 group: XH-O tags: "FH-O,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.21 hydrogenfluoride ... trimethylphosphate 1.00 curve: 2.21 curve_name: hydrogenfluoride ... trimethylphosphate curve_x: 1.00 shortname: 2.21_1.00_hydrogenfluoride--trimethylphosphate geometry: NCIA_HB300SPXx10:2.21_100 reference_value: -14.517 group: XH-O tags: "FH-O,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.21 hydrogenfluoride ... trimethylphosphate 1.05 curve: 2.21 curve_name: hydrogenfluoride ... trimethylphosphate curve_x: 1.05 shortname: 2.21_1.05_hydrogenfluoride--trimethylphosphate geometry: NCIA_HB300SPXx10:2.21_105 reference_value: -14.374 group: XH-O tags: "FH-O,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.21 hydrogenfluoride ... trimethylphosphate 1.10 curve: 2.21 curve_name: hydrogenfluoride ... trimethylphosphate curve_x: 1.10 shortname: 2.21_1.10_hydrogenfluoride--trimethylphosphate geometry: NCIA_HB300SPXx10:2.21_110 reference_value: -13.917 group: XH-O tags: "FH-O,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.21 hydrogenfluoride ... trimethylphosphate 1.25 curve: 2.21 curve_name: hydrogenfluoride ... trimethylphosphate curve_x: 1.25 shortname: 2.21_1.25_hydrogenfluoride--trimethylphosphate geometry: NCIA_HB300SPXx10:2.21_125 reference_value: -11.686 group: XH-O tags: "FH-O,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.21 hydrogenfluoride ... trimethylphosphate 1.50 curve: 2.21 curve_name: hydrogenfluoride ... trimethylphosphate curve_x: 1.50 shortname: 2.21_1.50_hydrogenfluoride--trimethylphosphate geometry: NCIA_HB300SPXx10:2.21_150 reference_value: -7.815 group: XH-O tags: "FH-O,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.21 hydrogenfluoride ... trimethylphosphate 2.00 curve: 2.21 curve_name: hydrogenfluoride ... trimethylphosphate curve_x: 2.00 shortname: 2.21_2.00_hydrogenfluoride--trimethylphosphate geometry: NCIA_HB300SPXx10:2.21_200 reference_value: -3.318 group: XH-O tags: "FH-O,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.22 hydrogenchloride ... acetamide 0.80 curve: 2.22 curve_name: hydrogenchloride ... acetamide curve_x: 0.80 shortname: 2.22_0.80_hydrogenchloride--acetamide geometry: NCIA_HB300SPXx10:2.22_080 reference_value: -6.832 group: XH-O tags: "ClH-O,scaling0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.22 hydrogenchloride ... acetamide 0.85 curve: 2.22 curve_name: hydrogenchloride ... acetamide curve_x: 0.85 shortname: 2.22_0.85_hydrogenchloride--acetamide geometry: NCIA_HB300SPXx10:2.22_085 reference_value: -9.336 group: XH-O tags: "ClH-O,scaling0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.22 hydrogenchloride ... acetamide 0.90 curve: 2.22 curve_name: hydrogenchloride ... acetamide curve_x: 0.90 shortname: 2.22_0.90_hydrogenchloride--acetamide geometry: NCIA_HB300SPXx10:2.22_090 reference_value: -10.797 group: XH-O tags: "ClH-O,scaling0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.22 hydrogenchloride ... acetamide 0.95 curve: 2.22 curve_name: hydrogenchloride ... acetamide curve_x: 0.95 shortname: 2.22_0.95_hydrogenchloride--acetamide geometry: NCIA_HB300SPXx10:2.22_095 reference_value: -11.538 group: XH-O tags: "ClH-O,scaling0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.22 hydrogenchloride ... acetamide 1.00 curve: 2.22 curve_name: hydrogenchloride ... acetamide curve_x: 1.00 shortname: 2.22_1.00_hydrogenchloride--acetamide geometry: NCIA_HB300SPXx10:2.22_100 reference_value: -11.776 group: XH-O tags: "ClH-O,scaling1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.22 hydrogenchloride ... acetamide 1.05 curve: 2.22 curve_name: hydrogenchloride ... acetamide curve_x: 1.05 shortname: 2.22_1.05_hydrogenchloride--acetamide geometry: NCIA_HB300SPXx10:2.22_105 reference_value: -11.670 group: XH-O tags: "ClH-O,scaling1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.22 hydrogenchloride ... acetamide 1.10 curve: 2.22 curve_name: hydrogenchloride ... acetamide curve_x: 1.10 shortname: 2.22_1.10_hydrogenchloride--acetamide geometry: NCIA_HB300SPXx10:2.22_110 reference_value: -11.329 group: XH-O tags: "ClH-O,scaling1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.22 hydrogenchloride ... acetamide 1.25 curve: 2.22 curve_name: hydrogenchloride ... acetamide curve_x: 1.25 shortname: 2.22_1.25_hydrogenchloride--acetamide geometry: NCIA_HB300SPXx10:2.22_125 reference_value: -9.616 group: XH-O tags: "ClH-O,scaling1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.22 hydrogenchloride ... acetamide 1.50 curve: 2.22 curve_name: hydrogenchloride ... acetamide curve_x: 1.50 shortname: 2.22_1.50_hydrogenchloride--acetamide geometry: NCIA_HB300SPXx10:2.22_150 reference_value: -6.476 group: XH-O tags: "ClH-O,scaling1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.22 hydrogenchloride ... acetamide 2.00 curve: 2.22 curve_name: hydrogenchloride ... acetamide curve_x: 2.00 shortname: 2.22_2.00_hydrogenchloride--acetamide geometry: NCIA_HB300SPXx10:2.22_200 reference_value: -2.637 group: XH-O tags: "ClH-O,scaling2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.23 hydrogenchloride ... dimethylether 0.80 curve: 2.23 curve_name: hydrogenchloride ... dimethylether curve_x: 0.80 shortname: 2.23_0.80_hydrogenchloride--dimethylether geometry: NCIA_HB300SPXx10:2.23_080 reference_value: -3.590 group: XH-O tags: "ClH-O,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.23 hydrogenchloride ... dimethylether 0.85 curve: 2.23 curve_name: hydrogenchloride ... dimethylether curve_x: 0.85 shortname: 2.23_0.85_hydrogenchloride--dimethylether geometry: NCIA_HB300SPXx10:2.23_085 reference_value: -5.702 group: XH-O tags: "ClH-O,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.23 hydrogenchloride ... dimethylether 0.90 curve: 2.23 curve_name: hydrogenchloride ... dimethylether curve_x: 0.90 shortname: 2.23_0.90_hydrogenchloride--dimethylether geometry: NCIA_HB300SPXx10:2.23_090 reference_value: -6.935 group: XH-O tags: "ClH-O,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.23 hydrogenchloride ... dimethylether 0.95 curve: 2.23 curve_name: hydrogenchloride ... dimethylether curve_x: 0.95 shortname: 2.23_0.95_hydrogenchloride--dimethylether geometry: NCIA_HB300SPXx10:2.23_095 reference_value: -7.556 group: XH-O tags: "ClH-O,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.23 hydrogenchloride ... dimethylether 1.00 curve: 2.23 curve_name: hydrogenchloride ... dimethylether curve_x: 1.00 shortname: 2.23_1.00_hydrogenchloride--dimethylether geometry: NCIA_HB300SPXx10:2.23_100 reference_value: -7.758 group: XH-O tags: "ClH-O,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.23 hydrogenchloride ... dimethylether 1.05 curve: 2.23 curve_name: hydrogenchloride ... dimethylether curve_x: 1.05 shortname: 2.23_1.05_hydrogenchloride--dimethylether geometry: NCIA_HB300SPXx10:2.23_105 reference_value: -7.678 group: XH-O tags: "ClH-O,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.23 hydrogenchloride ... dimethylether 1.10 curve: 2.23 curve_name: hydrogenchloride ... dimethylether curve_x: 1.10 shortname: 2.23_1.10_hydrogenchloride--dimethylether geometry: NCIA_HB300SPXx10:2.23_110 reference_value: -7.413 group: XH-O tags: "ClH-O,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.23 hydrogenchloride ... dimethylether 1.25 curve: 2.23 curve_name: hydrogenchloride ... dimethylether curve_x: 1.25 shortname: 2.23_1.25_hydrogenchloride--dimethylether geometry: NCIA_HB300SPXx10:2.23_125 reference_value: -6.119 group: XH-O tags: "ClH-O,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.23 hydrogenchloride ... dimethylether 1.50 curve: 2.23 curve_name: hydrogenchloride ... dimethylether curve_x: 1.50 shortname: 2.23_1.50_hydrogenchloride--dimethylether geometry: NCIA_HB300SPXx10:2.23_150 reference_value: -3.925 group: XH-O tags: "ClH-O,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.23 hydrogenchloride ... dimethylether 2.00 curve: 2.23 curve_name: hydrogenchloride ... dimethylether curve_x: 2.00 shortname: 2.23_2.00_hydrogenchloride--dimethylether geometry: NCIA_HB300SPXx10:2.23_200 reference_value: -1.556 group: XH-O tags: "ClH-O,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.24 hydrogenchloride ... dimethylsulfone 0.80 curve: 2.24 curve_name: hydrogenchloride ... dimethylsulfone curve_x: 0.80 shortname: 2.24_0.80_hydrogenchloride--dimethylsulfone geometry: NCIA_HB300SPXx10:2.24_080 reference_value: -3.245 group: XH-O tags: "ClH-O,scaling0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.24 hydrogenchloride ... dimethylsulfone 0.85 curve: 2.24 curve_name: hydrogenchloride ... dimethylsulfone curve_x: 0.85 shortname: 2.24_0.85_hydrogenchloride--dimethylsulfone geometry: NCIA_HB300SPXx10:2.24_085 reference_value: -5.477 group: XH-O tags: "ClH-O,scaling0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.24 hydrogenchloride ... dimethylsulfone 0.90 curve: 2.24 curve_name: hydrogenchloride ... dimethylsulfone curve_x: 0.90 shortname: 2.24_0.90_hydrogenchloride--dimethylsulfone geometry: NCIA_HB300SPXx10:2.24_090 reference_value: -6.815 group: XH-O tags: "ClH-O,scaling0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.24 hydrogenchloride ... dimethylsulfone 0.95 curve: 2.24 curve_name: hydrogenchloride ... dimethylsulfone curve_x: 0.95 shortname: 2.24_0.95_hydrogenchloride--dimethylsulfone geometry: NCIA_HB300SPXx10:2.24_095 reference_value: -7.518 group: XH-O tags: "ClH-O,scaling0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.24 hydrogenchloride ... dimethylsulfone 1.00 curve: 2.24 curve_name: hydrogenchloride ... dimethylsulfone curve_x: 1.00 shortname: 2.24_1.00_hydrogenchloride--dimethylsulfone geometry: NCIA_HB300SPXx10:2.24_100 reference_value: -7.777 group: XH-O tags: "ClH-O,scaling1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.24 hydrogenchloride ... dimethylsulfone 1.05 curve: 2.24 curve_name: hydrogenchloride ... dimethylsulfone curve_x: 1.05 shortname: 2.24_1.05_hydrogenchloride--dimethylsulfone geometry: NCIA_HB300SPXx10:2.24_105 reference_value: -7.731 group: XH-O tags: "ClH-O,scaling1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.24 hydrogenchloride ... dimethylsulfone 1.10 curve: 2.24 curve_name: hydrogenchloride ... dimethylsulfone curve_x: 1.10 shortname: 2.24_1.10_hydrogenchloride--dimethylsulfone geometry: NCIA_HB300SPXx10:2.24_110 reference_value: -7.485 group: XH-O tags: "ClH-O,scaling1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.24 hydrogenchloride ... dimethylsulfone 1.25 curve: 2.24 curve_name: hydrogenchloride ... dimethylsulfone curve_x: 1.25 shortname: 2.24_1.25_hydrogenchloride--dimethylsulfone geometry: NCIA_HB300SPXx10:2.24_125 reference_value: -6.180 group: XH-O tags: "ClH-O,scaling1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.24 hydrogenchloride ... dimethylsulfone 1.50 curve: 2.24 curve_name: hydrogenchloride ... dimethylsulfone curve_x: 1.50 shortname: 2.24_1.50_hydrogenchloride--dimethylsulfone geometry: NCIA_HB300SPXx10:2.24_150 reference_value: -3.895 group: XH-O tags: "ClH-O,scaling1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.24 hydrogenchloride ... dimethylsulfone 2.00 curve: 2.24 curve_name: hydrogenchloride ... dimethylsulfone curve_x: 2.00 shortname: 2.24_2.00_hydrogenchloride--dimethylsulfone geometry: NCIA_HB300SPXx10:2.24_200 reference_value: -1.394 group: XH-O tags: "ClH-O,scaling2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.25 hydrogenchloride ... dimethylsulfoxide 0.80 curve: 2.25 curve_name: hydrogenchloride ... dimethylsulfoxide curve_x: 0.80 shortname: 2.25_0.80_hydrogenchloride--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.25_080 reference_value: -4.594 group: XH-O tags: "ClH-O,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.25 hydrogenchloride ... dimethylsulfoxide 0.85 curve: 2.25 curve_name: hydrogenchloride ... dimethylsulfoxide curve_x: 0.85 shortname: 2.25_0.85_hydrogenchloride--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.25_085 reference_value: -6.922 group: XH-O tags: "ClH-O,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.25 hydrogenchloride ... dimethylsulfoxide 0.90 curve: 2.25 curve_name: hydrogenchloride ... dimethylsulfoxide curve_x: 0.90 shortname: 2.25_0.90_hydrogenchloride--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.25_090 reference_value: -8.314 group: XH-O tags: "ClH-O,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.25 hydrogenchloride ... dimethylsulfoxide 0.95 curve: 2.25 curve_name: hydrogenchloride ... dimethylsulfoxide curve_x: 0.95 shortname: 2.25_0.95_hydrogenchloride--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.25_095 reference_value: -9.047 group: XH-O tags: "ClH-O,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.25 hydrogenchloride ... dimethylsulfoxide 1.00 curve: 2.25 curve_name: hydrogenchloride ... dimethylsulfoxide curve_x: 1.00 shortname: 2.25_1.00_hydrogenchloride--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.25_100 reference_value: -9.320 group: XH-O tags: "ClH-O,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.25 hydrogenchloride ... dimethylsulfoxide 1.05 curve: 2.25 curve_name: hydrogenchloride ... dimethylsulfoxide curve_x: 1.05 shortname: 2.25_1.05_hydrogenchloride--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.25_105 reference_value: -9.277 group: XH-O tags: "ClH-O,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.25 hydrogenchloride ... dimethylsulfoxide 1.10 curve: 2.25 curve_name: hydrogenchloride ... dimethylsulfoxide curve_x: 1.10 shortname: 2.25_1.10_hydrogenchloride--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.25_110 reference_value: -9.022 group: XH-O tags: "ClH-O,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.25 hydrogenchloride ... dimethylsulfoxide 1.25 curve: 2.25 curve_name: hydrogenchloride ... dimethylsulfoxide curve_x: 1.25 shortname: 2.25_1.25_hydrogenchloride--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.25_125 reference_value: -7.655 group: XH-O tags: "ClH-O,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.25 hydrogenchloride ... dimethylsulfoxide 1.50 curve: 2.25 curve_name: hydrogenchloride ... dimethylsulfoxide curve_x: 1.50 shortname: 2.25_1.50_hydrogenchloride--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.25_150 reference_value: -5.197 group: XH-O tags: "ClH-O,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.25 hydrogenchloride ... dimethylsulfoxide 2.00 curve: 2.25 curve_name: hydrogenchloride ... dimethylsulfoxide curve_x: 2.00 shortname: 2.25_2.00_hydrogenchloride--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.25_200 reference_value: -2.347 group: XH-O tags: "ClH-O,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.26 hydrogenchloride ... methanol 0.80 curve: 2.26 curve_name: hydrogenchloride ... methanol curve_x: 0.80 shortname: 2.26_0.80_hydrogenchloride--methanol geometry: NCIA_HB300SPXx10:2.26_080 reference_value: -2.726 group: XH-O tags: "ClH-O,scaling0.80,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.26 hydrogenchloride ... methanol 0.85 curve: 2.26 curve_name: hydrogenchloride ... methanol curve_x: 0.85 shortname: 2.26_0.85_hydrogenchloride--methanol geometry: NCIA_HB300SPXx10:2.26_085 reference_value: -4.789 group: XH-O tags: "ClH-O,scaling0.85,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.26 hydrogenchloride ... methanol 0.90 curve: 2.26 curve_name: hydrogenchloride ... methanol curve_x: 0.90 shortname: 2.26_0.90_hydrogenchloride--methanol geometry: NCIA_HB300SPXx10:2.26_090 reference_value: -6.007 group: XH-O tags: "ClH-O,scaling0.90,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.26 hydrogenchloride ... methanol 0.95 curve: 2.26 curve_name: hydrogenchloride ... methanol curve_x: 0.95 shortname: 2.26_0.95_hydrogenchloride--methanol geometry: NCIA_HB300SPXx10:2.26_095 reference_value: -6.636 group: XH-O tags: "ClH-O,scaling0.95,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.26 hydrogenchloride ... methanol 1.00 curve: 2.26 curve_name: hydrogenchloride ... methanol curve_x: 1.00 shortname: 2.26_1.00_hydrogenchloride--methanol geometry: NCIA_HB300SPXx10:2.26_100 reference_value: -6.861 group: XH-O tags: "ClH-O,scaling1.00,equilibrium,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.26 hydrogenchloride ... methanol 1.05 curve: 2.26 curve_name: hydrogenchloride ... methanol curve_x: 1.05 shortname: 2.26_1.05_hydrogenchloride--methanol geometry: NCIA_HB300SPXx10:2.26_105 reference_value: -6.814 group: XH-O tags: "ClH-O,scaling1.05,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.26 hydrogenchloride ... methanol 1.10 curve: 2.26 curve_name: hydrogenchloride ... methanol curve_x: 1.10 shortname: 2.26_1.10_hydrogenchloride--methanol geometry: NCIA_HB300SPXx10:2.26_110 reference_value: -6.591 group: XH-O tags: "ClH-O,scaling1.10,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.26 hydrogenchloride ... methanol 1.25 curve: 2.26 curve_name: hydrogenchloride ... methanol curve_x: 1.25 shortname: 2.26_1.25_hydrogenchloride--methanol geometry: NCIA_HB300SPXx10:2.26_125 reference_value: -5.446 group: XH-O tags: "ClH-O,scaling1.25,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.26 hydrogenchloride ... methanol 1.50 curve: 2.26 curve_name: hydrogenchloride ... methanol curve_x: 1.50 shortname: 2.26_1.50_hydrogenchloride--methanol geometry: NCIA_HB300SPXx10:2.26_150 reference_value: -3.491 group: XH-O tags: "ClH-O,scaling1.50,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.26 hydrogenchloride ... methanol 2.00 curve: 2.26 curve_name: hydrogenchloride ... methanol curve_x: 2.00 shortname: 2.26_2.00_hydrogenchloride--methanol geometry: NCIA_HB300SPXx10:2.26_200 reference_value: -1.404 group: XH-O tags: "ClH-O,scaling2.00,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.27 hydrogenchloride ... phosphoric acid 0.80 curve: 2.27 curve_name: hydrogenchloride ... phosphoric acid curve_x: 0.80 shortname: 2.27_0.80_hydrogenchloride--phosphoricacid geometry: NCIA_HB300SPXx10:2.27_080 reference_value: -1.171 group: XH-O tags: "ClH-O,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.27 hydrogenchloride ... phosphoric acid 0.85 curve: 2.27 curve_name: hydrogenchloride ... phosphoric acid curve_x: 0.85 shortname: 2.27_0.85_hydrogenchloride--phosphoricacid geometry: NCIA_HB300SPXx10:2.27_085 reference_value: -3.351 group: XH-O tags: "ClH-O,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.27 hydrogenchloride ... phosphoric acid 0.90 curve: 2.27 curve_name: hydrogenchloride ... phosphoric acid curve_x: 0.90 shortname: 2.27_0.90_hydrogenchloride--phosphoricacid geometry: NCIA_HB300SPXx10:2.27_090 reference_value: -4.626 group: XH-O tags: "ClH-O,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.27 hydrogenchloride ... phosphoric acid 0.95 curve: 2.27 curve_name: hydrogenchloride ... phosphoric acid curve_x: 0.95 shortname: 2.27_0.95_hydrogenchloride--phosphoricacid geometry: NCIA_HB300SPXx10:2.27_095 reference_value: -5.270 group: XH-O tags: "ClH-O,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.27 hydrogenchloride ... phosphoric acid 1.00 curve: 2.27 curve_name: hydrogenchloride ... phosphoric acid curve_x: 1.00 shortname: 2.27_1.00_hydrogenchloride--phosphoricacid geometry: NCIA_HB300SPXx10:2.27_100 reference_value: -5.483 group: XH-O tags: "ClH-O,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.27 hydrogenchloride ... phosphoric acid 1.05 curve: 2.27 curve_name: hydrogenchloride ... phosphoric acid curve_x: 1.05 shortname: 2.27_1.05_hydrogenchloride--phosphoricacid geometry: NCIA_HB300SPXx10:2.27_105 reference_value: -5.410 group: XH-O tags: "ClH-O,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.27 hydrogenchloride ... phosphoric acid 1.10 curve: 2.27 curve_name: hydrogenchloride ... phosphoric acid curve_x: 1.10 shortname: 2.27_1.10_hydrogenchloride--phosphoricacid geometry: NCIA_HB300SPXx10:2.27_110 reference_value: -5.155 group: XH-O tags: "ClH-O,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.27 hydrogenchloride ... phosphoric acid 1.25 curve: 2.27 curve_name: hydrogenchloride ... phosphoric acid curve_x: 1.25 shortname: 2.27_1.25_hydrogenchloride--phosphoricacid geometry: NCIA_HB300SPXx10:2.27_125 reference_value: -3.946 group: XH-O tags: "ClH-O,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.27 hydrogenchloride ... phosphoric acid 1.50 curve: 2.27 curve_name: hydrogenchloride ... phosphoric acid curve_x: 1.50 shortname: 2.27_1.50_hydrogenchloride--phosphoricacid geometry: NCIA_HB300SPXx10:2.27_150 reference_value: -2.057 group: XH-O tags: "ClH-O,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.27 hydrogenchloride ... phosphoric acid 2.00 curve: 2.27 curve_name: hydrogenchloride ... phosphoric acid curve_x: 2.00 shortname: 2.27_2.00_hydrogenchloride--phosphoricacid geometry: NCIA_HB300SPXx10:2.27_200 reference_value: -0.382 group: XH-O tags: "ClH-O,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.28 hydrogenchloride ... phosphoryl chloride 0.80 curve: 2.28 curve_name: hydrogenchloride ... phosphoryl chloride curve_x: 0.80 shortname: 2.28_0.80_hydrogenchloride--POCl3 geometry: NCIA_HB300SPXx10:2.28_080 reference_value: -1.544 group: XH-O tags: "ClH-O,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.28 hydrogenchloride ... phosphoryl chloride 0.85 curve: 2.28 curve_name: hydrogenchloride ... phosphoryl chloride curve_x: 0.85 shortname: 2.28_0.85_hydrogenchloride--POCl3 geometry: NCIA_HB300SPXx10:2.28_085 reference_value: -3.425 group: XH-O tags: "ClH-O,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.28 hydrogenchloride ... phosphoryl chloride 0.90 curve: 2.28 curve_name: hydrogenchloride ... phosphoryl chloride curve_x: 0.90 shortname: 2.28_0.90_hydrogenchloride--POCl3 geometry: NCIA_HB300SPXx10:2.28_090 reference_value: -4.542 group: XH-O tags: "ClH-O,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.28 hydrogenchloride ... phosphoryl chloride 0.95 curve: 2.28 curve_name: hydrogenchloride ... phosphoryl chloride curve_x: 0.95 shortname: 2.28_0.95_hydrogenchloride--POCl3 geometry: NCIA_HB300SPXx10:2.28_095 reference_value: -5.128 group: XH-O tags: "ClH-O,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.28 hydrogenchloride ... phosphoryl chloride 1.00 curve: 2.28 curve_name: hydrogenchloride ... phosphoryl chloride curve_x: 1.00 shortname: 2.28_1.00_hydrogenchloride--POCl3 geometry: NCIA_HB300SPXx10:2.28_100 reference_value: -5.351 group: XH-O tags: "ClH-O,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.28 hydrogenchloride ... phosphoryl chloride 1.05 curve: 2.28 curve_name: hydrogenchloride ... phosphoryl chloride curve_x: 1.05 shortname: 2.28_1.05_hydrogenchloride--POCl3 geometry: NCIA_HB300SPXx10:2.28_105 reference_value: -5.332 group: XH-O tags: "ClH-O,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.28 hydrogenchloride ... phosphoryl chloride 1.10 curve: 2.28 curve_name: hydrogenchloride ... phosphoryl chloride curve_x: 1.10 shortname: 2.28_1.10_hydrogenchloride--POCl3 geometry: NCIA_HB300SPXx10:2.28_110 reference_value: -5.159 group: XH-O tags: "ClH-O,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.28 hydrogenchloride ... phosphoryl chloride 1.25 curve: 2.28 curve_name: hydrogenchloride ... phosphoryl chloride curve_x: 1.25 shortname: 2.28_1.25_hydrogenchloride--POCl3 geometry: NCIA_HB300SPXx10:2.28_125 reference_value: -4.240 group: XH-O tags: "ClH-O,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.28 hydrogenchloride ... phosphoryl chloride 1.50 curve: 2.28 curve_name: hydrogenchloride ... phosphoryl chloride curve_x: 1.50 shortname: 2.28_1.50_hydrogenchloride--POCl3 geometry: NCIA_HB300SPXx10:2.28_150 reference_value: -2.709 group: XH-O tags: "ClH-O,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.28 hydrogenchloride ... phosphoryl chloride 2.00 curve: 2.28 curve_name: hydrogenchloride ... phosphoryl chloride curve_x: 2.00 shortname: 2.28_2.00_hydrogenchloride--POCl3 geometry: NCIA_HB300SPXx10:2.28_200 reference_value: -1.128 group: XH-O tags: "ClH-O,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.29 hydrogenchloride ... sulfur dioxide 0.80 curve: 2.29 curve_name: hydrogenchloride ... sulfur dioxide curve_x: 0.80 shortname: 2.29_0.80_hydrogenchloride--SO2 geometry: NCIA_HB300SPXx10:2.29_080 reference_value: 0.082 group: XH-O tags: "ClH-O,scaling0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.29 hydrogenchloride ... sulfur dioxide 0.85 curve: 2.29 curve_name: hydrogenchloride ... sulfur dioxide curve_x: 0.85 shortname: 2.29_0.85_hydrogenchloride--SO2 geometry: NCIA_HB300SPXx10:2.29_085 reference_value: -1.369 group: XH-O tags: "ClH-O,scaling0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.29 hydrogenchloride ... sulfur dioxide 0.90 curve: 2.29 curve_name: hydrogenchloride ... sulfur dioxide curve_x: 0.90 shortname: 2.29_0.90_hydrogenchloride--SO2 geometry: NCIA_HB300SPXx10:2.29_090 reference_value: -2.214 group: XH-O tags: "ClH-O,scaling0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.29 hydrogenchloride ... sulfur dioxide 0.95 curve: 2.29 curve_name: hydrogenchloride ... sulfur dioxide curve_x: 0.95 shortname: 2.29_0.95_hydrogenchloride--SO2 geometry: NCIA_HB300SPXx10:2.29_095 reference_value: -2.649 group: XH-O tags: "ClH-O,scaling0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.29 hydrogenchloride ... sulfur dioxide 1.00 curve: 2.29 curve_name: hydrogenchloride ... sulfur dioxide curve_x: 1.00 shortname: 2.29_1.00_hydrogenchloride--SO2 geometry: NCIA_HB300SPXx10:2.29_100 reference_value: -2.816 group: XH-O tags: "ClH-O,scaling1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.29 hydrogenchloride ... sulfur dioxide 1.05 curve: 2.29 curve_name: hydrogenchloride ... sulfur dioxide curve_x: 1.05 shortname: 2.29_1.05_hydrogenchloride--SO2 geometry: NCIA_HB300SPXx10:2.29_105 reference_value: -2.814 group: XH-O tags: "ClH-O,scaling1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.29 hydrogenchloride ... sulfur dioxide 1.10 curve: 2.29 curve_name: hydrogenchloride ... sulfur dioxide curve_x: 1.10 shortname: 2.29_1.10_hydrogenchloride--SO2 geometry: NCIA_HB300SPXx10:2.29_110 reference_value: -2.710 group: XH-O tags: "ClH-O,scaling1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.29 hydrogenchloride ... sulfur dioxide 1.25 curve: 2.29 curve_name: hydrogenchloride ... sulfur dioxide curve_x: 1.25 shortname: 2.29_1.25_hydrogenchloride--SO2 geometry: NCIA_HB300SPXx10:2.29_125 reference_value: -2.161 group: XH-O tags: "ClH-O,scaling1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.29 hydrogenchloride ... sulfur dioxide 1.50 curve: 2.29 curve_name: hydrogenchloride ... sulfur dioxide curve_x: 1.50 shortname: 2.29_1.50_hydrogenchloride--SO2 geometry: NCIA_HB300SPXx10:2.29_150 reference_value: -1.320 group: XH-O tags: "ClH-O,scaling1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.29 hydrogenchloride ... sulfur dioxide 2.00 curve: 2.29 curve_name: hydrogenchloride ... sulfur dioxide curve_x: 2.00 shortname: 2.29_2.00_hydrogenchloride--SO2 geometry: NCIA_HB300SPXx10:2.29_200 reference_value: -0.540 group: XH-O tags: "ClH-O,scaling2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.30 hydrogenchloride ... trimethylphosphate 0.80 curve: 2.30 curve_name: hydrogenchloride ... trimethylphosphate curve_x: 0.80 shortname: 2.30_0.80_hydrogenchloride--trimethylphosphate geometry: NCIA_HB300SPXx10:2.30_080 reference_value: -4.994 group: XH-O tags: "ClH-O,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.30 hydrogenchloride ... trimethylphosphate 0.85 curve: 2.30 curve_name: hydrogenchloride ... trimethylphosphate curve_x: 0.85 shortname: 2.30_0.85_hydrogenchloride--trimethylphosphate geometry: NCIA_HB300SPXx10:2.30_085 reference_value: -7.406 group: XH-O tags: "ClH-O,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.30 hydrogenchloride ... trimethylphosphate 0.90 curve: 2.30 curve_name: hydrogenchloride ... trimethylphosphate curve_x: 0.90 shortname: 2.30_0.90_hydrogenchloride--trimethylphosphate geometry: NCIA_HB300SPXx10:2.30_090 reference_value: -8.855 group: XH-O tags: "ClH-O,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.30 hydrogenchloride ... trimethylphosphate 0.95 curve: 2.30 curve_name: hydrogenchloride ... trimethylphosphate curve_x: 0.95 shortname: 2.30_0.95_hydrogenchloride--trimethylphosphate geometry: NCIA_HB300SPXx10:2.30_095 reference_value: -9.624 group: XH-O tags: "ClH-O,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.30 hydrogenchloride ... trimethylphosphate 1.00 curve: 2.30 curve_name: hydrogenchloride ... trimethylphosphate curve_x: 1.00 shortname: 2.30_1.00_hydrogenchloride--trimethylphosphate geometry: NCIA_HB300SPXx10:2.30_100 reference_value: -9.916 group: XH-O tags: "ClH-O,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.30 hydrogenchloride ... trimethylphosphate 1.05 curve: 2.30 curve_name: hydrogenchloride ... trimethylphosphate curve_x: 1.05 shortname: 2.30_1.05_hydrogenchloride--trimethylphosphate geometry: NCIA_HB300SPXx10:2.30_105 reference_value: -9.879 group: XH-O tags: "ClH-O,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.30 hydrogenchloride ... trimethylphosphate 1.10 curve: 2.30 curve_name: hydrogenchloride ... trimethylphosphate curve_x: 1.10 shortname: 2.30_1.10_hydrogenchloride--trimethylphosphate geometry: NCIA_HB300SPXx10:2.30_110 reference_value: -9.620 group: XH-O tags: "ClH-O,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.30 hydrogenchloride ... trimethylphosphate 1.25 curve: 2.30 curve_name: hydrogenchloride ... trimethylphosphate curve_x: 1.25 shortname: 2.30_1.25_hydrogenchloride--trimethylphosphate geometry: NCIA_HB300SPXx10:2.30_125 reference_value: -8.200 group: XH-O tags: "ClH-O,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.30 hydrogenchloride ... trimethylphosphate 1.50 curve: 2.30 curve_name: hydrogenchloride ... trimethylphosphate curve_x: 1.50 shortname: 2.30_1.50_hydrogenchloride--trimethylphosphate geometry: NCIA_HB300SPXx10:2.30_150 reference_value: -5.603 group: XH-O tags: "ClH-O,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.30 hydrogenchloride ... trimethylphosphate 2.00 curve: 2.30 curve_name: hydrogenchloride ... trimethylphosphate curve_x: 2.00 shortname: 2.30_2.00_hydrogenchloride--trimethylphosphate geometry: NCIA_HB300SPXx10:2.30_200 reference_value: -2.504 group: XH-O tags: "ClH-O,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.31 hydrogenchloride ... water 0.80 curve: 2.31 curve_name: hydrogenchloride ... water curve_x: 0.80 shortname: 2.31_0.80_hydrogenchloride--water geometry: NCIA_HB300SPXx10:2.31_080 reference_value: -1.673 group: XH-O tags: "ClH-O,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.31 hydrogenchloride ... water 0.85 curve: 2.31 curve_name: hydrogenchloride ... water curve_x: 0.85 shortname: 2.31_0.85_hydrogenchloride--water geometry: NCIA_HB300SPXx10:2.31_085 reference_value: -3.603 group: XH-O tags: "ClH-O,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.31 hydrogenchloride ... water 0.90 curve: 2.31 curve_name: hydrogenchloride ... water curve_x: 0.90 shortname: 2.31_0.90_hydrogenchloride--water geometry: NCIA_HB300SPXx10:2.31_090 reference_value: -4.747 group: XH-O tags: "ClH-O,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.31 hydrogenchloride ... water 0.95 curve: 2.31 curve_name: hydrogenchloride ... water curve_x: 0.95 shortname: 2.31_0.95_hydrogenchloride--water geometry: NCIA_HB300SPXx10:2.31_095 reference_value: -5.344 group: XH-O tags: "ClH-O,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.31 hydrogenchloride ... water 1.00 curve: 2.31 curve_name: hydrogenchloride ... water curve_x: 1.00 shortname: 2.31_1.00_hydrogenchloride--water geometry: NCIA_HB300SPXx10:2.31_100 reference_value: -5.570 group: XH-O tags: "ClH-O,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.31 hydrogenchloride ... water 1.05 curve: 2.31 curve_name: hydrogenchloride ... water curve_x: 1.05 shortname: 2.31_1.05_hydrogenchloride--water geometry: NCIA_HB300SPXx10:2.31_105 reference_value: -5.549 group: XH-O tags: "ClH-O,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.31 hydrogenchloride ... water 1.10 curve: 2.31 curve_name: hydrogenchloride ... water curve_x: 1.10 shortname: 2.31_1.10_hydrogenchloride--water geometry: NCIA_HB300SPXx10:2.31_110 reference_value: -5.368 group: XH-O tags: "ClH-O,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.31 hydrogenchloride ... water 1.25 curve: 2.31 curve_name: hydrogenchloride ... water curve_x: 1.25 shortname: 2.31_1.25_hydrogenchloride--water geometry: NCIA_HB300SPXx10:2.31_125 reference_value: -4.413 group: XH-O tags: "ClH-O,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.31 hydrogenchloride ... water 1.50 curve: 2.31 curve_name: hydrogenchloride ... water curve_x: 1.50 shortname: 2.31_1.50_hydrogenchloride--water geometry: NCIA_HB300SPXx10:2.31_150 reference_value: -2.806 group: XH-O tags: "ClH-O,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.31 hydrogenchloride ... water 2.00 curve: 2.31 curve_name: hydrogenchloride ... water curve_x: 2.00 shortname: 2.31_2.00_hydrogenchloride--water geometry: NCIA_HB300SPXx10:2.31_200 reference_value: -1.139 group: XH-O tags: "ClH-O,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.32 hydrogenbromide ... acetone 0.80 curve: 2.32 curve_name: hydrogenbromide ... acetone curve_x: 0.80 shortname: 2.32_0.80_hydrogenbromide--acetone geometry: NCIA_HB300SPXx10:2.32_080 reference_value: -3.272 group: XH-O tags: "BrH-O,scaling0.80,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.32 hydrogenbromide ... acetone 0.85 curve: 2.32 curve_name: hydrogenbromide ... acetone curve_x: 0.85 shortname: 2.32_0.85_hydrogenbromide--acetone geometry: NCIA_HB300SPXx10:2.32_085 reference_value: -5.030 group: XH-O tags: "BrH-O,scaling0.85,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.32 hydrogenbromide ... acetone 0.90 curve: 2.32 curve_name: hydrogenbromide ... acetone curve_x: 0.90 shortname: 2.32_0.90_hydrogenbromide--acetone geometry: NCIA_HB300SPXx10:2.32_090 reference_value: -6.088 group: XH-O tags: "BrH-O,scaling0.90,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.32 hydrogenbromide ... acetone 0.95 curve: 2.32 curve_name: hydrogenbromide ... acetone curve_x: 0.95 shortname: 2.32_0.95_hydrogenbromide--acetone geometry: NCIA_HB300SPXx10:2.32_095 reference_value: -6.652 group: XH-O tags: "BrH-O,scaling0.95,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.32 hydrogenbromide ... acetone 1.00 curve: 2.32 curve_name: hydrogenbromide ... acetone curve_x: 1.00 shortname: 2.32_1.00_hydrogenbromide--acetone geometry: NCIA_HB300SPXx10:2.32_100 reference_value: -6.867 group: XH-O tags: "BrH-O,scaling1.00,equilibrium,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.32 hydrogenbromide ... acetone 1.05 curve: 2.32 curve_name: hydrogenbromide ... acetone curve_x: 1.05 shortname: 2.32_1.05_hydrogenbromide--acetone geometry: NCIA_HB300SPXx10:2.32_105 reference_value: -6.842 group: XH-O tags: "BrH-O,scaling1.05,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.32 hydrogenbromide ... acetone 1.10 curve: 2.32 curve_name: hydrogenbromide ... acetone curve_x: 1.10 shortname: 2.32_1.10_hydrogenbromide--acetone geometry: NCIA_HB300SPXx10:2.32_110 reference_value: -6.654 group: XH-O tags: "BrH-O,scaling1.10,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.32 hydrogenbromide ... acetone 1.25 curve: 2.32 curve_name: hydrogenbromide ... acetone curve_x: 1.25 shortname: 2.32_1.25_hydrogenbromide--acetone geometry: NCIA_HB300SPXx10:2.32_125 reference_value: -5.614 group: XH-O tags: "BrH-O,scaling1.25,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.32 hydrogenbromide ... acetone 1.50 curve: 2.32 curve_name: hydrogenbromide ... acetone curve_x: 1.50 shortname: 2.32_1.50_hydrogenbromide--acetone geometry: NCIA_HB300SPXx10:2.32_150 reference_value: -3.712 group: XH-O tags: "BrH-O,scaling1.50,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.32 hydrogenbromide ... acetone 2.00 curve: 2.32 curve_name: hydrogenbromide ... acetone curve_x: 2.00 shortname: 2.32_2.00_hydrogenbromide--acetone geometry: NCIA_HB300SPXx10:2.32_200 reference_value: -1.518 group: XH-O tags: "BrH-O,scaling2.00,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.33 hydrogenbromide ... chloric acid 0.80 curve: 2.33 curve_name: hydrogenbromide ... chloric acid curve_x: 0.80 shortname: 2.33_0.80_hydrogenbromide--chloricacid geometry: NCIA_HB300SPXx10:2.33_080 reference_value: -0.338 group: XH-O tags: "BrH-O,scaling0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.33 hydrogenbromide ... chloric acid 0.85 curve: 2.33 curve_name: hydrogenbromide ... chloric acid curve_x: 0.85 shortname: 2.33_0.85_hydrogenbromide--chloricacid geometry: NCIA_HB300SPXx10:2.33_085 reference_value: -1.523 group: XH-O tags: "BrH-O,scaling0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.33 hydrogenbromide ... chloric acid 0.90 curve: 2.33 curve_name: hydrogenbromide ... chloric acid curve_x: 0.90 shortname: 2.33_0.90_hydrogenbromide--chloricacid geometry: NCIA_HB300SPXx10:2.33_090 reference_value: -2.210 group: XH-O tags: "BrH-O,scaling0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.33 hydrogenbromide ... chloric acid 0.95 curve: 2.33 curve_name: hydrogenbromide ... chloric acid curve_x: 0.95 shortname: 2.33_0.95_hydrogenbromide--chloricacid geometry: NCIA_HB300SPXx10:2.33_095 reference_value: -2.559 group: XH-O tags: "BrH-O,scaling0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.33 hydrogenbromide ... chloric acid 1.00 curve: 2.33 curve_name: hydrogenbromide ... chloric acid curve_x: 1.00 shortname: 2.33_1.00_hydrogenbromide--chloricacid geometry: NCIA_HB300SPXx10:2.33_100 reference_value: -2.684 group: XH-O tags: "BrH-O,scaling1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.33 hydrogenbromide ... chloric acid 1.05 curve: 2.33 curve_name: hydrogenbromide ... chloric acid curve_x: 1.05 shortname: 2.33_1.05_hydrogenbromide--chloricacid geometry: NCIA_HB300SPXx10:2.33_105 reference_value: -2.666 group: XH-O tags: "BrH-O,scaling1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.33 hydrogenbromide ... chloric acid 1.10 curve: 2.33 curve_name: hydrogenbromide ... chloric acid curve_x: 1.10 shortname: 2.33_1.10_hydrogenbromide--chloricacid geometry: NCIA_HB300SPXx10:2.33_110 reference_value: -2.559 group: XH-O tags: "BrH-O,scaling1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.33 hydrogenbromide ... chloric acid 1.25 curve: 2.33 curve_name: hydrogenbromide ... chloric acid curve_x: 1.25 shortname: 2.33_1.25_hydrogenbromide--chloricacid geometry: NCIA_HB300SPXx10:2.33_125 reference_value: -2.038 group: XH-O tags: "BrH-O,scaling1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.33 hydrogenbromide ... chloric acid 1.50 curve: 2.33 curve_name: hydrogenbromide ... chloric acid curve_x: 1.50 shortname: 2.33_1.50_hydrogenbromide--chloricacid geometry: NCIA_HB300SPXx10:2.33_150 reference_value: -1.245 group: XH-O tags: "BrH-O,scaling1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.33 hydrogenbromide ... chloric acid 2.00 curve: 2.33 curve_name: hydrogenbromide ... chloric acid curve_x: 2.00 shortname: 2.33_2.00_hydrogenbromide--chloricacid geometry: NCIA_HB300SPXx10:2.33_200 reference_value: -0.503 group: XH-O tags: "BrH-O,scaling2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.34 hydrogenbromide ... dimethylsulfone 0.80 curve: 2.34 curve_name: hydrogenbromide ... dimethylsulfone curve_x: 0.80 shortname: 2.34_0.80_hydrogenbromide--dimethylsulfone geometry: NCIA_HB300SPXx10:2.34_080 reference_value: -3.320 group: XH-O tags: "BrH-O,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.34 hydrogenbromide ... dimethylsulfone 0.85 curve: 2.34 curve_name: hydrogenbromide ... dimethylsulfone curve_x: 0.85 shortname: 2.34_0.85_hydrogenbromide--dimethylsulfone geometry: NCIA_HB300SPXx10:2.34_085 reference_value: -5.180 group: XH-O tags: "BrH-O,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.34 hydrogenbromide ... dimethylsulfone 0.90 curve: 2.34 curve_name: hydrogenbromide ... dimethylsulfone curve_x: 0.90 shortname: 2.34_0.90_hydrogenbromide--dimethylsulfone geometry: NCIA_HB300SPXx10:2.34_090 reference_value: -6.306 group: XH-O tags: "BrH-O,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.34 hydrogenbromide ... dimethylsulfone 0.95 curve: 2.34 curve_name: hydrogenbromide ... dimethylsulfone curve_x: 0.95 shortname: 2.34_0.95_hydrogenbromide--dimethylsulfone geometry: NCIA_HB300SPXx10:2.34_095 reference_value: -6.898 group: XH-O tags: "BrH-O,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.34 hydrogenbromide ... dimethylsulfone 1.00 curve: 2.34 curve_name: hydrogenbromide ... dimethylsulfone curve_x: 1.00 shortname: 2.34_1.00_hydrogenbromide--dimethylsulfone geometry: NCIA_HB300SPXx10:2.34_100 reference_value: -7.116 group: XH-O tags: "BrH-O,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.34 hydrogenbromide ... dimethylsulfone 1.05 curve: 2.34 curve_name: hydrogenbromide ... dimethylsulfone curve_x: 1.05 shortname: 2.34_1.05_hydrogenbromide--dimethylsulfone geometry: NCIA_HB300SPXx10:2.34_105 reference_value: -7.070 group: XH-O tags: "BrH-O,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.34 hydrogenbromide ... dimethylsulfone 1.10 curve: 2.34 curve_name: hydrogenbromide ... dimethylsulfone curve_x: 1.10 shortname: 2.34_1.10_hydrogenbromide--dimethylsulfone geometry: NCIA_HB300SPXx10:2.34_110 reference_value: -6.849 group: XH-O tags: "BrH-O,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.34 hydrogenbromide ... dimethylsulfone 1.25 curve: 2.34 curve_name: hydrogenbromide ... dimethylsulfone curve_x: 1.25 shortname: 2.34_1.25_hydrogenbromide--dimethylsulfone geometry: NCIA_HB300SPXx10:2.34_125 reference_value: -5.679 group: XH-O tags: "BrH-O,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.34 hydrogenbromide ... dimethylsulfone 1.50 curve: 2.34 curve_name: hydrogenbromide ... dimethylsulfone curve_x: 1.50 shortname: 2.34_1.50_hydrogenbromide--dimethylsulfone geometry: NCIA_HB300SPXx10:2.34_150 reference_value: -3.598 group: XH-O tags: "BrH-O,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.34 hydrogenbromide ... dimethylsulfone 2.00 curve: 2.34 curve_name: hydrogenbromide ... dimethylsulfone curve_x: 2.00 shortname: 2.34_2.00_hydrogenbromide--dimethylsulfone geometry: NCIA_HB300SPXx10:2.34_200 reference_value: -1.290 group: XH-O tags: "BrH-O,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.35 hydrogenbromide ... dimethylsulfoxide 0.80 curve: 2.35 curve_name: hydrogenbromide ... dimethylsulfoxide curve_x: 0.80 shortname: 2.35_0.80_hydrogenbromide--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.35_080 reference_value: -5.419 group: XH-O tags: "BrH-O,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.35 hydrogenbromide ... dimethylsulfoxide 0.85 curve: 2.35 curve_name: hydrogenbromide ... dimethylsulfoxide curve_x: 0.85 shortname: 2.35_0.85_hydrogenbromide--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.35_085 reference_value: -7.279 group: XH-O tags: "BrH-O,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.35 hydrogenbromide ... dimethylsulfoxide 0.90 curve: 2.35 curve_name: hydrogenbromide ... dimethylsulfoxide curve_x: 0.90 shortname: 2.35_0.90_hydrogenbromide--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.35_090 reference_value: -8.387 group: XH-O tags: "BrH-O,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.35 hydrogenbromide ... dimethylsulfoxide 0.95 curve: 2.35 curve_name: hydrogenbromide ... dimethylsulfoxide curve_x: 0.95 shortname: 2.35_0.95_hydrogenbromide--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.35_095 reference_value: -8.962 group: XH-O tags: "BrH-O,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.35 hydrogenbromide ... dimethylsulfoxide 1.00 curve: 2.35 curve_name: hydrogenbromide ... dimethylsulfoxide curve_x: 1.00 shortname: 2.35_1.00_hydrogenbromide--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.35_100 reference_value: -9.159 group: XH-O tags: "BrH-O,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.35 hydrogenbromide ... dimethylsulfoxide 1.05 curve: 2.35 curve_name: hydrogenbromide ... dimethylsulfoxide curve_x: 1.05 shortname: 2.35_1.05_hydrogenbromide--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.35_105 reference_value: -9.091 group: XH-O tags: "BrH-O,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.35 hydrogenbromide ... dimethylsulfoxide 1.10 curve: 2.35 curve_name: hydrogenbromide ... dimethylsulfoxide curve_x: 1.10 shortname: 2.35_1.10_hydrogenbromide--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.35_110 reference_value: -8.840 group: XH-O tags: "BrH-O,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.35 hydrogenbromide ... dimethylsulfoxide 1.25 curve: 2.35 curve_name: hydrogenbromide ... dimethylsulfoxide curve_x: 1.25 shortname: 2.35_1.25_hydrogenbromide--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.35_125 reference_value: -7.539 group: XH-O tags: "BrH-O,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.35 hydrogenbromide ... dimethylsulfoxide 1.50 curve: 2.35 curve_name: hydrogenbromide ... dimethylsulfoxide curve_x: 1.50 shortname: 2.35_1.50_hydrogenbromide--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.35_150 reference_value: -5.133 group: XH-O tags: "BrH-O,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.35 hydrogenbromide ... dimethylsulfoxide 2.00 curve: 2.35 curve_name: hydrogenbromide ... dimethylsulfoxide curve_x: 2.00 shortname: 2.35_2.00_hydrogenbromide--dimethylsulfoxide geometry: NCIA_HB300SPXx10:2.35_200 reference_value: -2.208 group: XH-O tags: "BrH-O,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.36 hydrogenbromide ... methanol 0.80 curve: 2.36 curve_name: hydrogenbromide ... methanol curve_x: 0.80 shortname: 2.36_0.80_hydrogenbromide--methanol geometry: NCIA_HB300SPXx10:2.36_080 reference_value: -2.842 group: XH-O tags: "BrH-O,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.36 hydrogenbromide ... methanol 0.85 curve: 2.36 curve_name: hydrogenbromide ... methanol curve_x: 0.85 shortname: 2.36_0.85_hydrogenbromide--methanol geometry: NCIA_HB300SPXx10:2.36_085 reference_value: -4.503 group: XH-O tags: "BrH-O,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.36 hydrogenbromide ... methanol 0.90 curve: 2.36 curve_name: hydrogenbromide ... methanol curve_x: 0.90 shortname: 2.36_0.90_hydrogenbromide--methanol geometry: NCIA_HB300SPXx10:2.36_090 reference_value: -5.482 group: XH-O tags: "BrH-O,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.36 hydrogenbromide ... methanol 0.95 curve: 2.36 curve_name: hydrogenbromide ... methanol curve_x: 0.95 shortname: 2.36_0.95_hydrogenbromide--methanol geometry: NCIA_HB300SPXx10:2.36_095 reference_value: -5.985 group: XH-O tags: "BrH-O,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.36 hydrogenbromide ... methanol 1.00 curve: 2.36 curve_name: hydrogenbromide ... methanol curve_x: 1.00 shortname: 2.36_1.00_hydrogenbromide--methanol geometry: NCIA_HB300SPXx10:2.36_100 reference_value: -6.158 group: XH-O tags: "BrH-O,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.36 hydrogenbromide ... methanol 1.05 curve: 2.36 curve_name: hydrogenbromide ... methanol curve_x: 1.05 shortname: 2.36_1.05_hydrogenbromide--methanol geometry: NCIA_HB300SPXx10:2.36_105 reference_value: -6.106 group: XH-O tags: "BrH-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.36 hydrogenbromide ... methanol 1.10 curve: 2.36 curve_name: hydrogenbromide ... methanol curve_x: 1.10 shortname: 2.36_1.10_hydrogenbromide--methanol geometry: NCIA_HB300SPXx10:2.36_110 reference_value: -5.905 group: XH-O tags: "BrH-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.36 hydrogenbromide ... methanol 1.25 curve: 2.36 curve_name: hydrogenbromide ... methanol curve_x: 1.25 shortname: 2.36_1.25_hydrogenbromide--methanol geometry: NCIA_HB300SPXx10:2.36_125 reference_value: -4.888 group: XH-O tags: "BrH-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.36 hydrogenbromide ... methanol 1.50 curve: 2.36 curve_name: hydrogenbromide ... methanol curve_x: 1.50 shortname: 2.36_1.50_hydrogenbromide--methanol geometry: NCIA_HB300SPXx10:2.36_150 reference_value: -3.136 group: XH-O tags: "BrH-O,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.36 hydrogenbromide ... methanol 2.00 curve: 2.36 curve_name: hydrogenbromide ... methanol curve_x: 2.00 shortname: 2.36_2.00_hydrogenbromide--methanol geometry: NCIA_HB300SPXx10:2.36_200 reference_value: -1.236 group: XH-O tags: "BrH-O,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.37 hydrogenbromide ... N-methylacetamide 0.80 curve: 2.37 curve_name: hydrogenbromide ... N-methylacetamide curve_x: 0.80 shortname: 2.37_0.80_hydrogenbromide--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.37_080 reference_value: -5.034 group: XH-O tags: "BrH-O,scaling0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.37 hydrogenbromide ... N-methylacetamide 0.85 curve: 2.37 curve_name: hydrogenbromide ... N-methylacetamide curve_x: 0.85 shortname: 2.37_0.85_hydrogenbromide--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.37_085 reference_value: -6.927 group: XH-O tags: "BrH-O,scaling0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.37 hydrogenbromide ... N-methylacetamide 0.90 curve: 2.37 curve_name: hydrogenbromide ... N-methylacetamide curve_x: 0.90 shortname: 2.37_0.90_hydrogenbromide--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.37_090 reference_value: -8.053 group: XH-O tags: "BrH-O,scaling0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.37 hydrogenbromide ... N-methylacetamide 0.95 curve: 2.37 curve_name: hydrogenbromide ... N-methylacetamide curve_x: 0.95 shortname: 2.37_0.95_hydrogenbromide--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.37_095 reference_value: -8.639 group: XH-O tags: "BrH-O,scaling0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.37 hydrogenbromide ... N-methylacetamide 1.00 curve: 2.37 curve_name: hydrogenbromide ... N-methylacetamide curve_x: 1.00 shortname: 2.37_1.00_hydrogenbromide--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.37_100 reference_value: -8.841 group: XH-O tags: "BrH-O,scaling1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.37 hydrogenbromide ... N-methylacetamide 1.05 curve: 2.37 curve_name: hydrogenbromide ... N-methylacetamide curve_x: 1.05 shortname: 2.37_1.05_hydrogenbromide--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.37_105 reference_value: -8.777 group: XH-O tags: "BrH-O,scaling1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.37 hydrogenbromide ... N-methylacetamide 1.10 curve: 2.37 curve_name: hydrogenbromide ... N-methylacetamide curve_x: 1.10 shortname: 2.37_1.10_hydrogenbromide--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.37_110 reference_value: -8.531 group: XH-O tags: "BrH-O,scaling1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.37 hydrogenbromide ... N-methylacetamide 1.25 curve: 2.37 curve_name: hydrogenbromide ... N-methylacetamide curve_x: 1.25 shortname: 2.37_1.25_hydrogenbromide--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.37_125 reference_value: -7.255 group: XH-O tags: "BrH-O,scaling1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.37 hydrogenbromide ... N-methylacetamide 1.50 curve: 2.37 curve_name: hydrogenbromide ... N-methylacetamide curve_x: 1.50 shortname: 2.37_1.50_hydrogenbromide--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.37_150 reference_value: -4.920 group: XH-O tags: "BrH-O,scaling1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.37 hydrogenbromide ... N-methylacetamide 2.00 curve: 2.37 curve_name: hydrogenbromide ... N-methylacetamide curve_x: 2.00 shortname: 2.37_2.00_hydrogenbromide--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.37_200 reference_value: -2.103 group: XH-O tags: "BrH-O,scaling2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.38 hydrogenbromide ... phosphoric acid 0.80 curve: 2.38 curve_name: hydrogenbromide ... phosphoric acid curve_x: 0.80 shortname: 2.38_0.80_hydrogenbromide--phosphoricacid geometry: NCIA_HB300SPXx10:2.38_080 reference_value: -1.056 group: XH-O tags: "BrH-O,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.38 hydrogenbromide ... phosphoric acid 0.85 curve: 2.38 curve_name: hydrogenbromide ... phosphoric acid curve_x: 0.85 shortname: 2.38_0.85_hydrogenbromide--phosphoricacid geometry: NCIA_HB300SPXx10:2.38_085 reference_value: -3.016 group: XH-O tags: "BrH-O,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.38 hydrogenbromide ... phosphoric acid 0.90 curve: 2.38 curve_name: hydrogenbromide ... phosphoric acid curve_x: 0.90 shortname: 2.38_0.90_hydrogenbromide--phosphoricacid geometry: NCIA_HB300SPXx10:2.38_090 reference_value: -4.159 group: XH-O tags: "BrH-O,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.38 hydrogenbromide ... phosphoric acid 0.95 curve: 2.38 curve_name: hydrogenbromide ... phosphoric acid curve_x: 0.95 shortname: 2.38_0.95_hydrogenbromide--phosphoricacid geometry: NCIA_HB300SPXx10:2.38_095 reference_value: -4.729 group: XH-O tags: "BrH-O,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.38 hydrogenbromide ... phosphoric acid 1.00 curve: 2.38 curve_name: hydrogenbromide ... phosphoric acid curve_x: 1.00 shortname: 2.38_1.00_hydrogenbromide--phosphoricacid geometry: NCIA_HB300SPXx10:2.38_100 reference_value: -4.910 group: XH-O tags: "BrH-O,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.38 hydrogenbromide ... phosphoric acid 1.05 curve: 2.38 curve_name: hydrogenbromide ... phosphoric acid curve_x: 1.05 shortname: 2.38_1.05_hydrogenbromide--phosphoricacid geometry: NCIA_HB300SPXx10:2.38_105 reference_value: -4.833 group: XH-O tags: "BrH-O,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.38 hydrogenbromide ... phosphoric acid 1.10 curve: 2.38 curve_name: hydrogenbromide ... phosphoric acid curve_x: 1.10 shortname: 2.38_1.10_hydrogenbromide--phosphoricacid geometry: NCIA_HB300SPXx10:2.38_110 reference_value: -4.596 group: XH-O tags: "BrH-O,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.38 hydrogenbromide ... phosphoric acid 1.25 curve: 2.38 curve_name: hydrogenbromide ... phosphoric acid curve_x: 1.25 shortname: 2.38_1.25_hydrogenbromide--phosphoricacid geometry: NCIA_HB300SPXx10:2.38_125 reference_value: -3.500 group: XH-O tags: "BrH-O,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.38 hydrogenbromide ... phosphoric acid 1.50 curve: 2.38 curve_name: hydrogenbromide ... phosphoric acid curve_x: 1.50 shortname: 2.38_1.50_hydrogenbromide--phosphoricacid geometry: NCIA_HB300SPXx10:2.38_150 reference_value: -1.834 group: XH-O tags: "BrH-O,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.38 hydrogenbromide ... phosphoric acid 2.00 curve: 2.38 curve_name: hydrogenbromide ... phosphoric acid curve_x: 2.00 shortname: 2.38_2.00_hydrogenbromide--phosphoricacid geometry: NCIA_HB300SPXx10:2.38_200 reference_value: -0.389 group: XH-O tags: "BrH-O,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.39 hydrogenbromide ... sulfur dioxide 0.80 curve: 2.39 curve_name: hydrogenbromide ... sulfur dioxide curve_x: 0.80 shortname: 2.39_0.80_hydrogenbromide--SO2 geometry: NCIA_HB300SPXx10:2.39_080 reference_value: 0.060 group: XH-O tags: "BrH-O,scaling0.80,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.39 hydrogenbromide ... sulfur dioxide 0.85 curve: 2.39 curve_name: hydrogenbromide ... sulfur dioxide curve_x: 0.85 shortname: 2.39_0.85_hydrogenbromide--SO2 geometry: NCIA_HB300SPXx10:2.39_085 reference_value: -1.175 group: XH-O tags: "BrH-O,scaling0.85,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.39 hydrogenbromide ... sulfur dioxide 0.90 curve: 2.39 curve_name: hydrogenbromide ... sulfur dioxide curve_x: 0.90 shortname: 2.39_0.90_hydrogenbromide--SO2 geometry: NCIA_HB300SPXx10:2.39_090 reference_value: -1.897 group: XH-O tags: "BrH-O,scaling0.90,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.39 hydrogenbromide ... sulfur dioxide 0.95 curve: 2.39 curve_name: hydrogenbromide ... sulfur dioxide curve_x: 0.95 shortname: 2.39_0.95_hydrogenbromide--SO2 geometry: NCIA_HB300SPXx10:2.39_095 reference_value: -2.270 group: XH-O tags: "BrH-O,scaling0.95,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.39 hydrogenbromide ... sulfur dioxide 1.00 curve: 2.39 curve_name: hydrogenbromide ... sulfur dioxide curve_x: 1.00 shortname: 2.39_1.00_hydrogenbromide--SO2 geometry: NCIA_HB300SPXx10:2.39_100 reference_value: -2.413 group: XH-O tags: "BrH-O,scaling1.00,equilibrium,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.39 hydrogenbromide ... sulfur dioxide 1.05 curve: 2.39 curve_name: hydrogenbromide ... sulfur dioxide curve_x: 1.05 shortname: 2.39_1.05_hydrogenbromide--SO2 geometry: NCIA_HB300SPXx10:2.39_105 reference_value: -2.409 group: XH-O tags: "BrH-O,scaling1.05,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.39 hydrogenbromide ... sulfur dioxide 1.10 curve: 2.39 curve_name: hydrogenbromide ... sulfur dioxide curve_x: 1.10 shortname: 2.39_1.10_hydrogenbromide--SO2 geometry: NCIA_HB300SPXx10:2.39_110 reference_value: -2.317 group: XH-O tags: "BrH-O,scaling1.10,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.39 hydrogenbromide ... sulfur dioxide 1.25 curve: 2.39 curve_name: hydrogenbromide ... sulfur dioxide curve_x: 1.25 shortname: 2.39_1.25_hydrogenbromide--SO2 geometry: NCIA_HB300SPXx10:2.39_125 reference_value: -1.836 group: XH-O tags: "BrH-O,scaling1.25,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.39 hydrogenbromide ... sulfur dioxide 1.50 curve: 2.39 curve_name: hydrogenbromide ... sulfur dioxide curve_x: 1.50 shortname: 2.39_1.50_hydrogenbromide--SO2 geometry: NCIA_HB300SPXx10:2.39_150 reference_value: -1.105 group: XH-O tags: "BrH-O,scaling1.50,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.39 hydrogenbromide ... sulfur dioxide 2.00 curve: 2.39 curve_name: hydrogenbromide ... sulfur dioxide curve_x: 2.00 shortname: 2.39_2.00_hydrogenbromide--SO2 geometry: NCIA_HB300SPXx10:2.39_200 reference_value: -0.439 group: XH-O tags: "BrH-O,scaling2.00,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.40 hydrogenbromide ... trimethylphosphate 0.80 curve: 2.40 curve_name: hydrogenbromide ... trimethylphosphate curve_x: 0.80 shortname: 2.40_0.80_hydrogenbromide--trimethylphosphate geometry: NCIA_HB300SPXx10:2.40_080 reference_value: -5.195 group: XH-O tags: "BrH-O,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.40 hydrogenbromide ... trimethylphosphate 0.85 curve: 2.40 curve_name: hydrogenbromide ... trimethylphosphate curve_x: 0.85 shortname: 2.40_0.85_hydrogenbromide--trimethylphosphate geometry: NCIA_HB300SPXx10:2.40_085 reference_value: -7.175 group: XH-O tags: "BrH-O,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.40 hydrogenbromide ... trimethylphosphate 0.90 curve: 2.40 curve_name: hydrogenbromide ... trimethylphosphate curve_x: 0.90 shortname: 2.40_0.90_hydrogenbromide--trimethylphosphate geometry: NCIA_HB300SPXx10:2.40_090 reference_value: -8.366 group: XH-O tags: "BrH-O,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.40 hydrogenbromide ... trimethylphosphate 0.95 curve: 2.40 curve_name: hydrogenbromide ... trimethylphosphate curve_x: 0.95 shortname: 2.40_0.95_hydrogenbromide--trimethylphosphate geometry: NCIA_HB300SPXx10:2.40_095 reference_value: -8.997 group: XH-O tags: "BrH-O,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.40 hydrogenbromide ... trimethylphosphate 1.00 curve: 2.40 curve_name: hydrogenbromide ... trimethylphosphate curve_x: 1.00 shortname: 2.40_1.00_hydrogenbromide--trimethylphosphate geometry: NCIA_HB300SPXx10:2.40_100 reference_value: -9.230 group: XH-O tags: "BrH-O,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.40 hydrogenbromide ... trimethylphosphate 1.05 curve: 2.40 curve_name: hydrogenbromide ... trimethylphosphate curve_x: 1.05 shortname: 2.40_1.05_hydrogenbromide--trimethylphosphate geometry: NCIA_HB300SPXx10:2.40_105 reference_value: -9.184 group: XH-O tags: "BrH-O,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.40 hydrogenbromide ... trimethylphosphate 1.10 curve: 2.40 curve_name: hydrogenbromide ... trimethylphosphate curve_x: 1.10 shortname: 2.40_1.10_hydrogenbromide--trimethylphosphate geometry: NCIA_HB300SPXx10:2.40_110 reference_value: -8.948 group: XH-O tags: "BrH-O,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.40 hydrogenbromide ... trimethylphosphate 1.25 curve: 2.40 curve_name: hydrogenbromide ... trimethylphosphate curve_x: 1.25 shortname: 2.40_1.25_hydrogenbromide--trimethylphosphate geometry: NCIA_HB300SPXx10:2.40_125 reference_value: -7.663 group: XH-O tags: "BrH-O,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.40 hydrogenbromide ... trimethylphosphate 1.50 curve: 2.40 curve_name: hydrogenbromide ... trimethylphosphate curve_x: 1.50 shortname: 2.40_1.50_hydrogenbromide--trimethylphosphate geometry: NCIA_HB300SPXx10:2.40_150 reference_value: -5.267 group: XH-O tags: "BrH-O,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.40 hydrogenbromide ... trimethylphosphate 2.00 curve: 2.40 curve_name: hydrogenbromide ... trimethylphosphate curve_x: 2.00 shortname: 2.40_2.00_hydrogenbromide--trimethylphosphate geometry: NCIA_HB300SPXx10:2.40_200 reference_value: -2.342 group: XH-O tags: "BrH-O,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.41 hydrogenbromide ... water 0.80 curve: 2.41 curve_name: hydrogenbromide ... water curve_x: 0.80 shortname: 2.41_0.80_hydrogenbromide--water geometry: NCIA_HB300SPXx10:2.41_080 reference_value: -1.541 group: XH-O tags: "BrH-O,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.41 hydrogenbromide ... water 0.85 curve: 2.41 curve_name: hydrogenbromide ... water curve_x: 0.85 shortname: 2.41_0.85_hydrogenbromide--water geometry: NCIA_HB300SPXx10:2.41_085 reference_value: -3.125 group: XH-O tags: "BrH-O,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.41 hydrogenbromide ... water 0.90 curve: 2.41 curve_name: hydrogenbromide ... water curve_x: 0.90 shortname: 2.41_0.90_hydrogenbromide--water geometry: NCIA_HB300SPXx10:2.41_090 reference_value: -4.072 group: XH-O tags: "BrH-O,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.41 hydrogenbromide ... water 0.95 curve: 2.41 curve_name: hydrogenbromide ... water curve_x: 0.95 shortname: 2.41_0.95_hydrogenbromide--water geometry: NCIA_HB300SPXx10:2.41_095 reference_value: -4.573 group: XH-O tags: "BrH-O,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.41 hydrogenbromide ... water 1.00 curve: 2.41 curve_name: hydrogenbromide ... water curve_x: 1.00 shortname: 2.41_1.00_hydrogenbromide--water geometry: NCIA_HB300SPXx10:2.41_100 reference_value: -4.766 group: XH-O tags: "BrH-O,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.41 hydrogenbromide ... water 1.05 curve: 2.41 curve_name: hydrogenbromide ... water curve_x: 1.05 shortname: 2.41_1.05_hydrogenbromide--water geometry: NCIA_HB300SPXx10:2.41_105 reference_value: -4.751 group: XH-O tags: "BrH-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.41 hydrogenbromide ... water 1.10 curve: 2.41 curve_name: hydrogenbromide ... water curve_x: 1.10 shortname: 2.41_1.10_hydrogenbromide--water geometry: NCIA_HB300SPXx10:2.41_110 reference_value: -4.601 group: XH-O tags: "BrH-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.41 hydrogenbromide ... water 1.25 curve: 2.41 curve_name: hydrogenbromide ... water curve_x: 1.25 shortname: 2.41_1.25_hydrogenbromide--water geometry: NCIA_HB300SPXx10:2.41_125 reference_value: -3.787 group: XH-O tags: "BrH-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.41 hydrogenbromide ... water 1.50 curve: 2.41 curve_name: hydrogenbromide ... water curve_x: 1.50 shortname: 2.41_1.50_hydrogenbromide--water geometry: NCIA_HB300SPXx10:2.41_150 reference_value: -2.396 group: XH-O tags: "BrH-O,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.41 hydrogenbromide ... water 2.00 curve: 2.41 curve_name: hydrogenbromide ... water curve_x: 2.00 shortname: 2.41_2.00_hydrogenbromide--water geometry: NCIA_HB300SPXx10:2.41_200 reference_value: -0.948 group: XH-O tags: "BrH-O,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.42 hydrogeniodide ... acetic acid 0.80 curve: 2.42 curve_name: hydrogeniodide ... acetic acid curve_x: 0.80 shortname: 2.42_0.80_hydrogeniodide--aceticacid geometry: NCIA_HB300SPXx10:2.42_080 reference_value: -2.010 group: XH-O tags: "IH-O,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.42 hydrogeniodide ... acetic acid 0.85 curve: 2.42 curve_name: hydrogeniodide ... acetic acid curve_x: 0.85 shortname: 2.42_0.85_hydrogeniodide--aceticacid geometry: NCIA_HB300SPXx10:2.42_085 reference_value: -3.382 group: XH-O tags: "IH-O,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.42 hydrogeniodide ... acetic acid 0.90 curve: 2.42 curve_name: hydrogeniodide ... acetic acid curve_x: 0.90 shortname: 2.42_0.90_hydrogeniodide--aceticacid geometry: NCIA_HB300SPXx10:2.42_090 reference_value: -4.244 group: XH-O tags: "IH-O,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.42 hydrogeniodide ... acetic acid 0.95 curve: 2.42 curve_name: hydrogeniodide ... acetic acid curve_x: 0.95 shortname: 2.42_0.95_hydrogeniodide--aceticacid geometry: NCIA_HB300SPXx10:2.42_095 reference_value: -4.728 group: XH-O tags: "IH-O,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.42 hydrogeniodide ... acetic acid 1.00 curve: 2.42 curve_name: hydrogeniodide ... acetic acid curve_x: 1.00 shortname: 2.42_1.00_hydrogeniodide--aceticacid geometry: NCIA_HB300SPXx10:2.42_100 reference_value: -4.937 group: XH-O tags: "IH-O,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.42 hydrogeniodide ... acetic acid 1.05 curve: 2.42 curve_name: hydrogeniodide ... acetic acid curve_x: 1.05 shortname: 2.42_1.05_hydrogeniodide--aceticacid geometry: NCIA_HB300SPXx10:2.42_105 reference_value: -4.947 group: XH-O tags: "IH-O,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.42 hydrogeniodide ... acetic acid 1.10 curve: 2.42 curve_name: hydrogeniodide ... acetic acid curve_x: 1.10 shortname: 2.42_1.10_hydrogeniodide--aceticacid geometry: NCIA_HB300SPXx10:2.42_110 reference_value: -4.820 group: XH-O tags: "IH-O,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.42 hydrogeniodide ... acetic acid 1.25 curve: 2.42 curve_name: hydrogeniodide ... acetic acid curve_x: 1.25 shortname: 2.42_1.25_hydrogeniodide--aceticacid geometry: NCIA_HB300SPXx10:2.42_125 reference_value: -4.012 group: XH-O tags: "IH-O,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.42 hydrogeniodide ... acetic acid 1.50 curve: 2.42 curve_name: hydrogeniodide ... acetic acid curve_x: 1.50 shortname: 2.42_1.50_hydrogeniodide--aceticacid geometry: NCIA_HB300SPXx10:2.42_150 reference_value: -2.485 group: XH-O tags: "IH-O,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.42 hydrogeniodide ... acetic acid 2.00 curve: 2.42 curve_name: hydrogeniodide ... acetic acid curve_x: 2.00 shortname: 2.42_2.00_hydrogeniodide--aceticacid geometry: NCIA_HB300SPXx10:2.42_200 reference_value: -0.820 group: XH-O tags: "IH-O,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.43 hydrogeniodide ... acetone 0.80 curve: 2.43 curve_name: hydrogeniodide ... acetone curve_x: 0.80 shortname: 2.43_0.80_hydrogeniodide--acetone geometry: NCIA_HB300SPXx10:2.43_080 reference_value: -1.973 group: XH-O tags: "IH-O,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.43 hydrogeniodide ... acetone 0.85 curve: 2.43 curve_name: hydrogeniodide ... acetone curve_x: 0.85 shortname: 2.43_0.85_hydrogeniodide--acetone geometry: NCIA_HB300SPXx10:2.43_085 reference_value: -3.395 group: XH-O tags: "IH-O,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.43 hydrogeniodide ... acetone 0.90 curve: 2.43 curve_name: hydrogeniodide ... acetone curve_x: 0.90 shortname: 2.43_0.90_hydrogeniodide--acetone geometry: NCIA_HB300SPXx10:2.43_090 reference_value: -4.287 group: XH-O tags: "IH-O,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.43 hydrogeniodide ... acetone 0.95 curve: 2.43 curve_name: hydrogeniodide ... acetone curve_x: 0.95 shortname: 2.43_0.95_hydrogeniodide--acetone geometry: NCIA_HB300SPXx10:2.43_095 reference_value: -4.792 group: XH-O tags: "IH-O,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.43 hydrogeniodide ... acetone 1.00 curve: 2.43 curve_name: hydrogeniodide ... acetone curve_x: 1.00 shortname: 2.43_1.00_hydrogeniodide--acetone geometry: NCIA_HB300SPXx10:2.43_100 reference_value: -5.017 group: XH-O tags: "IH-O,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.43 hydrogeniodide ... acetone 1.05 curve: 2.43 curve_name: hydrogeniodide ... acetone curve_x: 1.05 shortname: 2.43_1.05_hydrogeniodide--acetone geometry: NCIA_HB300SPXx10:2.43_105 reference_value: -5.044 group: XH-O tags: "IH-O,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.43 hydrogeniodide ... acetone 1.10 curve: 2.43 curve_name: hydrogeniodide ... acetone curve_x: 1.10 shortname: 2.43_1.10_hydrogeniodide--acetone geometry: NCIA_HB300SPXx10:2.43_110 reference_value: -4.933 group: XH-O tags: "IH-O,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.43 hydrogeniodide ... acetone 1.25 curve: 2.43 curve_name: hydrogeniodide ... acetone curve_x: 1.25 shortname: 2.43_1.25_hydrogeniodide--acetone geometry: NCIA_HB300SPXx10:2.43_125 reference_value: -4.184 group: XH-O tags: "IH-O,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.43 hydrogeniodide ... acetone 1.50 curve: 2.43 curve_name: hydrogeniodide ... acetone curve_x: 1.50 shortname: 2.43_1.50_hydrogeniodide--acetone geometry: NCIA_HB300SPXx10:2.43_150 reference_value: -2.742 group: XH-O tags: "IH-O,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.43 hydrogeniodide ... acetone 2.00 curve: 2.43 curve_name: hydrogeniodide ... acetone curve_x: 2.00 shortname: 2.43_2.00_hydrogeniodide--acetone geometry: NCIA_HB300SPXx10:2.43_200 reference_value: -1.085 group: XH-O tags: "IH-O,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.44 hydrogeniodide ... bromic acid 0.80 curve: 2.44 curve_name: hydrogeniodide ... bromic acid curve_x: 0.80 shortname: 2.44_0.80_hydrogeniodide--bromicacid geometry: NCIA_HB300SPXx10:2.44_080 reference_value: -0.197 group: XH-O tags: "IH-O,scaling0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.44 hydrogeniodide ... bromic acid 0.85 curve: 2.44 curve_name: hydrogeniodide ... bromic acid curve_x: 0.85 shortname: 2.44_0.85_hydrogeniodide--bromicacid geometry: NCIA_HB300SPXx10:2.44_085 reference_value: -1.626 group: XH-O tags: "IH-O,scaling0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.44 hydrogeniodide ... bromic acid 0.90 curve: 2.44 curve_name: hydrogeniodide ... bromic acid curve_x: 0.90 shortname: 2.44_0.90_hydrogeniodide--bromicacid geometry: NCIA_HB300SPXx10:2.44_090 reference_value: -2.364 group: XH-O tags: "IH-O,scaling0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.44 hydrogeniodide ... bromic acid 0.95 curve: 2.44 curve_name: hydrogeniodide ... bromic acid curve_x: 0.95 shortname: 2.44_0.95_hydrogeniodide--bromicacid geometry: NCIA_HB300SPXx10:2.44_095 reference_value: -2.663 group: XH-O tags: "IH-O,scaling0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.44 hydrogeniodide ... bromic acid 1.00 curve: 2.44 curve_name: hydrogeniodide ... bromic acid curve_x: 1.00 shortname: 2.44_1.00_hydrogeniodide--bromicacid geometry: NCIA_HB300SPXx10:2.44_100 reference_value: -2.694 group: XH-O tags: "IH-O,scaling1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.44 hydrogeniodide ... bromic acid 1.05 curve: 2.44 curve_name: hydrogeniodide ... bromic acid curve_x: 1.05 shortname: 2.44_1.05_hydrogeniodide--bromicacid geometry: NCIA_HB300SPXx10:2.44_105 reference_value: -2.571 group: XH-O tags: "IH-O,scaling1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.44 hydrogeniodide ... bromic acid 1.10 curve: 2.44 curve_name: hydrogeniodide ... bromic acid curve_x: 1.10 shortname: 2.44_1.10_hydrogeniodide--bromicacid geometry: NCIA_HB300SPXx10:2.44_110 reference_value: -2.369 group: XH-O tags: "IH-O,scaling1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.44 hydrogeniodide ... bromic acid 1.25 curve: 2.44 curve_name: hydrogeniodide ... bromic acid curve_x: 1.25 shortname: 2.44_1.25_hydrogeniodide--bromicacid geometry: NCIA_HB300SPXx10:2.44_125 reference_value: -1.663 group: XH-O tags: "IH-O,scaling1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.44 hydrogeniodide ... bromic acid 1.50 curve: 2.44 curve_name: hydrogeniodide ... bromic acid curve_x: 1.50 shortname: 2.44_1.50_hydrogeniodide--bromicacid geometry: NCIA_HB300SPXx10:2.44_150 reference_value: -0.825 group: XH-O tags: "IH-O,scaling1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.44 hydrogeniodide ... bromic acid 2.00 curve: 2.44 curve_name: hydrogeniodide ... bromic acid curve_x: 2.00 shortname: 2.44_2.00_hydrogeniodide--bromicacid geometry: NCIA_HB300SPXx10:2.44_200 reference_value: -0.227 group: XH-O tags: "IH-O,scaling2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.45 hydrogeniodide ... dimethylsulfone 0.80 curve: 2.45 curve_name: hydrogeniodide ... dimethylsulfone curve_x: 0.80 shortname: 2.45_0.80_hydrogeniodide--dimethylsulfone geometry: NCIA_HB300SPXx10:2.45_080 reference_value: -2.130 group: XH-O tags: "IH-O,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.45 hydrogeniodide ... dimethylsulfone 0.85 curve: 2.45 curve_name: hydrogeniodide ... dimethylsulfone curve_x: 0.85 shortname: 2.45_0.85_hydrogeniodide--dimethylsulfone geometry: NCIA_HB300SPXx10:2.45_085 reference_value: -3.740 group: XH-O tags: "IH-O,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.45 hydrogeniodide ... dimethylsulfone 0.90 curve: 2.45 curve_name: hydrogeniodide ... dimethylsulfone curve_x: 0.90 shortname: 2.45_0.90_hydrogeniodide--dimethylsulfone geometry: NCIA_HB300SPXx10:2.45_090 reference_value: -4.742 group: XH-O tags: "IH-O,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.45 hydrogeniodide ... dimethylsulfone 0.95 curve: 2.45 curve_name: hydrogeniodide ... dimethylsulfone curve_x: 0.95 shortname: 2.45_0.95_hydrogeniodide--dimethylsulfone geometry: NCIA_HB300SPXx10:2.45_095 reference_value: -5.293 group: XH-O tags: "IH-O,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.45 hydrogeniodide ... dimethylsulfone 1.00 curve: 2.45 curve_name: hydrogeniodide ... dimethylsulfone curve_x: 1.00 shortname: 2.45_1.00_hydrogeniodide--dimethylsulfone geometry: NCIA_HB300SPXx10:2.45_100 reference_value: -5.521 group: XH-O tags: "IH-O,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.45 hydrogeniodide ... dimethylsulfone 1.05 curve: 2.45 curve_name: hydrogeniodide ... dimethylsulfone curve_x: 1.05 shortname: 2.45_1.05_hydrogeniodide--dimethylsulfone geometry: NCIA_HB300SPXx10:2.45_105 reference_value: -5.520 group: XH-O tags: "IH-O,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.45 hydrogeniodide ... dimethylsulfone 1.10 curve: 2.45 curve_name: hydrogeniodide ... dimethylsulfone curve_x: 1.10 shortname: 2.45_1.10_hydrogeniodide--dimethylsulfone geometry: NCIA_HB300SPXx10:2.45_110 reference_value: -5.364 group: XH-O tags: "IH-O,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.45 hydrogeniodide ... dimethylsulfone 1.25 curve: 2.45 curve_name: hydrogeniodide ... dimethylsulfone curve_x: 1.25 shortname: 2.45_1.25_hydrogeniodide--dimethylsulfone geometry: NCIA_HB300SPXx10:2.45_125 reference_value: -4.445 group: XH-O tags: "IH-O,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.45 hydrogeniodide ... dimethylsulfone 1.50 curve: 2.45 curve_name: hydrogeniodide ... dimethylsulfone curve_x: 1.50 shortname: 2.45_1.50_hydrogeniodide--dimethylsulfone geometry: NCIA_HB300SPXx10:2.45_150 reference_value: -2.778 group: XH-O tags: "IH-O,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.45 hydrogeniodide ... dimethylsulfone 2.00 curve: 2.45 curve_name: hydrogeniodide ... dimethylsulfone curve_x: 2.00 shortname: 2.45_2.00_hydrogeniodide--dimethylsulfone geometry: NCIA_HB300SPXx10:2.45_200 reference_value: -0.971 group: XH-O tags: "IH-O,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.46 hydrogeniodide ... methanol 0.80 curve: 2.46 curve_name: hydrogeniodide ... methanol curve_x: 0.80 shortname: 2.46_0.80_hydrogeniodide--methanol geometry: NCIA_HB300SPXx10:2.46_080 reference_value: -1.681 group: XH-O tags: "IH-O,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.46 hydrogeniodide ... methanol 0.85 curve: 2.46 curve_name: hydrogeniodide ... methanol curve_x: 0.85 shortname: 2.46_0.85_hydrogeniodide--methanol geometry: NCIA_HB300SPXx10:2.46_085 reference_value: -3.015 group: XH-O tags: "IH-O,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.46 hydrogeniodide ... methanol 0.90 curve: 2.46 curve_name: hydrogeniodide ... methanol curve_x: 0.90 shortname: 2.46_0.90_hydrogeniodide--methanol geometry: NCIA_HB300SPXx10:2.46_090 reference_value: -3.833 group: XH-O tags: "IH-O,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.46 hydrogeniodide ... methanol 0.95 curve: 2.46 curve_name: hydrogeniodide ... methanol curve_x: 0.95 shortname: 2.46_0.95_hydrogeniodide--methanol geometry: NCIA_HB300SPXx10:2.46_095 reference_value: -4.280 group: XH-O tags: "IH-O,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.46 hydrogeniodide ... methanol 1.00 curve: 2.46 curve_name: hydrogeniodide ... methanol curve_x: 1.00 shortname: 2.46_1.00_hydrogeniodide--methanol geometry: NCIA_HB300SPXx10:2.46_100 reference_value: -4.464 group: XH-O tags: "IH-O,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.46 hydrogeniodide ... methanol 1.05 curve: 2.46 curve_name: hydrogeniodide ... methanol curve_x: 1.05 shortname: 2.46_1.05_hydrogeniodide--methanol geometry: NCIA_HB300SPXx10:2.46_105 reference_value: -4.464 group: XH-O tags: "IH-O,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.46 hydrogeniodide ... methanol 1.10 curve: 2.46 curve_name: hydrogeniodide ... methanol curve_x: 1.10 shortname: 2.46_1.10_hydrogeniodide--methanol geometry: NCIA_HB300SPXx10:2.46_110 reference_value: -4.339 group: XH-O tags: "IH-O,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.46 hydrogeniodide ... methanol 1.25 curve: 2.46 curve_name: hydrogeniodide ... methanol curve_x: 1.25 shortname: 2.46_1.25_hydrogeniodide--methanol geometry: NCIA_HB300SPXx10:2.46_125 reference_value: -3.606 group: XH-O tags: "IH-O,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.46 hydrogeniodide ... methanol 1.50 curve: 2.46 curve_name: hydrogeniodide ... methanol curve_x: 1.50 shortname: 2.46_1.50_hydrogeniodide--methanol geometry: NCIA_HB300SPXx10:2.46_150 reference_value: -2.281 group: XH-O tags: "IH-O,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.46 hydrogeniodide ... methanol 2.00 curve: 2.46 curve_name: hydrogeniodide ... methanol curve_x: 2.00 shortname: 2.46_2.00_hydrogeniodide--methanol geometry: NCIA_HB300SPXx10:2.46_200 reference_value: -0.860 group: XH-O tags: "IH-O,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.47 hydrogeniodide ... N-methylacetamide 0.80 curve: 2.47 curve_name: hydrogeniodide ... N-methylacetamide curve_x: 0.80 shortname: 2.47_0.80_hydrogeniodide--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.47_080 reference_value: -4.795 group: XH-O tags: "IH-O,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.47 hydrogeniodide ... N-methylacetamide 0.85 curve: 2.47 curve_name: hydrogeniodide ... N-methylacetamide curve_x: 0.85 shortname: 2.47_0.85_hydrogeniodide--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.47_085 reference_value: -6.267 group: XH-O tags: "IH-O,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.47 hydrogeniodide ... N-methylacetamide 0.90 curve: 2.47 curve_name: hydrogeniodide ... N-methylacetamide curve_x: 0.90 shortname: 2.47_0.90_hydrogeniodide--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.47_090 reference_value: -7.159 group: XH-O tags: "IH-O,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.47 hydrogeniodide ... N-methylacetamide 0.95 curve: 2.47 curve_name: hydrogeniodide ... N-methylacetamide curve_x: 0.95 shortname: 2.47_0.95_hydrogeniodide--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.47_095 reference_value: -7.641 group: XH-O tags: "IH-O,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.47 hydrogeniodide ... N-methylacetamide 1.00 curve: 2.47 curve_name: hydrogeniodide ... N-methylacetamide curve_x: 1.00 shortname: 2.47_1.00_hydrogeniodide--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.47_100 reference_value: -7.831 group: XH-O tags: "IH-O,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.47 hydrogeniodide ... N-methylacetamide 1.05 curve: 2.47 curve_name: hydrogeniodide ... N-methylacetamide curve_x: 1.05 shortname: 2.47_1.05_hydrogeniodide--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.47_105 reference_value: -7.811 group: XH-O tags: "IH-O,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.47 hydrogeniodide ... N-methylacetamide 1.10 curve: 2.47 curve_name: hydrogeniodide ... N-methylacetamide curve_x: 1.10 shortname: 2.47_1.10_hydrogeniodide--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.47_110 reference_value: -7.642 group: XH-O tags: "IH-O,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.47 hydrogeniodide ... N-methylacetamide 1.25 curve: 2.47 curve_name: hydrogeniodide ... N-methylacetamide curve_x: 1.25 shortname: 2.47_1.25_hydrogeniodide--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.47_125 reference_value: -6.649 group: XH-O tags: "IH-O,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.47 hydrogeniodide ... N-methylacetamide 1.50 curve: 2.47 curve_name: hydrogeniodide ... N-methylacetamide curve_x: 1.50 shortname: 2.47_1.50_hydrogeniodide--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.47_150 reference_value: -4.652 group: XH-O tags: "IH-O,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.47 hydrogeniodide ... N-methylacetamide 2.00 curve: 2.47 curve_name: hydrogeniodide ... N-methylacetamide curve_x: 2.00 shortname: 2.47_2.00_hydrogeniodide--Nmethylacetamide geometry: NCIA_HB300SPXx10:2.47_200 reference_value: -2.039 group: XH-O tags: "IH-O,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.48 hydrogeniodide ... phosphoryl chloride 0.80 curve: 2.48 curve_name: hydrogeniodide ... phosphoryl chloride curve_x: 0.80 shortname: 2.48_0.80_hydrogeniodide--POCl3 geometry: NCIA_HB300SPXx10:2.48_080 reference_value: -1.032 group: XH-O tags: "IH-O,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.48 hydrogeniodide ... phosphoryl chloride 0.85 curve: 2.48 curve_name: hydrogeniodide ... phosphoryl chloride curve_x: 0.85 shortname: 2.48_0.85_hydrogeniodide--POCl3 geometry: NCIA_HB300SPXx10:2.48_085 reference_value: -2.411 group: XH-O tags: "IH-O,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.48 hydrogeniodide ... phosphoryl chloride 0.90 curve: 2.48 curve_name: hydrogeniodide ... phosphoryl chloride curve_x: 0.90 shortname: 2.48_0.90_hydrogeniodide--POCl3 geometry: NCIA_HB300SPXx10:2.48_090 reference_value: -3.237 group: XH-O tags: "IH-O,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.48 hydrogeniodide ... phosphoryl chloride 0.95 curve: 2.48 curve_name: hydrogeniodide ... phosphoryl chloride curve_x: 0.95 shortname: 2.48_0.95_hydrogeniodide--POCl3 geometry: NCIA_HB300SPXx10:2.48_095 reference_value: -3.670 group: XH-O tags: "IH-O,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.48 hydrogeniodide ... phosphoryl chloride 1.00 curve: 2.48 curve_name: hydrogeniodide ... phosphoryl chloride curve_x: 1.00 shortname: 2.48_1.00_hydrogeniodide--POCl3 geometry: NCIA_HB300SPXx10:2.48_100 reference_value: -3.830 group: XH-O tags: "IH-O,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.48 hydrogeniodide ... phosphoryl chloride 1.05 curve: 2.48 curve_name: hydrogeniodide ... phosphoryl chloride curve_x: 1.05 shortname: 2.48_1.05_hydrogeniodide--POCl3 geometry: NCIA_HB300SPXx10:2.48_105 reference_value: -3.808 group: XH-O tags: "IH-O,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.48 hydrogeniodide ... phosphoryl chloride 1.10 curve: 2.48 curve_name: hydrogeniodide ... phosphoryl chloride curve_x: 1.10 shortname: 2.48_1.10_hydrogeniodide--POCl3 geometry: NCIA_HB300SPXx10:2.48_110 reference_value: -3.668 group: XH-O tags: "IH-O,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.48 hydrogeniodide ... phosphoryl chloride 1.25 curve: 2.48 curve_name: hydrogeniodide ... phosphoryl chloride curve_x: 1.25 shortname: 2.48_1.25_hydrogeniodide--POCl3 geometry: NCIA_HB300SPXx10:2.48_125 reference_value: -2.957 group: XH-O tags: "IH-O,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.48 hydrogeniodide ... phosphoryl chloride 1.50 curve: 2.48 curve_name: hydrogeniodide ... phosphoryl chloride curve_x: 1.50 shortname: 2.48_1.50_hydrogeniodide--POCl3 geometry: NCIA_HB300SPXx10:2.48_150 reference_value: -1.808 group: XH-O tags: "IH-O,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.48 hydrogeniodide ... phosphoryl chloride 2.00 curve: 2.48 curve_name: hydrogeniodide ... phosphoryl chloride curve_x: 2.00 shortname: 2.48_2.00_hydrogeniodide--POCl3 geometry: NCIA_HB300SPXx10:2.48_200 reference_value: -0.684 group: XH-O tags: "IH-O,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.49 hydrogeniodide ... trimethylphosphate 0.80 curve: 2.49 curve_name: hydrogeniodide ... trimethylphosphate curve_x: 0.80 shortname: 2.49_0.80_hydrogeniodide--trimethylphosphate geometry: NCIA_HB300SPXx10:2.49_080 reference_value: -4.398 group: XH-O tags: "IH-O,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.49 hydrogeniodide ... trimethylphosphate 0.85 curve: 2.49 curve_name: hydrogeniodide ... trimethylphosphate curve_x: 0.85 shortname: 2.49_0.85_hydrogeniodide--trimethylphosphate geometry: NCIA_HB300SPXx10:2.49_085 reference_value: -6.018 group: XH-O tags: "IH-O,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.49 hydrogeniodide ... trimethylphosphate 0.90 curve: 2.49 curve_name: hydrogeniodide ... trimethylphosphate curve_x: 0.90 shortname: 2.49_0.90_hydrogeniodide--trimethylphosphate geometry: NCIA_HB300SPXx10:2.49_090 reference_value: -7.037 group: XH-O tags: "IH-O,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.49 hydrogeniodide ... trimethylphosphate 0.95 curve: 2.49 curve_name: hydrogeniodide ... trimethylphosphate curve_x: 0.95 shortname: 2.49_0.95_hydrogeniodide--trimethylphosphate geometry: NCIA_HB300SPXx10:2.49_095 reference_value: -7.614 group: XH-O tags: "IH-O,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.49 hydrogeniodide ... trimethylphosphate 1.00 curve: 2.49 curve_name: hydrogeniodide ... trimethylphosphate curve_x: 1.00 shortname: 2.49_1.00_hydrogeniodide--trimethylphosphate geometry: NCIA_HB300SPXx10:2.49_100 reference_value: -7.866 group: XH-O tags: "IH-O,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.49 hydrogeniodide ... trimethylphosphate 1.05 curve: 2.49 curve_name: hydrogeniodide ... trimethylphosphate curve_x: 1.05 shortname: 2.49_1.05_hydrogeniodide--trimethylphosphate geometry: NCIA_HB300SPXx10:2.49_105 reference_value: -7.879 group: XH-O tags: "IH-O,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.49 hydrogeniodide ... trimethylphosphate 1.10 curve: 2.49 curve_name: hydrogeniodide ... trimethylphosphate curve_x: 1.10 shortname: 2.49_1.10_hydrogeniodide--trimethylphosphate geometry: NCIA_HB300SPXx10:2.49_110 reference_value: -7.722 group: XH-O tags: "IH-O,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.49 hydrogeniodide ... trimethylphosphate 1.25 curve: 2.49 curve_name: hydrogeniodide ... trimethylphosphate curve_x: 1.25 shortname: 2.49_1.25_hydrogeniodide--trimethylphosphate geometry: NCIA_HB300SPXx10:2.49_125 reference_value: -6.692 group: XH-O tags: "IH-O,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.49 hydrogeniodide ... trimethylphosphate 1.50 curve: 2.49 curve_name: hydrogeniodide ... trimethylphosphate curve_x: 1.50 shortname: 2.49_1.50_hydrogeniodide--trimethylphosphate geometry: NCIA_HB300SPXx10:2.49_150 reference_value: -4.594 group: XH-O tags: "IH-O,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.49 hydrogeniodide ... trimethylphosphate 2.00 curve: 2.49 curve_name: hydrogeniodide ... trimethylphosphate curve_x: 2.00 shortname: 2.49_2.00_hydrogeniodide--trimethylphosphate geometry: NCIA_HB300SPXx10:2.49_200 reference_value: -1.918 group: XH-O tags: "IH-O,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.50 hydrogeniodide ... trimethylphosphite 0.80 curve: 2.50 curve_name: hydrogeniodide ... trimethylphosphite curve_x: 0.80 shortname: 2.50_0.80_hydrogeniodide--trimethylphosphite geometry: NCIA_HB300SPXx10:2.50_080 reference_value: -2.259 group: XH-O tags: "IH-O,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.50 hydrogeniodide ... trimethylphosphite 0.85 curve: 2.50 curve_name: hydrogeniodide ... trimethylphosphite curve_x: 0.85 shortname: 2.50_0.85_hydrogeniodide--trimethylphosphite geometry: NCIA_HB300SPXx10:2.50_085 reference_value: -3.693 group: XH-O tags: "IH-O,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.50 hydrogeniodide ... trimethylphosphite 0.90 curve: 2.50 curve_name: hydrogeniodide ... trimethylphosphite curve_x: 0.90 shortname: 2.50_0.90_hydrogeniodide--trimethylphosphite geometry: NCIA_HB300SPXx10:2.50_090 reference_value: -4.581 group: XH-O tags: "IH-O,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.50 hydrogeniodide ... trimethylphosphite 0.95 curve: 2.50 curve_name: hydrogeniodide ... trimethylphosphite curve_x: 0.95 shortname: 2.50_0.95_hydrogeniodide--trimethylphosphite geometry: NCIA_HB300SPXx10:2.50_095 reference_value: -5.071 group: XH-O tags: "IH-O,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.50 hydrogeniodide ... trimethylphosphite 1.00 curve: 2.50 curve_name: hydrogeniodide ... trimethylphosphite curve_x: 1.00 shortname: 2.50_1.00_hydrogeniodide--trimethylphosphite geometry: NCIA_HB300SPXx10:2.50_100 reference_value: -5.273 group: XH-O tags: "IH-O,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.50 hydrogeniodide ... trimethylphosphite 1.05 curve: 2.50 curve_name: hydrogeniodide ... trimethylphosphite curve_x: 1.05 shortname: 2.50_1.05_hydrogeniodide--trimethylphosphite geometry: NCIA_HB300SPXx10:2.50_105 reference_value: -5.273 group: XH-O tags: "IH-O,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.50 hydrogeniodide ... trimethylphosphite 1.10 curve: 2.50 curve_name: hydrogeniodide ... trimethylphosphite curve_x: 1.10 shortname: 2.50_1.10_hydrogeniodide--trimethylphosphite geometry: NCIA_HB300SPXx10:2.50_110 reference_value: -5.135 group: XH-O tags: "IH-O,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.50 hydrogeniodide ... trimethylphosphite 1.25 curve: 2.50 curve_name: hydrogeniodide ... trimethylphosphite curve_x: 1.25 shortname: 2.50_1.25_hydrogeniodide--trimethylphosphite geometry: NCIA_HB300SPXx10:2.50_125 reference_value: -4.321 group: XH-O tags: "IH-O,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.50 hydrogeniodide ... trimethylphosphite 1.50 curve: 2.50 curve_name: hydrogeniodide ... trimethylphosphite curve_x: 1.50 shortname: 2.50_1.50_hydrogeniodide--trimethylphosphite geometry: NCIA_HB300SPXx10:2.50_150 reference_value: -2.831 group: XH-O tags: "IH-O,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.50 hydrogeniodide ... trimethylphosphite 2.00 curve: 2.50 curve_name: hydrogeniodide ... trimethylphosphite curve_x: 2.00 shortname: 2.50_2.00_hydrogeniodide--trimethylphosphite geometry: NCIA_HB300SPXx10:2.50_200 reference_value: -1.147 group: XH-O tags: "IH-O,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.51 hydrogeniodide ... water 0.80 curve: 2.51 curve_name: hydrogeniodide ... water curve_x: 0.80 shortname: 2.51_0.80_hydrogeniodide--water geometry: NCIA_HB300SPXx10:2.51_080 reference_value: -0.600 group: XH-O tags: "IH-O,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.51 hydrogeniodide ... water 0.85 curve: 2.51 curve_name: hydrogeniodide ... water curve_x: 0.85 shortname: 2.51_0.85_hydrogeniodide--water geometry: NCIA_HB300SPXx10:2.51_085 reference_value: -1.898 group: XH-O tags: "IH-O,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.51 hydrogeniodide ... water 0.90 curve: 2.51 curve_name: hydrogeniodide ... water curve_x: 0.90 shortname: 2.51_0.90_hydrogeniodide--water geometry: NCIA_HB300SPXx10:2.51_090 reference_value: -2.696 group: XH-O tags: "IH-O,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.51 hydrogeniodide ... water 0.95 curve: 2.51 curve_name: hydrogeniodide ... water curve_x: 0.95 shortname: 2.51_0.95_hydrogeniodide--water geometry: NCIA_HB300SPXx10:2.51_095 reference_value: -3.138 group: XH-O tags: "IH-O,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.51 hydrogeniodide ... water 1.00 curve: 2.51 curve_name: hydrogeniodide ... water curve_x: 1.00 shortname: 2.51_1.00_hydrogeniodide--water geometry: NCIA_HB300SPXx10:2.51_100 reference_value: -3.331 group: XH-O tags: "IH-O,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.51 hydrogeniodide ... water 1.05 curve: 2.51 curve_name: hydrogeniodide ... water curve_x: 1.05 shortname: 2.51_1.05_hydrogeniodide--water geometry: NCIA_HB300SPXx10:2.51_105 reference_value: -3.353 group: XH-O tags: "IH-O,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.51 hydrogeniodide ... water 1.10 curve: 2.51 curve_name: hydrogeniodide ... water curve_x: 1.10 shortname: 2.51_1.10_hydrogeniodide--water geometry: NCIA_HB300SPXx10:2.51_110 reference_value: -3.261 group: XH-O tags: "IH-O,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.51 hydrogeniodide ... water 1.25 curve: 2.51 curve_name: hydrogeniodide ... water curve_x: 1.25 shortname: 2.51_1.25_hydrogeniodide--water geometry: NCIA_HB300SPXx10:2.51_125 reference_value: -2.682 group: XH-O tags: "IH-O,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.51 hydrogeniodide ... water 1.50 curve: 2.51 curve_name: hydrogeniodide ... water curve_x: 1.50 shortname: 2.51_1.50_hydrogeniodide--water geometry: NCIA_HB300SPXx10:2.51_150 reference_value: -1.662 group: XH-O tags: "IH-O,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.51 hydrogeniodide ... water 2.00 curve: 2.51 curve_name: hydrogeniodide ... water curve_x: 2.00 shortname: 2.51_2.00_hydrogeniodide--water geometry: NCIA_HB300SPXx10:2.51_200 reference_value: -0.629 group: XH-O tags: "IH-O,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.01 ethyne ... phosphaalkene 0.80 curve: 3.01 curve_name: ethyne ... phosphaalkene curve_x: 0.80 shortname: 3.01_0.80_ethyne--phosphaalkene geometry: NCIA_HB300SPXx10:3.01_080 reference_value: 1.174 group: XH-P tags: "CH-P,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.01 ethyne ... phosphaalkene 0.85 curve: 3.01 curve_name: ethyne ... phosphaalkene curve_x: 0.85 shortname: 3.01_0.85_ethyne--phosphaalkene geometry: NCIA_HB300SPXx10:3.01_085 reference_value: -0.578 group: XH-P tags: "CH-P,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.01 ethyne ... phosphaalkene 0.90 curve: 3.01 curve_name: ethyne ... phosphaalkene curve_x: 0.90 shortname: 3.01_0.90_ethyne--phosphaalkene geometry: NCIA_HB300SPXx10:3.01_090 reference_value: -1.559 group: XH-P tags: "CH-P,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.01 ethyne ... phosphaalkene 0.95 curve: 3.01 curve_name: ethyne ... phosphaalkene curve_x: 0.95 shortname: 3.01_0.95_ethyne--phosphaalkene geometry: NCIA_HB300SPXx10:3.01_095 reference_value: -2.043 group: XH-P tags: "CH-P,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.01 ethyne ... phosphaalkene 1.00 curve: 3.01 curve_name: ethyne ... phosphaalkene curve_x: 1.00 shortname: 3.01_1.00_ethyne--phosphaalkene geometry: NCIA_HB300SPXx10:3.01_100 reference_value: -2.218 group: XH-P tags: "CH-P,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.01 ethyne ... phosphaalkene 1.05 curve: 3.01 curve_name: ethyne ... phosphaalkene curve_x: 1.05 shortname: 3.01_1.05_ethyne--phosphaalkene geometry: NCIA_HB300SPXx10:3.01_105 reference_value: -2.207 group: XH-P tags: "CH-P,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.01 ethyne ... phosphaalkene 1.10 curve: 3.01 curve_name: ethyne ... phosphaalkene curve_x: 1.10 shortname: 3.01_1.10_ethyne--phosphaalkene geometry: NCIA_HB300SPXx10:3.01_110 reference_value: -2.092 group: XH-P tags: "CH-P,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.01 ethyne ... phosphaalkene 1.25 curve: 3.01 curve_name: ethyne ... phosphaalkene curve_x: 1.25 shortname: 3.01_1.25_ethyne--phosphaalkene geometry: NCIA_HB300SPXx10:3.01_125 reference_value: -1.547 group: XH-P tags: "CH-P,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.01 ethyne ... phosphaalkene 1.50 curve: 3.01 curve_name: ethyne ... phosphaalkene curve_x: 1.50 shortname: 3.01_1.50_ethyne--phosphaalkene geometry: NCIA_HB300SPXx10:3.01_150 reference_value: -0.813 group: XH-P tags: "CH-P,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.01 ethyne ... phosphaalkene 2.00 curve: 3.01 curve_name: ethyne ... phosphaalkene curve_x: 2.00 shortname: 3.01_2.00_ethyne--phosphaalkene geometry: NCIA_HB300SPXx10:3.01_200 reference_value: -0.254 group: XH-P tags: "CH-P,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.02 ethyne ... phosphine 0.80 curve: 3.02 curve_name: ethyne ... phosphine curve_x: 0.80 shortname: 3.02_0.80_ethyne--phosphine geometry: NCIA_HB300SPXx10:3.02_080 reference_value: 1.358 group: XH-P tags: "CH-P,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.02 ethyne ... phosphine 0.85 curve: 3.02 curve_name: ethyne ... phosphine curve_x: 0.85 shortname: 3.02_0.85_ethyne--phosphine geometry: NCIA_HB300SPXx10:3.02_085 reference_value: -0.121 group: XH-P tags: "CH-P,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.02 ethyne ... phosphine 0.90 curve: 3.02 curve_name: ethyne ... phosphine curve_x: 0.90 shortname: 3.02_0.90_ethyne--phosphine geometry: NCIA_HB300SPXx10:3.02_090 reference_value: -0.924 group: XH-P tags: "CH-P,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.02 ethyne ... phosphine 0.95 curve: 3.02 curve_name: ethyne ... phosphine curve_x: 0.95 shortname: 3.02_0.95_ethyne--phosphine geometry: NCIA_HB300SPXx10:3.02_095 reference_value: -1.308 group: XH-P tags: "CH-P,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.02 ethyne ... phosphine 1.00 curve: 3.02 curve_name: ethyne ... phosphine curve_x: 1.00 shortname: 3.02_1.00_ethyne--phosphine geometry: NCIA_HB300SPXx10:3.02_100 reference_value: -1.442 group: XH-P tags: "CH-P,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.02 ethyne ... phosphine 1.05 curve: 3.02 curve_name: ethyne ... phosphine curve_x: 1.05 shortname: 3.02_1.05_ethyne--phosphine geometry: NCIA_HB300SPXx10:3.02_105 reference_value: -1.432 group: XH-P tags: "CH-P,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.02 ethyne ... phosphine 1.10 curve: 3.02 curve_name: ethyne ... phosphine curve_x: 1.10 shortname: 3.02_1.10_ethyne--phosphine geometry: NCIA_HB300SPXx10:3.02_110 reference_value: -1.346 group: XH-P tags: "CH-P,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.02 ethyne ... phosphine 1.25 curve: 3.02 curve_name: ethyne ... phosphine curve_x: 1.25 shortname: 3.02_1.25_ethyne--phosphine geometry: NCIA_HB300SPXx10:3.02_125 reference_value: -0.963 group: XH-P tags: "CH-P,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.02 ethyne ... phosphine 1.50 curve: 3.02 curve_name: ethyne ... phosphine curve_x: 1.50 shortname: 3.02_1.50_ethyne--phosphine geometry: NCIA_HB300SPXx10:3.02_150 reference_value: -0.485 group: XH-P tags: "CH-P,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.02 ethyne ... phosphine 2.00 curve: 3.02 curve_name: ethyne ... phosphine curve_x: 2.00 shortname: 3.02_2.00_ethyne--phosphine geometry: NCIA_HB300SPXx10:3.02_200 reference_value: -0.147 group: XH-P tags: "CH-P,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.03 ethyne ... phosphorine 0.80 curve: 3.03 curve_name: ethyne ... phosphorine curve_x: 0.80 shortname: 3.03_0.80_ethyne--phosphorine geometry: NCIA_HB300SPXx10:3.03_080 reference_value: 1.602 group: XH-P tags: "CH-P,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.03 ethyne ... phosphorine 0.85 curve: 3.03 curve_name: ethyne ... phosphorine curve_x: 0.85 shortname: 3.03_0.85_ethyne--phosphorine geometry: NCIA_HB300SPXx10:3.03_085 reference_value: -0.323 group: XH-P tags: "CH-P,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.03 ethyne ... phosphorine 0.90 curve: 3.03 curve_name: ethyne ... phosphorine curve_x: 0.90 shortname: 3.03_0.90_ethyne--phosphorine geometry: NCIA_HB300SPXx10:3.03_090 reference_value: -1.340 group: XH-P tags: "CH-P,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.03 ethyne ... phosphorine 0.95 curve: 3.03 curve_name: ethyne ... phosphorine curve_x: 0.95 shortname: 3.03_0.95_ethyne--phosphorine geometry: NCIA_HB300SPXx10:3.03_095 reference_value: -1.804 group: XH-P tags: "CH-P,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.03 ethyne ... phosphorine 1.00 curve: 3.03 curve_name: ethyne ... phosphorine curve_x: 1.00 shortname: 3.03_1.00_ethyne--phosphorine geometry: NCIA_HB300SPXx10:3.03_100 reference_value: -1.942 group: XH-P tags: "CH-P,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.03 ethyne ... phosphorine 1.05 curve: 3.03 curve_name: ethyne ... phosphorine curve_x: 1.05 shortname: 3.03_1.05_ethyne--phosphorine geometry: NCIA_HB300SPXx10:3.03_105 reference_value: -1.899 group: XH-P tags: "CH-P,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.03 ethyne ... phosphorine 1.10 curve: 3.03 curve_name: ethyne ... phosphorine curve_x: 1.10 shortname: 3.03_1.10_ethyne--phosphorine geometry: NCIA_HB300SPXx10:3.03_110 reference_value: -1.762 group: XH-P tags: "CH-P,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.03 ethyne ... phosphorine 1.25 curve: 3.03 curve_name: ethyne ... phosphorine curve_x: 1.25 shortname: 3.03_1.25_ethyne--phosphorine geometry: NCIA_HB300SPXx10:3.03_125 reference_value: -1.224 group: XH-P tags: "CH-P,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.03 ethyne ... phosphorine 1.50 curve: 3.03 curve_name: ethyne ... phosphorine curve_x: 1.50 shortname: 3.03_1.50_ethyne--phosphorine geometry: NCIA_HB300SPXx10:3.03_150 reference_value: -0.593 group: XH-P tags: "CH-P,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.03 ethyne ... phosphorine 2.00 curve: 3.03 curve_name: ethyne ... phosphorine curve_x: 2.00 shortname: 3.03_2.00_ethyne--phosphorine geometry: NCIA_HB300SPXx10:3.03_200 reference_value: -0.168 group: XH-P tags: "CH-P,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.04 ethyne ... trimethylphosphine 0.80 curve: 3.04 curve_name: ethyne ... trimethylphosphine curve_x: 0.80 shortname: 3.04_0.80_ethyne--trimethylphosphine geometry: NCIA_HB300SPXx10:3.04_080 reference_value: 1.237 group: XH-P tags: "CH-P,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.04 ethyne ... trimethylphosphine 0.85 curve: 3.04 curve_name: ethyne ... trimethylphosphine curve_x: 0.85 shortname: 3.04_0.85_ethyne--trimethylphosphine geometry: NCIA_HB300SPXx10:3.04_085 reference_value: -0.730 group: XH-P tags: "CH-P,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.04 ethyne ... trimethylphosphine 0.90 curve: 3.04 curve_name: ethyne ... trimethylphosphine curve_x: 0.90 shortname: 3.04_0.90_ethyne--trimethylphosphine geometry: NCIA_HB300SPXx10:3.04_090 reference_value: -1.837 group: XH-P tags: "CH-P,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.04 ethyne ... trimethylphosphine 0.95 curve: 3.04 curve_name: ethyne ... trimethylphosphine curve_x: 0.95 shortname: 3.04_0.95_ethyne--trimethylphosphine geometry: NCIA_HB300SPXx10:3.04_095 reference_value: -2.391 group: XH-P tags: "CH-P,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.04 ethyne ... trimethylphosphine 1.00 curve: 3.04 curve_name: ethyne ... trimethylphosphine curve_x: 1.00 shortname: 3.04_1.00_ethyne--trimethylphosphine geometry: NCIA_HB300SPXx10:3.04_100 reference_value: -2.597 group: XH-P tags: "CH-P,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.04 ethyne ... trimethylphosphine 1.05 curve: 3.04 curve_name: ethyne ... trimethylphosphine curve_x: 1.05 shortname: 3.04_1.05_ethyne--trimethylphosphine geometry: NCIA_HB300SPXx10:3.04_105 reference_value: -2.594 group: XH-P tags: "CH-P,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.04 ethyne ... trimethylphosphine 1.10 curve: 3.04 curve_name: ethyne ... trimethylphosphine curve_x: 1.10 shortname: 3.04_1.10_ethyne--trimethylphosphine geometry: NCIA_HB300SPXx10:3.04_110 reference_value: -2.470 group: XH-P tags: "CH-P,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.04 ethyne ... trimethylphosphine 1.25 curve: 3.04 curve_name: ethyne ... trimethylphosphine curve_x: 1.25 shortname: 3.04_1.25_ethyne--trimethylphosphine geometry: NCIA_HB300SPXx10:3.04_125 reference_value: -1.861 group: XH-P tags: "CH-P,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.04 ethyne ... trimethylphosphine 1.50 curve: 3.04 curve_name: ethyne ... trimethylphosphine curve_x: 1.50 shortname: 3.04_1.50_ethyne--trimethylphosphine geometry: NCIA_HB300SPXx10:3.04_150 reference_value: -1.010 group: XH-P tags: "CH-P,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.04 ethyne ... trimethylphosphine 2.00 curve: 3.04 curve_name: ethyne ... trimethylphosphine curve_x: 2.00 shortname: 3.04_2.00_ethyne--trimethylphosphine geometry: NCIA_HB300SPXx10:3.04_200 reference_value: -0.327 group: XH-P tags: "CH-P,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05 ethyne ... trimethylphosphite 0.80 curve: 3.05 curve_name: ethyne ... trimethylphosphite curve_x: 0.80 shortname: 3.05_0.80_ethyne--trimethylphosphite geometry: NCIA_HB300SPXx10:3.05_080 reference_value: 1.398 group: XH-P tags: "CH-P,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05 ethyne ... trimethylphosphite 0.85 curve: 3.05 curve_name: ethyne ... trimethylphosphite curve_x: 0.85 shortname: 3.05_0.85_ethyne--trimethylphosphite geometry: NCIA_HB300SPXx10:3.05_085 reference_value: -0.491 group: XH-P tags: "CH-P,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05 ethyne ... trimethylphosphite 0.90 curve: 3.05 curve_name: ethyne ... trimethylphosphite curve_x: 0.90 shortname: 3.05_0.90_ethyne--trimethylphosphite geometry: NCIA_HB300SPXx10:3.05_090 reference_value: -1.557 group: XH-P tags: "CH-P,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05 ethyne ... trimethylphosphite 0.95 curve: 3.05 curve_name: ethyne ... trimethylphosphite curve_x: 0.95 shortname: 3.05_0.95_ethyne--trimethylphosphite geometry: NCIA_HB300SPXx10:3.05_095 reference_value: -2.091 group: XH-P tags: "CH-P,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05 ethyne ... trimethylphosphite 1.00 curve: 3.05 curve_name: ethyne ... trimethylphosphite curve_x: 1.00 shortname: 3.05_1.00_ethyne--trimethylphosphite geometry: NCIA_HB300SPXx10:3.05_100 reference_value: -2.291 group: XH-P tags: "CH-P,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05 ethyne ... trimethylphosphite 1.05 curve: 3.05 curve_name: ethyne ... trimethylphosphite curve_x: 1.05 shortname: 3.05_1.05_ethyne--trimethylphosphite geometry: NCIA_HB300SPXx10:3.05_105 reference_value: -2.290 group: XH-P tags: "CH-P,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05 ethyne ... trimethylphosphite 1.10 curve: 3.05 curve_name: ethyne ... trimethylphosphite curve_x: 1.10 shortname: 3.05_1.10_ethyne--trimethylphosphite geometry: NCIA_HB300SPXx10:3.05_110 reference_value: -2.174 group: XH-P tags: "CH-P,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05 ethyne ... trimethylphosphite 1.25 curve: 3.05 curve_name: ethyne ... trimethylphosphite curve_x: 1.25 shortname: 3.05_1.25_ethyne--trimethylphosphite geometry: NCIA_HB300SPXx10:3.05_125 reference_value: -1.598 group: XH-P tags: "CH-P,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05 ethyne ... trimethylphosphite 1.50 curve: 3.05 curve_name: ethyne ... trimethylphosphite curve_x: 1.50 shortname: 3.05_1.50_ethyne--trimethylphosphite geometry: NCIA_HB300SPXx10:3.05_150 reference_value: -0.808 group: XH-P tags: "CH-P,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.05 ethyne ... trimethylphosphite 2.00 curve: 3.05 curve_name: ethyne ... trimethylphosphite curve_x: 2.00 shortname: 3.05_2.00_ethyne--trimethylphosphite geometry: NCIA_HB300SPXx10:3.05_200 reference_value: -0.214 group: XH-P tags: "CH-P,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06 ammonia ... phosphaalkene 0.80 curve: 3.06 curve_name: ammonia ... phosphaalkene curve_x: 0.80 shortname: 3.06_0.80_ammonia--phosphaalkene geometry: NCIA_HB300SPXx10:3.06_080 reference_value: 1.061 group: XH-P tags: "NH-P,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06 ammonia ... phosphaalkene 0.85 curve: 3.06 curve_name: ammonia ... phosphaalkene curve_x: 0.85 shortname: 3.06_0.85_ammonia--phosphaalkene geometry: NCIA_HB300SPXx10:3.06_085 reference_value: -0.861 group: XH-P tags: "NH-P,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06 ammonia ... phosphaalkene 0.90 curve: 3.06 curve_name: ammonia ... phosphaalkene curve_x: 0.90 shortname: 3.06_0.90_ammonia--phosphaalkene geometry: NCIA_HB300SPXx10:3.06_090 reference_value: -1.945 group: XH-P tags: "NH-P,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06 ammonia ... phosphaalkene 0.95 curve: 3.06 curve_name: ammonia ... phosphaalkene curve_x: 0.95 shortname: 3.06_0.95_ammonia--phosphaalkene geometry: NCIA_HB300SPXx10:3.06_095 reference_value: -2.480 group: XH-P tags: "NH-P,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06 ammonia ... phosphaalkene 1.00 curve: 3.06 curve_name: ammonia ... phosphaalkene curve_x: 1.00 shortname: 3.06_1.00_ammonia--phosphaalkene geometry: NCIA_HB300SPXx10:3.06_100 reference_value: -2.666 group: XH-P tags: "NH-P,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06 ammonia ... phosphaalkene 1.05 curve: 3.06 curve_name: ammonia ... phosphaalkene curve_x: 1.05 shortname: 3.06_1.05_ammonia--phosphaalkene geometry: NCIA_HB300SPXx10:3.06_105 reference_value: -2.641 group: XH-P tags: "NH-P,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06 ammonia ... phosphaalkene 1.10 curve: 3.06 curve_name: ammonia ... phosphaalkene curve_x: 1.10 shortname: 3.06_1.10_ammonia--phosphaalkene geometry: NCIA_HB300SPXx10:3.06_110 reference_value: -2.496 group: XH-P tags: "NH-P,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06 ammonia ... phosphaalkene 1.25 curve: 3.06 curve_name: ammonia ... phosphaalkene curve_x: 1.25 shortname: 3.06_1.25_ammonia--phosphaalkene geometry: NCIA_HB300SPXx10:3.06_125 reference_value: -1.825 group: XH-P tags: "NH-P,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06 ammonia ... phosphaalkene 1.50 curve: 3.06 curve_name: ammonia ... phosphaalkene curve_x: 1.50 shortname: 3.06_1.50_ammonia--phosphaalkene geometry: NCIA_HB300SPXx10:3.06_150 reference_value: -0.928 group: XH-P tags: "NH-P,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.06 ammonia ... phosphaalkene 2.00 curve: 3.06 curve_name: ammonia ... phosphaalkene curve_x: 2.00 shortname: 3.06_2.00_ammonia--phosphaalkene geometry: NCIA_HB300SPXx10:3.06_200 reference_value: -0.266 group: XH-P tags: "NH-P,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07 ammonia ... trimethylphosphine 0.80 curve: 3.07 curve_name: ammonia ... trimethylphosphine curve_x: 0.80 shortname: 3.07_0.80_ammonia--trimethylphosphine geometry: NCIA_HB300SPXx10:3.07_080 reference_value: 0.658 group: XH-P tags: "NH-P,scaling0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07 ammonia ... trimethylphosphine 0.85 curve: 3.07 curve_name: ammonia ... trimethylphosphine curve_x: 0.85 shortname: 3.07_0.85_ammonia--trimethylphosphine geometry: NCIA_HB300SPXx10:3.07_085 reference_value: -1.416 group: XH-P tags: "NH-P,scaling0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07 ammonia ... trimethylphosphine 0.90 curve: 3.07 curve_name: ammonia ... trimethylphosphine curve_x: 0.90 shortname: 3.07_0.90_ammonia--trimethylphosphine geometry: NCIA_HB300SPXx10:3.07_090 reference_value: -2.558 group: XH-P tags: "NH-P,scaling0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07 ammonia ... trimethylphosphine 0.95 curve: 3.07 curve_name: ammonia ... trimethylphosphine curve_x: 0.95 shortname: 3.07_0.95_ammonia--trimethylphosphine geometry: NCIA_HB300SPXx10:3.07_095 reference_value: -3.095 group: XH-P tags: "NH-P,scaling0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07 ammonia ... trimethylphosphine 1.00 curve: 3.07 curve_name: ammonia ... trimethylphosphine curve_x: 1.00 shortname: 3.07_1.00_ammonia--trimethylphosphine geometry: NCIA_HB300SPXx10:3.07_100 reference_value: -3.253 group: XH-P tags: "NH-P,scaling1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07 ammonia ... trimethylphosphine 1.05 curve: 3.07 curve_name: ammonia ... trimethylphosphine curve_x: 1.05 shortname: 3.07_1.05_ammonia--trimethylphosphine geometry: NCIA_HB300SPXx10:3.07_105 reference_value: -3.184 group: XH-P tags: "NH-P,scaling1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07 ammonia ... trimethylphosphine 1.10 curve: 3.07 curve_name: ammonia ... trimethylphosphine curve_x: 1.10 shortname: 3.07_1.10_ammonia--trimethylphosphine geometry: NCIA_HB300SPXx10:3.07_110 reference_value: -2.990 group: XH-P tags: "NH-P,scaling1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07 ammonia ... trimethylphosphine 1.25 curve: 3.07 curve_name: ammonia ... trimethylphosphine curve_x: 1.25 shortname: 3.07_1.25_ammonia--trimethylphosphine geometry: NCIA_HB300SPXx10:3.07_125 reference_value: -2.183 group: XH-P tags: "NH-P,scaling1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07 ammonia ... trimethylphosphine 1.50 curve: 3.07 curve_name: ammonia ... trimethylphosphine curve_x: 1.50 shortname: 3.07_1.50_ammonia--trimethylphosphine geometry: NCIA_HB300SPXx10:3.07_150 reference_value: -1.133 group: XH-P tags: "NH-P,scaling1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.07 ammonia ... trimethylphosphine 2.00 curve: 3.07 curve_name: ammonia ... trimethylphosphine curve_x: 2.00 shortname: 3.07_2.00_ammonia--trimethylphosphine geometry: NCIA_HB300SPXx10:3.07_200 reference_value: -0.336 group: XH-P tags: "NH-P,scaling2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08 ammonia ... trimethylphosphite 0.80 curve: 3.08 curve_name: ammonia ... trimethylphosphite curve_x: 0.80 shortname: 3.08_0.80_ammonia--trimethylphosphite geometry: NCIA_HB300SPXx10:3.08_080 reference_value: 1.208 group: XH-P tags: "NH-P,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08 ammonia ... trimethylphosphite 0.85 curve: 3.08 curve_name: ammonia ... trimethylphosphite curve_x: 0.85 shortname: 3.08_0.85_ammonia--trimethylphosphite geometry: NCIA_HB300SPXx10:3.08_085 reference_value: -0.911 group: XH-P tags: "NH-P,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08 ammonia ... trimethylphosphite 0.90 curve: 3.08 curve_name: ammonia ... trimethylphosphite curve_x: 0.90 shortname: 3.08_0.90_ammonia--trimethylphosphite geometry: NCIA_HB300SPXx10:3.08_090 reference_value: -2.114 group: XH-P tags: "NH-P,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08 ammonia ... trimethylphosphite 0.95 curve: 3.08 curve_name: ammonia ... trimethylphosphite curve_x: 0.95 shortname: 3.08_0.95_ammonia--trimethylphosphite geometry: NCIA_HB300SPXx10:3.08_095 reference_value: -2.711 group: XH-P tags: "NH-P,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08 ammonia ... trimethylphosphite 1.00 curve: 3.08 curve_name: ammonia ... trimethylphosphite curve_x: 1.00 shortname: 3.08_1.00_ammonia--trimethylphosphite geometry: NCIA_HB300SPXx10:3.08_100 reference_value: -2.920 group: XH-P tags: "NH-P,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08 ammonia ... trimethylphosphite 1.05 curve: 3.08 curve_name: ammonia ... trimethylphosphite curve_x: 1.05 shortname: 3.08_1.05_ammonia--trimethylphosphite geometry: NCIA_HB300SPXx10:3.08_105 reference_value: -2.892 group: XH-P tags: "NH-P,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08 ammonia ... trimethylphosphite 1.10 curve: 3.08 curve_name: ammonia ... trimethylphosphite curve_x: 1.10 shortname: 3.08_1.10_ammonia--trimethylphosphite geometry: NCIA_HB300SPXx10:3.08_110 reference_value: -2.726 group: XH-P tags: "NH-P,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08 ammonia ... trimethylphosphite 1.25 curve: 3.08 curve_name: ammonia ... trimethylphosphite curve_x: 1.25 shortname: 3.08_1.25_ammonia--trimethylphosphite geometry: NCIA_HB300SPXx10:3.08_125 reference_value: -1.969 group: XH-P tags: "NH-P,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08 ammonia ... trimethylphosphite 1.50 curve: 3.08 curve_name: ammonia ... trimethylphosphite curve_x: 1.50 shortname: 3.08_1.50_ammonia--trimethylphosphite geometry: NCIA_HB300SPXx10:3.08_150 reference_value: -0.958 group: XH-P tags: "NH-P,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.08 ammonia ... trimethylphosphite 2.00 curve: 3.08 curve_name: ammonia ... trimethylphosphite curve_x: 2.00 shortname: 3.08_2.00_ammonia--trimethylphosphite geometry: NCIA_HB300SPXx10:3.08_200 reference_value: -0.230 group: XH-P tags: "NH-P,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09 methylamine ... trimethylphosphine 0.80 curve: 3.09 curve_name: methylamine ... trimethylphosphine curve_x: 0.80 shortname: 3.09_0.80_methylamine--trimethylphosphine geometry: NCIA_HB300SPXx10:3.09_080 reference_value: 0.609 group: XH-P tags: "NH-P,scaling0.80,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09 methylamine ... trimethylphosphine 0.85 curve: 3.09 curve_name: methylamine ... trimethylphosphine curve_x: 0.85 shortname: 3.09_0.85_methylamine--trimethylphosphine geometry: NCIA_HB300SPXx10:3.09_085 reference_value: -1.787 group: XH-P tags: "NH-P,scaling0.85,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09 methylamine ... trimethylphosphine 0.90 curve: 3.09 curve_name: methylamine ... trimethylphosphine curve_x: 0.90 shortname: 3.09_0.90_methylamine--trimethylphosphine geometry: NCIA_HB300SPXx10:3.09_090 reference_value: -3.082 group: XH-P tags: "NH-P,scaling0.90,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09 methylamine ... trimethylphosphine 0.95 curve: 3.09 curve_name: methylamine ... trimethylphosphine curve_x: 0.95 shortname: 3.09_0.95_methylamine--trimethylphosphine geometry: NCIA_HB300SPXx10:3.09_095 reference_value: -3.672 group: XH-P tags: "NH-P,scaling0.95,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09 methylamine ... trimethylphosphine 1.00 curve: 3.09 curve_name: methylamine ... trimethylphosphine curve_x: 1.00 shortname: 3.09_1.00_methylamine--trimethylphosphine geometry: NCIA_HB300SPXx10:3.09_100 reference_value: -3.823 group: XH-P tags: "NH-P,scaling1.00,equilibrium,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09 methylamine ... trimethylphosphine 1.05 curve: 3.09 curve_name: methylamine ... trimethylphosphine curve_x: 1.05 shortname: 3.09_1.05_methylamine--trimethylphosphine geometry: NCIA_HB300SPXx10:3.09_105 reference_value: -3.716 group: XH-P tags: "NH-P,scaling1.05,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09 methylamine ... trimethylphosphine 1.10 curve: 3.09 curve_name: methylamine ... trimethylphosphine curve_x: 1.10 shortname: 3.09_1.10_methylamine--trimethylphosphine geometry: NCIA_HB300SPXx10:3.09_110 reference_value: -3.469 group: XH-P tags: "NH-P,scaling1.10,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09 methylamine ... trimethylphosphine 1.25 curve: 3.09 curve_name: methylamine ... trimethylphosphine curve_x: 1.25 shortname: 3.09_1.25_methylamine--trimethylphosphine geometry: NCIA_HB300SPXx10:3.09_125 reference_value: -2.498 group: XH-P tags: "NH-P,scaling1.25,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09 methylamine ... trimethylphosphine 1.50 curve: 3.09 curve_name: methylamine ... trimethylphosphine curve_x: 1.50 shortname: 3.09_1.50_methylamine--trimethylphosphine geometry: NCIA_HB300SPXx10:3.09_150 reference_value: -1.271 group: XH-P tags: "NH-P,scaling1.50,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 3.09 methylamine ... trimethylphosphine 2.00 curve: 3.09 curve_name: methylamine ... trimethylphosphine curve_x: 2.00 shortname: 3.09_2.00_methylamine--trimethylphosphine geometry: NCIA_HB300SPXx10:3.09_200 reference_value: -0.364 group: XH-P tags: "NH-P,scaling2.00,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10 N-methylacetamide ... phosphaalkene 0.80 curve: 3.10 curve_name: N-methylacetamide ... phosphaalkene curve_x: 0.80 shortname: 3.10_0.80_Nmethylacetamide--phosphaalkene geometry: NCIA_HB300SPXx10:3.10_080 reference_value: 0.758 group: XH-P tags: "NH-P,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10 N-methylacetamide ... phosphaalkene 0.85 curve: 3.10 curve_name: N-methylacetamide ... phosphaalkene curve_x: 0.85 shortname: 3.10_0.85_Nmethylacetamide--phosphaalkene geometry: NCIA_HB300SPXx10:3.10_085 reference_value: -2.242 group: XH-P tags: "NH-P,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10 N-methylacetamide ... phosphaalkene 0.90 curve: 3.10 curve_name: N-methylacetamide ... phosphaalkene curve_x: 0.90 shortname: 3.10_0.90_Nmethylacetamide--phosphaalkene geometry: NCIA_HB300SPXx10:3.10_090 reference_value: -3.940 group: XH-P tags: "NH-P,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10 N-methylacetamide ... phosphaalkene 0.95 curve: 3.10 curve_name: N-methylacetamide ... phosphaalkene curve_x: 0.95 shortname: 3.10_0.95_Nmethylacetamide--phosphaalkene geometry: NCIA_HB300SPXx10:3.10_095 reference_value: -4.769 group: XH-P tags: "NH-P,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10 N-methylacetamide ... phosphaalkene 1.00 curve: 3.10 curve_name: N-methylacetamide ... phosphaalkene curve_x: 1.00 shortname: 3.10_1.00_Nmethylacetamide--phosphaalkene geometry: NCIA_HB300SPXx10:3.10_100 reference_value: -5.035 group: XH-P tags: "NH-P,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10 N-methylacetamide ... phosphaalkene 1.05 curve: 3.10 curve_name: N-methylacetamide ... phosphaalkene curve_x: 1.05 shortname: 3.10_1.05_Nmethylacetamide--phosphaalkene geometry: NCIA_HB300SPXx10:3.10_105 reference_value: -4.953 group: XH-P tags: "NH-P,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10 N-methylacetamide ... phosphaalkene 1.10 curve: 3.10 curve_name: N-methylacetamide ... phosphaalkene curve_x: 1.10 shortname: 3.10_1.10_Nmethylacetamide--phosphaalkene geometry: NCIA_HB300SPXx10:3.10_110 reference_value: -4.669 group: XH-P tags: "NH-P,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10 N-methylacetamide ... phosphaalkene 1.25 curve: 3.10 curve_name: N-methylacetamide ... phosphaalkene curve_x: 1.25 shortname: 3.10_1.25_Nmethylacetamide--phosphaalkene geometry: NCIA_HB300SPXx10:3.10_125 reference_value: -3.413 group: XH-P tags: "NH-P,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10 N-methylacetamide ... phosphaalkene 1.50 curve: 3.10 curve_name: N-methylacetamide ... phosphaalkene curve_x: 1.50 shortname: 3.10_1.50_Nmethylacetamide--phosphaalkene geometry: NCIA_HB300SPXx10:3.10_150 reference_value: -1.700 group: XH-P tags: "NH-P,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.10 N-methylacetamide ... phosphaalkene 2.00 curve: 3.10 curve_name: N-methylacetamide ... phosphaalkene curve_x: 2.00 shortname: 3.10_2.00_Nmethylacetamide--phosphaalkene geometry: NCIA_HB300SPXx10:3.10_200 reference_value: -0.403 group: XH-P tags: "NH-P,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11 N-methylacetamide ... phosphaalkyne 0.80 curve: 3.11 curve_name: N-methylacetamide ... phosphaalkyne curve_x: 0.80 shortname: 3.11_0.80_Nmethylacetamide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.11_080 reference_value: 0.891 group: XH-P tags: "NH-P,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11 N-methylacetamide ... phosphaalkyne 0.85 curve: 3.11 curve_name: N-methylacetamide ... phosphaalkyne curve_x: 0.85 shortname: 3.11_0.85_Nmethylacetamide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.11_085 reference_value: -1.762 group: XH-P tags: "NH-P,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11 N-methylacetamide ... phosphaalkyne 0.90 curve: 3.11 curve_name: N-methylacetamide ... phosphaalkyne curve_x: 0.90 shortname: 3.11_0.90_Nmethylacetamide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.11_090 reference_value: -3.246 group: XH-P tags: "NH-P,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11 N-methylacetamide ... phosphaalkyne 0.95 curve: 3.11 curve_name: N-methylacetamide ... phosphaalkyne curve_x: 0.95 shortname: 3.11_0.95_Nmethylacetamide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.11_095 reference_value: -3.961 group: XH-P tags: "NH-P,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11 N-methylacetamide ... phosphaalkyne 1.00 curve: 3.11 curve_name: N-methylacetamide ... phosphaalkyne curve_x: 1.00 shortname: 3.11_1.00_Nmethylacetamide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.11_100 reference_value: -4.183 group: XH-P tags: "NH-P,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11 N-methylacetamide ... phosphaalkyne 1.05 curve: 3.11 curve_name: N-methylacetamide ... phosphaalkyne curve_x: 1.05 shortname: 3.11_1.05_Nmethylacetamide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.11_105 reference_value: -4.106 group: XH-P tags: "NH-P,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11 N-methylacetamide ... phosphaalkyne 1.10 curve: 3.11 curve_name: N-methylacetamide ... phosphaalkyne curve_x: 1.10 shortname: 3.11_1.10_Nmethylacetamide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.11_110 reference_value: -3.858 group: XH-P tags: "NH-P,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11 N-methylacetamide ... phosphaalkyne 1.25 curve: 3.11 curve_name: N-methylacetamide ... phosphaalkyne curve_x: 1.25 shortname: 3.11_1.25_Nmethylacetamide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.11_125 reference_value: -2.786 group: XH-P tags: "NH-P,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11 N-methylacetamide ... phosphaalkyne 1.50 curve: 3.11 curve_name: N-methylacetamide ... phosphaalkyne curve_x: 1.50 shortname: 3.11_1.50_Nmethylacetamide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.11_150 reference_value: -1.358 group: XH-P tags: "NH-P,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.11 N-methylacetamide ... phosphaalkyne 2.00 curve: 3.11 curve_name: N-methylacetamide ... phosphaalkyne curve_x: 2.00 shortname: 3.11_2.00_Nmethylacetamide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.11_200 reference_value: -0.308 group: XH-P tags: "NH-P,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12 N-methylacetamide ... phosphine 0.80 curve: 3.12 curve_name: N-methylacetamide ... phosphine curve_x: 0.80 shortname: 3.12_0.80_Nmethylacetamide--phosphine geometry: NCIA_HB300SPXx10:3.12_080 reference_value: 0.820 group: XH-P tags: "NH-P,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12 N-methylacetamide ... phosphine 0.85 curve: 3.12 curve_name: N-methylacetamide ... phosphine curve_x: 0.85 shortname: 3.12_0.85_Nmethylacetamide--phosphine geometry: NCIA_HB300SPXx10:3.12_085 reference_value: -1.195 group: XH-P tags: "NH-P,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12 N-methylacetamide ... phosphine 0.90 curve: 3.12 curve_name: N-methylacetamide ... phosphine curve_x: 0.90 shortname: 3.12_0.90_Nmethylacetamide--phosphine geometry: NCIA_HB300SPXx10:3.12_090 reference_value: -2.320 group: XH-P tags: "NH-P,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12 N-methylacetamide ... phosphine 0.95 curve: 3.12 curve_name: N-methylacetamide ... phosphine curve_x: 0.95 shortname: 3.12_0.95_Nmethylacetamide--phosphine geometry: NCIA_HB300SPXx10:3.12_095 reference_value: -2.870 group: XH-P tags: "NH-P,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12 N-methylacetamide ... phosphine 1.00 curve: 3.12 curve_name: N-methylacetamide ... phosphine curve_x: 1.00 shortname: 3.12_1.00_Nmethylacetamide--phosphine geometry: NCIA_HB300SPXx10:3.12_100 reference_value: -3.060 group: XH-P tags: "NH-P,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12 N-methylacetamide ... phosphine 1.05 curve: 3.12 curve_name: N-methylacetamide ... phosphine curve_x: 1.05 shortname: 3.12_1.05_Nmethylacetamide--phosphine geometry: NCIA_HB300SPXx10:3.12_105 reference_value: -3.032 group: XH-P tags: "NH-P,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12 N-methylacetamide ... phosphine 1.10 curve: 3.12 curve_name: N-methylacetamide ... phosphine curve_x: 1.10 shortname: 3.12_1.10_Nmethylacetamide--phosphine geometry: NCIA_HB300SPXx10:3.12_110 reference_value: -2.880 group: XH-P tags: "NH-P,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12 N-methylacetamide ... phosphine 1.25 curve: 3.12 curve_name: N-methylacetamide ... phosphine curve_x: 1.25 shortname: 3.12_1.25_Nmethylacetamide--phosphine geometry: NCIA_HB300SPXx10:3.12_125 reference_value: -2.183 group: XH-P tags: "NH-P,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12 N-methylacetamide ... phosphine 1.50 curve: 3.12 curve_name: N-methylacetamide ... phosphine curve_x: 1.50 shortname: 3.12_1.50_Nmethylacetamide--phosphine geometry: NCIA_HB300SPXx10:3.12_150 reference_value: -1.223 group: XH-P tags: "NH-P,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.12 N-methylacetamide ... phosphine 2.00 curve: 3.12 curve_name: N-methylacetamide ... phosphine curve_x: 2.00 shortname: 3.12_2.00_Nmethylacetamide--phosphine geometry: NCIA_HB300SPXx10:3.12_200 reference_value: -0.443 group: XH-P tags: "NH-P,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13 N-methylacetamide ... trimethylphosphite 0.80 curve: 3.13 curve_name: N-methylacetamide ... trimethylphosphite curve_x: 0.80 shortname: 3.13_0.80_Nmethylacetamide--trimethylphosphite geometry: NCIA_HB300SPXx10:3.13_080 reference_value: 0.147 group: XH-P tags: "NH-P,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13 N-methylacetamide ... trimethylphosphite 0.85 curve: 3.13 curve_name: N-methylacetamide ... trimethylphosphite curve_x: 0.85 shortname: 3.13_0.85_Nmethylacetamide--trimethylphosphite geometry: NCIA_HB300SPXx10:3.13_085 reference_value: -2.610 group: XH-P tags: "NH-P,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13 N-methylacetamide ... trimethylphosphite 0.90 curve: 3.13 curve_name: N-methylacetamide ... trimethylphosphite curve_x: 0.90 shortname: 3.13_0.90_Nmethylacetamide--trimethylphosphite geometry: NCIA_HB300SPXx10:3.13_090 reference_value: -4.186 group: XH-P tags: "NH-P,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13 N-methylacetamide ... trimethylphosphite 0.95 curve: 3.13 curve_name: N-methylacetamide ... trimethylphosphite curve_x: 0.95 shortname: 3.13_0.95_Nmethylacetamide--trimethylphosphite geometry: NCIA_HB300SPXx10:3.13_095 reference_value: -4.972 group: XH-P tags: "NH-P,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13 N-methylacetamide ... trimethylphosphite 1.00 curve: 3.13 curve_name: N-methylacetamide ... trimethylphosphite curve_x: 1.00 shortname: 3.13_1.00_Nmethylacetamide--trimethylphosphite geometry: NCIA_HB300SPXx10:3.13_100 reference_value: -5.247 group: XH-P tags: "NH-P,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13 N-methylacetamide ... trimethylphosphite 1.05 curve: 3.13 curve_name: N-methylacetamide ... trimethylphosphite curve_x: 1.05 shortname: 3.13_1.05_Nmethylacetamide--trimethylphosphite geometry: NCIA_HB300SPXx10:3.13_105 reference_value: -5.198 group: XH-P tags: "NH-P,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13 N-methylacetamide ... trimethylphosphite 1.10 curve: 3.13 curve_name: N-methylacetamide ... trimethylphosphite curve_x: 1.10 shortname: 3.13_1.10_Nmethylacetamide--trimethylphosphite geometry: NCIA_HB300SPXx10:3.13_110 reference_value: -4.958 group: XH-P tags: "NH-P,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13 N-methylacetamide ... trimethylphosphite 1.25 curve: 3.13 curve_name: N-methylacetamide ... trimethylphosphite curve_x: 1.25 shortname: 3.13_1.25_Nmethylacetamide--trimethylphosphite geometry: NCIA_HB300SPXx10:3.13_125 reference_value: -3.808 group: XH-P tags: "NH-P,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13 N-methylacetamide ... trimethylphosphite 1.50 curve: 3.13 curve_name: N-methylacetamide ... trimethylphosphite curve_x: 1.50 shortname: 3.13_1.50_Nmethylacetamide--trimethylphosphite geometry: NCIA_HB300SPXx10:3.13_150 reference_value: -2.101 group: XH-P tags: "NH-P,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.13 N-methylacetamide ... trimethylphosphite 2.00 curve: 3.13 curve_name: N-methylacetamide ... trimethylphosphite curve_x: 2.00 shortname: 3.13_2.00_Nmethylacetamide--trimethylphosphite geometry: NCIA_HB300SPXx10:3.13_200 reference_value: -0.621 group: XH-P tags: "NH-P,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14 acetic acid ... phosphine 0.80 curve: 3.14 curve_name: acetic acid ... phosphine curve_x: 0.80 shortname: 3.14_0.80_aceticacid--phosphine geometry: NCIA_HB300SPXx10:3.14_080 reference_value: 0.411 group: XH-P tags: "OH-P,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14 acetic acid ... phosphine 0.85 curve: 3.14 curve_name: acetic acid ... phosphine curve_x: 0.85 shortname: 3.14_0.85_aceticacid--phosphine geometry: NCIA_HB300SPXx10:3.14_085 reference_value: -2.279 group: XH-P tags: "OH-P,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14 acetic acid ... phosphine 0.90 curve: 3.14 curve_name: acetic acid ... phosphine curve_x: 0.90 shortname: 3.14_0.90_aceticacid--phosphine geometry: NCIA_HB300SPXx10:3.14_090 reference_value: -3.784 group: XH-P tags: "OH-P,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14 acetic acid ... phosphine 0.95 curve: 3.14 curve_name: acetic acid ... phosphine curve_x: 0.95 shortname: 3.14_0.95_aceticacid--phosphine geometry: NCIA_HB300SPXx10:3.14_095 reference_value: -4.514 group: XH-P tags: "OH-P,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14 acetic acid ... phosphine 1.00 curve: 3.14 curve_name: acetic acid ... phosphine curve_x: 1.00 shortname: 3.14_1.00_aceticacid--phosphine geometry: NCIA_HB300SPXx10:3.14_100 reference_value: -4.750 group: XH-P tags: "OH-P,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14 acetic acid ... phosphine 1.05 curve: 3.14 curve_name: acetic acid ... phosphine curve_x: 1.05 shortname: 3.14_1.05_aceticacid--phosphine geometry: NCIA_HB300SPXx10:3.14_105 reference_value: -4.682 group: XH-P tags: "OH-P,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14 acetic acid ... phosphine 1.10 curve: 3.14 curve_name: acetic acid ... phosphine curve_x: 1.10 shortname: 3.14_1.10_aceticacid--phosphine geometry: NCIA_HB300SPXx10:3.14_110 reference_value: -4.438 group: XH-P tags: "OH-P,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14 acetic acid ... phosphine 1.25 curve: 3.14 curve_name: acetic acid ... phosphine curve_x: 1.25 shortname: 3.14_1.25_aceticacid--phosphine geometry: NCIA_HB300SPXx10:3.14_125 reference_value: -3.342 group: XH-P tags: "OH-P,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14 acetic acid ... phosphine 1.50 curve: 3.14 curve_name: acetic acid ... phosphine curve_x: 1.50 shortname: 3.14_1.50_aceticacid--phosphine geometry: NCIA_HB300SPXx10:3.14_150 reference_value: -1.786 group: XH-P tags: "OH-P,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.14 acetic acid ... phosphine 2.00 curve: 3.14 curve_name: acetic acid ... phosphine curve_x: 2.00 shortname: 3.14_2.00_aceticacid--phosphine geometry: NCIA_HB300SPXx10:3.14_200 reference_value: -0.489 group: XH-P tags: "OH-P,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15 methanol ... phosphaalkyne 0.80 curve: 3.15 curve_name: methanol ... phosphaalkyne curve_x: 0.80 shortname: 3.15_0.80_methanol--phosphaalkyne geometry: NCIA_HB300SPXx10:3.15_080 reference_value: 1.778 group: XH-P tags: "OH-P,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15 methanol ... phosphaalkyne 0.85 curve: 3.15 curve_name: methanol ... phosphaalkyne curve_x: 0.85 shortname: 3.15_0.85_methanol--phosphaalkyne geometry: NCIA_HB300SPXx10:3.15_085 reference_value: -1.307 group: XH-P tags: "OH-P,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15 methanol ... phosphaalkyne 0.90 curve: 3.15 curve_name: methanol ... phosphaalkyne curve_x: 0.90 shortname: 3.15_0.90_methanol--phosphaalkyne geometry: NCIA_HB300SPXx10:3.15_090 reference_value: -2.953 group: XH-P tags: "OH-P,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15 methanol ... phosphaalkyne 0.95 curve: 3.15 curve_name: methanol ... phosphaalkyne curve_x: 0.95 shortname: 3.15_0.95_methanol--phosphaalkyne geometry: NCIA_HB300SPXx10:3.15_095 reference_value: -3.693 group: XH-P tags: "OH-P,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15 methanol ... phosphaalkyne 1.00 curve: 3.15 curve_name: methanol ... phosphaalkyne curve_x: 1.00 shortname: 3.15_1.00_methanol--phosphaalkyne geometry: NCIA_HB300SPXx10:3.15_100 reference_value: -3.886 group: XH-P tags: "OH-P,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15 methanol ... phosphaalkyne 1.05 curve: 3.15 curve_name: methanol ... phosphaalkyne curve_x: 1.05 shortname: 3.15_1.05_methanol--phosphaalkyne geometry: NCIA_HB300SPXx10:3.15_105 reference_value: -3.767 group: XH-P tags: "OH-P,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15 methanol ... phosphaalkyne 1.10 curve: 3.15 curve_name: methanol ... phosphaalkyne curve_x: 1.10 shortname: 3.15_1.10_methanol--phosphaalkyne geometry: NCIA_HB300SPXx10:3.15_110 reference_value: -3.485 group: XH-P tags: "OH-P,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15 methanol ... phosphaalkyne 1.25 curve: 3.15 curve_name: methanol ... phosphaalkyne curve_x: 1.25 shortname: 3.15_1.25_methanol--phosphaalkyne geometry: NCIA_HB300SPXx10:3.15_125 reference_value: -2.412 group: XH-P tags: "OH-P,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15 methanol ... phosphaalkyne 1.50 curve: 3.15 curve_name: methanol ... phosphaalkyne curve_x: 1.50 shortname: 3.15_1.50_methanol--phosphaalkyne geometry: NCIA_HB300SPXx10:3.15_150 reference_value: -1.155 group: XH-P tags: "OH-P,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.15 methanol ... phosphaalkyne 2.00 curve: 3.15 curve_name: methanol ... phosphaalkyne curve_x: 2.00 shortname: 3.15_2.00_methanol--phosphaalkyne geometry: NCIA_HB300SPXx10:3.15_200 reference_value: -0.321 group: XH-P tags: "OH-P,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16 methanol ... phosphorine 0.80 curve: 3.16 curve_name: methanol ... phosphorine curve_x: 0.80 shortname: 3.16_0.80_methanol--phosphorine geometry: NCIA_HB300SPXx10:3.16_080 reference_value: 0.572 group: XH-P tags: "OH-P,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16 methanol ... phosphorine 0.85 curve: 3.16 curve_name: methanol ... phosphorine curve_x: 0.85 shortname: 3.16_0.85_methanol--phosphorine geometry: NCIA_HB300SPXx10:3.16_085 reference_value: -1.639 group: XH-P tags: "OH-P,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16 methanol ... phosphorine 0.90 curve: 3.16 curve_name: methanol ... phosphorine curve_x: 0.90 shortname: 3.16_0.90_methanol--phosphorine geometry: NCIA_HB300SPXx10:3.16_090 reference_value: -2.840 group: XH-P tags: "OH-P,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16 methanol ... phosphorine 0.95 curve: 3.16 curve_name: methanol ... phosphorine curve_x: 0.95 shortname: 3.16_0.95_methanol--phosphorine geometry: NCIA_HB300SPXx10:3.16_095 reference_value: -3.393 group: XH-P tags: "OH-P,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16 methanol ... phosphorine 1.00 curve: 3.16 curve_name: methanol ... phosphorine curve_x: 1.00 shortname: 3.16_1.00_methanol--phosphorine geometry: NCIA_HB300SPXx10:3.16_100 reference_value: -3.543 group: XH-P tags: "OH-P,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16 methanol ... phosphorine 1.05 curve: 3.16 curve_name: methanol ... phosphorine curve_x: 1.05 shortname: 3.16_1.05_methanol--phosphorine geometry: NCIA_HB300SPXx10:3.16_105 reference_value: -3.455 group: XH-P tags: "OH-P,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16 methanol ... phosphorine 1.10 curve: 3.16 curve_name: methanol ... phosphorine curve_x: 1.10 shortname: 3.16_1.10_methanol--phosphorine geometry: NCIA_HB300SPXx10:3.16_110 reference_value: -3.237 group: XH-P tags: "OH-P,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16 methanol ... phosphorine 1.25 curve: 3.16 curve_name: methanol ... phosphorine curve_x: 1.25 shortname: 3.16_1.25_methanol--phosphorine geometry: NCIA_HB300SPXx10:3.16_125 reference_value: -2.363 group: XH-P tags: "OH-P,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16 methanol ... phosphorine 1.50 curve: 3.16 curve_name: methanol ... phosphorine curve_x: 1.50 shortname: 3.16_1.50_methanol--phosphorine geometry: NCIA_HB300SPXx10:3.16_150 reference_value: -1.243 group: XH-P tags: "OH-P,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.16 methanol ... phosphorine 2.00 curve: 3.16 curve_name: methanol ... phosphorine curve_x: 2.00 shortname: 3.16_2.00_methanol--phosphorine geometry: NCIA_HB300SPXx10:3.16_200 reference_value: -0.397 group: XH-P tags: "OH-P,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17 methanol ... trimethylphosphite 0.80 curve: 3.17 curve_name: methanol ... trimethylphosphite curve_x: 0.80 shortname: 3.17_0.80_methanol--trimethylphosphite geometry: NCIA_HB300SPXx10:3.17_080 reference_value: 0.078 group: XH-P tags: "OH-P,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17 methanol ... trimethylphosphite 0.85 curve: 3.17 curve_name: methanol ... trimethylphosphite curve_x: 0.85 shortname: 3.17_0.85_methanol--trimethylphosphite geometry: NCIA_HB300SPXx10:3.17_085 reference_value: -2.653 group: XH-P tags: "OH-P,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17 methanol ... trimethylphosphite 0.90 curve: 3.17 curve_name: methanol ... trimethylphosphite curve_x: 0.90 shortname: 3.17_0.90_methanol--trimethylphosphite geometry: NCIA_HB300SPXx10:3.17_090 reference_value: -4.207 group: XH-P tags: "OH-P,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17 methanol ... trimethylphosphite 0.95 curve: 3.17 curve_name: methanol ... trimethylphosphite curve_x: 0.95 shortname: 3.17_0.95_methanol--trimethylphosphite geometry: NCIA_HB300SPXx10:3.17_095 reference_value: -4.976 group: XH-P tags: "OH-P,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17 methanol ... trimethylphosphite 1.00 curve: 3.17 curve_name: methanol ... trimethylphosphite curve_x: 1.00 shortname: 3.17_1.00_methanol--trimethylphosphite geometry: NCIA_HB300SPXx10:3.17_100 reference_value: -5.232 group: XH-P tags: "OH-P,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17 methanol ... trimethylphosphite 1.05 curve: 3.17 curve_name: methanol ... trimethylphosphite curve_x: 1.05 shortname: 3.17_1.05_methanol--trimethylphosphite geometry: NCIA_HB300SPXx10:3.17_105 reference_value: -5.166 group: XH-P tags: "OH-P,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17 methanol ... trimethylphosphite 1.10 curve: 3.17 curve_name: methanol ... trimethylphosphite curve_x: 1.10 shortname: 3.17_1.10_methanol--trimethylphosphite geometry: NCIA_HB300SPXx10:3.17_110 reference_value: -4.908 group: XH-P tags: "OH-P,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17 methanol ... trimethylphosphite 1.25 curve: 3.17 curve_name: methanol ... trimethylphosphite curve_x: 1.25 shortname: 3.17_1.25_methanol--trimethylphosphite geometry: NCIA_HB300SPXx10:3.17_125 reference_value: -3.717 group: XH-P tags: "OH-P,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17 methanol ... trimethylphosphite 1.50 curve: 3.17 curve_name: methanol ... trimethylphosphite curve_x: 1.50 shortname: 3.17_1.50_methanol--trimethylphosphite geometry: NCIA_HB300SPXx10:3.17_150 reference_value: -1.987 group: XH-P tags: "OH-P,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.17 methanol ... trimethylphosphite 2.00 curve: 3.17 curve_name: methanol ... trimethylphosphite curve_x: 2.00 shortname: 3.17_2.00_methanol--trimethylphosphite geometry: NCIA_HB300SPXx10:3.17_200 reference_value: -0.550 group: XH-P tags: "OH-P,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18 acetic acid ... phosphorus 0.80 curve: 3.18 curve_name: acetic acid ... phosphorus curve_x: 0.80 shortname: 3.18_0.80_aceticacid--P4 geometry: NCIA_HB300SPXx10:3.18_080 reference_value: 1.481 group: XH-P tags: "OH-Px2,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18 acetic acid ... phosphorus 0.85 curve: 3.18 curve_name: acetic acid ... phosphorus curve_x: 0.85 shortname: 3.18_0.85_aceticacid--P4 geometry: NCIA_HB300SPXx10:3.18_085 reference_value: -1.078 group: XH-P tags: "OH-Px2,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18 acetic acid ... phosphorus 0.90 curve: 3.18 curve_name: acetic acid ... phosphorus curve_x: 0.90 shortname: 3.18_0.90_aceticacid--P4 geometry: NCIA_HB300SPXx10:3.18_090 reference_value: -2.491 group: XH-P tags: "OH-Px2,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18 acetic acid ... phosphorus 0.95 curve: 3.18 curve_name: acetic acid ... phosphorus curve_x: 0.95 shortname: 3.18_0.95_aceticacid--P4 geometry: NCIA_HB300SPXx10:3.18_095 reference_value: -3.159 group: XH-P tags: "OH-Px2,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18 acetic acid ... phosphorus 1.00 curve: 3.18 curve_name: acetic acid ... phosphorus curve_x: 1.00 shortname: 3.18_1.00_aceticacid--P4 geometry: NCIA_HB300SPXx10:3.18_100 reference_value: -3.364 group: XH-P tags: "OH-Px2,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18 acetic acid ... phosphorus 1.05 curve: 3.18 curve_name: acetic acid ... phosphorus curve_x: 1.05 shortname: 3.18_1.05_aceticacid--P4 geometry: NCIA_HB300SPXx10:3.18_105 reference_value: -3.295 group: XH-P tags: "OH-Px2,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18 acetic acid ... phosphorus 1.10 curve: 3.18 curve_name: acetic acid ... phosphorus curve_x: 1.10 shortname: 3.18_1.10_aceticacid--P4 geometry: NCIA_HB300SPXx10:3.18_110 reference_value: -3.078 group: XH-P tags: "OH-Px2,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18 acetic acid ... phosphorus 1.25 curve: 3.18 curve_name: acetic acid ... phosphorus curve_x: 1.25 shortname: 3.18_1.25_aceticacid--P4 geometry: NCIA_HB300SPXx10:3.18_125 reference_value: -2.170 group: XH-P tags: "OH-Px2,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18 acetic acid ... phosphorus 1.50 curve: 3.18 curve_name: acetic acid ... phosphorus curve_x: 1.50 shortname: 3.18_1.50_aceticacid--P4 geometry: NCIA_HB300SPXx10:3.18_150 reference_value: -1.030 group: XH-P tags: "OH-Px2,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.18 acetic acid ... phosphorus 2.00 curve: 3.18 curve_name: acetic acid ... phosphorus curve_x: 2.00 shortname: 3.18_2.00_aceticacid--P4 geometry: NCIA_HB300SPXx10:3.18_200 reference_value: -0.242 group: XH-P tags: "OH-Px2,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19 methanol ... phosphorus 0.80 curve: 3.19 curve_name: methanol ... phosphorus curve_x: 0.80 shortname: 3.19_0.80_methanol--P4 geometry: NCIA_HB300SPXx10:3.19_080 reference_value: 1.962 group: XH-P tags: "OH-Px2,scaling0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19 methanol ... phosphorus 0.85 curve: 3.19 curve_name: methanol ... phosphorus curve_x: 0.85 shortname: 3.19_0.85_methanol--P4 geometry: NCIA_HB300SPXx10:3.19_085 reference_value: -0.336 group: XH-P tags: "OH-Px2,scaling0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19 methanol ... phosphorus 0.90 curve: 3.19 curve_name: methanol ... phosphorus curve_x: 0.90 shortname: 3.19_0.90_methanol--P4 geometry: NCIA_HB300SPXx10:3.19_090 reference_value: -1.596 group: XH-P tags: "OH-Px2,scaling0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19 methanol ... phosphorus 0.95 curve: 3.19 curve_name: methanol ... phosphorus curve_x: 0.95 shortname: 3.19_0.95_methanol--P4 geometry: NCIA_HB300SPXx10:3.19_095 reference_value: -2.194 group: XH-P tags: "OH-Px2,scaling0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19 methanol ... phosphorus 1.00 curve: 3.19 curve_name: methanol ... phosphorus curve_x: 1.00 shortname: 3.19_1.00_methanol--P4 geometry: NCIA_HB300SPXx10:3.19_100 reference_value: -2.388 group: XH-P tags: "OH-Px2,scaling1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19 methanol ... phosphorus 1.05 curve: 3.19 curve_name: methanol ... phosphorus curve_x: 1.05 shortname: 3.19_1.05_methanol--P4 geometry: NCIA_HB300SPXx10:3.19_105 reference_value: -2.346 group: XH-P tags: "OH-Px2,scaling1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19 methanol ... phosphorus 1.10 curve: 3.19 curve_name: methanol ... phosphorus curve_x: 1.10 shortname: 3.19_1.10_methanol--P4 geometry: NCIA_HB300SPXx10:3.19_110 reference_value: -2.178 group: XH-P tags: "OH-Px2,scaling1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19 methanol ... phosphorus 1.25 curve: 3.19 curve_name: methanol ... phosphorus curve_x: 1.25 shortname: 3.19_1.25_methanol--P4 geometry: NCIA_HB300SPXx10:3.19_125 reference_value: -1.481 group: XH-P tags: "OH-Px2,scaling1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19 methanol ... phosphorus 1.50 curve: 3.19 curve_name: methanol ... phosphorus curve_x: 1.50 shortname: 3.19_1.50_methanol--P4 geometry: NCIA_HB300SPXx10:3.19_150 reference_value: -0.655 group: XH-P tags: "OH-Px2,scaling1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.19 methanol ... phosphorus 2.00 curve: 3.19 curve_name: methanol ... phosphorus curve_x: 2.00 shortname: 3.19_2.00_methanol--P4 geometry: NCIA_HB300SPXx10:3.19_200 reference_value: -0.142 group: XH-P tags: "OH-Px2,scaling2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20 water ... phosphorus 0.80 curve: 3.20 curve_name: water ... phosphorus curve_x: 0.80 shortname: 3.20_0.80_water--P4 geometry: NCIA_HB300SPXx10:3.20_080 reference_value: 1.925 group: XH-P tags: "OH-Px2,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20 water ... phosphorus 0.85 curve: 3.20 curve_name: water ... phosphorus curve_x: 0.85 shortname: 3.20_0.85_water--P4 geometry: NCIA_HB300SPXx10:3.20_085 reference_value: 0.237 group: XH-P tags: "OH-Px2,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20 water ... phosphorus 0.90 curve: 3.20 curve_name: water ... phosphorus curve_x: 0.90 shortname: 3.20_0.90_water--P4 geometry: NCIA_HB300SPXx10:3.20_090 reference_value: -0.713 group: XH-P tags: "OH-Px2,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20 water ... phosphorus 0.95 curve: 3.20 curve_name: water ... phosphorus curve_x: 0.95 shortname: 3.20_0.95_water--P4 geometry: NCIA_HB300SPXx10:3.20_095 reference_value: -1.189 group: XH-P tags: "OH-Px2,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20 water ... phosphorus 1.00 curve: 3.20 curve_name: water ... phosphorus curve_x: 1.00 shortname: 3.20_1.00_water--P4 geometry: NCIA_HB300SPXx10:3.20_100 reference_value: -1.374 group: XH-P tags: "OH-Px2,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20 water ... phosphorus 1.05 curve: 3.20 curve_name: water ... phosphorus curve_x: 1.05 shortname: 3.20_1.05_water--P4 geometry: NCIA_HB300SPXx10:3.20_105 reference_value: -1.387 group: XH-P tags: "OH-Px2,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20 water ... phosphorus 1.10 curve: 3.20 curve_name: water ... phosphorus curve_x: 1.10 shortname: 3.20_1.10_water--P4 geometry: NCIA_HB300SPXx10:3.20_110 reference_value: -1.306 group: XH-P tags: "OH-Px2,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20 water ... phosphorus 1.25 curve: 3.20 curve_name: water ... phosphorus curve_x: 1.25 shortname: 3.20_1.25_water--P4 geometry: NCIA_HB300SPXx10:3.20_125 reference_value: -0.901 group: XH-P tags: "OH-Px2,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20 water ... phosphorus 1.50 curve: 3.20 curve_name: water ... phosphorus curve_x: 1.50 shortname: 3.20_1.50_water--P4 geometry: NCIA_HB300SPXx10:3.20_150 reference_value: -0.399 group: XH-P tags: "OH-Px2,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.20 water ... phosphorus 2.00 curve: 3.20 curve_name: water ... phosphorus curve_x: 2.00 shortname: 3.20_2.00_water--P4 geometry: NCIA_HB300SPXx10:3.20_200 reference_value: -0.088 group: XH-P tags: "OH-Px2,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21 difluorophosphine ... phosphorus 0.80 curve: 3.21 curve_name: difluorophosphine ... phosphorus curve_x: 0.80 shortname: 3.21_0.80_phosphineF2--P4 geometry: NCIA_HB300SPXx10:3.21_080 reference_value: 3.355 group: XH-P tags: "PH-P,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21 difluorophosphine ... phosphorus 0.85 curve: 3.21 curve_name: difluorophosphine ... phosphorus curve_x: 0.85 shortname: 3.21_0.85_phosphineF2--P4 geometry: NCIA_HB300SPXx10:3.21_085 reference_value: 0.570 group: XH-P tags: "PH-P,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21 difluorophosphine ... phosphorus 0.90 curve: 3.21 curve_name: difluorophosphine ... phosphorus curve_x: 0.90 shortname: 3.21_0.90_phosphineF2--P4 geometry: NCIA_HB300SPXx10:3.21_090 reference_value: -0.962 group: XH-P tags: "PH-P,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21 difluorophosphine ... phosphorus 0.95 curve: 3.21 curve_name: difluorophosphine ... phosphorus curve_x: 0.95 shortname: 3.21_0.95_phosphineF2--P4 geometry: NCIA_HB300SPXx10:3.21_095 reference_value: -1.713 group: XH-P tags: "PH-P,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21 difluorophosphine ... phosphorus 1.00 curve: 3.21 curve_name: difluorophosphine ... phosphorus curve_x: 1.00 shortname: 3.21_1.00_phosphineF2--P4 geometry: NCIA_HB300SPXx10:3.21_100 reference_value: -1.997 group: XH-P tags: "PH-P,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21 difluorophosphine ... phosphorus 1.05 curve: 3.21 curve_name: difluorophosphine ... phosphorus curve_x: 1.05 shortname: 3.21_1.05_phosphineF2--P4 geometry: NCIA_HB300SPXx10:3.21_105 reference_value: -2.015 group: XH-P tags: "PH-P,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21 difluorophosphine ... phosphorus 1.10 curve: 3.21 curve_name: difluorophosphine ... phosphorus curve_x: 1.10 shortname: 3.21_1.10_phosphineF2--P4 geometry: NCIA_HB300SPXx10:3.21_110 reference_value: -1.892 group: XH-P tags: "PH-P,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21 difluorophosphine ... phosphorus 1.25 curve: 3.21 curve_name: difluorophosphine ... phosphorus curve_x: 1.25 shortname: 3.21_1.25_phosphineF2--P4 geometry: NCIA_HB300SPXx10:3.21_125 reference_value: -1.290 group: XH-P tags: "PH-P,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21 difluorophosphine ... phosphorus 1.50 curve: 3.21 curve_name: difluorophosphine ... phosphorus curve_x: 1.50 shortname: 3.21_1.50_phosphineF2--P4 geometry: NCIA_HB300SPXx10:3.21_150 reference_value: -0.566 group: XH-P tags: "PH-P,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.21 difluorophosphine ... phosphorus 2.00 curve: 3.21 curve_name: difluorophosphine ... phosphorus curve_x: 2.00 shortname: 3.21_2.00_phosphineF2--P4 geometry: NCIA_HB300SPXx10:3.21_200 reference_value: -0.124 group: XH-P tags: "PH-P,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22 methanethiol ... phosphorine 0.80 curve: 3.22 curve_name: methanethiol ... phosphorine curve_x: 0.80 shortname: 3.22_0.80_methanethiol--phosphorine geometry: NCIA_HB300SPXx10:3.22_080 reference_value: 1.948 group: XH-P tags: "SH-P,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22 methanethiol ... phosphorine 0.85 curve: 3.22 curve_name: methanethiol ... phosphorine curve_x: 0.85 shortname: 3.22_0.85_methanethiol--phosphorine geometry: NCIA_HB300SPXx10:3.22_085 reference_value: -0.728 group: XH-P tags: "SH-P,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22 methanethiol ... phosphorine 0.90 curve: 3.22 curve_name: methanethiol ... phosphorine curve_x: 0.90 shortname: 3.22_0.90_methanethiol--phosphorine geometry: NCIA_HB300SPXx10:3.22_090 reference_value: -2.213 group: XH-P tags: "SH-P,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22 methanethiol ... phosphorine 0.95 curve: 3.22 curve_name: methanethiol ... phosphorine curve_x: 0.95 shortname: 3.22_0.95_methanethiol--phosphorine geometry: NCIA_HB300SPXx10:3.22_095 reference_value: -2.931 group: XH-P tags: "SH-P,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22 methanethiol ... phosphorine 1.00 curve: 3.22 curve_name: methanethiol ... phosphorine curve_x: 1.00 shortname: 3.22_1.00_methanethiol--phosphorine geometry: NCIA_HB300SPXx10:3.22_100 reference_value: -3.175 group: XH-P tags: "SH-P,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22 methanethiol ... phosphorine 1.05 curve: 3.22 curve_name: methanethiol ... phosphorine curve_x: 1.05 shortname: 3.22_1.05_methanethiol--phosphorine geometry: NCIA_HB300SPXx10:3.22_105 reference_value: -3.138 group: XH-P tags: "SH-P,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22 methanethiol ... phosphorine 1.10 curve: 3.22 curve_name: methanethiol ... phosphorine curve_x: 1.10 shortname: 3.22_1.10_methanethiol--phosphorine geometry: NCIA_HB300SPXx10:3.22_110 reference_value: -2.947 group: XH-P tags: "SH-P,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22 methanethiol ... phosphorine 1.25 curve: 3.22 curve_name: methanethiol ... phosphorine curve_x: 1.25 shortname: 3.22_1.25_methanethiol--phosphorine geometry: NCIA_HB300SPXx10:3.22_125 reference_value: -2.110 group: XH-P tags: "SH-P,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22 methanethiol ... phosphorine 1.50 curve: 3.22 curve_name: methanethiol ... phosphorine curve_x: 1.50 shortname: 3.22_1.50_methanethiol--phosphorine geometry: NCIA_HB300SPXx10:3.22_150 reference_value: -1.051 group: XH-P tags: "SH-P,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.22 methanethiol ... phosphorine 2.00 curve: 3.22 curve_name: methanethiol ... phosphorine curve_x: 2.00 shortname: 3.22_2.00_methanethiol--phosphorine geometry: NCIA_HB300SPXx10:3.22_200 reference_value: -0.301 group: XH-P tags: "SH-P,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23 methanethiol ... trimethylphosphine 0.80 curve: 3.23 curve_name: methanethiol ... trimethylphosphine curve_x: 0.80 shortname: 3.23_0.80_methanethiol--trimethylphosphine geometry: NCIA_HB300SPXx10:3.23_080 reference_value: 0.700 group: XH-P tags: "SH-P,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23 methanethiol ... trimethylphosphine 0.85 curve: 3.23 curve_name: methanethiol ... trimethylphosphine curve_x: 0.85 shortname: 3.23_0.85_methanethiol--trimethylphosphine geometry: NCIA_HB300SPXx10:3.23_085 reference_value: -1.509 group: XH-P tags: "SH-P,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23 methanethiol ... trimethylphosphine 0.90 curve: 3.23 curve_name: methanethiol ... trimethylphosphine curve_x: 0.90 shortname: 3.23_0.90_methanethiol--trimethylphosphine geometry: NCIA_HB300SPXx10:3.23_090 reference_value: -2.760 group: XH-P tags: "SH-P,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23 methanethiol ... trimethylphosphine 0.95 curve: 3.23 curve_name: methanethiol ... trimethylphosphine curve_x: 0.95 shortname: 3.23_0.95_methanethiol--trimethylphosphine geometry: NCIA_HB300SPXx10:3.23_095 reference_value: -3.379 group: XH-P tags: "SH-P,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23 methanethiol ... trimethylphosphine 1.00 curve: 3.23 curve_name: methanethiol ... trimethylphosphine curve_x: 1.00 shortname: 3.23_1.00_methanethiol--trimethylphosphine geometry: NCIA_HB300SPXx10:3.23_100 reference_value: -3.587 group: XH-P tags: "SH-P,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23 methanethiol ... trimethylphosphine 1.05 curve: 3.23 curve_name: methanethiol ... trimethylphosphine curve_x: 1.05 shortname: 3.23_1.05_methanethiol--trimethylphosphine geometry: NCIA_HB300SPXx10:3.23_105 reference_value: -3.545 group: XH-P tags: "SH-P,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23 methanethiol ... trimethylphosphine 1.10 curve: 3.23 curve_name: methanethiol ... trimethylphosphine curve_x: 1.10 shortname: 3.23_1.10_methanethiol--trimethylphosphine geometry: NCIA_HB300SPXx10:3.23_110 reference_value: -3.356 group: XH-P tags: "SH-P,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23 methanethiol ... trimethylphosphine 1.25 curve: 3.23 curve_name: methanethiol ... trimethylphosphine curve_x: 1.25 shortname: 3.23_1.25_methanethiol--trimethylphosphine geometry: NCIA_HB300SPXx10:3.23_125 reference_value: -2.502 group: XH-P tags: "SH-P,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23 methanethiol ... trimethylphosphine 1.50 curve: 3.23 curve_name: methanethiol ... trimethylphosphine curve_x: 1.50 shortname: 3.23_1.50_methanethiol--trimethylphosphine geometry: NCIA_HB300SPXx10:3.23_150 reference_value: -1.329 group: XH-P tags: "SH-P,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.23 methanethiol ... trimethylphosphine 2.00 curve: 3.23 curve_name: methanethiol ... trimethylphosphine curve_x: 2.00 shortname: 3.23_2.00_methanethiol--trimethylphosphine geometry: NCIA_HB300SPXx10:3.23_200 reference_value: -0.411 group: XH-P tags: "SH-P,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24 sulfane ... phosphaalkyne 0.80 curve: 3.24 curve_name: sulfane ... phosphaalkyne curve_x: 0.80 shortname: 3.24_0.80_sulfane--phosphaalkyne geometry: NCIA_HB300SPXx10:3.24_080 reference_value: 1.653 group: XH-P tags: "SH-P,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24 sulfane ... phosphaalkyne 0.85 curve: 3.24 curve_name: sulfane ... phosphaalkyne curve_x: 0.85 shortname: 3.24_0.85_sulfane--phosphaalkyne geometry: NCIA_HB300SPXx10:3.24_085 reference_value: -0.460 group: XH-P tags: "SH-P,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24 sulfane ... phosphaalkyne 0.90 curve: 3.24 curve_name: sulfane ... phosphaalkyne curve_x: 0.90 shortname: 3.24_0.90_sulfane--phosphaalkyne geometry: NCIA_HB300SPXx10:3.24_090 reference_value: -1.649 group: XH-P tags: "SH-P,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24 sulfane ... phosphaalkyne 0.95 curve: 3.24 curve_name: sulfane ... phosphaalkyne curve_x: 0.95 shortname: 3.24_0.95_sulfane--phosphaalkyne geometry: NCIA_HB300SPXx10:3.24_095 reference_value: -2.238 group: XH-P tags: "SH-P,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24 sulfane ... phosphaalkyne 1.00 curve: 3.24 curve_name: sulfane ... phosphaalkyne curve_x: 1.00 shortname: 3.24_1.00_sulfane--phosphaalkyne geometry: NCIA_HB300SPXx10:3.24_100 reference_value: -2.449 group: XH-P tags: "SH-P,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24 sulfane ... phosphaalkyne 1.05 curve: 3.24 curve_name: sulfane ... phosphaalkyne curve_x: 1.05 shortname: 3.24_1.05_sulfane--phosphaalkyne geometry: NCIA_HB300SPXx10:3.24_105 reference_value: -2.432 group: XH-P tags: "SH-P,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24 sulfane ... phosphaalkyne 1.10 curve: 3.24 curve_name: sulfane ... phosphaalkyne curve_x: 1.10 shortname: 3.24_1.10_sulfane--phosphaalkyne geometry: NCIA_HB300SPXx10:3.24_110 reference_value: -2.289 group: XH-P tags: "SH-P,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24 sulfane ... phosphaalkyne 1.25 curve: 3.24 curve_name: sulfane ... phosphaalkyne curve_x: 1.25 shortname: 3.24_1.25_sulfane--phosphaalkyne geometry: NCIA_HB300SPXx10:3.24_125 reference_value: -1.621 group: XH-P tags: "SH-P,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24 sulfane ... phosphaalkyne 1.50 curve: 3.24 curve_name: sulfane ... phosphaalkyne curve_x: 1.50 shortname: 3.24_1.50_sulfane--phosphaalkyne geometry: NCIA_HB300SPXx10:3.24_150 reference_value: -0.753 group: XH-P tags: "SH-P,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.24 sulfane ... phosphaalkyne 2.00 curve: 3.24 curve_name: sulfane ... phosphaalkyne curve_x: 2.00 shortname: 3.24_2.00_sulfane--phosphaalkyne geometry: NCIA_HB300SPXx10:3.24_200 reference_value: -0.165 group: XH-P tags: "SH-P,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25 sulfane ... phosphine 0.80 curve: 3.25 curve_name: sulfane ... phosphine curve_x: 0.80 shortname: 3.25_0.80_sulfane--phosphine geometry: NCIA_HB300SPXx10:3.25_080 reference_value: 1.467 group: XH-P tags: "SH-P,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25 sulfane ... phosphine 0.85 curve: 3.25 curve_name: sulfane ... phosphine curve_x: 0.85 shortname: 3.25_0.85_sulfane--phosphine geometry: NCIA_HB300SPXx10:3.25_085 reference_value: -0.017 group: XH-P tags: "SH-P,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25 sulfane ... phosphine 0.90 curve: 3.25 curve_name: sulfane ... phosphine curve_x: 0.90 shortname: 3.25_0.90_sulfane--phosphine geometry: NCIA_HB300SPXx10:3.25_090 reference_value: -0.865 group: XH-P tags: "SH-P,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25 sulfane ... phosphine 0.95 curve: 3.25 curve_name: sulfane ... phosphine curve_x: 0.95 shortname: 3.25_0.95_sulfane--phosphine geometry: NCIA_HB300SPXx10:3.25_095 reference_value: -1.302 group: XH-P tags: "SH-P,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25 sulfane ... phosphine 1.00 curve: 3.25 curve_name: sulfane ... phosphine curve_x: 1.00 shortname: 3.25_1.00_sulfane--phosphine geometry: NCIA_HB300SPXx10:3.25_100 reference_value: -1.478 group: XH-P tags: "SH-P,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25 sulfane ... phosphine 1.05 curve: 3.25 curve_name: sulfane ... phosphine curve_x: 1.05 shortname: 3.25_1.05_sulfane--phosphine geometry: NCIA_HB300SPXx10:3.25_105 reference_value: -1.499 group: XH-P tags: "SH-P,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25 sulfane ... phosphine 1.10 curve: 3.25 curve_name: sulfane ... phosphine curve_x: 1.10 shortname: 3.25_1.10_sulfane--phosphine geometry: NCIA_HB300SPXx10:3.25_110 reference_value: -1.431 group: XH-P tags: "SH-P,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25 sulfane ... phosphine 1.25 curve: 3.25 curve_name: sulfane ... phosphine curve_x: 1.25 shortname: 3.25_1.25_sulfane--phosphine geometry: NCIA_HB300SPXx10:3.25_125 reference_value: -1.053 group: XH-P tags: "SH-P,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25 sulfane ... phosphine 1.50 curve: 3.25 curve_name: sulfane ... phosphine curve_x: 1.50 shortname: 3.25_1.50_sulfane--phosphine geometry: NCIA_HB300SPXx10:3.25_150 reference_value: -0.539 group: XH-P tags: "SH-P,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.25 sulfane ... phosphine 2.00 curve: 3.25 curve_name: sulfane ... phosphine curve_x: 2.00 shortname: 3.25_2.00_sulfane--phosphine geometry: NCIA_HB300SPXx10:3.25_200 reference_value: -0.165 group: XH-P tags: "SH-P,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26 sulfane ... phosphorine 0.80 curve: 3.26 curve_name: sulfane ... phosphorine curve_x: 0.80 shortname: 3.26_0.80_sulfane--phosphorine geometry: NCIA_HB300SPXx10:3.26_080 reference_value: 1.282 group: XH-P tags: "SH-P,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26 sulfane ... phosphorine 0.85 curve: 3.26 curve_name: sulfane ... phosphorine curve_x: 0.85 shortname: 3.26_0.85_sulfane--phosphorine geometry: NCIA_HB300SPXx10:3.26_085 reference_value: -0.555 group: XH-P tags: "SH-P,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26 sulfane ... phosphorine 0.90 curve: 3.26 curve_name: sulfane ... phosphorine curve_x: 0.90 shortname: 3.26_0.90_sulfane--phosphorine geometry: NCIA_HB300SPXx10:3.26_090 reference_value: -1.580 group: XH-P tags: "SH-P,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26 sulfane ... phosphorine 0.95 curve: 3.26 curve_name: sulfane ... phosphorine curve_x: 0.95 shortname: 3.26_0.95_sulfane--phosphorine geometry: NCIA_HB300SPXx10:3.26_095 reference_value: -2.080 group: XH-P tags: "SH-P,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26 sulfane ... phosphorine 1.00 curve: 3.26 curve_name: sulfane ... phosphorine curve_x: 1.00 shortname: 3.26_1.00_sulfane--phosphorine geometry: NCIA_HB300SPXx10:3.26_100 reference_value: -2.255 group: XH-P tags: "SH-P,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26 sulfane ... phosphorine 1.05 curve: 3.26 curve_name: sulfane ... phosphorine curve_x: 1.05 shortname: 3.26_1.05_sulfane--phosphorine geometry: NCIA_HB300SPXx10:3.26_105 reference_value: -2.235 group: XH-P tags: "SH-P,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26 sulfane ... phosphorine 1.10 curve: 3.26 curve_name: sulfane ... phosphorine curve_x: 1.10 shortname: 3.26_1.10_sulfane--phosphorine geometry: NCIA_HB300SPXx10:3.26_110 reference_value: -2.108 group: XH-P tags: "SH-P,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26 sulfane ... phosphorine 1.25 curve: 3.26 curve_name: sulfane ... phosphorine curve_x: 1.25 shortname: 3.26_1.25_sulfane--phosphorine geometry: NCIA_HB300SPXx10:3.26_125 reference_value: -1.532 group: XH-P tags: "SH-P,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26 sulfane ... phosphorine 1.50 curve: 3.26 curve_name: sulfane ... phosphorine curve_x: 1.50 shortname: 3.26_1.50_sulfane--phosphorine geometry: NCIA_HB300SPXx10:3.26_150 reference_value: -0.785 group: XH-P tags: "SH-P,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.26 sulfane ... phosphorine 2.00 curve: 3.26 curve_name: sulfane ... phosphorine curve_x: 2.00 shortname: 3.26_2.00_sulfane--phosphorine geometry: NCIA_HB300SPXx10:3.26_200 reference_value: -0.240 group: XH-P tags: "SH-P,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27 sulfane ... trimethylphosphine 0.80 curve: 3.27 curve_name: sulfane ... trimethylphosphine curve_x: 0.80 shortname: 3.27_0.80_sulfane--trimethylphosphine geometry: NCIA_HB300SPXx10:3.27_080 reference_value: 0.968 group: XH-P tags: "SH-P,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27 sulfane ... trimethylphosphine 0.85 curve: 3.27 curve_name: sulfane ... trimethylphosphine curve_x: 0.85 shortname: 3.27_0.85_sulfane--trimethylphosphine geometry: NCIA_HB300SPXx10:3.27_085 reference_value: -1.001 group: XH-P tags: "SH-P,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27 sulfane ... trimethylphosphine 0.90 curve: 3.27 curve_name: sulfane ... trimethylphosphine curve_x: 0.90 shortname: 3.27_0.90_sulfane--trimethylphosphine geometry: NCIA_HB300SPXx10:3.27_090 reference_value: -2.175 group: XH-P tags: "SH-P,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27 sulfane ... trimethylphosphine 0.95 curve: 3.27 curve_name: sulfane ... trimethylphosphine curve_x: 0.95 shortname: 3.27_0.95_sulfane--trimethylphosphine geometry: NCIA_HB300SPXx10:3.27_095 reference_value: -2.804 group: XH-P tags: "SH-P,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27 sulfane ... trimethylphosphine 1.00 curve: 3.27 curve_name: sulfane ... trimethylphosphine curve_x: 1.00 shortname: 3.27_1.00_sulfane--trimethylphosphine geometry: NCIA_HB300SPXx10:3.27_100 reference_value: -3.072 group: XH-P tags: "SH-P,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27 sulfane ... trimethylphosphine 1.05 curve: 3.27 curve_name: sulfane ... trimethylphosphine curve_x: 1.05 shortname: 3.27_1.05_sulfane--trimethylphosphine geometry: NCIA_HB300SPXx10:3.27_105 reference_value: -3.106 group: XH-P tags: "SH-P,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27 sulfane ... trimethylphosphine 1.10 curve: 3.27 curve_name: sulfane ... trimethylphosphine curve_x: 1.10 shortname: 3.27_1.10_sulfane--trimethylphosphine geometry: NCIA_HB300SPXx10:3.27_110 reference_value: -2.998 group: XH-P tags: "SH-P,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27 sulfane ... trimethylphosphine 1.25 curve: 3.27 curve_name: sulfane ... trimethylphosphine curve_x: 1.25 shortname: 3.27_1.25_sulfane--trimethylphosphine geometry: NCIA_HB300SPXx10:3.27_125 reference_value: -2.332 group: XH-P tags: "SH-P,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27 sulfane ... trimethylphosphine 1.50 curve: 3.27 curve_name: sulfane ... trimethylphosphine curve_x: 1.50 shortname: 3.27_1.50_sulfane--trimethylphosphine geometry: NCIA_HB300SPXx10:3.27_150 reference_value: -1.293 group: XH-P tags: "SH-P,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.27 sulfane ... trimethylphosphine 2.00 curve: 3.27 curve_name: sulfane ... trimethylphosphine curve_x: 2.00 shortname: 3.27_2.00_sulfane--trimethylphosphine geometry: NCIA_HB300SPXx10:3.27_200 reference_value: -0.410 group: XH-P tags: "SH-P,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28 hydrogenfluoride ... phosphaalkene 0.80 curve: 3.28 curve_name: hydrogenfluoride ... phosphaalkene curve_x: 0.80 shortname: 3.28_0.80_hydrogenfluoride--phosphaalkene geometry: NCIA_HB300SPXx10:3.28_080 reference_value: -0.326 group: XH-P tags: "FH-P,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28 hydrogenfluoride ... phosphaalkene 0.85 curve: 3.28 curve_name: hydrogenfluoride ... phosphaalkene curve_x: 0.85 shortname: 3.28_0.85_hydrogenfluoride--phosphaalkene geometry: NCIA_HB300SPXx10:3.28_085 reference_value: -3.589 group: XH-P tags: "FH-P,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28 hydrogenfluoride ... phosphaalkene 0.90 curve: 3.28 curve_name: hydrogenfluoride ... phosphaalkene curve_x: 0.90 shortname: 3.28_0.90_hydrogenfluoride--phosphaalkene geometry: NCIA_HB300SPXx10:3.28_090 reference_value: -5.452 group: XH-P tags: "FH-P,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28 hydrogenfluoride ... phosphaalkene 0.95 curve: 3.28 curve_name: hydrogenfluoride ... phosphaalkene curve_x: 0.95 shortname: 3.28_0.95_hydrogenfluoride--phosphaalkene geometry: NCIA_HB300SPXx10:3.28_095 reference_value: -6.391 group: XH-P tags: "FH-P,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28 hydrogenfluoride ... phosphaalkene 1.00 curve: 3.28 curve_name: hydrogenfluoride ... phosphaalkene curve_x: 1.00 shortname: 3.28_1.00_hydrogenfluoride--phosphaalkene geometry: NCIA_HB300SPXx10:3.28_100 reference_value: -6.726 group: XH-P tags: "FH-P,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28 hydrogenfluoride ... phosphaalkene 1.05 curve: 3.28 curve_name: hydrogenfluoride ... phosphaalkene curve_x: 1.05 shortname: 3.28_1.05_hydrogenfluoride--phosphaalkene geometry: NCIA_HB300SPXx10:3.28_105 reference_value: -6.681 group: XH-P tags: "FH-P,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28 hydrogenfluoride ... phosphaalkene 1.10 curve: 3.28 curve_name: hydrogenfluoride ... phosphaalkene curve_x: 1.10 shortname: 3.28_1.10_hydrogenfluoride--phosphaalkene geometry: NCIA_HB300SPXx10:3.28_110 reference_value: -6.403 group: XH-P tags: "FH-P,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28 hydrogenfluoride ... phosphaalkene 1.25 curve: 3.28 curve_name: hydrogenfluoride ... phosphaalkene curve_x: 1.25 shortname: 3.28_1.25_hydrogenfluoride--phosphaalkene geometry: NCIA_HB300SPXx10:3.28_125 reference_value: -5.043 group: XH-P tags: "FH-P,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28 hydrogenfluoride ... phosphaalkene 1.50 curve: 3.28 curve_name: hydrogenfluoride ... phosphaalkene curve_x: 1.50 shortname: 3.28_1.50_hydrogenfluoride--phosphaalkene geometry: NCIA_HB300SPXx10:3.28_150 reference_value: -2.977 group: XH-P tags: "FH-P,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.28 hydrogenfluoride ... phosphaalkene 2.00 curve: 3.28 curve_name: hydrogenfluoride ... phosphaalkene curve_x: 2.00 shortname: 3.28_2.00_hydrogenfluoride--phosphaalkene geometry: NCIA_HB300SPXx10:3.28_200 reference_value: -1.106 group: XH-P tags: "FH-P,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.29 hydrogenfluoride ... phosphaalkyne 0.80 curve: 3.29 curve_name: hydrogenfluoride ... phosphaalkyne curve_x: 0.80 shortname: 3.29_0.80_hydrogenfluoride--phosphaalkyne geometry: NCIA_HB300SPXx10:3.29_080 reference_value: 1.154 group: XH-P tags: "FH-P,scaling0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.29 hydrogenfluoride ... phosphaalkyne 0.85 curve: 3.29 curve_name: hydrogenfluoride ... phosphaalkyne curve_x: 0.85 shortname: 3.29_0.85_hydrogenfluoride--phosphaalkyne geometry: NCIA_HB300SPXx10:3.29_085 reference_value: -1.801 group: XH-P tags: "FH-P,scaling0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.29 hydrogenfluoride ... phosphaalkyne 0.90 curve: 3.29 curve_name: hydrogenfluoride ... phosphaalkyne curve_x: 0.90 shortname: 3.29_0.90_hydrogenfluoride--phosphaalkyne geometry: NCIA_HB300SPXx10:3.29_090 reference_value: -3.474 group: XH-P tags: "FH-P,scaling0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.29 hydrogenfluoride ... phosphaalkyne 0.95 curve: 3.29 curve_name: hydrogenfluoride ... phosphaalkyne curve_x: 0.95 shortname: 3.29_0.95_hydrogenfluoride--phosphaalkyne geometry: NCIA_HB300SPXx10:3.29_095 reference_value: -4.294 group: XH-P tags: "FH-P,scaling0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.29 hydrogenfluoride ... phosphaalkyne 1.00 curve: 3.29 curve_name: hydrogenfluoride ... phosphaalkyne curve_x: 1.00 shortname: 3.29_1.00_hydrogenfluoride--phosphaalkyne geometry: NCIA_HB300SPXx10:3.29_100 reference_value: -4.562 group: XH-P tags: "FH-P,scaling1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.29 hydrogenfluoride ... phosphaalkyne 1.05 curve: 3.29 curve_name: hydrogenfluoride ... phosphaalkyne curve_x: 1.05 shortname: 3.29_1.05_hydrogenfluoride--phosphaalkyne geometry: NCIA_HB300SPXx10:3.29_105 reference_value: -4.490 group: XH-P tags: "FH-P,scaling1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.29 hydrogenfluoride ... phosphaalkyne 1.10 curve: 3.29 curve_name: hydrogenfluoride ... phosphaalkyne curve_x: 1.10 shortname: 3.29_1.10_hydrogenfluoride--phosphaalkyne geometry: NCIA_HB300SPXx10:3.29_110 reference_value: -4.222 group: XH-P tags: "FH-P,scaling1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.29 hydrogenfluoride ... phosphaalkyne 1.25 curve: 3.29 curve_name: hydrogenfluoride ... phosphaalkyne curve_x: 1.25 shortname: 3.29_1.25_hydrogenfluoride--phosphaalkyne geometry: NCIA_HB300SPXx10:3.29_125 reference_value: -3.032 group: XH-P tags: "FH-P,scaling1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.29 hydrogenfluoride ... phosphaalkyne 1.50 curve: 3.29 curve_name: hydrogenfluoride ... phosphaalkyne curve_x: 1.50 shortname: 3.29_1.50_hydrogenfluoride--phosphaalkyne geometry: NCIA_HB300SPXx10:3.29_150 reference_value: -1.437 group: XH-P tags: "FH-P,scaling1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.29 hydrogenfluoride ... phosphaalkyne 2.00 curve: 3.29 curve_name: hydrogenfluoride ... phosphaalkyne curve_x: 2.00 shortname: 3.29_2.00_hydrogenfluoride--phosphaalkyne geometry: NCIA_HB300SPXx10:3.29_200 reference_value: -0.283 group: XH-P tags: "FH-P,scaling2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.30 hydrogenfluoride ... phosphine 0.80 curve: 3.30 curve_name: hydrogenfluoride ... phosphine curve_x: 0.80 shortname: 3.30_0.80_hydrogenfluoride--phosphine geometry: NCIA_HB300SPXx10:3.30_080 reference_value: 0.812 group: XH-P tags: "FH-P,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.30 hydrogenfluoride ... phosphine 0.85 curve: 3.30 curve_name: hydrogenfluoride ... phosphine curve_x: 0.85 shortname: 3.30_0.85_hydrogenfluoride--phosphine geometry: NCIA_HB300SPXx10:3.30_085 reference_value: -2.255 group: XH-P tags: "FH-P,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.30 hydrogenfluoride ... phosphine 0.90 curve: 3.30 curve_name: hydrogenfluoride ... phosphine curve_x: 0.90 shortname: 3.30_0.90_hydrogenfluoride--phosphine geometry: NCIA_HB300SPXx10:3.30_090 reference_value: -3.999 group: XH-P tags: "FH-P,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.30 hydrogenfluoride ... phosphine 0.95 curve: 3.30 curve_name: hydrogenfluoride ... phosphine curve_x: 0.95 shortname: 3.30_0.95_hydrogenfluoride--phosphine geometry: NCIA_HB300SPXx10:3.30_095 reference_value: -4.881 group: XH-P tags: "FH-P,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.30 hydrogenfluoride ... phosphine 1.00 curve: 3.30 curve_name: hydrogenfluoride ... phosphine curve_x: 1.00 shortname: 3.30_1.00_hydrogenfluoride--phosphine geometry: NCIA_HB300SPXx10:3.30_100 reference_value: -5.207 group: XH-P tags: "FH-P,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.30 hydrogenfluoride ... phosphine 1.05 curve: 3.30 curve_name: hydrogenfluoride ... phosphine curve_x: 1.05 shortname: 3.30_1.05_hydrogenfluoride--phosphine geometry: NCIA_HB300SPXx10:3.30_105 reference_value: -5.186 group: XH-P tags: "FH-P,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.30 hydrogenfluoride ... phosphine 1.10 curve: 3.30 curve_name: hydrogenfluoride ... phosphine curve_x: 1.10 shortname: 3.30_1.10_hydrogenfluoride--phosphine geometry: NCIA_HB300SPXx10:3.30_110 reference_value: -4.958 group: XH-P tags: "FH-P,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.30 hydrogenfluoride ... phosphine 1.25 curve: 3.30 curve_name: hydrogenfluoride ... phosphine curve_x: 1.25 shortname: 3.30_1.25_hydrogenfluoride--phosphine geometry: NCIA_HB300SPXx10:3.30_125 reference_value: -3.820 group: XH-P tags: "FH-P,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.30 hydrogenfluoride ... phosphine 1.50 curve: 3.30 curve_name: hydrogenfluoride ... phosphine curve_x: 1.50 shortname: 3.30_1.50_hydrogenfluoride--phosphine geometry: NCIA_HB300SPXx10:3.30_150 reference_value: -2.143 group: XH-P tags: "FH-P,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.30 hydrogenfluoride ... phosphine 2.00 curve: 3.30 curve_name: hydrogenfluoride ... phosphine curve_x: 2.00 shortname: 3.30_2.00_hydrogenfluoride--phosphine geometry: NCIA_HB300SPXx10:3.30_200 reference_value: -0.730 group: XH-P tags: "FH-P,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.31 hydrogenfluoride ... phosphorine 0.80 curve: 3.31 curve_name: hydrogenfluoride ... phosphorine curve_x: 0.80 shortname: 3.31_0.80_hydrogenfluoride--phosphorine geometry: NCIA_HB300SPXx10:3.31_080 reference_value: 0.656 group: XH-P tags: "FH-P,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.31 hydrogenfluoride ... phosphorine 0.85 curve: 3.31 curve_name: hydrogenfluoride ... phosphorine curve_x: 0.85 shortname: 3.31_0.85_hydrogenfluoride--phosphorine geometry: NCIA_HB300SPXx10:3.31_085 reference_value: -2.349 group: XH-P tags: "FH-P,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.31 hydrogenfluoride ... phosphorine 0.90 curve: 3.31 curve_name: hydrogenfluoride ... phosphorine curve_x: 0.90 shortname: 3.31_0.90_hydrogenfluoride--phosphorine geometry: NCIA_HB300SPXx10:3.31_090 reference_value: -4.064 group: XH-P tags: "FH-P,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.31 hydrogenfluoride ... phosphorine 0.95 curve: 3.31 curve_name: hydrogenfluoride ... phosphorine curve_x: 0.95 shortname: 3.31_0.95_hydrogenfluoride--phosphorine geometry: NCIA_HB300SPXx10:3.31_095 reference_value: -4.933 group: XH-P tags: "FH-P,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.31 hydrogenfluoride ... phosphorine 1.00 curve: 3.31 curve_name: hydrogenfluoride ... phosphorine curve_x: 1.00 shortname: 3.31_1.00_hydrogenfluoride--phosphorine geometry: NCIA_HB300SPXx10:3.31_100 reference_value: -5.256 group: XH-P tags: "FH-P,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.31 hydrogenfluoride ... phosphorine 1.05 curve: 3.31 curve_name: hydrogenfluoride ... phosphorine curve_x: 1.05 shortname: 3.31_1.05_hydrogenfluoride--phosphorine geometry: NCIA_HB300SPXx10:3.31_105 reference_value: -5.237 group: XH-P tags: "FH-P,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.31 hydrogenfluoride ... phosphorine 1.10 curve: 3.31 curve_name: hydrogenfluoride ... phosphorine curve_x: 1.10 shortname: 3.31_1.10_hydrogenfluoride--phosphorine geometry: NCIA_HB300SPXx10:3.31_110 reference_value: -5.016 group: XH-P tags: "FH-P,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.31 hydrogenfluoride ... phosphorine 1.25 curve: 3.31 curve_name: hydrogenfluoride ... phosphorine curve_x: 1.25 shortname: 3.31_1.25_hydrogenfluoride--phosphorine geometry: NCIA_HB300SPXx10:3.31_125 reference_value: -3.904 group: XH-P tags: "FH-P,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.31 hydrogenfluoride ... phosphorine 1.50 curve: 3.31 curve_name: hydrogenfluoride ... phosphorine curve_x: 1.50 shortname: 3.31_1.50_hydrogenfluoride--phosphorine geometry: NCIA_HB300SPXx10:3.31_150 reference_value: -2.255 group: XH-P tags: "FH-P,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.31 hydrogenfluoride ... phosphorine 2.00 curve: 3.31 curve_name: hydrogenfluoride ... phosphorine curve_x: 2.00 shortname: 3.31_2.00_hydrogenfluoride--phosphorine geometry: NCIA_HB300SPXx10:3.31_200 reference_value: -0.828 group: XH-P tags: "FH-P,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.32 hydrogenfluoride ... trimethylphosphine 0.80 curve: 3.32 curve_name: hydrogenfluoride ... trimethylphosphine curve_x: 0.80 shortname: 3.32_0.80_hydrogenfluoride--trimethylphosphine geometry: NCIA_HB300SPXx10:3.32_080 reference_value: -1.853 group: XH-P tags: "FH-P,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.32 hydrogenfluoride ... trimethylphosphine 0.85 curve: 3.32 curve_name: hydrogenfluoride ... trimethylphosphine curve_x: 0.85 shortname: 3.32_0.85_hydrogenfluoride--trimethylphosphine geometry: NCIA_HB300SPXx10:3.32_085 reference_value: -5.858 group: XH-P tags: "FH-P,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.32 hydrogenfluoride ... trimethylphosphine 0.90 curve: 3.32 curve_name: hydrogenfluoride ... trimethylphosphine curve_x: 0.90 shortname: 3.32_0.90_hydrogenfluoride--trimethylphosphine geometry: NCIA_HB300SPXx10:3.32_090 reference_value: -8.173 group: XH-P tags: "FH-P,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.32 hydrogenfluoride ... trimethylphosphine 0.95 curve: 3.32 curve_name: hydrogenfluoride ... trimethylphosphine curve_x: 0.95 shortname: 3.32_0.95_hydrogenfluoride--trimethylphosphine geometry: NCIA_HB300SPXx10:3.32_095 reference_value: -9.354 group: XH-P tags: "FH-P,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.32 hydrogenfluoride ... trimethylphosphine 1.00 curve: 3.32 curve_name: hydrogenfluoride ... trimethylphosphine curve_x: 1.00 shortname: 3.32_1.00_hydrogenfluoride--trimethylphosphine geometry: NCIA_HB300SPXx10:3.32_100 reference_value: -9.784 group: XH-P tags: "FH-P,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.32 hydrogenfluoride ... trimethylphosphine 1.05 curve: 3.32 curve_name: hydrogenfluoride ... trimethylphosphine curve_x: 1.05 shortname: 3.32_1.05_hydrogenfluoride--trimethylphosphine geometry: NCIA_HB300SPXx10:3.32_105 reference_value: -9.726 group: XH-P tags: "FH-P,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.32 hydrogenfluoride ... trimethylphosphine 1.10 curve: 3.32 curve_name: hydrogenfluoride ... trimethylphosphine curve_x: 1.10 shortname: 3.32_1.10_hydrogenfluoride--trimethylphosphine geometry: NCIA_HB300SPXx10:3.32_110 reference_value: -9.364 group: XH-P tags: "FH-P,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.32 hydrogenfluoride ... trimethylphosphine 1.25 curve: 3.32 curve_name: hydrogenfluoride ... trimethylphosphine curve_x: 1.25 shortname: 3.32_1.25_hydrogenfluoride--trimethylphosphine geometry: NCIA_HB300SPXx10:3.32_125 reference_value: -7.518 group: XH-P tags: "FH-P,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.32 hydrogenfluoride ... trimethylphosphine 1.50 curve: 3.32 curve_name: hydrogenfluoride ... trimethylphosphine curve_x: 1.50 shortname: 3.32_1.50_hydrogenfluoride--trimethylphosphine geometry: NCIA_HB300SPXx10:3.32_150 reference_value: -4.547 group: XH-P tags: "FH-P,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.32 hydrogenfluoride ... trimethylphosphine 2.00 curve: 3.32 curve_name: hydrogenfluoride ... trimethylphosphine curve_x: 2.00 shortname: 3.32_2.00_hydrogenfluoride--trimethylphosphine geometry: NCIA_HB300SPXx10:3.32_200 reference_value: -1.676 group: XH-P tags: "FH-P,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.33 hydrogenfluoride ... trimethylphosphite 0.80 curve: 3.33 curve_name: hydrogenfluoride ... trimethylphosphite curve_x: 0.80 shortname: 3.33_0.80_hydrogenfluoride--trimethylphosphite geometry: NCIA_HB300SPXx10:3.33_080 reference_value: -1.232 group: XH-P tags: "FH-P,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.33 hydrogenfluoride ... trimethylphosphite 0.85 curve: 3.33 curve_name: hydrogenfluoride ... trimethylphosphite curve_x: 0.85 shortname: 3.33_0.85_hydrogenfluoride--trimethylphosphite geometry: NCIA_HB300SPXx10:3.33_085 reference_value: -5.092 group: XH-P tags: "FH-P,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.33 hydrogenfluoride ... trimethylphosphite 0.90 curve: 3.33 curve_name: hydrogenfluoride ... trimethylphosphite curve_x: 0.90 shortname: 3.33_0.90_hydrogenfluoride--trimethylphosphite geometry: NCIA_HB300SPXx10:3.33_090 reference_value: -7.313 group: XH-P tags: "FH-P,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.33 hydrogenfluoride ... trimethylphosphite 0.95 curve: 3.33 curve_name: hydrogenfluoride ... trimethylphosphite curve_x: 0.95 shortname: 3.33_0.95_hydrogenfluoride--trimethylphosphite geometry: NCIA_HB300SPXx10:3.33_095 reference_value: -8.438 group: XH-P tags: "FH-P,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.33 hydrogenfluoride ... trimethylphosphite 1.00 curve: 3.33 curve_name: hydrogenfluoride ... trimethylphosphite curve_x: 1.00 shortname: 3.33_1.00_hydrogenfluoride--trimethylphosphite geometry: NCIA_HB300SPXx10:3.33_100 reference_value: -8.839 group: XH-P tags: "FH-P,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.33 hydrogenfluoride ... trimethylphosphite 1.05 curve: 3.33 curve_name: hydrogenfluoride ... trimethylphosphite curve_x: 1.05 shortname: 3.33_1.05_hydrogenfluoride--trimethylphosphite geometry: NCIA_HB300SPXx10:3.33_105 reference_value: -8.774 group: XH-P tags: "FH-P,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.33 hydrogenfluoride ... trimethylphosphite 1.10 curve: 3.33 curve_name: hydrogenfluoride ... trimethylphosphite curve_x: 1.10 shortname: 3.33_1.10_hydrogenfluoride--trimethylphosphite geometry: NCIA_HB300SPXx10:3.33_110 reference_value: -8.420 group: XH-P tags: "FH-P,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.33 hydrogenfluoride ... trimethylphosphite 1.25 curve: 3.33 curve_name: hydrogenfluoride ... trimethylphosphite curve_x: 1.25 shortname: 3.33_1.25_hydrogenfluoride--trimethylphosphite geometry: NCIA_HB300SPXx10:3.33_125 reference_value: -6.644 group: XH-P tags: "FH-P,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.33 hydrogenfluoride ... trimethylphosphite 1.50 curve: 3.33 curve_name: hydrogenfluoride ... trimethylphosphite curve_x: 1.50 shortname: 3.33_1.50_hydrogenfluoride--trimethylphosphite geometry: NCIA_HB300SPXx10:3.33_150 reference_value: -3.834 group: XH-P tags: "FH-P,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.33 hydrogenfluoride ... trimethylphosphite 2.00 curve: 3.33 curve_name: hydrogenfluoride ... trimethylphosphite curve_x: 2.00 shortname: 3.33_2.00_hydrogenfluoride--trimethylphosphite geometry: NCIA_HB300SPXx10:3.33_200 reference_value: -1.216 group: XH-P tags: "FH-P,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.34 hydrogenchloride ... phosphaalkene 0.80 curve: 3.34 curve_name: hydrogenchloride ... phosphaalkene curve_x: 0.80 shortname: 3.34_0.80_hydrogenchloride--phosphaalkene geometry: NCIA_HB300SPXx10:3.34_080 reference_value: 0.376 group: XH-P tags: "ClH-P,scaling0.80,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.34 hydrogenchloride ... phosphaalkene 0.85 curve: 3.34 curve_name: hydrogenchloride ... phosphaalkene curve_x: 0.85 shortname: 3.34_0.85_hydrogenchloride--phosphaalkene geometry: NCIA_HB300SPXx10:3.34_085 reference_value: -2.153 group: XH-P tags: "ClH-P,scaling0.85,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.34 hydrogenchloride ... phosphaalkene 0.90 curve: 3.34 curve_name: hydrogenchloride ... phosphaalkene curve_x: 0.90 shortname: 3.34_0.90_hydrogenchloride--phosphaalkene geometry: NCIA_HB300SPXx10:3.34_090 reference_value: -3.651 group: XH-P tags: "ClH-P,scaling0.90,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.34 hydrogenchloride ... phosphaalkene 0.95 curve: 3.34 curve_name: hydrogenchloride ... phosphaalkene curve_x: 0.95 shortname: 3.34_0.95_hydrogenchloride--phosphaalkene geometry: NCIA_HB300SPXx10:3.34_095 reference_value: -4.450 group: XH-P tags: "ClH-P,scaling0.95,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.34 hydrogenchloride ... phosphaalkene 1.00 curve: 3.34 curve_name: hydrogenchloride ... phosphaalkene curve_x: 1.00 shortname: 3.34_1.00_hydrogenchloride--phosphaalkene geometry: NCIA_HB300SPXx10:3.34_100 reference_value: -4.782 group: XH-P tags: "ClH-P,scaling1.00,equilibrium,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.34 hydrogenchloride ... phosphaalkene 1.05 curve: 3.34 curve_name: hydrogenchloride ... phosphaalkene curve_x: 1.05 shortname: 3.34_1.05_hydrogenchloride--phosphaalkene geometry: NCIA_HB300SPXx10:3.34_105 reference_value: -4.810 group: XH-P tags: "ClH-P,scaling1.05,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.34 hydrogenchloride ... phosphaalkene 1.10 curve: 3.34 curve_name: hydrogenchloride ... phosphaalkene curve_x: 1.10 shortname: 3.34_1.10_hydrogenchloride--phosphaalkene geometry: NCIA_HB300SPXx10:3.34_110 reference_value: -4.649 group: XH-P tags: "ClH-P,scaling1.10,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.34 hydrogenchloride ... phosphaalkene 1.25 curve: 3.34 curve_name: hydrogenchloride ... phosphaalkene curve_x: 1.25 shortname: 3.34_1.25_hydrogenchloride--phosphaalkene geometry: NCIA_HB300SPXx10:3.34_125 reference_value: -3.697 group: XH-P tags: "ClH-P,scaling1.25,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.34 hydrogenchloride ... phosphaalkene 1.50 curve: 3.34 curve_name: hydrogenchloride ... phosphaalkene curve_x: 1.50 shortname: 3.34_1.50_hydrogenchloride--phosphaalkene geometry: NCIA_HB300SPXx10:3.34_150 reference_value: -2.160 group: XH-P tags: "ClH-P,scaling1.50,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.34 hydrogenchloride ... phosphaalkene 2.00 curve: 3.34 curve_name: hydrogenchloride ... phosphaalkene curve_x: 2.00 shortname: 3.34_2.00_hydrogenchloride--phosphaalkene geometry: NCIA_HB300SPXx10:3.34_200 reference_value: -0.762 group: XH-P tags: "ClH-P,scaling2.00,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.35 hydrogenchloride ... phosphaalkyne 0.80 curve: 3.35 curve_name: hydrogenchloride ... phosphaalkyne curve_x: 0.80 shortname: 3.35_0.80_hydrogenchloride--phosphaalkyne geometry: NCIA_HB300SPXx10:3.35_080 reference_value: 1.519 group: XH-P tags: "ClH-P,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.35 hydrogenchloride ... phosphaalkyne 0.85 curve: 3.35 curve_name: hydrogenchloride ... phosphaalkyne curve_x: 0.85 shortname: 3.35_0.85_hydrogenchloride--phosphaalkyne geometry: NCIA_HB300SPXx10:3.35_085 reference_value: -1.051 group: XH-P tags: "ClH-P,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.35 hydrogenchloride ... phosphaalkyne 0.90 curve: 3.35 curve_name: hydrogenchloride ... phosphaalkyne curve_x: 0.90 shortname: 3.35_0.90_hydrogenchloride--phosphaalkyne geometry: NCIA_HB300SPXx10:3.35_090 reference_value: -2.528 group: XH-P tags: "ClH-P,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.35 hydrogenchloride ... phosphaalkyne 0.95 curve: 3.35 curve_name: hydrogenchloride ... phosphaalkyne curve_x: 0.95 shortname: 3.35_0.95_hydrogenchloride--phosphaalkyne geometry: NCIA_HB300SPXx10:3.35_095 reference_value: -3.272 group: XH-P tags: "ClH-P,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.35 hydrogenchloride ... phosphaalkyne 1.00 curve: 3.35 curve_name: hydrogenchloride ... phosphaalkyne curve_x: 1.00 shortname: 3.35_1.00_hydrogenchloride--phosphaalkyne geometry: NCIA_HB300SPXx10:3.35_100 reference_value: -3.543 group: XH-P tags: "ClH-P,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.35 hydrogenchloride ... phosphaalkyne 1.05 curve: 3.35 curve_name: hydrogenchloride ... phosphaalkyne curve_x: 1.05 shortname: 3.35_1.05_hydrogenchloride--phosphaalkyne geometry: NCIA_HB300SPXx10:3.35_105 reference_value: -3.519 group: XH-P tags: "ClH-P,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.35 hydrogenchloride ... phosphaalkyne 1.10 curve: 3.35 curve_name: hydrogenchloride ... phosphaalkyne curve_x: 1.10 shortname: 3.35_1.10_hydrogenchloride--phosphaalkyne geometry: NCIA_HB300SPXx10:3.35_110 reference_value: -3.324 group: XH-P tags: "ClH-P,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.35 hydrogenchloride ... phosphaalkyne 1.25 curve: 3.35 curve_name: hydrogenchloride ... phosphaalkyne curve_x: 1.25 shortname: 3.35_1.25_hydrogenchloride--phosphaalkyne geometry: NCIA_HB300SPXx10:3.35_125 reference_value: -2.390 group: XH-P tags: "ClH-P,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.35 hydrogenchloride ... phosphaalkyne 1.50 curve: 3.35 curve_name: hydrogenchloride ... phosphaalkyne curve_x: 1.50 shortname: 3.35_1.50_hydrogenchloride--phosphaalkyne geometry: NCIA_HB300SPXx10:3.35_150 reference_value: -1.115 group: XH-P tags: "ClH-P,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.35 hydrogenchloride ... phosphaalkyne 2.00 curve: 3.35 curve_name: hydrogenchloride ... phosphaalkyne curve_x: 2.00 shortname: 3.35_2.00_hydrogenchloride--phosphaalkyne geometry: NCIA_HB300SPXx10:3.35_200 reference_value: -0.213 group: XH-P tags: "ClH-P,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.36 hydrogenchloride ... phosphine 0.80 curve: 3.36 curve_name: hydrogenchloride ... phosphine curve_x: 0.80 shortname: 3.36_0.80_hydrogenchloride--phosphine geometry: NCIA_HB300SPXx10:3.36_080 reference_value: 1.348 group: XH-P tags: "ClH-P,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.36 hydrogenchloride ... phosphine 0.85 curve: 3.36 curve_name: hydrogenchloride ... phosphine curve_x: 0.85 shortname: 3.36_0.85_hydrogenchloride--phosphine geometry: NCIA_HB300SPXx10:3.36_085 reference_value: -0.930 group: XH-P tags: "ClH-P,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.36 hydrogenchloride ... phosphine 0.90 curve: 3.36 curve_name: hydrogenchloride ... phosphine curve_x: 0.90 shortname: 3.36_0.90_hydrogenchloride--phosphine geometry: NCIA_HB300SPXx10:3.36_090 reference_value: -2.272 group: XH-P tags: "ClH-P,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.36 hydrogenchloride ... phosphine 0.95 curve: 3.36 curve_name: hydrogenchloride ... phosphine curve_x: 0.95 shortname: 3.36_0.95_hydrogenchloride--phosphine geometry: NCIA_HB300SPXx10:3.36_095 reference_value: -2.988 group: XH-P tags: "ClH-P,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.36 hydrogenchloride ... phosphine 1.00 curve: 3.36 curve_name: hydrogenchloride ... phosphine curve_x: 1.00 shortname: 3.36_1.00_hydrogenchloride--phosphine geometry: NCIA_HB300SPXx10:3.36_100 reference_value: -3.293 group: XH-P tags: "ClH-P,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.36 hydrogenchloride ... phosphine 1.05 curve: 3.36 curve_name: hydrogenchloride ... phosphine curve_x: 1.05 shortname: 3.36_1.05_hydrogenchloride--phosphine geometry: NCIA_HB300SPXx10:3.36_105 reference_value: -3.336 group: XH-P tags: "ClH-P,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.36 hydrogenchloride ... phosphine 1.10 curve: 3.36 curve_name: hydrogenchloride ... phosphine curve_x: 1.10 shortname: 3.36_1.10_hydrogenchloride--phosphine geometry: NCIA_HB300SPXx10:3.36_110 reference_value: -3.218 group: XH-P tags: "ClH-P,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.36 hydrogenchloride ... phosphine 1.25 curve: 3.36 curve_name: hydrogenchloride ... phosphine curve_x: 1.25 shortname: 3.36_1.25_hydrogenchloride--phosphine geometry: NCIA_HB300SPXx10:3.36_125 reference_value: -2.492 group: XH-P tags: "ClH-P,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.36 hydrogenchloride ... phosphine 1.50 curve: 3.36 curve_name: hydrogenchloride ... phosphine curve_x: 1.50 shortname: 3.36_1.50_hydrogenchloride--phosphine geometry: NCIA_HB300SPXx10:3.36_150 reference_value: -1.376 group: XH-P tags: "ClH-P,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.36 hydrogenchloride ... phosphine 2.00 curve: 3.36 curve_name: hydrogenchloride ... phosphine curve_x: 2.00 shortname: 3.36_2.00_hydrogenchloride--phosphine geometry: NCIA_HB300SPXx10:3.36_200 reference_value: -0.449 group: XH-P tags: "ClH-P,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.37 hydrogenchloride ... phosphorine 0.80 curve: 3.37 curve_name: hydrogenchloride ... phosphorine curve_x: 0.80 shortname: 3.37_0.80_hydrogenchloride--phosphorine geometry: NCIA_HB300SPXx10:3.37_080 reference_value: 1.119 group: XH-P tags: "ClH-P,scaling0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.37 hydrogenchloride ... phosphorine 0.85 curve: 3.37 curve_name: hydrogenchloride ... phosphorine curve_x: 0.85 shortname: 3.37_0.85_hydrogenchloride--phosphorine geometry: NCIA_HB300SPXx10:3.37_085 reference_value: -1.169 group: XH-P tags: "ClH-P,scaling0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.37 hydrogenchloride ... phosphorine 0.90 curve: 3.37 curve_name: hydrogenchloride ... phosphorine curve_x: 0.90 shortname: 3.37_0.90_hydrogenchloride--phosphorine geometry: NCIA_HB300SPXx10:3.37_090 reference_value: -2.516 group: XH-P tags: "ClH-P,scaling0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.37 hydrogenchloride ... phosphorine 0.95 curve: 3.37 curve_name: hydrogenchloride ... phosphorine curve_x: 0.95 shortname: 3.37_0.95_hydrogenchloride--phosphorine geometry: NCIA_HB300SPXx10:3.37_095 reference_value: -3.232 group: XH-P tags: "ClH-P,scaling0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.37 hydrogenchloride ... phosphorine 1.00 curve: 3.37 curve_name: hydrogenchloride ... phosphorine curve_x: 1.00 shortname: 3.37_1.00_hydrogenchloride--phosphorine geometry: NCIA_HB300SPXx10:3.37_100 reference_value: -3.532 group: XH-P tags: "ClH-P,scaling1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.37 hydrogenchloride ... phosphorine 1.05 curve: 3.37 curve_name: hydrogenchloride ... phosphorine curve_x: 1.05 shortname: 3.37_1.05_hydrogenchloride--phosphorine geometry: NCIA_HB300SPXx10:3.37_105 reference_value: -3.567 group: XH-P tags: "ClH-P,scaling1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.37 hydrogenchloride ... phosphorine 1.10 curve: 3.37 curve_name: hydrogenchloride ... phosphorine curve_x: 1.10 shortname: 3.37_1.10_hydrogenchloride--phosphorine geometry: NCIA_HB300SPXx10:3.37_110 reference_value: -3.442 group: XH-P tags: "ClH-P,scaling1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.37 hydrogenchloride ... phosphorine 1.25 curve: 3.37 curve_name: hydrogenchloride ... phosphorine curve_x: 1.25 shortname: 3.37_1.25_hydrogenchloride--phosphorine geometry: NCIA_HB300SPXx10:3.37_125 reference_value: -2.692 group: XH-P tags: "ClH-P,scaling1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.37 hydrogenchloride ... phosphorine 1.50 curve: 3.37 curve_name: hydrogenchloride ... phosphorine curve_x: 1.50 shortname: 3.37_1.50_hydrogenchloride--phosphorine geometry: NCIA_HB300SPXx10:3.37_150 reference_value: -1.531 group: XH-P tags: "ClH-P,scaling1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.37 hydrogenchloride ... phosphorine 2.00 curve: 3.37 curve_name: hydrogenchloride ... phosphorine curve_x: 2.00 shortname: 3.37_2.00_hydrogenchloride--phosphorine geometry: NCIA_HB300SPXx10:3.37_200 reference_value: -0.538 group: XH-P tags: "ClH-P,scaling2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.38 hydrogenchloride ... trimethylphosphine 0.80 curve: 3.38 curve_name: hydrogenchloride ... trimethylphosphine curve_x: 0.80 shortname: 3.38_0.80_hydrogenchloride--trimethylphosphine geometry: NCIA_HB300SPXx10:3.38_080 reference_value: -0.781 group: XH-P tags: "ClH-P,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.38 hydrogenchloride ... trimethylphosphine 0.85 curve: 3.38 curve_name: hydrogenchloride ... trimethylphosphine curve_x: 0.85 shortname: 3.38_0.85_hydrogenchloride--trimethylphosphine geometry: NCIA_HB300SPXx10:3.38_085 reference_value: -3.956 group: XH-P tags: "ClH-P,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.38 hydrogenchloride ... trimethylphosphine 0.90 curve: 3.38 curve_name: hydrogenchloride ... trimethylphosphine curve_x: 0.90 shortname: 3.38_0.90_hydrogenchloride--trimethylphosphine geometry: NCIA_HB300SPXx10:3.38_090 reference_value: -5.858 group: XH-P tags: "ClH-P,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.38 hydrogenchloride ... trimethylphosphine 0.95 curve: 3.38 curve_name: hydrogenchloride ... trimethylphosphine curve_x: 0.95 shortname: 3.38_0.95_hydrogenchloride--trimethylphosphine geometry: NCIA_HB300SPXx10:3.38_095 reference_value: -6.890 group: XH-P tags: "ClH-P,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.38 hydrogenchloride ... trimethylphosphine 1.00 curve: 3.38 curve_name: hydrogenchloride ... trimethylphosphine curve_x: 1.00 shortname: 3.38_1.00_hydrogenchloride--trimethylphosphine geometry: NCIA_HB300SPXx10:3.38_100 reference_value: -7.331 group: XH-P tags: "ClH-P,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.38 hydrogenchloride ... trimethylphosphine 1.05 curve: 3.38 curve_name: hydrogenchloride ... trimethylphosphine curve_x: 1.05 shortname: 3.38_1.05_hydrogenchloride--trimethylphosphine geometry: NCIA_HB300SPXx10:3.38_105 reference_value: -7.378 group: XH-P tags: "ClH-P,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.38 hydrogenchloride ... trimethylphosphine 1.10 curve: 3.38 curve_name: hydrogenchloride ... trimethylphosphine curve_x: 1.10 shortname: 3.38_1.10_hydrogenchloride--trimethylphosphine geometry: NCIA_HB300SPXx10:3.38_110 reference_value: -7.170 group: XH-P tags: "ClH-P,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.38 hydrogenchloride ... trimethylphosphine 1.25 curve: 3.38 curve_name: hydrogenchloride ... trimethylphosphine curve_x: 1.25 shortname: 3.38_1.25_hydrogenchloride--trimethylphosphine geometry: NCIA_HB300SPXx10:3.38_125 reference_value: -5.854 group: XH-P tags: "ClH-P,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.38 hydrogenchloride ... trimethylphosphine 1.50 curve: 3.38 curve_name: hydrogenchloride ... trimethylphosphine curve_x: 1.50 shortname: 3.38_1.50_hydrogenchloride--trimethylphosphine geometry: NCIA_HB300SPXx10:3.38_150 reference_value: -3.559 group: XH-P tags: "ClH-P,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.38 hydrogenchloride ... trimethylphosphine 2.00 curve: 3.38 curve_name: hydrogenchloride ... trimethylphosphine curve_x: 2.00 shortname: 3.38_2.00_hydrogenchloride--trimethylphosphine geometry: NCIA_HB300SPXx10:3.38_200 reference_value: -1.275 group: XH-P tags: "ClH-P,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.39 hydrogenchloride ... trimethylphosphite 0.80 curve: 3.39 curve_name: hydrogenchloride ... trimethylphosphite curve_x: 0.80 shortname: 3.39_0.80_hydrogenchloride--trimethylphosphite geometry: NCIA_HB300SPXx10:3.39_080 reference_value: -0.139 group: XH-P tags: "ClH-P,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.39 hydrogenchloride ... trimethylphosphite 0.85 curve: 3.39 curve_name: hydrogenchloride ... trimethylphosphite curve_x: 0.85 shortname: 3.39_0.85_hydrogenchloride--trimethylphosphite geometry: NCIA_HB300SPXx10:3.39_085 reference_value: -3.065 group: XH-P tags: "ClH-P,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.39 hydrogenchloride ... trimethylphosphite 0.90 curve: 3.39 curve_name: hydrogenchloride ... trimethylphosphite curve_x: 0.90 shortname: 3.39_0.90_hydrogenchloride--trimethylphosphite geometry: NCIA_HB300SPXx10:3.39_090 reference_value: -4.820 group: XH-P tags: "ClH-P,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.39 hydrogenchloride ... trimethylphosphite 0.95 curve: 3.39 curve_name: hydrogenchloride ... trimethylphosphite curve_x: 0.95 shortname: 3.39_0.95_hydrogenchloride--trimethylphosphite geometry: NCIA_HB300SPXx10:3.39_095 reference_value: -5.770 group: XH-P tags: "ClH-P,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.39 hydrogenchloride ... trimethylphosphite 1.00 curve: 3.39 curve_name: hydrogenchloride ... trimethylphosphite curve_x: 1.00 shortname: 3.39_1.00_hydrogenchloride--trimethylphosphite geometry: NCIA_HB300SPXx10:3.39_100 reference_value: -6.175 group: XH-P tags: "ClH-P,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.39 hydrogenchloride ... trimethylphosphite 1.05 curve: 3.39 curve_name: hydrogenchloride ... trimethylphosphite curve_x: 1.05 shortname: 3.39_1.05_hydrogenchloride--trimethylphosphite geometry: NCIA_HB300SPXx10:3.39_105 reference_value: -6.217 group: XH-P tags: "ClH-P,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.39 hydrogenchloride ... trimethylphosphite 1.10 curve: 3.39 curve_name: hydrogenchloride ... trimethylphosphite curve_x: 1.10 shortname: 3.39_1.10_hydrogenchloride--trimethylphosphite geometry: NCIA_HB300SPXx10:3.39_110 reference_value: -6.025 group: XH-P tags: "ClH-P,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.39 hydrogenchloride ... trimethylphosphite 1.25 curve: 3.39 curve_name: hydrogenchloride ... trimethylphosphite curve_x: 1.25 shortname: 3.39_1.25_hydrogenchloride--trimethylphosphite geometry: NCIA_HB300SPXx10:3.39_125 reference_value: -4.830 group: XH-P tags: "ClH-P,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.39 hydrogenchloride ... trimethylphosphite 1.50 curve: 3.39 curve_name: hydrogenchloride ... trimethylphosphite curve_x: 1.50 shortname: 3.39_1.50_hydrogenchloride--trimethylphosphite geometry: NCIA_HB300SPXx10:3.39_150 reference_value: -2.796 group: XH-P tags: "ClH-P,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.39 hydrogenchloride ... trimethylphosphite 2.00 curve: 3.39 curve_name: hydrogenchloride ... trimethylphosphite curve_x: 2.00 shortname: 3.39_2.00_hydrogenchloride--trimethylphosphite geometry: NCIA_HB300SPXx10:3.39_200 reference_value: -0.866 group: XH-P tags: "ClH-P,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.40 hydrogenchloride ... phosphorus 0.80 curve: 3.40 curve_name: hydrogenchloride ... phosphorus curve_x: 0.80 shortname: 3.40_0.80_hydrogenchloride--P4 geometry: NCIA_HB300SPXx10:3.40_080 reference_value: 2.172 group: XH-P tags: "ClH-Px2,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.40 hydrogenchloride ... phosphorus 0.85 curve: 3.40 curve_name: hydrogenchloride ... phosphorus curve_x: 0.85 shortname: 3.40_0.85_hydrogenchloride--P4 geometry: NCIA_HB300SPXx10:3.40_085 reference_value: 0.148 group: XH-P tags: "ClH-Px2,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.40 hydrogenchloride ... phosphorus 0.90 curve: 3.40 curve_name: hydrogenchloride ... phosphorus curve_x: 0.90 shortname: 3.40_0.90_hydrogenchloride--P4 geometry: NCIA_HB300SPXx10:3.40_090 reference_value: -1.032 group: XH-P tags: "ClH-Px2,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.40 hydrogenchloride ... phosphorus 0.95 curve: 3.40 curve_name: hydrogenchloride ... phosphorus curve_x: 0.95 shortname: 3.40_0.95_hydrogenchloride--P4 geometry: NCIA_HB300SPXx10:3.40_095 reference_value: -1.649 group: XH-P tags: "ClH-Px2,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.40 hydrogenchloride ... phosphorus 1.00 curve: 3.40 curve_name: hydrogenchloride ... phosphorus curve_x: 1.00 shortname: 3.40_1.00_hydrogenchloride--P4 geometry: NCIA_HB300SPXx10:3.40_100 reference_value: -1.905 group: XH-P tags: "ClH-Px2,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.40 hydrogenchloride ... phosphorus 1.05 curve: 3.40 curve_name: hydrogenchloride ... phosphorus curve_x: 1.05 shortname: 3.40_1.05_hydrogenchloride--P4 geometry: NCIA_HB300SPXx10:3.40_105 reference_value: -1.940 group: XH-P tags: "ClH-Px2,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.40 hydrogenchloride ... phosphorus 1.10 curve: 3.40 curve_name: hydrogenchloride ... phosphorus curve_x: 1.10 shortname: 3.40_1.10_hydrogenchloride--P4 geometry: NCIA_HB300SPXx10:3.40_110 reference_value: -1.846 group: XH-P tags: "ClH-Px2,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.40 hydrogenchloride ... phosphorus 1.25 curve: 3.40 curve_name: hydrogenchloride ... phosphorus curve_x: 1.25 shortname: 3.40_1.25_hydrogenchloride--P4 geometry: NCIA_HB300SPXx10:3.40_125 reference_value: -1.314 group: XH-P tags: "ClH-Px2,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.40 hydrogenchloride ... phosphorus 1.50 curve: 3.40 curve_name: hydrogenchloride ... phosphorus curve_x: 1.50 shortname: 3.40_1.50_hydrogenchloride--P4 geometry: NCIA_HB300SPXx10:3.40_150 reference_value: -0.604 group: XH-P tags: "ClH-Px2,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.40 hydrogenchloride ... phosphorus 2.00 curve: 3.40 curve_name: hydrogenchloride ... phosphorus curve_x: 2.00 shortname: 3.40_2.00_hydrogenchloride--P4 geometry: NCIA_HB300SPXx10:3.40_200 reference_value: -0.138 group: XH-P tags: "ClH-Px2,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.41 hydrogenbromide ... phosphaalkene 0.80 curve: 3.41 curve_name: hydrogenbromide ... phosphaalkene curve_x: 0.80 shortname: 3.41_0.80_hydrogenbromide--phosphaalkene geometry: NCIA_HB300SPXx10:3.41_080 reference_value: 0.535 group: XH-P tags: "BrH-P,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.41 hydrogenbromide ... phosphaalkene 0.85 curve: 3.41 curve_name: hydrogenbromide ... phosphaalkene curve_x: 0.85 shortname: 3.41_0.85_hydrogenbromide--phosphaalkene geometry: NCIA_HB300SPXx10:3.41_085 reference_value: -2.104 group: XH-P tags: "BrH-P,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.41 hydrogenbromide ... phosphaalkene 0.90 curve: 3.41 curve_name: hydrogenbromide ... phosphaalkene curve_x: 0.90 shortname: 3.41_0.90_hydrogenbromide--phosphaalkene geometry: NCIA_HB300SPXx10:3.41_090 reference_value: -3.668 group: XH-P tags: "BrH-P,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.41 hydrogenbromide ... phosphaalkene 0.95 curve: 3.41 curve_name: hydrogenbromide ... phosphaalkene curve_x: 0.95 shortname: 3.41_0.95_hydrogenbromide--phosphaalkene geometry: NCIA_HB300SPXx10:3.41_095 reference_value: -4.484 group: XH-P tags: "BrH-P,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.41 hydrogenbromide ... phosphaalkene 1.00 curve: 3.41 curve_name: hydrogenbromide ... phosphaalkene curve_x: 1.00 shortname: 3.41_1.00_hydrogenbromide--phosphaalkene geometry: NCIA_HB300SPXx10:3.41_100 reference_value: -4.798 group: XH-P tags: "BrH-P,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.41 hydrogenbromide ... phosphaalkene 1.05 curve: 3.41 curve_name: hydrogenbromide ... phosphaalkene curve_x: 1.05 shortname: 3.41_1.05_hydrogenbromide--phosphaalkene geometry: NCIA_HB300SPXx10:3.41_105 reference_value: -4.782 group: XH-P tags: "BrH-P,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.41 hydrogenbromide ... phosphaalkene 1.10 curve: 3.41 curve_name: hydrogenbromide ... phosphaalkene curve_x: 1.10 shortname: 3.41_1.10_hydrogenbromide--phosphaalkene geometry: NCIA_HB300SPXx10:3.41_110 reference_value: -4.564 group: XH-P tags: "BrH-P,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.41 hydrogenbromide ... phosphaalkene 1.25 curve: 3.41 curve_name: hydrogenbromide ... phosphaalkene curve_x: 1.25 shortname: 3.41_1.25_hydrogenbromide--phosphaalkene geometry: NCIA_HB300SPXx10:3.41_125 reference_value: -3.436 group: XH-P tags: "BrH-P,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.41 hydrogenbromide ... phosphaalkene 1.50 curve: 3.41 curve_name: hydrogenbromide ... phosphaalkene curve_x: 1.50 shortname: 3.41_1.50_hydrogenbromide--phosphaalkene geometry: NCIA_HB300SPXx10:3.41_150 reference_value: -1.751 group: XH-P tags: "BrH-P,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.41 hydrogenbromide ... phosphaalkene 2.00 curve: 3.41 curve_name: hydrogenbromide ... phosphaalkene curve_x: 2.00 shortname: 3.41_2.00_hydrogenbromide--phosphaalkene geometry: NCIA_HB300SPXx10:3.41_200 reference_value: -0.410 group: XH-P tags: "BrH-P,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.42 hydrogenbromide ... phosphaalkyne 0.80 curve: 3.42 curve_name: hydrogenbromide ... phosphaalkyne curve_x: 0.80 shortname: 3.42_0.80_hydrogenbromide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.42_080 reference_value: 1.351 group: XH-P tags: "BrH-P,scaling0.80,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.42 hydrogenbromide ... phosphaalkyne 0.85 curve: 3.42 curve_name: hydrogenbromide ... phosphaalkyne curve_x: 0.85 shortname: 3.42_0.85_hydrogenbromide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.42_085 reference_value: -1.051 group: XH-P tags: "BrH-P,scaling0.85,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.42 hydrogenbromide ... phosphaalkyne 0.90 curve: 3.42 curve_name: hydrogenbromide ... phosphaalkyne curve_x: 0.90 shortname: 3.42_0.90_hydrogenbromide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.42_090 reference_value: -2.441 group: XH-P tags: "BrH-P,scaling0.90,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.42 hydrogenbromide ... phosphaalkyne 0.95 curve: 3.42 curve_name: hydrogenbromide ... phosphaalkyne curve_x: 0.95 shortname: 3.42_0.95_hydrogenbromide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.42_095 reference_value: -3.151 group: XH-P tags: "BrH-P,scaling0.95,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.42 hydrogenbromide ... phosphaalkyne 1.00 curve: 3.42 curve_name: hydrogenbromide ... phosphaalkyne curve_x: 1.00 shortname: 3.42_1.00_hydrogenbromide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.42_100 reference_value: -3.415 group: XH-P tags: "BrH-P,scaling1.00,equilibrium,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.42 hydrogenbromide ... phosphaalkyne 1.05 curve: 3.42 curve_name: hydrogenbromide ... phosphaalkyne curve_x: 1.05 shortname: 3.42_1.05_hydrogenbromide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.42_105 reference_value: -3.401 group: XH-P tags: "BrH-P,scaling1.05,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.42 hydrogenbromide ... phosphaalkyne 1.10 curve: 3.42 curve_name: hydrogenbromide ... phosphaalkyne curve_x: 1.10 shortname: 3.42_1.10_hydrogenbromide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.42_110 reference_value: -3.221 group: XH-P tags: "BrH-P,scaling1.10,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.42 hydrogenbromide ... phosphaalkyne 1.25 curve: 3.42 curve_name: hydrogenbromide ... phosphaalkyne curve_x: 1.25 shortname: 3.42_1.25_hydrogenbromide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.42_125 reference_value: -2.342 group: XH-P tags: "BrH-P,scaling1.25,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.42 hydrogenbromide ... phosphaalkyne 1.50 curve: 3.42 curve_name: hydrogenbromide ... phosphaalkyne curve_x: 1.50 shortname: 3.42_1.50_hydrogenbromide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.42_150 reference_value: -1.116 group: XH-P tags: "BrH-P,scaling1.50,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.42 hydrogenbromide ... phosphaalkyne 2.00 curve: 3.42 curve_name: hydrogenbromide ... phosphaalkyne curve_x: 2.00 shortname: 3.42_2.00_hydrogenbromide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.42_200 reference_value: -0.226 group: XH-P tags: "BrH-P,scaling2.00,cluster020,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.43 hydrogenbromide ... phosphine 0.80 curve: 3.43 curve_name: hydrogenbromide ... phosphine curve_x: 0.80 shortname: 3.43_0.80_hydrogenbromide--phosphine geometry: NCIA_HB300SPXx10:3.43_080 reference_value: 1.171 group: XH-P tags: "BrH-P,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.43 hydrogenbromide ... phosphine 0.85 curve: 3.43 curve_name: hydrogenbromide ... phosphine curve_x: 0.85 shortname: 3.43_0.85_hydrogenbromide--phosphine geometry: NCIA_HB300SPXx10:3.43_085 reference_value: -0.832 group: XH-P tags: "BrH-P,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.43 hydrogenbromide ... phosphine 0.90 curve: 3.43 curve_name: hydrogenbromide ... phosphine curve_x: 0.90 shortname: 3.43_0.90_hydrogenbromide--phosphine geometry: NCIA_HB300SPXx10:3.43_090 reference_value: -2.030 group: XH-P tags: "BrH-P,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.43 hydrogenbromide ... phosphine 0.95 curve: 3.43 curve_name: hydrogenbromide ... phosphine curve_x: 0.95 shortname: 3.43_0.95_hydrogenbromide--phosphine geometry: NCIA_HB300SPXx10:3.43_095 reference_value: -2.682 group: XH-P tags: "BrH-P,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.43 hydrogenbromide ... phosphine 1.00 curve: 3.43 curve_name: hydrogenbromide ... phosphine curve_x: 1.00 shortname: 3.43_1.00_hydrogenbromide--phosphine geometry: NCIA_HB300SPXx10:3.43_100 reference_value: -2.969 group: XH-P tags: "BrH-P,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.43 hydrogenbromide ... phosphine 1.05 curve: 3.43 curve_name: hydrogenbromide ... phosphine curve_x: 1.05 shortname: 3.43_1.05_hydrogenbromide--phosphine geometry: NCIA_HB300SPXx10:3.43_105 reference_value: -3.019 group: XH-P tags: "BrH-P,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.43 hydrogenbromide ... phosphine 1.10 curve: 3.43 curve_name: hydrogenbromide ... phosphine curve_x: 1.10 shortname: 3.43_1.10_hydrogenbromide--phosphine geometry: NCIA_HB300SPXx10:3.43_110 reference_value: -2.923 group: XH-P tags: "BrH-P,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.43 hydrogenbromide ... phosphine 1.25 curve: 3.43 curve_name: hydrogenbromide ... phosphine curve_x: 1.25 shortname: 3.43_1.25_hydrogenbromide--phosphine geometry: NCIA_HB300SPXx10:3.43_125 reference_value: -2.281 group: XH-P tags: "BrH-P,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.43 hydrogenbromide ... phosphine 1.50 curve: 3.43 curve_name: hydrogenbromide ... phosphine curve_x: 1.50 shortname: 3.43_1.50_hydrogenbromide--phosphine geometry: NCIA_HB300SPXx10:3.43_150 reference_value: -1.260 group: XH-P tags: "BrH-P,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.43 hydrogenbromide ... phosphine 2.00 curve: 3.43 curve_name: hydrogenbromide ... phosphine curve_x: 2.00 shortname: 3.43_2.00_hydrogenbromide--phosphine geometry: NCIA_HB300SPXx10:3.43_200 reference_value: -0.400 group: XH-P tags: "BrH-P,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.44 hydrogenbromide ... phosphorine 0.80 curve: 3.44 curve_name: hydrogenbromide ... phosphorine curve_x: 0.80 shortname: 3.44_0.80_hydrogenbromide--phosphorine geometry: NCIA_HB300SPXx10:3.44_080 reference_value: 0.877 group: XH-P tags: "BrH-P,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.44 hydrogenbromide ... phosphorine 0.85 curve: 3.44 curve_name: hydrogenbromide ... phosphorine curve_x: 0.85 shortname: 3.44_0.85_hydrogenbromide--phosphorine geometry: NCIA_HB300SPXx10:3.44_085 reference_value: -1.137 group: XH-P tags: "BrH-P,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.44 hydrogenbromide ... phosphorine 0.90 curve: 3.44 curve_name: hydrogenbromide ... phosphorine curve_x: 0.90 shortname: 3.44_0.90_hydrogenbromide--phosphorine geometry: NCIA_HB300SPXx10:3.44_090 reference_value: -2.336 group: XH-P tags: "BrH-P,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.44 hydrogenbromide ... phosphorine 0.95 curve: 3.44 curve_name: hydrogenbromide ... phosphorine curve_x: 0.95 shortname: 3.44_0.95_hydrogenbromide--phosphorine geometry: NCIA_HB300SPXx10:3.44_095 reference_value: -2.982 group: XH-P tags: "BrH-P,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.44 hydrogenbromide ... phosphorine 1.00 curve: 3.44 curve_name: hydrogenbromide ... phosphorine curve_x: 1.00 shortname: 3.44_1.00_hydrogenbromide--phosphorine geometry: NCIA_HB300SPXx10:3.44_100 reference_value: -3.258 group: XH-P tags: "BrH-P,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.44 hydrogenbromide ... phosphorine 1.05 curve: 3.44 curve_name: hydrogenbromide ... phosphorine curve_x: 1.05 shortname: 3.44_1.05_hydrogenbromide--phosphorine geometry: NCIA_HB300SPXx10:3.44_105 reference_value: -3.295 group: XH-P tags: "BrH-P,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.44 hydrogenbromide ... phosphorine 1.10 curve: 3.44 curve_name: hydrogenbromide ... phosphorine curve_x: 1.10 shortname: 3.44_1.10_hydrogenbromide--phosphorine geometry: NCIA_HB300SPXx10:3.44_110 reference_value: -3.184 group: XH-P tags: "BrH-P,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.44 hydrogenbromide ... phosphorine 1.25 curve: 3.44 curve_name: hydrogenbromide ... phosphorine curve_x: 1.25 shortname: 3.44_1.25_hydrogenbromide--phosphorine geometry: NCIA_HB300SPXx10:3.44_125 reference_value: -2.499 group: XH-P tags: "BrH-P,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.44 hydrogenbromide ... phosphorine 1.50 curve: 3.44 curve_name: hydrogenbromide ... phosphorine curve_x: 1.50 shortname: 3.44_1.50_hydrogenbromide--phosphorine geometry: NCIA_HB300SPXx10:3.44_150 reference_value: -1.417 group: XH-P tags: "BrH-P,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.44 hydrogenbromide ... phosphorine 2.00 curve: 3.44 curve_name: hydrogenbromide ... phosphorine curve_x: 2.00 shortname: 3.44_2.00_hydrogenbromide--phosphorine geometry: NCIA_HB300SPXx10:3.44_200 reference_value: -0.484 group: XH-P tags: "BrH-P,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.45 hydrogenbromide ... trimethylphosphine 0.80 curve: 3.45 curve_name: hydrogenbromide ... trimethylphosphine curve_x: 0.80 shortname: 3.45_0.80_hydrogenbromide--trimethylphosphine geometry: NCIA_HB300SPXx10:3.45_080 reference_value: -2.008 group: XH-P tags: "BrH-P,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.45 hydrogenbromide ... trimethylphosphine 0.85 curve: 3.45 curve_name: hydrogenbromide ... trimethylphosphine curve_x: 0.85 shortname: 3.45_0.85_hydrogenbromide--trimethylphosphine geometry: NCIA_HB300SPXx10:3.45_085 reference_value: -4.940 group: XH-P tags: "BrH-P,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.45 hydrogenbromide ... trimethylphosphine 0.90 curve: 3.45 curve_name: hydrogenbromide ... trimethylphosphine curve_x: 0.90 shortname: 3.45_0.90_hydrogenbromide--trimethylphosphine geometry: NCIA_HB300SPXx10:3.45_090 reference_value: -6.665 group: XH-P tags: "BrH-P,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.45 hydrogenbromide ... trimethylphosphine 0.95 curve: 3.45 curve_name: hydrogenbromide ... trimethylphosphine curve_x: 0.95 shortname: 3.45_0.95_hydrogenbromide--trimethylphosphine geometry: NCIA_HB300SPXx10:3.45_095 reference_value: -7.579 group: XH-P tags: "BrH-P,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.45 hydrogenbromide ... trimethylphosphine 1.00 curve: 3.45 curve_name: hydrogenbromide ... trimethylphosphine curve_x: 1.00 shortname: 3.45_1.00_hydrogenbromide--trimethylphosphine geometry: NCIA_HB300SPXx10:3.45_100 reference_value: -7.948 group: XH-P tags: "BrH-P,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.45 hydrogenbromide ... trimethylphosphine 1.05 curve: 3.45 curve_name: hydrogenbromide ... trimethylphosphine curve_x: 1.05 shortname: 3.45_1.05_hydrogenbromide--trimethylphosphine geometry: NCIA_HB300SPXx10:3.45_105 reference_value: -7.951 group: XH-P tags: "BrH-P,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.45 hydrogenbromide ... trimethylphosphine 1.10 curve: 3.45 curve_name: hydrogenbromide ... trimethylphosphine curve_x: 1.10 shortname: 3.45_1.10_hydrogenbromide--trimethylphosphine geometry: NCIA_HB300SPXx10:3.45_110 reference_value: -7.717 group: XH-P tags: "BrH-P,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.45 hydrogenbromide ... trimethylphosphine 1.25 curve: 3.45 curve_name: hydrogenbromide ... trimethylphosphine curve_x: 1.25 shortname: 3.45_1.25_hydrogenbromide--trimethylphosphine geometry: NCIA_HB300SPXx10:3.45_125 reference_value: -6.347 group: XH-P tags: "BrH-P,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.45 hydrogenbromide ... trimethylphosphine 1.50 curve: 3.45 curve_name: hydrogenbromide ... trimethylphosphine curve_x: 1.50 shortname: 3.45_1.50_hydrogenbromide--trimethylphosphine geometry: NCIA_HB300SPXx10:3.45_150 reference_value: -3.925 group: XH-P tags: "BrH-P,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.45 hydrogenbromide ... trimethylphosphine 2.00 curve: 3.45 curve_name: hydrogenbromide ... trimethylphosphine curve_x: 2.00 shortname: 3.45_2.00_hydrogenbromide--trimethylphosphine geometry: NCIA_HB300SPXx10:3.45_200 reference_value: -1.404 group: XH-P tags: "BrH-P,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.46 hydrogenbromide ... trimethylphosphite 0.80 curve: 3.46 curve_name: hydrogenbromide ... trimethylphosphite curve_x: 0.80 shortname: 3.46_0.80_hydrogenbromide--trimethylphosphite geometry: NCIA_HB300SPXx10:3.46_080 reference_value: -0.940 group: XH-P tags: "BrH-P,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.46 hydrogenbromide ... trimethylphosphite 0.85 curve: 3.46 curve_name: hydrogenbromide ... trimethylphosphite curve_x: 0.85 shortname: 3.46_0.85_hydrogenbromide--trimethylphosphite geometry: NCIA_HB300SPXx10:3.46_085 reference_value: -3.497 group: XH-P tags: "BrH-P,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.46 hydrogenbromide ... trimethylphosphite 0.90 curve: 3.46 curve_name: hydrogenbromide ... trimethylphosphite curve_x: 0.90 shortname: 3.46_0.90_hydrogenbromide--trimethylphosphite geometry: NCIA_HB300SPXx10:3.46_090 reference_value: -5.031 group: XH-P tags: "BrH-P,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.46 hydrogenbromide ... trimethylphosphite 0.95 curve: 3.46 curve_name: hydrogenbromide ... trimethylphosphite curve_x: 0.95 shortname: 3.46_0.95_hydrogenbromide--trimethylphosphite geometry: NCIA_HB300SPXx10:3.46_095 reference_value: -5.862 group: XH-P tags: "BrH-P,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.46 hydrogenbromide ... trimethylphosphite 1.00 curve: 3.46 curve_name: hydrogenbromide ... trimethylphosphite curve_x: 1.00 shortname: 3.46_1.00_hydrogenbromide--trimethylphosphite geometry: NCIA_HB300SPXx10:3.46_100 reference_value: -6.212 group: XH-P tags: "BrH-P,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.46 hydrogenbromide ... trimethylphosphite 1.05 curve: 3.46 curve_name: hydrogenbromide ... trimethylphosphite curve_x: 1.05 shortname: 3.46_1.05_hydrogenbromide--trimethylphosphite geometry: NCIA_HB300SPXx10:3.46_105 reference_value: -6.238 group: XH-P tags: "BrH-P,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.46 hydrogenbromide ... trimethylphosphite 1.10 curve: 3.46 curve_name: hydrogenbromide ... trimethylphosphite curve_x: 1.10 shortname: 3.46_1.10_hydrogenbromide--trimethylphosphite geometry: NCIA_HB300SPXx10:3.46_110 reference_value: -6.051 group: XH-P tags: "BrH-P,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.46 hydrogenbromide ... trimethylphosphite 1.25 curve: 3.46 curve_name: hydrogenbromide ... trimethylphosphite curve_x: 1.25 shortname: 3.46_1.25_hydrogenbromide--trimethylphosphite geometry: NCIA_HB300SPXx10:3.46_125 reference_value: -4.902 group: XH-P tags: "BrH-P,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.46 hydrogenbromide ... trimethylphosphite 1.50 curve: 3.46 curve_name: hydrogenbromide ... trimethylphosphite curve_x: 1.50 shortname: 3.46_1.50_hydrogenbromide--trimethylphosphite geometry: NCIA_HB300SPXx10:3.46_150 reference_value: -2.892 group: XH-P tags: "BrH-P,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.46 hydrogenbromide ... trimethylphosphite 2.00 curve: 3.46 curve_name: hydrogenbromide ... trimethylphosphite curve_x: 2.00 shortname: 3.46_2.00_hydrogenbromide--trimethylphosphite geometry: NCIA_HB300SPXx10:3.46_200 reference_value: -0.907 group: XH-P tags: "BrH-P,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.47 hydrogenbromide ... phosphorus 0.80 curve: 3.47 curve_name: hydrogenbromide ... phosphorus curve_x: 0.80 shortname: 3.47_0.80_hydrogenbromide--P4 geometry: NCIA_HB300SPXx10:3.47_080 reference_value: 1.756 group: XH-P tags: "BrH-Px2,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.47 hydrogenbromide ... phosphorus 0.85 curve: 3.47 curve_name: hydrogenbromide ... phosphorus curve_x: 0.85 shortname: 3.47_0.85_hydrogenbromide--P4 geometry: NCIA_HB300SPXx10:3.47_085 reference_value: -0.170 group: XH-P tags: "BrH-Px2,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.47 hydrogenbromide ... phosphorus 0.90 curve: 3.47 curve_name: hydrogenbromide ... phosphorus curve_x: 0.90 shortname: 3.47_0.90_hydrogenbromide--P4 geometry: NCIA_HB300SPXx10:3.47_090 reference_value: -1.273 group: XH-P tags: "BrH-Px2,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.47 hydrogenbromide ... phosphorus 0.95 curve: 3.47 curve_name: hydrogenbromide ... phosphorus curve_x: 0.95 shortname: 3.47_0.95_hydrogenbromide--P4 geometry: NCIA_HB300SPXx10:3.47_095 reference_value: -1.831 group: XH-P tags: "BrH-Px2,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.47 hydrogenbromide ... phosphorus 1.00 curve: 3.47 curve_name: hydrogenbromide ... phosphorus curve_x: 1.00 shortname: 3.47_1.00_hydrogenbromide--P4 geometry: NCIA_HB300SPXx10:3.47_100 reference_value: -2.042 group: XH-P tags: "BrH-Px2,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.47 hydrogenbromide ... phosphorus 1.05 curve: 3.47 curve_name: hydrogenbromide ... phosphorus curve_x: 1.05 shortname: 3.47_1.05_hydrogenbromide--P4 geometry: NCIA_HB300SPXx10:3.47_105 reference_value: -2.041 group: XH-P tags: "BrH-Px2,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.47 hydrogenbromide ... phosphorus 1.10 curve: 3.47 curve_name: hydrogenbromide ... phosphorus curve_x: 1.10 shortname: 3.47_1.10_hydrogenbromide--P4 geometry: NCIA_HB300SPXx10:3.47_110 reference_value: -1.922 group: XH-P tags: "BrH-Px2,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.47 hydrogenbromide ... phosphorus 1.25 curve: 3.47 curve_name: hydrogenbromide ... phosphorus curve_x: 1.25 shortname: 3.47_1.25_hydrogenbromide--P4 geometry: NCIA_HB300SPXx10:3.47_125 reference_value: -1.344 group: XH-P tags: "BrH-Px2,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.47 hydrogenbromide ... phosphorus 1.50 curve: 3.47 curve_name: hydrogenbromide ... phosphorus curve_x: 1.50 shortname: 3.47_1.50_hydrogenbromide--P4 geometry: NCIA_HB300SPXx10:3.47_150 reference_value: -0.608 group: XH-P tags: "BrH-Px2,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.47 hydrogenbromide ... phosphorus 2.00 curve: 3.47 curve_name: hydrogenbromide ... phosphorus curve_x: 2.00 shortname: 3.47_2.00_hydrogenbromide--P4 geometry: NCIA_HB300SPXx10:3.47_200 reference_value: -0.136 group: XH-P tags: "BrH-Px2,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.48 hydrogeniodide ... phosphaalkene 0.80 curve: 3.48 curve_name: hydrogeniodide ... phosphaalkene curve_x: 0.80 shortname: 3.48_0.80_hydrogeniodide--phosphaalkene geometry: NCIA_HB300SPXx10:3.48_080 reference_value: 0.880 group: XH-P tags: "IH-P,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.48 hydrogeniodide ... phosphaalkene 0.85 curve: 3.48 curve_name: hydrogeniodide ... phosphaalkene curve_x: 0.85 shortname: 3.48_0.85_hydrogeniodide--phosphaalkene geometry: NCIA_HB300SPXx10:3.48_085 reference_value: -1.663 group: XH-P tags: "IH-P,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.48 hydrogeniodide ... phosphaalkene 0.90 curve: 3.48 curve_name: hydrogeniodide ... phosphaalkene curve_x: 0.90 shortname: 3.48_0.90_hydrogeniodide--phosphaalkene geometry: NCIA_HB300SPXx10:3.48_090 reference_value: -3.208 group: XH-P tags: "IH-P,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.48 hydrogeniodide ... phosphaalkene 0.95 curve: 3.48 curve_name: hydrogeniodide ... phosphaalkene curve_x: 0.95 shortname: 3.48_0.95_hydrogeniodide--phosphaalkene geometry: NCIA_HB300SPXx10:3.48_095 reference_value: -4.050 group: XH-P tags: "IH-P,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.48 hydrogeniodide ... phosphaalkene 1.00 curve: 3.48 curve_name: hydrogeniodide ... phosphaalkene curve_x: 1.00 shortname: 3.48_1.00_hydrogeniodide--phosphaalkene geometry: NCIA_HB300SPXx10:3.48_100 reference_value: -4.410 group: XH-P tags: "IH-P,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.48 hydrogeniodide ... phosphaalkene 1.05 curve: 3.48 curve_name: hydrogeniodide ... phosphaalkene curve_x: 1.05 shortname: 3.48_1.05_hydrogeniodide--phosphaalkene geometry: NCIA_HB300SPXx10:3.48_105 reference_value: -4.451 group: XH-P tags: "IH-P,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.48 hydrogeniodide ... phosphaalkene 1.10 curve: 3.48 curve_name: hydrogeniodide ... phosphaalkene curve_x: 1.10 shortname: 3.48_1.10_hydrogeniodide--phosphaalkene geometry: NCIA_HB300SPXx10:3.48_110 reference_value: -4.290 group: XH-P tags: "IH-P,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.48 hydrogeniodide ... phosphaalkene 1.25 curve: 3.48 curve_name: hydrogeniodide ... phosphaalkene curve_x: 1.25 shortname: 3.48_1.25_hydrogeniodide--phosphaalkene geometry: NCIA_HB300SPXx10:3.48_125 reference_value: -3.305 group: XH-P tags: "IH-P,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.48 hydrogeniodide ... phosphaalkene 1.50 curve: 3.48 curve_name: hydrogeniodide ... phosphaalkene curve_x: 1.50 shortname: 3.48_1.50_hydrogeniodide--phosphaalkene geometry: NCIA_HB300SPXx10:3.48_150 reference_value: -1.734 group: XH-P tags: "IH-P,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.48 hydrogeniodide ... phosphaalkene 2.00 curve: 3.48 curve_name: hydrogeniodide ... phosphaalkene curve_x: 2.00 shortname: 3.48_2.00_hydrogeniodide--phosphaalkene geometry: NCIA_HB300SPXx10:3.48_200 reference_value: -0.428 group: XH-P tags: "IH-P,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.49 hydrogeniodide ... phosphaalkyne 0.80 curve: 3.49 curve_name: hydrogeniodide ... phosphaalkyne curve_x: 0.80 shortname: 3.49_0.80_hydrogeniodide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.49_080 reference_value: 1.663 group: XH-P tags: "IH-P,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.49 hydrogeniodide ... phosphaalkyne 0.85 curve: 3.49 curve_name: hydrogeniodide ... phosphaalkyne curve_x: 0.85 shortname: 3.49_0.85_hydrogeniodide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.49_085 reference_value: -0.607 group: XH-P tags: "IH-P,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.49 hydrogeniodide ... phosphaalkyne 0.90 curve: 3.49 curve_name: hydrogeniodide ... phosphaalkyne curve_x: 0.90 shortname: 3.49_0.90_hydrogeniodide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.49_090 reference_value: -1.945 group: XH-P tags: "IH-P,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.49 hydrogeniodide ... phosphaalkyne 0.95 curve: 3.49 curve_name: hydrogeniodide ... phosphaalkyne curve_x: 0.95 shortname: 3.49_0.95_hydrogeniodide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.49_095 reference_value: -2.650 group: XH-P tags: "IH-P,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.49 hydrogeniodide ... phosphaalkyne 1.00 curve: 3.49 curve_name: hydrogeniodide ... phosphaalkyne curve_x: 1.00 shortname: 3.49_1.00_hydrogeniodide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.49_100 reference_value: -2.938 group: XH-P tags: "IH-P,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.49 hydrogeniodide ... phosphaalkyne 1.05 curve: 3.49 curve_name: hydrogeniodide ... phosphaalkyne curve_x: 1.05 shortname: 3.49_1.05_hydrogeniodide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.49_105 reference_value: -2.963 group: XH-P tags: "IH-P,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.49 hydrogeniodide ... phosphaalkyne 1.10 curve: 3.49 curve_name: hydrogeniodide ... phosphaalkyne curve_x: 1.10 shortname: 3.49_1.10_hydrogeniodide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.49_110 reference_value: -2.832 group: XH-P tags: "IH-P,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.49 hydrogeniodide ... phosphaalkyne 1.25 curve: 3.49 curve_name: hydrogeniodide ... phosphaalkyne curve_x: 1.25 shortname: 3.49_1.25_hydrogeniodide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.49_125 reference_value: -2.092 group: XH-P tags: "IH-P,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.49 hydrogeniodide ... phosphaalkyne 1.50 curve: 3.49 curve_name: hydrogeniodide ... phosphaalkyne curve_x: 1.50 shortname: 3.49_1.50_hydrogeniodide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.49_150 reference_value: -1.016 group: XH-P tags: "IH-P,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.49 hydrogeniodide ... phosphaalkyne 2.00 curve: 3.49 curve_name: hydrogeniodide ... phosphaalkyne curve_x: 2.00 shortname: 3.49_2.00_hydrogeniodide--phosphaalkyne geometry: NCIA_HB300SPXx10:3.49_200 reference_value: -0.220 group: XH-P tags: "IH-P,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.50 hydrogeniodide ... phosphine 0.80 curve: 3.50 curve_name: hydrogeniodide ... phosphine curve_x: 0.80 shortname: 3.50_0.80_hydrogeniodide--phosphine geometry: NCIA_HB300SPXx10:3.50_080 reference_value: 1.452 group: XH-P tags: "IH-P,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.50 hydrogeniodide ... phosphine 0.85 curve: 3.50 curve_name: hydrogeniodide ... phosphine curve_x: 0.85 shortname: 3.50_0.85_hydrogeniodide--phosphine geometry: NCIA_HB300SPXx10:3.50_085 reference_value: -0.244 group: XH-P tags: "IH-P,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.50 hydrogeniodide ... phosphine 0.90 curve: 3.50 curve_name: hydrogeniodide ... phosphine curve_x: 0.90 shortname: 3.50_0.90_hydrogeniodide--phosphine geometry: NCIA_HB300SPXx10:3.50_090 reference_value: -1.273 group: XH-P tags: "IH-P,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.50 hydrogeniodide ... phosphine 0.95 curve: 3.50 curve_name: hydrogeniodide ... phosphine curve_x: 0.95 shortname: 3.50_0.95_hydrogeniodide--phosphine geometry: NCIA_HB300SPXx10:3.50_095 reference_value: -1.843 group: XH-P tags: "IH-P,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.50 hydrogeniodide ... phosphine 1.00 curve: 3.50 curve_name: hydrogeniodide ... phosphine curve_x: 1.00 shortname: 3.50_1.00_hydrogeniodide--phosphine geometry: NCIA_HB300SPXx10:3.50_100 reference_value: -2.106 group: XH-P tags: "IH-P,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.50 hydrogeniodide ... phosphine 1.05 curve: 3.50 curve_name: hydrogeniodide ... phosphine curve_x: 1.05 shortname: 3.50_1.05_hydrogeniodide--phosphine geometry: NCIA_HB300SPXx10:3.50_105 reference_value: -2.170 group: XH-P tags: "IH-P,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.50 hydrogeniodide ... phosphine 1.10 curve: 3.50 curve_name: hydrogeniodide ... phosphine curve_x: 1.10 shortname: 3.50_1.10_hydrogeniodide--phosphine geometry: NCIA_HB300SPXx10:3.50_110 reference_value: -2.111 group: XH-P tags: "IH-P,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.50 hydrogeniodide ... phosphine 1.25 curve: 3.50 curve_name: hydrogeniodide ... phosphine curve_x: 1.25 shortname: 3.50_1.25_hydrogeniodide--phosphine geometry: NCIA_HB300SPXx10:3.50_125 reference_value: -1.638 group: XH-P tags: "IH-P,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.50 hydrogeniodide ... phosphine 1.50 curve: 3.50 curve_name: hydrogeniodide ... phosphine curve_x: 1.50 shortname: 3.50_1.50_hydrogeniodide--phosphine geometry: NCIA_HB300SPXx10:3.50_150 reference_value: -0.882 group: XH-P tags: "IH-P,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.50 hydrogeniodide ... phosphine 2.00 curve: 3.50 curve_name: hydrogeniodide ... phosphine curve_x: 2.00 shortname: 3.50_2.00_hydrogeniodide--phosphine geometry: NCIA_HB300SPXx10:3.50_200 reference_value: -0.270 group: XH-P tags: "IH-P,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.51 hydrogeniodide ... phosphorine 0.80 curve: 3.51 curve_name: hydrogeniodide ... phosphorine curve_x: 0.80 shortname: 3.51_0.80_hydrogeniodide--phosphorine geometry: NCIA_HB300SPXx10:3.51_080 reference_value: 0.875 group: XH-P tags: "IH-P,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.51 hydrogeniodide ... phosphorine 0.85 curve: 3.51 curve_name: hydrogeniodide ... phosphorine curve_x: 0.85 shortname: 3.51_0.85_hydrogeniodide--phosphorine geometry: NCIA_HB300SPXx10:3.51_085 reference_value: -0.801 group: XH-P tags: "IH-P,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.51 hydrogeniodide ... phosphorine 0.90 curve: 3.51 curve_name: hydrogeniodide ... phosphorine curve_x: 0.90 shortname: 3.51_0.90_hydrogeniodide--phosphorine geometry: NCIA_HB300SPXx10:3.51_090 reference_value: -1.813 group: XH-P tags: "IH-P,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.51 hydrogeniodide ... phosphorine 0.95 curve: 3.51 curve_name: hydrogeniodide ... phosphorine curve_x: 0.95 shortname: 3.51_0.95_hydrogeniodide--phosphorine geometry: NCIA_HB300SPXx10:3.51_095 reference_value: -2.368 group: XH-P tags: "IH-P,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.51 hydrogeniodide ... phosphorine 1.00 curve: 3.51 curve_name: hydrogeniodide ... phosphorine curve_x: 1.00 shortname: 3.51_1.00_hydrogeniodide--phosphorine geometry: NCIA_HB300SPXx10:3.51_100 reference_value: -2.615 group: XH-P tags: "IH-P,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.51 hydrogeniodide ... phosphorine 1.05 curve: 3.51 curve_name: hydrogeniodide ... phosphorine curve_x: 1.05 shortname: 3.51_1.05_hydrogeniodide--phosphorine geometry: NCIA_HB300SPXx10:3.51_105 reference_value: -2.660 group: XH-P tags: "IH-P,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.51 hydrogeniodide ... phosphorine 1.10 curve: 3.51 curve_name: hydrogeniodide ... phosphorine curve_x: 1.10 shortname: 3.51_1.10_hydrogeniodide--phosphorine geometry: NCIA_HB300SPXx10:3.51_110 reference_value: -2.578 group: XH-P tags: "IH-P,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.51 hydrogeniodide ... phosphorine 1.25 curve: 3.51 curve_name: hydrogeniodide ... phosphorine curve_x: 1.25 shortname: 3.51_1.25_hydrogeniodide--phosphorine geometry: NCIA_HB300SPXx10:3.51_125 reference_value: -2.023 group: XH-P tags: "IH-P,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.51 hydrogeniodide ... phosphorine 1.50 curve: 3.51 curve_name: hydrogeniodide ... phosphorine curve_x: 1.50 shortname: 3.51_1.50_hydrogeniodide--phosphorine geometry: NCIA_HB300SPXx10:3.51_150 reference_value: -1.126 group: XH-P tags: "IH-P,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.51 hydrogeniodide ... phosphorine 2.00 curve: 3.51 curve_name: hydrogeniodide ... phosphorine curve_x: 2.00 shortname: 3.51_2.00_hydrogeniodide--phosphorine geometry: NCIA_HB300SPXx10:3.51_200 reference_value: -0.361 group: XH-P tags: "IH-P,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.52 hydrogeniodide ... phosphorus 0.80 curve: 3.52 curve_name: hydrogeniodide ... phosphorus curve_x: 0.80 shortname: 3.52_0.80_hydrogeniodide--P4 geometry: NCIA_HB300SPXx10:3.52_080 reference_value: 1.726 group: XH-P tags: "IH-Px2,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.52 hydrogeniodide ... phosphorus 0.85 curve: 3.52 curve_name: hydrogeniodide ... phosphorus curve_x: 0.85 shortname: 3.52_0.85_hydrogeniodide--P4 geometry: NCIA_HB300SPXx10:3.52_085 reference_value: -0.354 group: XH-P tags: "IH-Px2,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.52 hydrogeniodide ... phosphorus 0.90 curve: 3.52 curve_name: hydrogeniodide ... phosphorus curve_x: 0.90 shortname: 3.52_0.90_hydrogeniodide--P4 geometry: NCIA_HB300SPXx10:3.52_090 reference_value: -1.529 group: XH-P tags: "IH-Px2,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.52 hydrogeniodide ... phosphorus 0.95 curve: 3.52 curve_name: hydrogeniodide ... phosphorus curve_x: 0.95 shortname: 3.52_0.95_hydrogeniodide--P4 geometry: NCIA_HB300SPXx10:3.52_095 reference_value: -2.108 group: XH-P tags: "IH-Px2,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.52 hydrogeniodide ... phosphorus 1.00 curve: 3.52 curve_name: hydrogeniodide ... phosphorus curve_x: 1.00 shortname: 3.52_1.00_hydrogeniodide--P4 geometry: NCIA_HB300SPXx10:3.52_100 reference_value: -2.312 group: XH-P tags: "IH-Px2,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.52 hydrogeniodide ... phosphorus 1.05 curve: 3.52 curve_name: hydrogeniodide ... phosphorus curve_x: 1.05 shortname: 3.52_1.05_hydrogeniodide--P4 geometry: NCIA_HB300SPXx10:3.52_105 reference_value: -2.290 group: XH-P tags: "IH-Px2,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.52 hydrogeniodide ... phosphorus 1.10 curve: 3.52 curve_name: hydrogeniodide ... phosphorus curve_x: 1.10 shortname: 3.52_1.10_hydrogeniodide--P4 geometry: NCIA_HB300SPXx10:3.52_110 reference_value: -2.145 group: XH-P tags: "IH-Px2,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.52 hydrogeniodide ... phosphorus 1.25 curve: 3.52 curve_name: hydrogeniodide ... phosphorus curve_x: 1.25 shortname: 3.52_1.25_hydrogeniodide--P4 geometry: NCIA_HB300SPXx10:3.52_125 reference_value: -1.486 group: XH-P tags: "IH-Px2,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.52 hydrogeniodide ... phosphorus 1.50 curve: 3.52 curve_name: hydrogeniodide ... phosphorus curve_x: 1.50 shortname: 3.52_1.50_hydrogeniodide--P4 geometry: NCIA_HB300SPXx10:3.52_150 reference_value: -0.670 group: XH-P tags: "IH-Px2,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.52 hydrogeniodide ... phosphorus 2.00 curve: 3.52 curve_name: hydrogeniodide ... phosphorus curve_x: 2.00 shortname: 3.52_2.00_hydrogeniodide--P4 geometry: NCIA_HB300SPXx10:3.52_200 reference_value: -0.150 group: XH-P tags: "IH-Px2,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.01 ethyne ... dimethylsulfide 0.80 curve: 4.01 curve_name: ethyne ... dimethylsulfide curve_x: 0.80 shortname: 4.01_0.80_ethyne--dimethylsulfide geometry: NCIA_HB300SPXx10:4.01_080 reference_value: 1.009 group: XH-S tags: "CH-S,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.01 ethyne ... dimethylsulfide 0.85 curve: 4.01 curve_name: ethyne ... dimethylsulfide curve_x: 0.85 shortname: 4.01_0.85_ethyne--dimethylsulfide geometry: NCIA_HB300SPXx10:4.01_085 reference_value: -1.335 group: XH-S tags: "CH-S,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.01 ethyne ... dimethylsulfide 0.90 curve: 4.01 curve_name: ethyne ... dimethylsulfide curve_x: 0.90 shortname: 4.01_0.90_ethyne--dimethylsulfide geometry: NCIA_HB300SPXx10:4.01_090 reference_value: -2.614 group: XH-S tags: "CH-S,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.01 ethyne ... dimethylsulfide 0.95 curve: 4.01 curve_name: ethyne ... dimethylsulfide curve_x: 0.95 shortname: 4.01_0.95_ethyne--dimethylsulfide geometry: NCIA_HB300SPXx10:4.01_095 reference_value: -3.212 group: XH-S tags: "CH-S,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.01 ethyne ... dimethylsulfide 1.00 curve: 4.01 curve_name: ethyne ... dimethylsulfide curve_x: 1.00 shortname: 4.01_1.00_ethyne--dimethylsulfide geometry: NCIA_HB300SPXx10:4.01_100 reference_value: -3.387 group: XH-S tags: "CH-S,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.01 ethyne ... dimethylsulfide 1.05 curve: 4.01 curve_name: ethyne ... dimethylsulfide curve_x: 1.05 shortname: 4.01_1.05_ethyne--dimethylsulfide geometry: NCIA_HB300SPXx10:4.01_105 reference_value: -3.312 group: XH-S tags: "CH-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.01 ethyne ... dimethylsulfide 1.10 curve: 4.01 curve_name: ethyne ... dimethylsulfide curve_x: 1.10 shortname: 4.01_1.10_ethyne--dimethylsulfide geometry: NCIA_HB300SPXx10:4.01_110 reference_value: -3.101 group: XH-S tags: "CH-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.01 ethyne ... dimethylsulfide 1.25 curve: 4.01 curve_name: ethyne ... dimethylsulfide curve_x: 1.25 shortname: 4.01_1.25_ethyne--dimethylsulfide geometry: NCIA_HB300SPXx10:4.01_125 reference_value: -2.229 group: XH-S tags: "CH-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.01 ethyne ... dimethylsulfide 1.50 curve: 4.01 curve_name: ethyne ... dimethylsulfide curve_x: 1.50 shortname: 4.01_1.50_ethyne--dimethylsulfide geometry: NCIA_HB300SPXx10:4.01_150 reference_value: -1.121 group: XH-S tags: "CH-S,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.01 ethyne ... dimethylsulfide 2.00 curve: 4.01 curve_name: ethyne ... dimethylsulfide curve_x: 2.00 shortname: 4.01_2.00_ethyne--dimethylsulfide geometry: NCIA_HB300SPXx10:4.01_200 reference_value: -0.317 group: XH-S tags: "CH-S,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.02 ethyne ... methanethiol 0.80 curve: 4.02 curve_name: ethyne ... methanethiol curve_x: 0.80 shortname: 4.02_0.80_ethyne--methanethiol geometry: NCIA_HB300SPXx10:4.02_080 reference_value: 1.293 group: XH-S tags: "CH-S,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.02 ethyne ... methanethiol 0.85 curve: 4.02 curve_name: ethyne ... methanethiol curve_x: 0.85 shortname: 4.02_0.85_ethyne--methanethiol geometry: NCIA_HB300SPXx10:4.02_085 reference_value: -0.762 group: XH-S tags: "CH-S,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.02 ethyne ... methanethiol 0.90 curve: 4.02 curve_name: ethyne ... methanethiol curve_x: 0.90 shortname: 4.02_0.90_ethyne--methanethiol geometry: NCIA_HB300SPXx10:4.02_090 reference_value: -1.878 group: XH-S tags: "CH-S,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.02 ethyne ... methanethiol 0.95 curve: 4.02 curve_name: ethyne ... methanethiol curve_x: 0.95 shortname: 4.02_0.95_ethyne--methanethiol geometry: NCIA_HB300SPXx10:4.02_095 reference_value: -2.401 group: XH-S tags: "CH-S,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.02 ethyne ... methanethiol 1.00 curve: 4.02 curve_name: ethyne ... methanethiol curve_x: 1.00 shortname: 4.02_1.00_ethyne--methanethiol geometry: NCIA_HB300SPXx10:4.02_100 reference_value: -2.563 group: XH-S tags: "CH-S,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.02 ethyne ... methanethiol 1.05 curve: 4.02 curve_name: ethyne ... methanethiol curve_x: 1.05 shortname: 4.02_1.05_ethyne--methanethiol geometry: NCIA_HB300SPXx10:4.02_105 reference_value: -2.515 group: XH-S tags: "CH-S,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.02 ethyne ... methanethiol 1.10 curve: 4.02 curve_name: ethyne ... methanethiol curve_x: 1.10 shortname: 4.02_1.10_ethyne--methanethiol geometry: NCIA_HB300SPXx10:4.02_110 reference_value: -2.353 group: XH-S tags: "CH-S,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.02 ethyne ... methanethiol 1.25 curve: 4.02 curve_name: ethyne ... methanethiol curve_x: 1.25 shortname: 4.02_1.25_ethyne--methanethiol geometry: NCIA_HB300SPXx10:4.02_125 reference_value: -1.679 group: XH-S tags: "CH-S,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.02 ethyne ... methanethiol 1.50 curve: 4.02 curve_name: ethyne ... methanethiol curve_x: 1.50 shortname: 4.02_1.50_ethyne--methanethiol geometry: NCIA_HB300SPXx10:4.02_150 reference_value: -0.839 group: XH-S tags: "CH-S,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.02 ethyne ... methanethiol 2.00 curve: 4.02 curve_name: ethyne ... methanethiol curve_x: 2.00 shortname: 4.02_2.00_ethyne--methanethiol geometry: NCIA_HB300SPXx10:4.02_200 reference_value: -0.240 group: XH-S tags: "CH-S,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.03 ethyne ... sulfane 0.80 curve: 4.03 curve_name: ethyne ... sulfane curve_x: 0.80 shortname: 4.03_0.80_ethyne--sulfane geometry: NCIA_HB300SPXx10:4.03_080 reference_value: 1.277 group: XH-S tags: "CH-S,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.03 ethyne ... sulfane 0.85 curve: 4.03 curve_name: ethyne ... sulfane curve_x: 0.85 shortname: 4.03_0.85_ethyne--sulfane geometry: NCIA_HB300SPXx10:4.03_085 reference_value: -0.233 group: XH-S tags: "CH-S,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.03 ethyne ... sulfane 0.90 curve: 4.03 curve_name: ethyne ... sulfane curve_x: 0.90 shortname: 4.03_0.90_ethyne--sulfane geometry: NCIA_HB300SPXx10:4.03_090 reference_value: -1.055 group: XH-S tags: "CH-S,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.03 ethyne ... sulfane 0.95 curve: 4.03 curve_name: ethyne ... sulfane curve_x: 0.95 shortname: 4.03_0.95_ethyne--sulfane geometry: NCIA_HB300SPXx10:4.03_095 reference_value: -1.451 group: XH-S tags: "CH-S,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.03 ethyne ... sulfane 1.00 curve: 4.03 curve_name: ethyne ... sulfane curve_x: 1.00 shortname: 4.03_1.00_ethyne--sulfane geometry: NCIA_HB300SPXx10:4.03_100 reference_value: -1.587 group: XH-S tags: "CH-S,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.03 ethyne ... sulfane 1.05 curve: 4.03 curve_name: ethyne ... sulfane curve_x: 1.05 shortname: 4.03_1.05_ethyne--sulfane geometry: NCIA_HB300SPXx10:4.03_105 reference_value: -1.575 group: XH-S tags: "CH-S,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.03 ethyne ... sulfane 1.10 curve: 4.03 curve_name: ethyne ... sulfane curve_x: 1.10 shortname: 4.03_1.10_ethyne--sulfane geometry: NCIA_HB300SPXx10:4.03_110 reference_value: -1.482 group: XH-S tags: "CH-S,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.03 ethyne ... sulfane 1.25 curve: 4.03 curve_name: ethyne ... sulfane curve_x: 1.25 shortname: 4.03_1.25_ethyne--sulfane geometry: NCIA_HB300SPXx10:4.03_125 reference_value: -1.066 group: XH-S tags: "CH-S,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.03 ethyne ... sulfane 1.50 curve: 4.03 curve_name: ethyne ... sulfane curve_x: 1.50 shortname: 4.03_1.50_ethyne--sulfane geometry: NCIA_HB300SPXx10:4.03_150 reference_value: -0.538 group: XH-S tags: "CH-S,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.03 ethyne ... sulfane 2.00 curve: 4.03 curve_name: ethyne ... sulfane curve_x: 2.00 shortname: 4.03_2.00_ethyne--sulfane geometry: NCIA_HB300SPXx10:4.03_200 reference_value: -0.158 group: XH-S tags: "CH-S,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.04 ethyne ... tetrahydrothiophene 0.80 curve: 4.04 curve_name: ethyne ... tetrahydrothiophene curve_x: 0.80 shortname: 4.04_0.80_ethyne--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.04_080 reference_value: 0.845 group: XH-S tags: "CH-S,scaling0.80,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.04 ethyne ... tetrahydrothiophene 0.85 curve: 4.04 curve_name: ethyne ... tetrahydrothiophene curve_x: 0.85 shortname: 4.04_0.85_ethyne--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.04_085 reference_value: -1.506 group: XH-S tags: "CH-S,scaling0.85,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.04 ethyne ... tetrahydrothiophene 0.90 curve: 4.04 curve_name: ethyne ... tetrahydrothiophene curve_x: 0.90 shortname: 4.04_0.90_ethyne--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.04_090 reference_value: -2.814 group: XH-S tags: "CH-S,scaling0.90,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.04 ethyne ... tetrahydrothiophene 0.95 curve: 4.04 curve_name: ethyne ... tetrahydrothiophene curve_x: 0.95 shortname: 4.04_0.95_ethyne--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.04_095 reference_value: -3.445 group: XH-S tags: "CH-S,scaling0.95,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.04 ethyne ... tetrahydrothiophene 1.00 curve: 4.04 curve_name: ethyne ... tetrahydrothiophene curve_x: 1.00 shortname: 4.04_1.00_ethyne--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.04_100 reference_value: -3.650 group: XH-S tags: "CH-S,scaling1.00,equilibrium,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.04 ethyne ... tetrahydrothiophene 1.05 curve: 4.04 curve_name: ethyne ... tetrahydrothiophene curve_x: 1.05 shortname: 4.04_1.05_ethyne--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.04_105 reference_value: -3.597 group: XH-S tags: "CH-S,scaling1.05,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.04 ethyne ... tetrahydrothiophene 1.10 curve: 4.04 curve_name: ethyne ... tetrahydrothiophene curve_x: 1.10 shortname: 4.04_1.10_ethyne--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.04_110 reference_value: -3.396 group: XH-S tags: "CH-S,scaling1.10,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.04 ethyne ... tetrahydrothiophene 1.25 curve: 4.04 curve_name: ethyne ... tetrahydrothiophene curve_x: 1.25 shortname: 4.04_1.25_ethyne--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.04_125 reference_value: -2.510 group: XH-S tags: "CH-S,scaling1.25,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.04 ethyne ... tetrahydrothiophene 1.50 curve: 4.04 curve_name: ethyne ... tetrahydrothiophene curve_x: 1.50 shortname: 4.04_1.50_ethyne--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.04_150 reference_value: -1.308 group: XH-S tags: "CH-S,scaling1.50,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.04 ethyne ... tetrahydrothiophene 2.00 curve: 4.04 curve_name: ethyne ... tetrahydrothiophene curve_x: 2.00 shortname: 4.04_2.00_ethyne--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.04_200 reference_value: -0.378 group: XH-S tags: "CH-S,scaling2.00,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.05 ethyne ... thioacetone 0.80 curve: 4.05 curve_name: ethyne ... thioacetone curve_x: 0.80 shortname: 4.05_0.80_ethyne--thioacetone geometry: NCIA_HB300SPXx10:4.05_080 reference_value: 1.049 group: XH-S tags: "CH-S,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.05 ethyne ... thioacetone 0.85 curve: 4.05 curve_name: ethyne ... thioacetone curve_x: 0.85 shortname: 4.05_0.85_ethyne--thioacetone geometry: NCIA_HB300SPXx10:4.05_085 reference_value: -0.866 group: XH-S tags: "CH-S,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.05 ethyne ... thioacetone 0.90 curve: 4.05 curve_name: ethyne ... thioacetone curve_x: 0.90 shortname: 4.05_0.90_ethyne--thioacetone geometry: NCIA_HB300SPXx10:4.05_090 reference_value: -1.938 group: XH-S tags: "CH-S,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.05 ethyne ... thioacetone 0.95 curve: 4.05 curve_name: ethyne ... thioacetone curve_x: 0.95 shortname: 4.05_0.95_ethyne--thioacetone geometry: NCIA_HB300SPXx10:4.05_095 reference_value: -2.468 group: XH-S tags: "CH-S,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.05 ethyne ... thioacetone 1.00 curve: 4.05 curve_name: ethyne ... thioacetone curve_x: 1.00 shortname: 4.05_1.00_ethyne--thioacetone geometry: NCIA_HB300SPXx10:4.05_100 reference_value: -2.657 group: XH-S tags: "CH-S,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.05 ethyne ... thioacetone 1.05 curve: 4.05 curve_name: ethyne ... thioacetone curve_x: 1.05 shortname: 4.05_1.05_ethyne--thioacetone geometry: NCIA_HB300SPXx10:4.05_105 reference_value: -2.642 group: XH-S tags: "CH-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.05 ethyne ... thioacetone 1.10 curve: 4.05 curve_name: ethyne ... thioacetone curve_x: 1.10 shortname: 4.05_1.10_ethyne--thioacetone geometry: NCIA_HB300SPXx10:4.05_110 reference_value: -2.508 group: XH-S tags: "CH-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.05 ethyne ... thioacetone 1.25 curve: 4.05 curve_name: ethyne ... thioacetone curve_x: 1.25 shortname: 4.05_1.25_ethyne--thioacetone geometry: NCIA_HB300SPXx10:4.05_125 reference_value: -1.873 group: XH-S tags: "CH-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.05 ethyne ... thioacetone 1.50 curve: 4.05 curve_name: ethyne ... thioacetone curve_x: 1.50 shortname: 4.05_1.50_ethyne--thioacetone geometry: NCIA_HB300SPXx10:4.05_150 reference_value: -0.990 group: XH-S tags: "CH-S,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.05 ethyne ... thioacetone 2.00 curve: 4.05 curve_name: ethyne ... thioacetone curve_x: 2.00 shortname: 4.05_2.00_ethyne--thioacetone geometry: NCIA_HB300SPXx10:4.05_200 reference_value: -0.301 group: XH-S tags: "CH-S,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06 methanethiol ... thioacetone 0.80 curve: 4.06 curve_name: methanethiol ... thioacetone curve_x: 0.80 shortname: 4.06_0.80_methanethiol--thioacetone geometry: NCIA_HB300SPXx10:4.06_080 reference_value: -0.300 group: XH-S tags: "CH-S,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06 methanethiol ... thioacetone 0.85 curve: 4.06 curve_name: methanethiol ... thioacetone curve_x: 0.85 shortname: 4.06_0.85_methanethiol--thioacetone geometry: NCIA_HB300SPXx10:4.06_085 reference_value: -2.416 group: XH-S tags: "CH-S,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06 methanethiol ... thioacetone 0.90 curve: 4.06 curve_name: methanethiol ... thioacetone curve_x: 0.90 shortname: 4.06_0.90_methanethiol--thioacetone geometry: NCIA_HB300SPXx10:4.06_090 reference_value: -3.567 group: XH-S tags: "CH-S,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06 methanethiol ... thioacetone 0.95 curve: 4.06 curve_name: methanethiol ... thioacetone curve_x: 0.95 shortname: 4.06_0.95_methanethiol--thioacetone geometry: NCIA_HB300SPXx10:4.06_095 reference_value: -4.091 group: XH-S tags: "CH-S,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06 methanethiol ... thioacetone 1.00 curve: 4.06 curve_name: methanethiol ... thioacetone curve_x: 1.00 shortname: 4.06_1.00_methanethiol--thioacetone geometry: NCIA_HB300SPXx10:4.06_100 reference_value: -4.222 group: XH-S tags: "CH-S,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06 methanethiol ... thioacetone 1.05 curve: 4.06 curve_name: methanethiol ... thioacetone curve_x: 1.05 shortname: 4.06_1.05_methanethiol--thioacetone geometry: NCIA_HB300SPXx10:4.06_105 reference_value: -4.115 group: XH-S tags: "CH-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06 methanethiol ... thioacetone 1.10 curve: 4.06 curve_name: methanethiol ... thioacetone curve_x: 1.10 shortname: 4.06_1.10_methanethiol--thioacetone geometry: NCIA_HB300SPXx10:4.06_110 reference_value: -3.874 group: XH-S tags: "CH-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06 methanethiol ... thioacetone 1.25 curve: 4.06 curve_name: methanethiol ... thioacetone curve_x: 1.25 shortname: 4.06_1.25_methanethiol--thioacetone geometry: NCIA_HB300SPXx10:4.06_125 reference_value: -2.893 group: XH-S tags: "CH-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06 methanethiol ... thioacetone 1.50 curve: 4.06 curve_name: methanethiol ... thioacetone curve_x: 1.50 shortname: 4.06_1.50_methanethiol--thioacetone geometry: NCIA_HB300SPXx10:4.06_150 reference_value: -1.561 group: XH-S tags: "CH-S,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.06 methanethiol ... thioacetone 2.00 curve: 4.06 curve_name: methanethiol ... thioacetone curve_x: 2.00 shortname: 4.06_2.00_methanethiol--thioacetone geometry: NCIA_HB300SPXx10:4.06_200 reference_value: -0.477 group: XH-S tags: "CH-S,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07 phosphaalkyne ... methanethiol 0.80 curve: 4.07 curve_name: phosphaalkyne ... methanethiol curve_x: 0.80 shortname: 4.07_0.80_phosphaalkyne--methanethiol geometry: NCIA_HB300SPXx10:4.07_080 reference_value: 0.752 group: XH-S tags: "CH-S,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07 phosphaalkyne ... methanethiol 0.85 curve: 4.07 curve_name: phosphaalkyne ... methanethiol curve_x: 0.85 shortname: 4.07_0.85_phosphaalkyne--methanethiol geometry: NCIA_HB300SPXx10:4.07_085 reference_value: -1.364 group: XH-S tags: "CH-S,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07 phosphaalkyne ... methanethiol 0.90 curve: 4.07 curve_name: phosphaalkyne ... methanethiol curve_x: 0.90 shortname: 4.07_0.90_phosphaalkyne--methanethiol geometry: NCIA_HB300SPXx10:4.07_090 reference_value: -2.522 group: XH-S tags: "CH-S,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07 phosphaalkyne ... methanethiol 0.95 curve: 4.07 curve_name: phosphaalkyne ... methanethiol curve_x: 0.95 shortname: 4.07_0.95_phosphaalkyne--methanethiol geometry: NCIA_HB300SPXx10:4.07_095 reference_value: -3.066 group: XH-S tags: "CH-S,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07 phosphaalkyne ... methanethiol 1.00 curve: 4.07 curve_name: phosphaalkyne ... methanethiol curve_x: 1.00 shortname: 4.07_1.00_phosphaalkyne--methanethiol geometry: NCIA_HB300SPXx10:4.07_100 reference_value: -3.229 group: XH-S tags: "CH-S,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07 phosphaalkyne ... methanethiol 1.05 curve: 4.07 curve_name: phosphaalkyne ... methanethiol curve_x: 1.05 shortname: 4.07_1.05_phosphaalkyne--methanethiol geometry: NCIA_HB300SPXx10:4.07_105 reference_value: -3.166 group: XH-S tags: "CH-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07 phosphaalkyne ... methanethiol 1.10 curve: 4.07 curve_name: phosphaalkyne ... methanethiol curve_x: 1.10 shortname: 4.07_1.10_phosphaalkyne--methanethiol geometry: NCIA_HB300SPXx10:4.07_110 reference_value: -2.978 group: XH-S tags: "CH-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07 phosphaalkyne ... methanethiol 1.25 curve: 4.07 curve_name: phosphaalkyne ... methanethiol curve_x: 1.25 shortname: 4.07_1.25_phosphaalkyne--methanethiol geometry: NCIA_HB300SPXx10:4.07_125 reference_value: -2.181 group: XH-S tags: "CH-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07 phosphaalkyne ... methanethiol 1.50 curve: 4.07 curve_name: phosphaalkyne ... methanethiol curve_x: 1.50 shortname: 4.07_1.50_phosphaalkyne--methanethiol geometry: NCIA_HB300SPXx10:4.07_150 reference_value: -1.125 group: XH-S tags: "CH-S,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.07 phosphaalkyne ... methanethiol 2.00 curve: 4.07 curve_name: phosphaalkyne ... methanethiol curve_x: 2.00 shortname: 4.07_2.00_phosphaalkyne--methanethiol geometry: NCIA_HB300SPXx10:4.07_200 reference_value: -0.319 group: XH-S tags: "CH-S,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08 ammonia ... dimethylsulfide 0.80 curve: 4.08 curve_name: ammonia ... dimethylsulfide curve_x: 0.80 shortname: 4.08_0.80_ammonia--dimethylsulfide geometry: NCIA_HB300SPXx10:4.08_080 reference_value: 0.833 group: XH-S tags: "NH-S,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08 ammonia ... dimethylsulfide 0.85 curve: 4.08 curve_name: ammonia ... dimethylsulfide curve_x: 0.85 shortname: 4.08_0.85_ammonia--dimethylsulfide geometry: NCIA_HB300SPXx10:4.08_085 reference_value: -1.214 group: XH-S tags: "NH-S,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08 ammonia ... dimethylsulfide 0.90 curve: 4.08 curve_name: ammonia ... dimethylsulfide curve_x: 0.90 shortname: 4.08_0.90_ammonia--dimethylsulfide geometry: NCIA_HB300SPXx10:4.08_090 reference_value: -2.306 group: XH-S tags: "NH-S,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08 ammonia ... dimethylsulfide 0.95 curve: 4.08 curve_name: ammonia ... dimethylsulfide curve_x: 0.95 shortname: 4.08_0.95_ammonia--dimethylsulfide geometry: NCIA_HB300SPXx10:4.08_095 reference_value: -2.795 group: XH-S tags: "NH-S,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08 ammonia ... dimethylsulfide 1.00 curve: 4.08 curve_name: ammonia ... dimethylsulfide curve_x: 1.00 shortname: 4.08_1.00_ammonia--dimethylsulfide geometry: NCIA_HB300SPXx10:4.08_100 reference_value: -2.920 group: XH-S tags: "NH-S,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08 ammonia ... dimethylsulfide 1.05 curve: 4.08 curve_name: ammonia ... dimethylsulfide curve_x: 1.05 shortname: 4.08_1.05_ammonia--dimethylsulfide geometry: NCIA_HB300SPXx10:4.08_105 reference_value: -2.833 group: XH-S tags: "NH-S,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08 ammonia ... dimethylsulfide 1.10 curve: 4.08 curve_name: ammonia ... dimethylsulfide curve_x: 1.10 shortname: 4.08_1.10_ammonia--dimethylsulfide geometry: NCIA_HB300SPXx10:4.08_110 reference_value: -2.635 group: XH-S tags: "NH-S,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08 ammonia ... dimethylsulfide 1.25 curve: 4.08 curve_name: ammonia ... dimethylsulfide curve_x: 1.25 shortname: 4.08_1.25_ammonia--dimethylsulfide geometry: NCIA_HB300SPXx10:4.08_125 reference_value: -1.876 group: XH-S tags: "NH-S,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08 ammonia ... dimethylsulfide 1.50 curve: 4.08 curve_name: ammonia ... dimethylsulfide curve_x: 1.50 shortname: 4.08_1.50_ammonia--dimethylsulfide geometry: NCIA_HB300SPXx10:4.08_150 reference_value: -0.950 group: XH-S tags: "NH-S,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.08 ammonia ... dimethylsulfide 2.00 curve: 4.08 curve_name: ammonia ... dimethylsulfide curve_x: 2.00 shortname: 4.08_2.00_ammonia--dimethylsulfide geometry: NCIA_HB300SPXx10:4.08_200 reference_value: -0.283 group: XH-S tags: "NH-S,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09 ammonia ... tetrahydrothiophene 0.80 curve: 4.09 curve_name: ammonia ... tetrahydrothiophene curve_x: 0.80 shortname: 4.09_0.80_ammonia--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.09_080 reference_value: 0.379 group: XH-S tags: "NH-S,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09 ammonia ... tetrahydrothiophene 0.85 curve: 4.09 curve_name: ammonia ... tetrahydrothiophene curve_x: 0.85 shortname: 4.09_0.85_ammonia--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.09_085 reference_value: -1.882 group: XH-S tags: "NH-S,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09 ammonia ... tetrahydrothiophene 0.90 curve: 4.09 curve_name: ammonia ... tetrahydrothiophene curve_x: 0.90 shortname: 4.09_0.90_ammonia--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.09_090 reference_value: -3.126 group: XH-S tags: "NH-S,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09 ammonia ... tetrahydrothiophene 0.95 curve: 4.09 curve_name: ammonia ... tetrahydrothiophene curve_x: 0.95 shortname: 4.09_0.95_ammonia--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.09_095 reference_value: -3.710 group: XH-S tags: "NH-S,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09 ammonia ... tetrahydrothiophene 1.00 curve: 4.09 curve_name: ammonia ... tetrahydrothiophene curve_x: 1.00 shortname: 4.09_1.00_ammonia--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.09_100 reference_value: -3.880 group: XH-S tags: "NH-S,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09 ammonia ... tetrahydrothiophene 1.05 curve: 4.09 curve_name: ammonia ... tetrahydrothiophene curve_x: 1.05 shortname: 4.09_1.05_ammonia--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.09_105 reference_value: -3.801 group: XH-S tags: "NH-S,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09 ammonia ... tetrahydrothiophene 1.10 curve: 4.09 curve_name: ammonia ... tetrahydrothiophene curve_x: 1.10 shortname: 4.09_1.10_ammonia--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.09_110 reference_value: -3.580 group: XH-S tags: "NH-S,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09 ammonia ... tetrahydrothiophene 1.25 curve: 4.09 curve_name: ammonia ... tetrahydrothiophene curve_x: 1.25 shortname: 4.09_1.25_ammonia--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.09_125 reference_value: -2.654 group: XH-S tags: "NH-S,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09 ammonia ... tetrahydrothiophene 1.50 curve: 4.09 curve_name: ammonia ... tetrahydrothiophene curve_x: 1.50 shortname: 4.09_1.50_ammonia--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.09_150 reference_value: -1.416 group: XH-S tags: "NH-S,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.09 ammonia ... tetrahydrothiophene 2.00 curve: 4.09 curve_name: ammonia ... tetrahydrothiophene curve_x: 2.00 shortname: 4.09_2.00_ammonia--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.09_200 reference_value: -0.448 group: XH-S tags: "NH-S,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10 methylamine ... dimethyldisulfide 0.80 curve: 4.10 curve_name: methylamine ... dimethyldisulfide curve_x: 0.80 shortname: 4.10_0.80_methylamine--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.10_080 reference_value: 0.502 group: XH-S tags: "NH-S,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10 methylamine ... dimethyldisulfide 0.85 curve: 4.10 curve_name: methylamine ... dimethyldisulfide curve_x: 0.85 shortname: 4.10_0.85_methylamine--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.10_085 reference_value: -2.051 group: XH-S tags: "NH-S,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10 methylamine ... dimethyldisulfide 0.90 curve: 4.10 curve_name: methylamine ... dimethyldisulfide curve_x: 0.90 shortname: 4.10_0.90_methylamine--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.10_090 reference_value: -3.408 group: XH-S tags: "NH-S,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10 methylamine ... dimethyldisulfide 0.95 curve: 4.10 curve_name: methylamine ... dimethyldisulfide curve_x: 0.95 shortname: 4.10_0.95_methylamine--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.10_095 reference_value: -4.016 group: XH-S tags: "NH-S,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10 methylamine ... dimethyldisulfide 1.00 curve: 4.10 curve_name: methylamine ... dimethyldisulfide curve_x: 1.00 shortname: 4.10_1.00_methylamine--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.10_100 reference_value: -4.165 group: XH-S tags: "NH-S,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10 methylamine ... dimethyldisulfide 1.05 curve: 4.10 curve_name: methylamine ... dimethyldisulfide curve_x: 1.05 shortname: 4.10_1.05_methylamine--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.10_105 reference_value: -4.048 group: XH-S tags: "NH-S,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10 methylamine ... dimethyldisulfide 1.10 curve: 4.10 curve_name: methylamine ... dimethyldisulfide curve_x: 1.10 shortname: 4.10_1.10_methylamine--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.10_110 reference_value: -3.787 group: XH-S tags: "NH-S,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10 methylamine ... dimethyldisulfide 1.25 curve: 4.10 curve_name: methylamine ... dimethyldisulfide curve_x: 1.25 shortname: 4.10_1.25_methylamine--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.10_125 reference_value: -2.761 group: XH-S tags: "NH-S,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10 methylamine ... dimethyldisulfide 1.50 curve: 4.10 curve_name: methylamine ... dimethyldisulfide curve_x: 1.50 shortname: 4.10_1.50_methylamine--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.10_150 reference_value: -1.434 group: XH-S tags: "NH-S,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.10 methylamine ... dimethyldisulfide 2.00 curve: 4.10 curve_name: methylamine ... dimethyldisulfide curve_x: 2.00 shortname: 4.10_2.00_methylamine--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.10_200 reference_value: -0.419 group: XH-S tags: "NH-S,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11 methylamine ... dimethylsulfide 0.80 curve: 4.11 curve_name: methylamine ... dimethylsulfide curve_x: 0.80 shortname: 4.11_0.80_methylamine--dimethylsulfide geometry: NCIA_HB300SPXx10:4.11_080 reference_value: 0.635 group: XH-S tags: "NH-S,scaling0.80,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11 methylamine ... dimethylsulfide 0.85 curve: 4.11 curve_name: methylamine ... dimethylsulfide curve_x: 0.85 shortname: 4.11_0.85_methylamine--dimethylsulfide geometry: NCIA_HB300SPXx10:4.11_085 reference_value: -2.037 group: XH-S tags: "NH-S,scaling0.85,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11 methylamine ... dimethylsulfide 0.90 curve: 4.11 curve_name: methylamine ... dimethylsulfide curve_x: 0.90 shortname: 4.11_0.90_methylamine--dimethylsulfide geometry: NCIA_HB300SPXx10:4.11_090 reference_value: -3.461 group: XH-S tags: "NH-S,scaling0.90,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11 methylamine ... dimethylsulfide 0.95 curve: 4.11 curve_name: methylamine ... dimethylsulfide curve_x: 0.95 shortname: 4.11_0.95_methylamine--dimethylsulfide geometry: NCIA_HB300SPXx10:4.11_095 reference_value: -4.092 group: XH-S tags: "NH-S,scaling0.95,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11 methylamine ... dimethylsulfide 1.00 curve: 4.11 curve_name: methylamine ... dimethylsulfide curve_x: 1.00 shortname: 4.11_1.00_methylamine--dimethylsulfide geometry: NCIA_HB300SPXx10:4.11_100 reference_value: -4.238 group: XH-S tags: "NH-S,scaling1.00,equilibrium,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11 methylamine ... dimethylsulfide 1.05 curve: 4.11 curve_name: methylamine ... dimethylsulfide curve_x: 1.05 shortname: 4.11_1.05_methylamine--dimethylsulfide geometry: NCIA_HB300SPXx10:4.11_105 reference_value: -4.102 group: XH-S tags: "NH-S,scaling1.05,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11 methylamine ... dimethylsulfide 1.10 curve: 4.11 curve_name: methylamine ... dimethylsulfide curve_x: 1.10 shortname: 4.11_1.10_methylamine--dimethylsulfide geometry: NCIA_HB300SPXx10:4.11_110 reference_value: -3.815 group: XH-S tags: "NH-S,scaling1.10,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11 methylamine ... dimethylsulfide 1.25 curve: 4.11 curve_name: methylamine ... dimethylsulfide curve_x: 1.25 shortname: 4.11_1.25_methylamine--dimethylsulfide geometry: NCIA_HB300SPXx10:4.11_125 reference_value: -2.723 group: XH-S tags: "NH-S,scaling1.25,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11 methylamine ... dimethylsulfide 1.50 curve: 4.11 curve_name: methylamine ... dimethylsulfide curve_x: 1.50 shortname: 4.11_1.50_methylamine--dimethylsulfide geometry: NCIA_HB300SPXx10:4.11_150 reference_value: -1.381 group: XH-S tags: "NH-S,scaling1.50,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.11 methylamine ... dimethylsulfide 2.00 curve: 4.11 curve_name: methylamine ... dimethylsulfide curve_x: 2.00 shortname: 4.11_2.00_methylamine--dimethylsulfide geometry: NCIA_HB300SPXx10:4.11_200 reference_value: -0.414 group: XH-S tags: "NH-S,scaling2.00,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12 methylamine ... tetrahydrothiophene 0.80 curve: 4.12 curve_name: methylamine ... tetrahydrothiophene curve_x: 0.80 shortname: 4.12_0.80_methylamine--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.12_080 reference_value: 0.473 group: XH-S tags: "NH-S,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12 methylamine ... tetrahydrothiophene 0.85 curve: 4.12 curve_name: methylamine ... tetrahydrothiophene curve_x: 0.85 shortname: 4.12_0.85_methylamine--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.12_085 reference_value: -2.210 group: XH-S tags: "NH-S,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12 methylamine ... tetrahydrothiophene 0.90 curve: 4.12 curve_name: methylamine ... tetrahydrothiophene curve_x: 0.90 shortname: 4.12_0.90_methylamine--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.12_090 reference_value: -3.666 group: XH-S tags: "NH-S,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12 methylamine ... tetrahydrothiophene 0.95 curve: 4.12 curve_name: methylamine ... tetrahydrothiophene curve_x: 0.95 shortname: 4.12_0.95_methylamine--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.12_095 reference_value: -4.334 group: XH-S tags: "NH-S,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12 methylamine ... tetrahydrothiophene 1.00 curve: 4.12 curve_name: methylamine ... tetrahydrothiophene curve_x: 1.00 shortname: 4.12_1.00_methylamine--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.12_100 reference_value: -4.512 group: XH-S tags: "NH-S,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12 methylamine ... tetrahydrothiophene 1.05 curve: 4.12 curve_name: methylamine ... tetrahydrothiophene curve_x: 1.05 shortname: 4.12_1.05_methylamine--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.12_105 reference_value: -4.400 group: XH-S tags: "NH-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12 methylamine ... tetrahydrothiophene 1.10 curve: 4.12 curve_name: methylamine ... tetrahydrothiophene curve_x: 1.10 shortname: 4.12_1.10_methylamine--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.12_110 reference_value: -4.126 group: XH-S tags: "NH-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12 methylamine ... tetrahydrothiophene 1.25 curve: 4.12 curve_name: methylamine ... tetrahydrothiophene curve_x: 1.25 shortname: 4.12_1.25_methylamine--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.12_125 reference_value: -3.019 group: XH-S tags: "NH-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12 methylamine ... tetrahydrothiophene 1.50 curve: 4.12 curve_name: methylamine ... tetrahydrothiophene curve_x: 1.50 shortname: 4.12_1.50_methylamine--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.12_150 reference_value: -1.576 group: XH-S tags: "NH-S,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.12 methylamine ... tetrahydrothiophene 2.00 curve: 4.12 curve_name: methylamine ... tetrahydrothiophene curve_x: 2.00 shortname: 4.12_2.00_methylamine--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.12_200 reference_value: -0.475 group: XH-S tags: "NH-S,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13 N-methylacetamide ... dimethyldisulfide 0.80 curve: 4.13 curve_name: N-methylacetamide ... dimethyldisulfide curve_x: 0.80 shortname: 4.13_0.80_Nmethylacetamide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.13_080 reference_value: 0.774 group: XH-S tags: "NH-S,scaling0.80,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13 N-methylacetamide ... dimethyldisulfide 0.85 curve: 4.13 curve_name: N-methylacetamide ... dimethyldisulfide curve_x: 0.85 shortname: 4.13_0.85_Nmethylacetamide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.13_085 reference_value: -2.287 group: XH-S tags: "NH-S,scaling0.85,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13 N-methylacetamide ... dimethyldisulfide 0.90 curve: 4.13 curve_name: N-methylacetamide ... dimethyldisulfide curve_x: 0.90 shortname: 4.13_0.90_Nmethylacetamide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.13_090 reference_value: -3.950 group: XH-S tags: "NH-S,scaling0.90,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13 N-methylacetamide ... dimethyldisulfide 0.95 curve: 4.13 curve_name: N-methylacetamide ... dimethyldisulfide curve_x: 0.95 shortname: 4.13_0.95_Nmethylacetamide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.13_095 reference_value: -4.723 group: XH-S tags: "NH-S,scaling0.95,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13 N-methylacetamide ... dimethyldisulfide 1.00 curve: 4.13 curve_name: N-methylacetamide ... dimethyldisulfide curve_x: 1.00 shortname: 4.13_1.00_Nmethylacetamide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.13_100 reference_value: -4.946 group: XH-S tags: "NH-S,scaling1.00,equilibrium,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13 N-methylacetamide ... dimethyldisulfide 1.05 curve: 4.13 curve_name: N-methylacetamide ... dimethyldisulfide curve_x: 1.05 shortname: 4.13_1.05_Nmethylacetamide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.13_105 reference_value: -4.845 group: XH-S tags: "NH-S,scaling1.05,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13 N-methylacetamide ... dimethyldisulfide 1.10 curve: 4.13 curve_name: N-methylacetamide ... dimethyldisulfide curve_x: 1.10 shortname: 4.13_1.10_Nmethylacetamide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.13_110 reference_value: -4.567 group: XH-S tags: "NH-S,scaling1.10,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13 N-methylacetamide ... dimethyldisulfide 1.25 curve: 4.13 curve_name: N-methylacetamide ... dimethyldisulfide curve_x: 1.25 shortname: 4.13_1.25_Nmethylacetamide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.13_125 reference_value: -3.421 group: XH-S tags: "NH-S,scaling1.25,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13 N-methylacetamide ... dimethyldisulfide 1.50 curve: 4.13 curve_name: N-methylacetamide ... dimethyldisulfide curve_x: 1.50 shortname: 4.13_1.50_Nmethylacetamide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.13_150 reference_value: -1.921 group: XH-S tags: "NH-S,scaling1.50,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.13 N-methylacetamide ... dimethyldisulfide 2.00 curve: 4.13 curve_name: N-methylacetamide ... dimethyldisulfide curve_x: 2.00 shortname: 4.13_2.00_Nmethylacetamide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.13_200 reference_value: -0.730 group: XH-S tags: "NH-S,scaling2.00,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14 N-methylacetamide ... tetrahydrothiophene 0.80 curve: 4.14 curve_name: N-methylacetamide ... tetrahydrothiophene curve_x: 0.80 shortname: 4.14_0.80_Nmethylacetamide--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.14_080 reference_value: -0.177 group: XH-S tags: "NH-S,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14 N-methylacetamide ... tetrahydrothiophene 0.85 curve: 4.14 curve_name: N-methylacetamide ... tetrahydrothiophene curve_x: 0.85 shortname: 4.14_0.85_Nmethylacetamide--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.14_085 reference_value: -3.425 group: XH-S tags: "NH-S,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14 N-methylacetamide ... tetrahydrothiophene 0.90 curve: 4.14 curve_name: N-methylacetamide ... tetrahydrothiophene curve_x: 0.90 shortname: 4.14_0.90_Nmethylacetamide--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.14_090 reference_value: -5.224 group: XH-S tags: "NH-S,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14 N-methylacetamide ... tetrahydrothiophene 0.95 curve: 4.14 curve_name: N-methylacetamide ... tetrahydrothiophene curve_x: 0.95 shortname: 4.14_0.95_Nmethylacetamide--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.14_095 reference_value: -6.076 group: XH-S tags: "NH-S,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14 N-methylacetamide ... tetrahydrothiophene 1.00 curve: 4.14 curve_name: N-methylacetamide ... tetrahydrothiophene curve_x: 1.00 shortname: 4.14_1.00_Nmethylacetamide--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.14_100 reference_value: -6.322 group: XH-S tags: "NH-S,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14 N-methylacetamide ... tetrahydrothiophene 1.05 curve: 4.14 curve_name: N-methylacetamide ... tetrahydrothiophene curve_x: 1.05 shortname: 4.14_1.05_Nmethylacetamide--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.14_105 reference_value: -6.197 group: XH-S tags: "NH-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14 N-methylacetamide ... tetrahydrothiophene 1.10 curve: 4.14 curve_name: N-methylacetamide ... tetrahydrothiophene curve_x: 1.10 shortname: 4.14_1.10_Nmethylacetamide--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.14_110 reference_value: -5.859 group: XH-S tags: "NH-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14 N-methylacetamide ... tetrahydrothiophene 1.25 curve: 4.14 curve_name: N-methylacetamide ... tetrahydrothiophene curve_x: 1.25 shortname: 4.14_1.25_Nmethylacetamide--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.14_125 reference_value: -4.419 group: XH-S tags: "NH-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14 N-methylacetamide ... tetrahydrothiophene 1.50 curve: 4.14 curve_name: N-methylacetamide ... tetrahydrothiophene curve_x: 1.50 shortname: 4.14_1.50_Nmethylacetamide--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.14_150 reference_value: -2.420 group: XH-S tags: "NH-S,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.14 N-methylacetamide ... tetrahydrothiophene 2.00 curve: 4.14 curve_name: N-methylacetamide ... tetrahydrothiophene curve_x: 2.00 shortname: 4.14_2.00_Nmethylacetamide--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.14_200 reference_value: -0.767 group: XH-S tags: "NH-S,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15 acetic acid ... dimethyldisulfide 0.80 curve: 4.15 curve_name: acetic acid ... dimethyldisulfide curve_x: 0.80 shortname: 4.15_0.80_aceticacid--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.15_080 reference_value: -0.203 group: XH-S tags: "OH-S,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15 acetic acid ... dimethyldisulfide 0.85 curve: 4.15 curve_name: acetic acid ... dimethyldisulfide curve_x: 0.85 shortname: 4.15_0.85_aceticacid--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.15_085 reference_value: -3.696 group: XH-S tags: "OH-S,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15 acetic acid ... dimethyldisulfide 0.90 curve: 4.15 curve_name: acetic acid ... dimethyldisulfide curve_x: 0.90 shortname: 4.15_0.90_aceticacid--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.15_090 reference_value: -5.641 group: XH-S tags: "OH-S,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15 acetic acid ... dimethyldisulfide 0.95 curve: 4.15 curve_name: acetic acid ... dimethyldisulfide curve_x: 0.95 shortname: 4.15_0.95_aceticacid--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.15_095 reference_value: -6.573 group: XH-S tags: "OH-S,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15 acetic acid ... dimethyldisulfide 1.00 curve: 4.15 curve_name: acetic acid ... dimethyldisulfide curve_x: 1.00 shortname: 4.15_1.00_aceticacid--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.15_100 reference_value: -6.857 group: XH-S tags: "OH-S,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15 acetic acid ... dimethyldisulfide 1.05 curve: 4.15 curve_name: acetic acid ... dimethyldisulfide curve_x: 1.05 shortname: 4.15_1.05_aceticacid--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.15_105 reference_value: -6.742 group: XH-S tags: "OH-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15 acetic acid ... dimethyldisulfide 1.10 curve: 4.15 curve_name: acetic acid ... dimethyldisulfide curve_x: 1.10 shortname: 4.15_1.10_aceticacid--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.15_110 reference_value: -6.393 group: XH-S tags: "OH-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15 acetic acid ... dimethyldisulfide 1.25 curve: 4.15 curve_name: acetic acid ... dimethyldisulfide curve_x: 1.25 shortname: 4.15_1.25_aceticacid--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.15_125 reference_value: -4.873 group: XH-S tags: "OH-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15 acetic acid ... dimethyldisulfide 1.50 curve: 4.15 curve_name: acetic acid ... dimethyldisulfide curve_x: 1.50 shortname: 4.15_1.50_aceticacid--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.15_150 reference_value: -2.730 group: XH-S tags: "OH-S,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.15 acetic acid ... dimethyldisulfide 2.00 curve: 4.15 curve_name: acetic acid ... dimethyldisulfide curve_x: 2.00 shortname: 4.15_2.00_aceticacid--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.15_200 reference_value: -0.911 group: XH-S tags: "OH-S,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16 acetic acid ... dimethylsulfide 0.80 curve: 4.16 curve_name: acetic acid ... dimethylsulfide curve_x: 0.80 shortname: 4.16_0.80_aceticacid--dimethylsulfide geometry: NCIA_HB300SPXx10:4.16_080 reference_value: -1.874 group: XH-S tags: "OH-S,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16 acetic acid ... dimethylsulfide 0.85 curve: 4.16 curve_name: acetic acid ... dimethylsulfide curve_x: 0.85 shortname: 4.16_0.85_aceticacid--dimethylsulfide geometry: NCIA_HB300SPXx10:4.16_085 reference_value: -5.910 group: XH-S tags: "OH-S,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16 acetic acid ... dimethylsulfide 0.90 curve: 4.16 curve_name: acetic acid ... dimethylsulfide curve_x: 0.90 shortname: 4.16_0.90_aceticacid--dimethylsulfide geometry: NCIA_HB300SPXx10:4.16_090 reference_value: -8.176 group: XH-S tags: "OH-S,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16 acetic acid ... dimethylsulfide 0.95 curve: 4.16 curve_name: acetic acid ... dimethylsulfide curve_x: 0.95 shortname: 4.16_0.95_aceticacid--dimethylsulfide geometry: NCIA_HB300SPXx10:4.16_095 reference_value: -9.263 group: XH-S tags: "OH-S,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16 acetic acid ... dimethylsulfide 1.00 curve: 4.16 curve_name: acetic acid ... dimethylsulfide curve_x: 1.00 shortname: 4.16_1.00_aceticacid--dimethylsulfide geometry: NCIA_HB300SPXx10:4.16_100 reference_value: -9.577 group: XH-S tags: "OH-S,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16 acetic acid ... dimethylsulfide 1.05 curve: 4.16 curve_name: acetic acid ... dimethylsulfide curve_x: 1.05 shortname: 4.16_1.05_aceticacid--dimethylsulfide geometry: NCIA_HB300SPXx10:4.16_105 reference_value: -9.401 group: XH-S tags: "OH-S,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16 acetic acid ... dimethylsulfide 1.10 curve: 4.16 curve_name: acetic acid ... dimethylsulfide curve_x: 1.10 shortname: 4.16_1.10_aceticacid--dimethylsulfide geometry: NCIA_HB300SPXx10:4.16_110 reference_value: -8.932 group: XH-S tags: "OH-S,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16 acetic acid ... dimethylsulfide 1.25 curve: 4.16 curve_name: acetic acid ... dimethylsulfide curve_x: 1.25 shortname: 4.16_1.25_aceticacid--dimethylsulfide geometry: NCIA_HB300SPXx10:4.16_125 reference_value: -6.879 group: XH-S tags: "OH-S,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16 acetic acid ... dimethylsulfide 1.50 curve: 4.16 curve_name: acetic acid ... dimethylsulfide curve_x: 1.50 shortname: 4.16_1.50_aceticacid--dimethylsulfide geometry: NCIA_HB300SPXx10:4.16_150 reference_value: -3.884 group: XH-S tags: "OH-S,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.16 acetic acid ... dimethylsulfide 2.00 curve: 4.16 curve_name: acetic acid ... dimethylsulfide curve_x: 2.00 shortname: 4.16_2.00_aceticacid--dimethylsulfide geometry: NCIA_HB300SPXx10:4.16_200 reference_value: -1.264 group: XH-S tags: "OH-S,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17 acetic acid ... thioacetone 0.80 curve: 4.17 curve_name: acetic acid ... thioacetone curve_x: 0.80 shortname: 4.17_0.80_aceticacid--thioacetone geometry: NCIA_HB300SPXx10:4.17_080 reference_value: 0.205 group: XH-S tags: "OH-S,scaling0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17 acetic acid ... thioacetone 0.85 curve: 4.17 curve_name: acetic acid ... thioacetone curve_x: 0.85 shortname: 4.17_0.85_aceticacid--thioacetone geometry: NCIA_HB300SPXx10:4.17_085 reference_value: -3.906 group: XH-S tags: "OH-S,scaling0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17 acetic acid ... thioacetone 0.90 curve: 4.17 curve_name: acetic acid ... thioacetone curve_x: 0.90 shortname: 4.17_0.90_aceticacid--thioacetone geometry: NCIA_HB300SPXx10:4.17_090 reference_value: -6.220 group: XH-S tags: "OH-S,scaling0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17 acetic acid ... thioacetone 0.95 curve: 4.17 curve_name: acetic acid ... thioacetone curve_x: 0.95 shortname: 4.17_0.95_aceticacid--thioacetone geometry: NCIA_HB300SPXx10:4.17_095 reference_value: -7.359 group: XH-S tags: "OH-S,scaling0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17 acetic acid ... thioacetone 1.00 curve: 4.17 curve_name: acetic acid ... thioacetone curve_x: 1.00 shortname: 4.17_1.00_aceticacid--thioacetone geometry: NCIA_HB300SPXx10:4.17_100 reference_value: -7.742 group: XH-S tags: "OH-S,scaling1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17 acetic acid ... thioacetone 1.05 curve: 4.17 curve_name: acetic acid ... thioacetone curve_x: 1.05 shortname: 4.17_1.05_aceticacid--thioacetone geometry: NCIA_HB300SPXx10:4.17_105 reference_value: -7.656 group: XH-S tags: "OH-S,scaling1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17 acetic acid ... thioacetone 1.10 curve: 4.17 curve_name: acetic acid ... thioacetone curve_x: 1.10 shortname: 4.17_1.10_aceticacid--thioacetone geometry: NCIA_HB300SPXx10:4.17_110 reference_value: -7.293 group: XH-S tags: "OH-S,scaling1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17 acetic acid ... thioacetone 1.25 curve: 4.17 curve_name: acetic acid ... thioacetone curve_x: 1.25 shortname: 4.17_1.25_aceticacid--thioacetone geometry: NCIA_HB300SPXx10:4.17_125 reference_value: -5.614 group: XH-S tags: "OH-S,scaling1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17 acetic acid ... thioacetone 1.50 curve: 4.17 curve_name: acetic acid ... thioacetone curve_x: 1.50 shortname: 4.17_1.50_aceticacid--thioacetone geometry: NCIA_HB300SPXx10:4.17_150 reference_value: -3.171 group: XH-S tags: "OH-S,scaling1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.17 acetic acid ... thioacetone 2.00 curve: 4.17 curve_name: acetic acid ... thioacetone curve_x: 2.00 shortname: 4.17_2.00_aceticacid--thioacetone geometry: NCIA_HB300SPXx10:4.17_200 reference_value: -1.064 group: XH-S tags: "OH-S,scaling2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18 bromic acid ... sulfane 0.80 curve: 4.18 curve_name: bromic acid ... sulfane curve_x: 0.80 shortname: 4.18_0.80_bromicacid--sulfane geometry: NCIA_HB300SPXx10:4.18_080 reference_value: -2.138 group: XH-S tags: "OH-S,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18 bromic acid ... sulfane 0.85 curve: 4.18 curve_name: bromic acid ... sulfane curve_x: 0.85 shortname: 4.18_0.85_bromicacid--sulfane geometry: NCIA_HB300SPXx10:4.18_085 reference_value: -5.199 group: XH-S tags: "OH-S,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18 bromic acid ... sulfane 0.90 curve: 4.18 curve_name: bromic acid ... sulfane curve_x: 0.90 shortname: 4.18_0.90_bromicacid--sulfane geometry: NCIA_HB300SPXx10:4.18_090 reference_value: -6.890 group: XH-S tags: "OH-S,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18 bromic acid ... sulfane 0.95 curve: 4.18 curve_name: bromic acid ... sulfane curve_x: 0.95 shortname: 4.18_0.95_bromicacid--sulfane geometry: NCIA_HB300SPXx10:4.18_095 reference_value: -7.669 group: XH-S tags: "OH-S,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18 bromic acid ... sulfane 1.00 curve: 4.18 curve_name: bromic acid ... sulfane curve_x: 1.00 shortname: 4.18_1.00_bromicacid--sulfane geometry: NCIA_HB300SPXx10:4.18_100 reference_value: -7.857 group: XH-S tags: "OH-S,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18 bromic acid ... sulfane 1.05 curve: 4.18 curve_name: bromic acid ... sulfane curve_x: 1.05 shortname: 4.18_1.05_bromicacid--sulfane geometry: NCIA_HB300SPXx10:4.18_105 reference_value: -7.671 group: XH-S tags: "OH-S,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18 bromic acid ... sulfane 1.10 curve: 4.18 curve_name: bromic acid ... sulfane curve_x: 1.10 shortname: 4.18_1.10_bromicacid--sulfane geometry: NCIA_HB300SPXx10:4.18_110 reference_value: -7.264 group: XH-S tags: "OH-S,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18 bromic acid ... sulfane 1.25 curve: 4.18 curve_name: bromic acid ... sulfane curve_x: 1.25 shortname: 4.18_1.25_bromicacid--sulfane geometry: NCIA_HB300SPXx10:4.18_125 reference_value: -5.569 group: XH-S tags: "OH-S,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18 bromic acid ... sulfane 1.50 curve: 4.18 curve_name: bromic acid ... sulfane curve_x: 1.50 shortname: 4.18_1.50_bromicacid--sulfane geometry: NCIA_HB300SPXx10:4.18_150 reference_value: -3.134 group: XH-S tags: "OH-S,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.18 bromic acid ... sulfane 2.00 curve: 4.18 curve_name: bromic acid ... sulfane curve_x: 2.00 shortname: 4.18_2.00_bromicacid--sulfane geometry: NCIA_HB300SPXx10:4.18_200 reference_value: -1.002 group: XH-S tags: "OH-S,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19 methanol ... dimethyldisulfide 0.80 curve: 4.19 curve_name: methanol ... dimethyldisulfide curve_x: 0.80 shortname: 4.19_0.80_methanol--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.19_080 reference_value: 0.723 group: XH-S tags: "OH-S,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19 methanol ... dimethyldisulfide 0.85 curve: 4.19 curve_name: methanol ... dimethyldisulfide curve_x: 0.85 shortname: 4.19_0.85_methanol--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.19_085 reference_value: -2.130 group: XH-S tags: "OH-S,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19 methanol ... dimethyldisulfide 0.90 curve: 4.19 curve_name: methanol ... dimethyldisulfide curve_x: 0.90 shortname: 4.19_0.90_methanol--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.19_090 reference_value: -3.692 group: XH-S tags: "OH-S,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19 methanol ... dimethyldisulfide 0.95 curve: 4.19 curve_name: methanol ... dimethyldisulfide curve_x: 0.95 shortname: 4.19_0.95_methanol--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.19_095 reference_value: -4.424 group: XH-S tags: "OH-S,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19 methanol ... dimethyldisulfide 1.00 curve: 4.19 curve_name: methanol ... dimethyldisulfide curve_x: 1.00 shortname: 4.19_1.00_methanol--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.19_100 reference_value: -4.638 group: XH-S tags: "OH-S,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19 methanol ... dimethyldisulfide 1.05 curve: 4.19 curve_name: methanol ... dimethyldisulfide curve_x: 1.05 shortname: 4.19_1.05_methanol--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.19_105 reference_value: -4.543 group: XH-S tags: "OH-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19 methanol ... dimethyldisulfide 1.10 curve: 4.19 curve_name: methanol ... dimethyldisulfide curve_x: 1.10 shortname: 4.19_1.10_methanol--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.19_110 reference_value: -4.276 group: XH-S tags: "OH-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19 methanol ... dimethyldisulfide 1.25 curve: 4.19 curve_name: methanol ... dimethyldisulfide curve_x: 1.25 shortname: 4.19_1.25_methanol--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.19_125 reference_value: -3.166 group: XH-S tags: "OH-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19 methanol ... dimethyldisulfide 1.50 curve: 4.19 curve_name: methanol ... dimethyldisulfide curve_x: 1.50 shortname: 4.19_1.50_methanol--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.19_150 reference_value: -1.709 group: XH-S tags: "OH-S,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.19 methanol ... dimethyldisulfide 2.00 curve: 4.19 curve_name: methanol ... dimethyldisulfide curve_x: 2.00 shortname: 4.19_2.00_methanol--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.19_200 reference_value: -0.580 group: XH-S tags: "OH-S,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20 methanol ... methanethiol 0.80 curve: 4.20 curve_name: methanol ... methanethiol curve_x: 0.80 shortname: 4.20_0.80_methanol--methanethiol geometry: NCIA_HB300SPXx10:4.20_080 reference_value: 0.426 group: XH-S tags: "OH-S,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20 methanol ... methanethiol 0.85 curve: 4.20 curve_name: methanol ... methanethiol curve_x: 0.85 shortname: 4.20_0.85_methanol--methanethiol geometry: NCIA_HB300SPXx10:4.20_085 reference_value: -2.221 group: XH-S tags: "OH-S,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20 methanol ... methanethiol 0.90 curve: 4.20 curve_name: methanol ... methanethiol curve_x: 0.90 shortname: 4.20_0.90_methanol--methanethiol geometry: NCIA_HB300SPXx10:4.20_090 reference_value: -3.673 group: XH-S tags: "OH-S,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20 methanol ... methanethiol 0.95 curve: 4.20 curve_name: methanol ... methanethiol curve_x: 0.95 shortname: 4.20_0.95_methanol--methanethiol geometry: NCIA_HB300SPXx10:4.20_095 reference_value: -4.354 group: XH-S tags: "OH-S,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20 methanol ... methanethiol 1.00 curve: 4.20 curve_name: methanol ... methanethiol curve_x: 1.00 shortname: 4.20_1.00_methanol--methanethiol geometry: NCIA_HB300SPXx10:4.20_100 reference_value: -4.549 group: XH-S tags: "OH-S,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20 methanol ... methanethiol 1.05 curve: 4.20 curve_name: methanol ... methanethiol curve_x: 1.05 shortname: 4.20_1.05_methanol--methanethiol geometry: NCIA_HB300SPXx10:4.20_105 reference_value: -4.452 group: XH-S tags: "OH-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20 methanol ... methanethiol 1.10 curve: 4.20 curve_name: methanol ... methanethiol curve_x: 1.10 shortname: 4.20_1.10_methanol--methanethiol geometry: NCIA_HB300SPXx10:4.20_110 reference_value: -4.190 group: XH-S tags: "OH-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20 methanol ... methanethiol 1.25 curve: 4.20 curve_name: methanol ... methanethiol curve_x: 1.25 shortname: 4.20_1.25_methanol--methanethiol geometry: NCIA_HB300SPXx10:4.20_125 reference_value: -3.097 group: XH-S tags: "OH-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20 methanol ... methanethiol 1.50 curve: 4.20 curve_name: methanol ... methanethiol curve_x: 1.50 shortname: 4.20_1.50_methanol--methanethiol geometry: NCIA_HB300SPXx10:4.20_150 reference_value: -1.638 group: XH-S tags: "OH-S,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.20 methanol ... methanethiol 2.00 curve: 4.20 curve_name: methanol ... methanethiol curve_x: 2.00 shortname: 4.20_2.00_methanol--methanethiol geometry: NCIA_HB300SPXx10:4.20_200 reference_value: -0.503 group: XH-S tags: "OH-S,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21 water ... methanethiol 0.80 curve: 4.21 curve_name: water ... methanethiol curve_x: 0.80 shortname: 4.21_0.80_water--methanethiol geometry: NCIA_HB300SPXx10:4.21_080 reference_value: 0.446 group: XH-S tags: "OH-S,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21 water ... methanethiol 0.85 curve: 4.21 curve_name: water ... methanethiol curve_x: 0.85 shortname: 4.21_0.85_water--methanethiol geometry: NCIA_HB300SPXx10:4.21_085 reference_value: -2.131 group: XH-S tags: "OH-S,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21 water ... methanethiol 0.90 curve: 4.21 curve_name: water ... methanethiol curve_x: 0.90 shortname: 4.21_0.90_water--methanethiol geometry: NCIA_HB300SPXx10:4.21_090 reference_value: -3.539 group: XH-S tags: "OH-S,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21 water ... methanethiol 0.95 curve: 4.21 curve_name: water ... methanethiol curve_x: 0.95 shortname: 4.21_0.95_water--methanethiol geometry: NCIA_HB300SPXx10:4.21_095 reference_value: -4.197 group: XH-S tags: "OH-S,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21 water ... methanethiol 1.00 curve: 4.21 curve_name: water ... methanethiol curve_x: 1.00 shortname: 4.21_1.00_water--methanethiol geometry: NCIA_HB300SPXx10:4.21_100 reference_value: -4.385 group: XH-S tags: "OH-S,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21 water ... methanethiol 1.05 curve: 4.21 curve_name: water ... methanethiol curve_x: 1.05 shortname: 4.21_1.05_water--methanethiol geometry: NCIA_HB300SPXx10:4.21_105 reference_value: -4.292 group: XH-S tags: "OH-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21 water ... methanethiol 1.10 curve: 4.21 curve_name: water ... methanethiol curve_x: 1.10 shortname: 4.21_1.10_water--methanethiol geometry: NCIA_HB300SPXx10:4.21_110 reference_value: -4.041 group: XH-S tags: "OH-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21 water ... methanethiol 1.25 curve: 4.21 curve_name: water ... methanethiol curve_x: 1.25 shortname: 4.21_1.25_water--methanethiol geometry: NCIA_HB300SPXx10:4.21_125 reference_value: -2.999 group: XH-S tags: "OH-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21 water ... methanethiol 1.50 curve: 4.21 curve_name: water ... methanethiol curve_x: 1.50 shortname: 4.21_1.50_water--methanethiol geometry: NCIA_HB300SPXx10:4.21_150 reference_value: -1.617 group: XH-S tags: "OH-S,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.21 water ... methanethiol 2.00 curve: 4.21 curve_name: water ... methanethiol curve_x: 2.00 shortname: 4.21_2.00_water--methanethiol geometry: NCIA_HB300SPXx10:4.21_200 reference_value: -0.531 group: XH-S tags: "OH-S,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.22 methanethiol ... dimethyldisulfide 0.80 curve: 4.22 curve_name: methanethiol ... dimethyldisulfide curve_x: 0.80 shortname: 4.22_0.80_methanethiol--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.22_080 reference_value: 1.968 group: XH-S tags: "SH-S,scaling0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.22 methanethiol ... dimethyldisulfide 0.85 curve: 4.22 curve_name: methanethiol ... dimethyldisulfide curve_x: 0.85 shortname: 4.22_0.85_methanethiol--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.22_085 reference_value: -1.023 group: XH-S tags: "SH-S,scaling0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.22 methanethiol ... dimethyldisulfide 0.90 curve: 4.22 curve_name: methanethiol ... dimethyldisulfide curve_x: 0.90 shortname: 4.22_0.90_methanethiol--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.22_090 reference_value: -2.662 group: XH-S tags: "SH-S,scaling0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.22 methanethiol ... dimethyldisulfide 0.95 curve: 4.22 curve_name: methanethiol ... dimethyldisulfide curve_x: 0.95 shortname: 4.22_0.95_methanethiol--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.22_095 reference_value: -3.440 group: XH-S tags: "SH-S,scaling0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.22 methanethiol ... dimethyldisulfide 1.00 curve: 4.22 curve_name: methanethiol ... dimethyldisulfide curve_x: 1.00 shortname: 4.22_1.00_methanethiol--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.22_100 reference_value: -3.689 group: XH-S tags: "SH-S,scaling1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.22 methanethiol ... dimethyldisulfide 1.05 curve: 4.22 curve_name: methanethiol ... dimethyldisulfide curve_x: 1.05 shortname: 4.22_1.05_methanethiol--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.22_105 reference_value: -3.628 group: XH-S tags: "SH-S,scaling1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.22 methanethiol ... dimethyldisulfide 1.10 curve: 4.22 curve_name: methanethiol ... dimethyldisulfide curve_x: 1.10 shortname: 4.22_1.10_methanethiol--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.22_110 reference_value: -3.399 group: XH-S tags: "SH-S,scaling1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.22 methanethiol ... dimethyldisulfide 1.25 curve: 4.22 curve_name: methanethiol ... dimethyldisulfide curve_x: 1.25 shortname: 4.22_1.25_methanethiol--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.22_125 reference_value: -2.432 group: XH-S tags: "SH-S,scaling1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.22 methanethiol ... dimethyldisulfide 1.50 curve: 4.22 curve_name: methanethiol ... dimethyldisulfide curve_x: 1.50 shortname: 4.22_1.50_methanethiol--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.22_150 reference_value: -1.227 group: XH-S tags: "SH-S,scaling1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.22 methanethiol ... dimethyldisulfide 2.00 curve: 4.22 curve_name: methanethiol ... dimethyldisulfide curve_x: 2.00 shortname: 4.22_2.00_methanethiol--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.22_200 reference_value: -0.376 group: XH-S tags: "SH-S,scaling2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.23 methanethiol ... dimethylsulfide 0.80 curve: 4.23 curve_name: methanethiol ... dimethylsulfide curve_x: 0.80 shortname: 4.23_0.80_methanethiol--dimethylsulfide geometry: NCIA_HB300SPXx10:4.23_080 reference_value: 0.824 group: XH-S tags: "SH-S,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.23 methanethiol ... dimethylsulfide 0.85 curve: 4.23 curve_name: methanethiol ... dimethylsulfide curve_x: 0.85 shortname: 4.23_0.85_methanethiol--dimethylsulfide geometry: NCIA_HB300SPXx10:4.23_085 reference_value: -1.609 group: XH-S tags: "SH-S,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.23 methanethiol ... dimethylsulfide 0.90 curve: 4.23 curve_name: methanethiol ... dimethylsulfide curve_x: 0.90 shortname: 4.23_0.90_methanethiol--dimethylsulfide geometry: NCIA_HB300SPXx10:4.23_090 reference_value: -2.975 group: XH-S tags: "SH-S,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.23 methanethiol ... dimethylsulfide 0.95 curve: 4.23 curve_name: methanethiol ... dimethylsulfide curve_x: 0.95 shortname: 4.23_0.95_methanethiol--dimethylsulfide geometry: NCIA_HB300SPXx10:4.23_095 reference_value: -3.638 group: XH-S tags: "SH-S,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.23 methanethiol ... dimethylsulfide 1.00 curve: 4.23 curve_name: methanethiol ... dimethylsulfide curve_x: 1.00 shortname: 4.23_1.00_methanethiol--dimethylsulfide geometry: NCIA_HB300SPXx10:4.23_100 reference_value: -3.854 group: XH-S tags: "SH-S,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.23 methanethiol ... dimethylsulfide 1.05 curve: 4.23 curve_name: methanethiol ... dimethylsulfide curve_x: 1.05 shortname: 4.23_1.05_methanethiol--dimethylsulfide geometry: NCIA_HB300SPXx10:4.23_105 reference_value: -3.797 group: XH-S tags: "SH-S,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.23 methanethiol ... dimethylsulfide 1.10 curve: 4.23 curve_name: methanethiol ... dimethylsulfide curve_x: 1.10 shortname: 4.23_1.10_methanethiol--dimethylsulfide geometry: NCIA_HB300SPXx10:4.23_110 reference_value: -3.582 group: XH-S tags: "SH-S,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.23 methanethiol ... dimethylsulfide 1.25 curve: 4.23 curve_name: methanethiol ... dimethylsulfide curve_x: 1.25 shortname: 4.23_1.25_methanethiol--dimethylsulfide geometry: NCIA_HB300SPXx10:4.23_125 reference_value: -2.632 group: XH-S tags: "SH-S,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.23 methanethiol ... dimethylsulfide 1.50 curve: 4.23 curve_name: methanethiol ... dimethylsulfide curve_x: 1.50 shortname: 4.23_1.50_methanethiol--dimethylsulfide geometry: NCIA_HB300SPXx10:4.23_150 reference_value: -1.354 group: XH-S tags: "SH-S,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.23 methanethiol ... dimethylsulfide 2.00 curve: 4.23 curve_name: methanethiol ... dimethylsulfide curve_x: 2.00 shortname: 4.23_2.00_methanethiol--dimethylsulfide geometry: NCIA_HB300SPXx10:4.23_200 reference_value: -0.390 group: XH-S tags: "SH-S,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.24 methanethiol ... methanethiol 0.80 curve: 4.24 curve_name: methanethiol ... methanethiol curve_x: 0.80 shortname: 4.24_0.80_methanethiol--methanethiol geometry: NCIA_HB300SPXx10:4.24_080 reference_value: 1.289 group: XH-S tags: "SH-S,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.24 methanethiol ... methanethiol 0.85 curve: 4.24 curve_name: methanethiol ... methanethiol curve_x: 0.85 shortname: 4.24_0.85_methanethiol--methanethiol geometry: NCIA_HB300SPXx10:4.24_085 reference_value: -0.961 group: XH-S tags: "SH-S,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.24 methanethiol ... methanethiol 0.90 curve: 4.24 curve_name: methanethiol ... methanethiol curve_x: 0.90 shortname: 4.24_0.90_methanethiol--methanethiol geometry: NCIA_HB300SPXx10:4.24_090 reference_value: -2.206 group: XH-S tags: "SH-S,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.24 methanethiol ... methanethiol 0.95 curve: 4.24 curve_name: methanethiol ... methanethiol curve_x: 0.95 shortname: 4.24_0.95_methanethiol--methanethiol geometry: NCIA_HB300SPXx10:4.24_095 reference_value: -2.800 group: XH-S tags: "SH-S,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.24 methanethiol ... methanethiol 1.00 curve: 4.24 curve_name: methanethiol ... methanethiol curve_x: 1.00 shortname: 4.24_1.00_methanethiol--methanethiol geometry: NCIA_HB300SPXx10:4.24_100 reference_value: -2.984 group: XH-S tags: "SH-S,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.24 methanethiol ... methanethiol 1.05 curve: 4.24 curve_name: methanethiol ... methanethiol curve_x: 1.05 shortname: 4.24_1.05_methanethiol--methanethiol geometry: NCIA_HB300SPXx10:4.24_105 reference_value: -2.925 group: XH-S tags: "SH-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.24 methanethiol ... methanethiol 1.10 curve: 4.24 curve_name: methanethiol ... methanethiol curve_x: 1.10 shortname: 4.24_1.10_methanethiol--methanethiol geometry: NCIA_HB300SPXx10:4.24_110 reference_value: -2.731 group: XH-S tags: "SH-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.24 methanethiol ... methanethiol 1.25 curve: 4.24 curve_name: methanethiol ... methanethiol curve_x: 1.25 shortname: 4.24_1.25_methanethiol--methanethiol geometry: NCIA_HB300SPXx10:4.24_125 reference_value: -1.917 group: XH-S tags: "SH-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.24 methanethiol ... methanethiol 1.50 curve: 4.24 curve_name: methanethiol ... methanethiol curve_x: 1.50 shortname: 4.24_1.50_methanethiol--methanethiol geometry: NCIA_HB300SPXx10:4.24_150 reference_value: -0.899 group: XH-S tags: "SH-S,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.24 methanethiol ... methanethiol 2.00 curve: 4.24 curve_name: methanethiol ... methanethiol curve_x: 2.00 shortname: 4.24_2.00_methanethiol--methanethiol geometry: NCIA_HB300SPXx10:4.24_200 reference_value: -0.213 group: XH-S tags: "SH-S,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.25 methanethiol ... tetrahydrothiophene 0.80 curve: 4.25 curve_name: methanethiol ... tetrahydrothiophene curve_x: 0.80 shortname: 4.25_0.80_methanethiol--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.25_080 reference_value: 0.380 group: XH-S tags: "SH-S,scaling0.80,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 4.25 methanethiol ... tetrahydrothiophene 0.85 curve: 4.25 curve_name: methanethiol ... tetrahydrothiophene curve_x: 0.85 shortname: 4.25_0.85_methanethiol--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.25_085 reference_value: -1.947 group: XH-S tags: "SH-S,scaling0.85,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 4.25 methanethiol ... tetrahydrothiophene 0.90 curve: 4.25 curve_name: methanethiol ... tetrahydrothiophene curve_x: 0.90 shortname: 4.25_0.90_methanethiol--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.25_090 reference_value: -3.283 group: XH-S tags: "SH-S,scaling0.90,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 4.25 methanethiol ... tetrahydrothiophene 0.95 curve: 4.25 curve_name: methanethiol ... tetrahydrothiophene curve_x: 0.95 shortname: 4.25_0.95_methanethiol--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.25_095 reference_value: -3.953 group: XH-S tags: "SH-S,scaling0.95,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 4.25 methanethiol ... tetrahydrothiophene 1.00 curve: 4.25 curve_name: methanethiol ... tetrahydrothiophene curve_x: 1.00 shortname: 4.25_1.00_methanethiol--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.25_100 reference_value: -4.189 group: XH-S tags: "SH-S,scaling1.00,equilibrium,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 4.25 methanethiol ... tetrahydrothiophene 1.05 curve: 4.25 curve_name: methanethiol ... tetrahydrothiophene curve_x: 1.05 shortname: 4.25_1.05_methanethiol--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.25_105 reference_value: -4.153 group: XH-S tags: "SH-S,scaling1.05,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 4.25 methanethiol ... tetrahydrothiophene 1.10 curve: 4.25 curve_name: methanethiol ... tetrahydrothiophene curve_x: 1.10 shortname: 4.25_1.10_methanethiol--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.25_110 reference_value: -3.954 group: XH-S tags: "SH-S,scaling1.10,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 4.25 methanethiol ... tetrahydrothiophene 1.25 curve: 4.25 curve_name: methanethiol ... tetrahydrothiophene curve_x: 1.25 shortname: 4.25_1.25_methanethiol--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.25_125 reference_value: -3.003 group: XH-S tags: "SH-S,scaling1.25,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 4.25 methanethiol ... tetrahydrothiophene 1.50 curve: 4.25 curve_name: methanethiol ... tetrahydrothiophene curve_x: 1.50 shortname: 4.25_1.50_methanethiol--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.25_150 reference_value: -1.629 group: XH-S tags: "SH-S,scaling1.50,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 4.25 methanethiol ... tetrahydrothiophene 2.00 curve: 4.25 curve_name: methanethiol ... tetrahydrothiophene curve_x: 2.00 shortname: 4.25_2.00_methanethiol--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.25_200 reference_value: -0.504 group: XH-S tags: "SH-S,scaling2.00,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 4.26 sulfane ... dimethylsulfide 0.80 curve: 4.26 curve_name: sulfane ... dimethylsulfide curve_x: 0.80 shortname: 4.26_0.80_sulfane--dimethylsulfide geometry: NCIA_HB300SPXx10:4.26_080 reference_value: 0.965 group: XH-S tags: "SH-S,scaling0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.26 sulfane ... dimethylsulfide 0.85 curve: 4.26 curve_name: sulfane ... dimethylsulfide curve_x: 0.85 shortname: 4.26_0.85_sulfane--dimethylsulfide geometry: NCIA_HB300SPXx10:4.26_085 reference_value: -1.355 group: XH-S tags: "SH-S,scaling0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.26 sulfane ... dimethylsulfide 0.90 curve: 4.26 curve_name: sulfane ... dimethylsulfide curve_x: 0.90 shortname: 4.26_0.90_sulfane--dimethylsulfide geometry: NCIA_HB300SPXx10:4.26_090 reference_value: -2.687 group: XH-S tags: "SH-S,scaling0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.26 sulfane ... dimethylsulfide 0.95 curve: 4.26 curve_name: sulfane ... dimethylsulfide curve_x: 0.95 shortname: 4.26_0.95_sulfane--dimethylsulfide geometry: NCIA_HB300SPXx10:4.26_095 reference_value: -3.363 group: XH-S tags: "SH-S,scaling0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.26 sulfane ... dimethylsulfide 1.00 curve: 4.26 curve_name: sulfane ... dimethylsulfide curve_x: 1.00 shortname: 4.26_1.00_sulfane--dimethylsulfide geometry: NCIA_HB300SPXx10:4.26_100 reference_value: -3.612 group: XH-S tags: "SH-S,scaling1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.26 sulfane ... dimethylsulfide 1.05 curve: 4.26 curve_name: sulfane ... dimethylsulfide curve_x: 1.05 shortname: 4.26_1.05_sulfane--dimethylsulfide geometry: NCIA_HB300SPXx10:4.26_105 reference_value: -3.595 group: XH-S tags: "SH-S,scaling1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.26 sulfane ... dimethylsulfide 1.10 curve: 4.26 curve_name: sulfane ... dimethylsulfide curve_x: 1.10 shortname: 4.26_1.10_sulfane--dimethylsulfide geometry: NCIA_HB300SPXx10:4.26_110 reference_value: -3.422 group: XH-S tags: "SH-S,scaling1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.26 sulfane ... dimethylsulfide 1.25 curve: 4.26 curve_name: sulfane ... dimethylsulfide curve_x: 1.25 shortname: 4.26_1.25_sulfane--dimethylsulfide geometry: NCIA_HB300SPXx10:4.26_125 reference_value: -2.566 group: XH-S tags: "SH-S,scaling1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.26 sulfane ... dimethylsulfide 1.50 curve: 4.26 curve_name: sulfane ... dimethylsulfide curve_x: 1.50 shortname: 4.26_1.50_sulfane--dimethylsulfide geometry: NCIA_HB300SPXx10:4.26_150 reference_value: -1.344 group: XH-S tags: "SH-S,scaling1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.26 sulfane ... dimethylsulfide 2.00 curve: 4.26 curve_name: sulfane ... dimethylsulfide curve_x: 2.00 shortname: 4.26_2.00_sulfane--dimethylsulfide geometry: NCIA_HB300SPXx10:4.26_200 reference_value: -0.388 group: XH-S tags: "SH-S,scaling2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27 sulfane ... sulfane 0.80 curve: 4.27 curve_name: sulfane ... sulfane curve_x: 0.80 shortname: 4.27_0.80_sulfane--sulfane geometry: NCIA_HB300SPXx10:4.27_080 reference_value: 1.467 group: XH-S tags: "SH-S,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27 sulfane ... sulfane 0.85 curve: 4.27 curve_name: sulfane ... sulfane curve_x: 0.85 shortname: 4.27_0.85_sulfane--sulfane geometry: NCIA_HB300SPXx10:4.27_085 reference_value: -0.070 group: XH-S tags: "SH-S,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27 sulfane ... sulfane 0.90 curve: 4.27 curve_name: sulfane ... sulfane curve_x: 0.90 shortname: 4.27_0.90_sulfane--sulfane geometry: NCIA_HB300SPXx10:4.27_090 reference_value: -0.948 group: XH-S tags: "SH-S,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27 sulfane ... sulfane 0.95 curve: 4.27 curve_name: sulfane ... sulfane curve_x: 0.95 shortname: 4.27_0.95_sulfane--sulfane geometry: NCIA_HB300SPXx10:4.27_095 reference_value: -1.398 group: XH-S tags: "SH-S,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27 sulfane ... sulfane 1.00 curve: 4.27 curve_name: sulfane ... sulfane curve_x: 1.00 shortname: 4.27_1.00_sulfane--sulfane geometry: NCIA_HB300SPXx10:4.27_100 reference_value: -1.580 group: XH-S tags: "SH-S,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27 sulfane ... sulfane 1.05 curve: 4.27 curve_name: sulfane ... sulfane curve_x: 1.05 shortname: 4.27_1.05_sulfane--sulfane geometry: NCIA_HB300SPXx10:4.27_105 reference_value: -1.600 group: XH-S tags: "SH-S,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27 sulfane ... sulfane 1.10 curve: 4.27 curve_name: sulfane ... sulfane curve_x: 1.10 shortname: 4.27_1.10_sulfane--sulfane geometry: NCIA_HB300SPXx10:4.27_110 reference_value: -1.526 group: XH-S tags: "SH-S,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27 sulfane ... sulfane 1.25 curve: 4.27 curve_name: sulfane ... sulfane curve_x: 1.25 shortname: 4.27_1.25_sulfane--sulfane geometry: NCIA_HB300SPXx10:4.27_125 reference_value: -1.120 group: XH-S tags: "SH-S,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27 sulfane ... sulfane 1.50 curve: 4.27 curve_name: sulfane ... sulfane curve_x: 1.50 shortname: 4.27_1.50_sulfane--sulfane geometry: NCIA_HB300SPXx10:4.27_150 reference_value: -0.563 group: XH-S tags: "SH-S,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.27 sulfane ... sulfane 2.00 curve: 4.27 curve_name: sulfane ... sulfane curve_x: 2.00 shortname: 4.27_2.00_sulfane--sulfane geometry: NCIA_HB300SPXx10:4.27_200 reference_value: -0.157 group: XH-S tags: "SH-S,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28 sulfane ... tetrahydrothiophene 0.80 curve: 4.28 curve_name: sulfane ... tetrahydrothiophene curve_x: 0.80 shortname: 4.28_0.80_sulfane--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.28_080 reference_value: 0.698 group: XH-S tags: "SH-S,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28 sulfane ... tetrahydrothiophene 0.85 curve: 4.28 curve_name: sulfane ... tetrahydrothiophene curve_x: 0.85 shortname: 4.28_0.85_sulfane--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.28_085 reference_value: -1.709 group: XH-S tags: "SH-S,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28 sulfane ... tetrahydrothiophene 0.90 curve: 4.28 curve_name: sulfane ... tetrahydrothiophene curve_x: 0.90 shortname: 4.28_0.90_sulfane--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.28_090 reference_value: -3.104 group: XH-S tags: "SH-S,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28 sulfane ... tetrahydrothiophene 0.95 curve: 4.28 curve_name: sulfane ... tetrahydrothiophene curve_x: 0.95 shortname: 4.28_0.95_sulfane--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.28_095 reference_value: -3.820 group: XH-S tags: "SH-S,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28 sulfane ... tetrahydrothiophene 1.00 curve: 4.28 curve_name: sulfane ... tetrahydrothiophene curve_x: 1.00 shortname: 4.28_1.00_sulfane--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.28_100 reference_value: -4.088 group: XH-S tags: "SH-S,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28 sulfane ... tetrahydrothiophene 1.05 curve: 4.28 curve_name: sulfane ... tetrahydrothiophene curve_x: 1.05 shortname: 4.28_1.05_sulfane--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.28_105 reference_value: -4.075 group: XH-S tags: "SH-S,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28 sulfane ... tetrahydrothiophene 1.10 curve: 4.28 curve_name: sulfane ... tetrahydrothiophene curve_x: 1.10 shortname: 4.28_1.10_sulfane--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.28_110 reference_value: -3.893 group: XH-S tags: "SH-S,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28 sulfane ... tetrahydrothiophene 1.25 curve: 4.28 curve_name: sulfane ... tetrahydrothiophene curve_x: 1.25 shortname: 4.28_1.25_sulfane--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.28_125 reference_value: -2.963 group: XH-S tags: "SH-S,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28 sulfane ... tetrahydrothiophene 1.50 curve: 4.28 curve_name: sulfane ... tetrahydrothiophene curve_x: 1.50 shortname: 4.28_1.50_sulfane--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.28_150 reference_value: -1.592 group: XH-S tags: "SH-S,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.28 sulfane ... tetrahydrothiophene 2.00 curve: 4.28 curve_name: sulfane ... tetrahydrothiophene curve_x: 2.00 shortname: 4.28_2.00_sulfane--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.28_200 reference_value: -0.470 group: XH-S tags: "SH-S,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29 hydrogenfluoride ... dimethyldisulfide 0.80 curve: 4.29 curve_name: hydrogenfluoride ... dimethyldisulfide curve_x: 0.80 shortname: 4.29_0.80_hydrogenfluoride--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.29_080 reference_value: 0.360 group: XH-S tags: "FH-S,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29 hydrogenfluoride ... dimethyldisulfide 0.85 curve: 4.29 curve_name: hydrogenfluoride ... dimethyldisulfide curve_x: 0.85 shortname: 4.29_0.85_hydrogenfluoride--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.29_085 reference_value: -3.023 group: XH-S tags: "FH-S,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29 hydrogenfluoride ... dimethyldisulfide 0.90 curve: 4.29 curve_name: hydrogenfluoride ... dimethyldisulfide curve_x: 0.90 shortname: 4.29_0.90_hydrogenfluoride--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.29_090 reference_value: -4.938 group: XH-S tags: "FH-S,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29 hydrogenfluoride ... dimethyldisulfide 0.95 curve: 4.29 curve_name: hydrogenfluoride ... dimethyldisulfide curve_x: 0.95 shortname: 4.29_0.95_hydrogenfluoride--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.29_095 reference_value: -5.892 group: XH-S tags: "FH-S,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29 hydrogenfluoride ... dimethyldisulfide 1.00 curve: 4.29 curve_name: hydrogenfluoride ... dimethyldisulfide curve_x: 1.00 shortname: 4.29_1.00_hydrogenfluoride--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.29_100 reference_value: -6.231 group: XH-S tags: "FH-S,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29 hydrogenfluoride ... dimethyldisulfide 1.05 curve: 4.29 curve_name: hydrogenfluoride ... dimethyldisulfide curve_x: 1.05 shortname: 4.29_1.05_hydrogenfluoride--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.29_105 reference_value: -6.186 group: XH-S tags: "FH-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29 hydrogenfluoride ... dimethyldisulfide 1.10 curve: 4.29 curve_name: hydrogenfluoride ... dimethyldisulfide curve_x: 1.10 shortname: 4.29_1.10_hydrogenfluoride--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.29_110 reference_value: -5.911 group: XH-S tags: "FH-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29 hydrogenfluoride ... dimethyldisulfide 1.25 curve: 4.29 curve_name: hydrogenfluoride ... dimethyldisulfide curve_x: 1.25 shortname: 4.29_1.25_hydrogenfluoride--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.29_125 reference_value: -4.585 group: XH-S tags: "FH-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29 hydrogenfluoride ... dimethyldisulfide 1.50 curve: 4.29 curve_name: hydrogenfluoride ... dimethyldisulfide curve_x: 1.50 shortname: 4.29_1.50_hydrogenfluoride--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.29_150 reference_value: -2.628 group: XH-S tags: "FH-S,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.29 hydrogenfluoride ... dimethyldisulfide 2.00 curve: 4.29 curve_name: hydrogenfluoride ... dimethyldisulfide curve_x: 2.00 shortname: 4.29_2.00_hydrogenfluoride--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.29_200 reference_value: -0.946 group: XH-S tags: "FH-S,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30 hydrogenfluoride ... dimethylsulfide 0.80 curve: 4.30 curve_name: hydrogenfluoride ... dimethylsulfide curve_x: 0.80 shortname: 4.30_0.80_hydrogenfluoride--dimethylsulfide geometry: NCIA_HB300SPXx10:4.30_080 reference_value: -0.968 group: XH-S tags: "FH-S,scaling0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30 hydrogenfluoride ... dimethylsulfide 0.85 curve: 4.30 curve_name: hydrogenfluoride ... dimethylsulfide curve_x: 0.85 shortname: 4.30_0.85_hydrogenfluoride--dimethylsulfide geometry: NCIA_HB300SPXx10:4.30_085 reference_value: -4.850 group: XH-S tags: "FH-S,scaling0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30 hydrogenfluoride ... dimethylsulfide 0.90 curve: 4.30 curve_name: hydrogenfluoride ... dimethylsulfide curve_x: 0.90 shortname: 4.30_0.90_hydrogenfluoride--dimethylsulfide geometry: NCIA_HB300SPXx10:4.30_090 reference_value: -7.041 group: XH-S tags: "FH-S,scaling0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30 hydrogenfluoride ... dimethylsulfide 0.95 curve: 4.30 curve_name: hydrogenfluoride ... dimethylsulfide curve_x: 0.95 shortname: 4.30_0.95_hydrogenfluoride--dimethylsulfide geometry: NCIA_HB300SPXx10:4.30_095 reference_value: -8.117 group: XH-S tags: "FH-S,scaling0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30 hydrogenfluoride ... dimethylsulfide 1.00 curve: 4.30 curve_name: hydrogenfluoride ... dimethylsulfide curve_x: 1.00 shortname: 4.30_1.00_hydrogenfluoride--dimethylsulfide geometry: NCIA_HB300SPXx10:4.30_100 reference_value: -8.470 group: XH-S tags: "FH-S,scaling1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30 hydrogenfluoride ... dimethylsulfide 1.05 curve: 4.30 curve_name: hydrogenfluoride ... dimethylsulfide curve_x: 1.05 shortname: 4.30_1.05_hydrogenfluoride--dimethylsulfide geometry: NCIA_HB300SPXx10:4.30_105 reference_value: -8.366 group: XH-S tags: "FH-S,scaling1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30 hydrogenfluoride ... dimethylsulfide 1.10 curve: 4.30 curve_name: hydrogenfluoride ... dimethylsulfide curve_x: 1.10 shortname: 4.30_1.10_hydrogenfluoride--dimethylsulfide geometry: NCIA_HB300SPXx10:4.30_110 reference_value: -7.987 group: XH-S tags: "FH-S,scaling1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30 hydrogenfluoride ... dimethylsulfide 1.25 curve: 4.30 curve_name: hydrogenfluoride ... dimethylsulfide curve_x: 1.25 shortname: 4.30_1.25_hydrogenfluoride--dimethylsulfide geometry: NCIA_HB300SPXx10:4.30_125 reference_value: -6.223 group: XH-S tags: "FH-S,scaling1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30 hydrogenfluoride ... dimethylsulfide 1.50 curve: 4.30 curve_name: hydrogenfluoride ... dimethylsulfide curve_x: 1.50 shortname: 4.30_1.50_hydrogenfluoride--dimethylsulfide geometry: NCIA_HB300SPXx10:4.30_150 reference_value: -3.569 group: XH-S tags: "FH-S,scaling1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.30 hydrogenfluoride ... dimethylsulfide 2.00 curve: 4.30 curve_name: hydrogenfluoride ... dimethylsulfide curve_x: 2.00 shortname: 4.30_2.00_hydrogenfluoride--dimethylsulfide geometry: NCIA_HB300SPXx10:4.30_200 reference_value: -1.196 group: XH-S tags: "FH-S,scaling2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31 hydrogenfluoride ... methanethiol 0.80 curve: 4.31 curve_name: hydrogenfluoride ... methanethiol curve_x: 0.80 shortname: 4.31_0.80_hydrogenfluoride--methanethiol geometry: NCIA_HB300SPXx10:4.31_080 reference_value: -0.217 group: XH-S tags: "FH-S,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31 hydrogenfluoride ... methanethiol 0.85 curve: 4.31 curve_name: hydrogenfluoride ... methanethiol curve_x: 0.85 shortname: 4.31_0.85_hydrogenfluoride--methanethiol geometry: NCIA_HB300SPXx10:4.31_085 reference_value: -3.708 group: XH-S tags: "FH-S,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31 hydrogenfluoride ... methanethiol 0.90 curve: 4.31 curve_name: hydrogenfluoride ... methanethiol curve_x: 0.90 shortname: 4.31_0.90_hydrogenfluoride--methanethiol geometry: NCIA_HB300SPXx10:4.31_090 reference_value: -5.674 group: XH-S tags: "FH-S,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31 hydrogenfluoride ... methanethiol 0.95 curve: 4.31 curve_name: hydrogenfluoride ... methanethiol curve_x: 0.95 shortname: 4.31_0.95_hydrogenfluoride--methanethiol geometry: NCIA_HB300SPXx10:4.31_095 reference_value: -6.640 group: XH-S tags: "FH-S,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31 hydrogenfluoride ... methanethiol 1.00 curve: 4.31 curve_name: hydrogenfluoride ... methanethiol curve_x: 1.00 shortname: 4.31_1.00_hydrogenfluoride--methanethiol geometry: NCIA_HB300SPXx10:4.31_100 reference_value: -6.963 group: XH-S tags: "FH-S,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31 hydrogenfluoride ... methanethiol 1.05 curve: 4.31 curve_name: hydrogenfluoride ... methanethiol curve_x: 1.05 shortname: 4.31_1.05_hydrogenfluoride--methanethiol geometry: NCIA_HB300SPXx10:4.31_105 reference_value: -6.885 group: XH-S tags: "FH-S,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31 hydrogenfluoride ... methanethiol 1.10 curve: 4.31 curve_name: hydrogenfluoride ... methanethiol curve_x: 1.10 shortname: 4.31_1.10_hydrogenfluoride--methanethiol geometry: NCIA_HB300SPXx10:4.31_110 reference_value: -6.566 group: XH-S tags: "FH-S,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31 hydrogenfluoride ... methanethiol 1.25 curve: 4.31 curve_name: hydrogenfluoride ... methanethiol curve_x: 1.25 shortname: 4.31_1.25_hydrogenfluoride--methanethiol geometry: NCIA_HB300SPXx10:4.31_125 reference_value: -5.081 group: XH-S tags: "FH-S,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31 hydrogenfluoride ... methanethiol 1.50 curve: 4.31 curve_name: hydrogenfluoride ... methanethiol curve_x: 1.50 shortname: 4.31_1.50_hydrogenfluoride--methanethiol geometry: NCIA_HB300SPXx10:4.31_150 reference_value: -2.883 group: XH-S tags: "FH-S,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.31 hydrogenfluoride ... methanethiol 2.00 curve: 4.31 curve_name: hydrogenfluoride ... methanethiol curve_x: 2.00 shortname: 4.31_2.00_hydrogenfluoride--methanethiol geometry: NCIA_HB300SPXx10:4.31_200 reference_value: -0.964 group: XH-S tags: "FH-S,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32 hydrogenfluoride ... P4S3 0.80 curve: 4.32 curve_name: hydrogenfluoride ... P4S3 curve_x: 0.80 shortname: 4.32_0.80_hydrogenfluoride--P4S3 geometry: NCIA_HB300SPXx10:4.32_080 reference_value: 1.707 group: XH-S tags: "FH-S,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32 hydrogenfluoride ... P4S3 0.85 curve: 4.32 curve_name: hydrogenfluoride ... P4S3 curve_x: 0.85 shortname: 4.32_0.85_hydrogenfluoride--P4S3 geometry: NCIA_HB300SPXx10:4.32_085 reference_value: -1.077 group: XH-S tags: "FH-S,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32 hydrogenfluoride ... P4S3 0.90 curve: 4.32 curve_name: hydrogenfluoride ... P4S3 curve_x: 0.90 shortname: 4.32_0.90_hydrogenfluoride--P4S3 geometry: NCIA_HB300SPXx10:4.32_090 reference_value: -2.666 group: XH-S tags: "FH-S,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32 hydrogenfluoride ... P4S3 0.95 curve: 4.32 curve_name: hydrogenfluoride ... P4S3 curve_x: 0.95 shortname: 4.32_0.95_hydrogenfluoride--P4S3 geometry: NCIA_HB300SPXx10:4.32_095 reference_value: -3.484 group: XH-S tags: "FH-S,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32 hydrogenfluoride ... P4S3 1.00 curve: 4.32 curve_name: hydrogenfluoride ... P4S3 curve_x: 1.00 shortname: 4.32_1.00_hydrogenfluoride--P4S3 geometry: NCIA_HB300SPXx10:4.32_100 reference_value: -3.811 group: XH-S tags: "FH-S,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32 hydrogenfluoride ... P4S3 1.05 curve: 4.32 curve_name: hydrogenfluoride ... P4S3 curve_x: 1.05 shortname: 4.32_1.05_hydrogenfluoride--P4S3 geometry: NCIA_HB300SPXx10:4.32_105 reference_value: -3.837 group: XH-S tags: "FH-S,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32 hydrogenfluoride ... P4S3 1.10 curve: 4.32 curve_name: hydrogenfluoride ... P4S3 curve_x: 1.10 shortname: 4.32_1.10_hydrogenfluoride--P4S3 geometry: NCIA_HB300SPXx10:4.32_110 reference_value: -3.685 group: XH-S tags: "FH-S,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32 hydrogenfluoride ... P4S3 1.25 curve: 4.32 curve_name: hydrogenfluoride ... P4S3 curve_x: 1.25 shortname: 4.32_1.25_hydrogenfluoride--P4S3 geometry: NCIA_HB300SPXx10:4.32_125 reference_value: -2.842 group: XH-S tags: "FH-S,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32 hydrogenfluoride ... P4S3 1.50 curve: 4.32 curve_name: hydrogenfluoride ... P4S3 curve_x: 1.50 shortname: 4.32_1.50_hydrogenfluoride--P4S3 geometry: NCIA_HB300SPXx10:4.32_150 reference_value: -1.584 group: XH-S tags: "FH-S,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.32 hydrogenfluoride ... P4S3 2.00 curve: 4.32 curve_name: hydrogenfluoride ... P4S3 curve_x: 2.00 shortname: 4.32_2.00_hydrogenfluoride--P4S3 geometry: NCIA_HB300SPXx10:4.32_200 reference_value: -0.517 group: XH-S tags: "FH-S,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33 hydrogenfluoride ... sulfane 0.80 curve: 4.33 curve_name: hydrogenfluoride ... sulfane curve_x: 0.80 shortname: 4.33_0.80_hydrogenfluoride--sulfane geometry: NCIA_HB300SPXx10:4.33_080 reference_value: 0.547 group: XH-S tags: "FH-S,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33 hydrogenfluoride ... sulfane 0.85 curve: 4.33 curve_name: hydrogenfluoride ... sulfane curve_x: 0.85 shortname: 4.33_0.85_hydrogenfluoride--sulfane geometry: NCIA_HB300SPXx10:4.33_085 reference_value: -2.462 group: XH-S tags: "FH-S,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33 hydrogenfluoride ... sulfane 0.90 curve: 4.33 curve_name: hydrogenfluoride ... sulfane curve_x: 0.90 shortname: 4.33_0.90_hydrogenfluoride--sulfane geometry: NCIA_HB300SPXx10:4.33_090 reference_value: -4.147 group: XH-S tags: "FH-S,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33 hydrogenfluoride ... sulfane 0.95 curve: 4.33 curve_name: hydrogenfluoride ... sulfane curve_x: 0.95 shortname: 4.33_0.95_hydrogenfluoride--sulfane geometry: NCIA_HB300SPXx10:4.33_095 reference_value: -4.974 group: XH-S tags: "FH-S,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33 hydrogenfluoride ... sulfane 1.00 curve: 4.33 curve_name: hydrogenfluoride ... sulfane curve_x: 1.00 shortname: 4.33_1.00_hydrogenfluoride--sulfane geometry: NCIA_HB300SPXx10:4.33_100 reference_value: -5.257 group: XH-S tags: "FH-S,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33 hydrogenfluoride ... sulfane 1.05 curve: 4.33 curve_name: hydrogenfluoride ... sulfane curve_x: 1.05 shortname: 4.33_1.05_hydrogenfluoride--sulfane geometry: NCIA_HB300SPXx10:4.33_105 reference_value: -5.203 group: XH-S tags: "FH-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33 hydrogenfluoride ... sulfane 1.10 curve: 4.33 curve_name: hydrogenfluoride ... sulfane curve_x: 1.10 shortname: 4.33_1.10_hydrogenfluoride--sulfane geometry: NCIA_HB300SPXx10:4.33_110 reference_value: -4.953 group: XH-S tags: "FH-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33 hydrogenfluoride ... sulfane 1.25 curve: 4.33 curve_name: hydrogenfluoride ... sulfane curve_x: 1.25 shortname: 4.33_1.25_hydrogenfluoride--sulfane geometry: NCIA_HB300SPXx10:4.33_125 reference_value: -3.785 group: XH-S tags: "FH-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33 hydrogenfluoride ... sulfane 1.50 curve: 4.33 curve_name: hydrogenfluoride ... sulfane curve_x: 1.50 shortname: 4.33_1.50_hydrogenfluoride--sulfane geometry: NCIA_HB300SPXx10:4.33_150 reference_value: -2.103 group: XH-S tags: "FH-S,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.33 hydrogenfluoride ... sulfane 2.00 curve: 4.33 curve_name: hydrogenfluoride ... sulfane curve_x: 2.00 shortname: 4.33_2.00_hydrogenfluoride--sulfane geometry: NCIA_HB300SPXx10:4.33_200 reference_value: -0.693 group: XH-S tags: "FH-S,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34 hydrogenfluoride ... tetrahydrothiophene 0.80 curve: 4.34 curve_name: hydrogenfluoride ... tetrahydrothiophene curve_x: 0.80 shortname: 4.34_0.80_hydrogenfluoride--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.34_080 reference_value: -1.356 group: XH-S tags: "FH-S,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34 hydrogenfluoride ... tetrahydrothiophene 0.85 curve: 4.34 curve_name: hydrogenfluoride ... tetrahydrothiophene curve_x: 0.85 shortname: 4.34_0.85_hydrogenfluoride--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.34_085 reference_value: -5.407 group: XH-S tags: "FH-S,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34 hydrogenfluoride ... tetrahydrothiophene 0.90 curve: 4.34 curve_name: hydrogenfluoride ... tetrahydrothiophene curve_x: 0.90 shortname: 4.34_0.90_hydrogenfluoride--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.34_090 reference_value: -7.698 group: XH-S tags: "FH-S,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34 hydrogenfluoride ... tetrahydrothiophene 0.95 curve: 4.34 curve_name: hydrogenfluoride ... tetrahydrothiophene curve_x: 0.95 shortname: 4.34_0.95_hydrogenfluoride--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.34_095 reference_value: -8.826 group: XH-S tags: "FH-S,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34 hydrogenfluoride ... tetrahydrothiophene 1.00 curve: 4.34 curve_name: hydrogenfluoride ... tetrahydrothiophene curve_x: 1.00 shortname: 4.34_1.00_hydrogenfluoride--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.34_100 reference_value: -9.194 group: XH-S tags: "FH-S,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34 hydrogenfluoride ... tetrahydrothiophene 1.05 curve: 4.34 curve_name: hydrogenfluoride ... tetrahydrothiophene curve_x: 1.05 shortname: 4.34_1.05_hydrogenfluoride--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.34_105 reference_value: -9.082 group: XH-S tags: "FH-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34 hydrogenfluoride ... tetrahydrothiophene 1.10 curve: 4.34 curve_name: hydrogenfluoride ... tetrahydrothiophene curve_x: 1.10 shortname: 4.34_1.10_hydrogenfluoride--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.34_110 reference_value: -8.677 group: XH-S tags: "FH-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34 hydrogenfluoride ... tetrahydrothiophene 1.25 curve: 4.34 curve_name: hydrogenfluoride ... tetrahydrothiophene curve_x: 1.25 shortname: 4.34_1.25_hydrogenfluoride--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.34_125 reference_value: -6.784 group: XH-S tags: "FH-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34 hydrogenfluoride ... tetrahydrothiophene 1.50 curve: 4.34 curve_name: hydrogenfluoride ... tetrahydrothiophene curve_x: 1.50 shortname: 4.34_1.50_hydrogenfluoride--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.34_150 reference_value: -3.909 group: XH-S tags: "FH-S,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.34 hydrogenfluoride ... tetrahydrothiophene 2.00 curve: 4.34 curve_name: hydrogenfluoride ... tetrahydrothiophene curve_x: 2.00 shortname: 4.34_2.00_hydrogenfluoride--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.34_200 reference_value: -1.295 group: XH-S tags: "FH-S,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35 hydrogenfluoride ... thioacetone 0.80 curve: 4.35 curve_name: hydrogenfluoride ... thioacetone curve_x: 0.80 shortname: 4.35_0.80_hydrogenfluoride--thioacetone geometry: NCIA_HB300SPXx10:4.35_080 reference_value: -1.103 group: XH-S tags: "FH-S,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35 hydrogenfluoride ... thioacetone 0.85 curve: 4.35 curve_name: hydrogenfluoride ... thioacetone curve_x: 0.85 shortname: 4.35_0.85_hydrogenfluoride--thioacetone geometry: NCIA_HB300SPXx10:4.35_085 reference_value: -4.880 group: XH-S tags: "FH-S,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35 hydrogenfluoride ... thioacetone 0.90 curve: 4.35 curve_name: hydrogenfluoride ... thioacetone curve_x: 0.90 shortname: 4.35_0.90_hydrogenfluoride--thioacetone geometry: NCIA_HB300SPXx10:4.35_090 reference_value: -7.023 group: XH-S tags: "FH-S,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35 hydrogenfluoride ... thioacetone 0.95 curve: 4.35 curve_name: hydrogenfluoride ... thioacetone curve_x: 0.95 shortname: 4.35_0.95_hydrogenfluoride--thioacetone geometry: NCIA_HB300SPXx10:4.35_095 reference_value: -8.087 group: XH-S tags: "FH-S,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35 hydrogenfluoride ... thioacetone 1.00 curve: 4.35 curve_name: hydrogenfluoride ... thioacetone curve_x: 1.00 shortname: 4.35_1.00_hydrogenfluoride--thioacetone geometry: NCIA_HB300SPXx10:4.35_100 reference_value: -8.449 group: XH-S tags: "FH-S,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35 hydrogenfluoride ... thioacetone 1.05 curve: 4.35 curve_name: hydrogenfluoride ... thioacetone curve_x: 1.05 shortname: 4.35_1.05_hydrogenfluoride--thioacetone geometry: NCIA_HB300SPXx10:4.35_105 reference_value: -8.364 group: XH-S tags: "FH-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35 hydrogenfluoride ... thioacetone 1.10 curve: 4.35 curve_name: hydrogenfluoride ... thioacetone curve_x: 1.10 shortname: 4.35_1.10_hydrogenfluoride--thioacetone geometry: NCIA_HB300SPXx10:4.35_110 reference_value: -8.006 group: XH-S tags: "FH-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35 hydrogenfluoride ... thioacetone 1.25 curve: 4.35 curve_name: hydrogenfluoride ... thioacetone curve_x: 1.25 shortname: 4.35_1.25_hydrogenfluoride--thioacetone geometry: NCIA_HB300SPXx10:4.35_125 reference_value: -6.292 group: XH-S tags: "FH-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35 hydrogenfluoride ... thioacetone 1.50 curve: 4.35 curve_name: hydrogenfluoride ... thioacetone curve_x: 1.50 shortname: 4.35_1.50_hydrogenfluoride--thioacetone geometry: NCIA_HB300SPXx10:4.35_150 reference_value: -3.646 group: XH-S tags: "FH-S,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.35 hydrogenfluoride ... thioacetone 2.00 curve: 4.35 curve_name: hydrogenfluoride ... thioacetone curve_x: 2.00 shortname: 4.35_2.00_hydrogenfluoride--thioacetone geometry: NCIA_HB300SPXx10:4.35_200 reference_value: -1.217 group: XH-S tags: "FH-S,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.36 hydrogenchloride ... dimethyldisulfide 0.80 curve: 4.36 curve_name: hydrogenchloride ... dimethyldisulfide curve_x: 0.80 shortname: 4.36_0.80_hydrogenchloride--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.36_080 reference_value: 0.646 group: XH-S tags: "ClH-S,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.36 hydrogenchloride ... dimethyldisulfide 0.85 curve: 4.36 curve_name: hydrogenchloride ... dimethyldisulfide curve_x: 0.85 shortname: 4.36_0.85_hydrogenchloride--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.36_085 reference_value: -2.050 group: XH-S tags: "ClH-S,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.36 hydrogenchloride ... dimethyldisulfide 0.90 curve: 4.36 curve_name: hydrogenchloride ... dimethyldisulfide curve_x: 0.90 shortname: 4.36_0.90_hydrogenchloride--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.36_090 reference_value: -3.619 group: XH-S tags: "ClH-S,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.36 hydrogenchloride ... dimethyldisulfide 0.95 curve: 4.36 curve_name: hydrogenchloride ... dimethyldisulfide curve_x: 0.95 shortname: 4.36_0.95_hydrogenchloride--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.36_095 reference_value: -4.438 group: XH-S tags: "ClH-S,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.36 hydrogenchloride ... dimethyldisulfide 1.00 curve: 4.36 curve_name: hydrogenchloride ... dimethyldisulfide curve_x: 1.00 shortname: 4.36_1.00_hydrogenchloride--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.36_100 reference_value: -4.761 group: XH-S tags: "ClH-S,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.36 hydrogenchloride ... dimethyldisulfide 1.05 curve: 4.36 curve_name: hydrogenchloride ... dimethyldisulfide curve_x: 1.05 shortname: 4.36_1.05_hydrogenchloride--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.36_105 reference_value: -4.767 group: XH-S tags: "ClH-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.36 hydrogenchloride ... dimethyldisulfide 1.10 curve: 4.36 curve_name: hydrogenchloride ... dimethyldisulfide curve_x: 1.10 shortname: 4.36_1.10_hydrogenchloride--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.36_110 reference_value: -4.580 group: XH-S tags: "ClH-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.36 hydrogenchloride ... dimethyldisulfide 1.25 curve: 4.36 curve_name: hydrogenchloride ... dimethyldisulfide curve_x: 1.25 shortname: 4.36_1.25_hydrogenchloride--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.36_125 reference_value: -3.569 group: XH-S tags: "ClH-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.36 hydrogenchloride ... dimethyldisulfide 1.50 curve: 4.36 curve_name: hydrogenchloride ... dimethyldisulfide curve_x: 1.50 shortname: 4.36_1.50_hydrogenchloride--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.36_150 reference_value: -2.016 group: XH-S tags: "ClH-S,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.36 hydrogenchloride ... dimethyldisulfide 2.00 curve: 4.36 curve_name: hydrogenchloride ... dimethyldisulfide curve_x: 2.00 shortname: 4.36_2.00_hydrogenchloride--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.36_200 reference_value: -0.684 group: XH-S tags: "ClH-S,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.37 hydrogenchloride ... dimethylsulfide 0.80 curve: 4.37 curve_name: hydrogenchloride ... dimethylsulfide curve_x: 0.80 shortname: 4.37_0.80_hydrogenchloride--dimethylsulfide geometry: NCIA_HB300SPXx10:4.37_080 reference_value: -0.578 group: XH-S tags: "ClH-S,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.37 hydrogenchloride ... dimethylsulfide 0.85 curve: 4.37 curve_name: hydrogenchloride ... dimethylsulfide curve_x: 0.85 shortname: 4.37_0.85_hydrogenchloride--dimethylsulfide geometry: NCIA_HB300SPXx10:4.37_085 reference_value: -3.822 group: XH-S tags: "ClH-S,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.37 hydrogenchloride ... dimethylsulfide 0.90 curve: 4.37 curve_name: hydrogenchloride ... dimethylsulfide curve_x: 0.90 shortname: 4.37_0.90_hydrogenchloride--dimethylsulfide geometry: NCIA_HB300SPXx10:4.37_090 reference_value: -5.695 group: XH-S tags: "ClH-S,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.37 hydrogenchloride ... dimethylsulfide 0.95 curve: 4.37 curve_name: hydrogenchloride ... dimethylsulfide curve_x: 0.95 shortname: 4.37_0.95_hydrogenchloride--dimethylsulfide geometry: NCIA_HB300SPXx10:4.37_095 reference_value: -6.649 group: XH-S tags: "ClH-S,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.37 hydrogenchloride ... dimethylsulfide 1.00 curve: 4.37 curve_name: hydrogenchloride ... dimethylsulfide curve_x: 1.00 shortname: 4.37_1.00_hydrogenchloride--dimethylsulfide geometry: NCIA_HB300SPXx10:4.37_100 reference_value: -6.997 group: XH-S tags: "ClH-S,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.37 hydrogenchloride ... dimethylsulfide 1.05 curve: 4.37 curve_name: hydrogenchloride ... dimethylsulfide curve_x: 1.05 shortname: 4.37_1.05_hydrogenchloride--dimethylsulfide geometry: NCIA_HB300SPXx10:4.37_105 reference_value: -6.954 group: XH-S tags: "ClH-S,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.37 hydrogenchloride ... dimethylsulfide 1.10 curve: 4.37 curve_name: hydrogenchloride ... dimethylsulfide curve_x: 1.10 shortname: 4.37_1.10_hydrogenchloride--dimethylsulfide geometry: NCIA_HB300SPXx10:4.37_110 reference_value: -6.669 group: XH-S tags: "ClH-S,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.37 hydrogenchloride ... dimethylsulfide 1.25 curve: 4.37 curve_name: hydrogenchloride ... dimethylsulfide curve_x: 1.25 shortname: 4.37_1.25_hydrogenchloride--dimethylsulfide geometry: NCIA_HB300SPXx10:4.37_125 reference_value: -5.226 group: XH-S tags: "ClH-S,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.37 hydrogenchloride ... dimethylsulfide 1.50 curve: 4.37 curve_name: hydrogenchloride ... dimethylsulfide curve_x: 1.50 shortname: 4.37_1.50_hydrogenchloride--dimethylsulfide geometry: NCIA_HB300SPXx10:4.37_150 reference_value: -2.970 group: XH-S tags: "ClH-S,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.37 hydrogenchloride ... dimethylsulfide 2.00 curve: 4.37 curve_name: hydrogenchloride ... dimethylsulfide curve_x: 2.00 shortname: 4.37_2.00_hydrogenchloride--dimethylsulfide geometry: NCIA_HB300SPXx10:4.37_200 reference_value: -0.938 group: XH-S tags: "ClH-S,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.38 hydrogenchloride ... methanethiol 0.80 curve: 4.38 curve_name: hydrogenchloride ... methanethiol curve_x: 0.80 shortname: 4.38_0.80_hydrogenchloride--methanethiol geometry: NCIA_HB300SPXx10:4.38_080 reference_value: 0.425 group: XH-S tags: "ClH-S,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.38 hydrogenchloride ... methanethiol 0.85 curve: 4.38 curve_name: hydrogenchloride ... methanethiol curve_x: 0.85 shortname: 4.38_0.85_hydrogenchloride--methanethiol geometry: NCIA_HB300SPXx10:4.38_085 reference_value: -2.355 group: XH-S tags: "ClH-S,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.38 hydrogenchloride ... methanethiol 0.90 curve: 4.38 curve_name: hydrogenchloride ... methanethiol curve_x: 0.90 shortname: 4.38_0.90_hydrogenchloride--methanethiol geometry: NCIA_HB300SPXx10:4.38_090 reference_value: -3.970 group: XH-S tags: "ClH-S,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.38 hydrogenchloride ... methanethiol 0.95 curve: 4.38 curve_name: hydrogenchloride ... methanethiol curve_x: 0.95 shortname: 4.38_0.95_hydrogenchloride--methanethiol geometry: NCIA_HB300SPXx10:4.38_095 reference_value: -4.806 group: XH-S tags: "ClH-S,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.38 hydrogenchloride ... methanethiol 1.00 curve: 4.38 curve_name: hydrogenchloride ... methanethiol curve_x: 1.00 shortname: 4.38_1.00_hydrogenchloride--methanethiol geometry: NCIA_HB300SPXx10:4.38_100 reference_value: -5.130 group: XH-S tags: "ClH-S,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.38 hydrogenchloride ... methanethiol 1.05 curve: 4.38 curve_name: hydrogenchloride ... methanethiol curve_x: 1.05 shortname: 4.38_1.05_hydrogenchloride--methanethiol geometry: NCIA_HB300SPXx10:4.38_105 reference_value: -5.126 group: XH-S tags: "ClH-S,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.38 hydrogenchloride ... methanethiol 1.10 curve: 4.38 curve_name: hydrogenchloride ... methanethiol curve_x: 1.10 shortname: 4.38_1.10_hydrogenchloride--methanethiol geometry: NCIA_HB300SPXx10:4.38_110 reference_value: -4.921 group: XH-S tags: "ClH-S,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.38 hydrogenchloride ... methanethiol 1.25 curve: 4.38 curve_name: hydrogenchloride ... methanethiol curve_x: 1.25 shortname: 4.38_1.25_hydrogenchloride--methanethiol geometry: NCIA_HB300SPXx10:4.38_125 reference_value: -3.828 group: XH-S tags: "ClH-S,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.38 hydrogenchloride ... methanethiol 1.50 curve: 4.38 curve_name: hydrogenchloride ... methanethiol curve_x: 1.50 shortname: 4.38_1.50_hydrogenchloride--methanethiol geometry: NCIA_HB300SPXx10:4.38_150 reference_value: -2.141 group: XH-S tags: "ClH-S,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.38 hydrogenchloride ... methanethiol 2.00 curve: 4.38 curve_name: hydrogenchloride ... methanethiol curve_x: 2.00 shortname: 4.38_2.00_hydrogenchloride--methanethiol geometry: NCIA_HB300SPXx10:4.38_200 reference_value: -0.673 group: XH-S tags: "ClH-S,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.39 hydrogenchloride ... P4S3 0.80 curve: 4.39 curve_name: hydrogenchloride ... P4S3 curve_x: 0.80 shortname: 4.39_0.80_hydrogenchloride--P4S3 geometry: NCIA_HB300SPXx10:4.39_080 reference_value: 0.948 group: XH-S tags: "ClH-S,scaling0.80,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.39 hydrogenchloride ... P4S3 0.85 curve: 4.39 curve_name: hydrogenchloride ... P4S3 curve_x: 0.85 shortname: 4.39_0.85_hydrogenchloride--P4S3 geometry: NCIA_HB300SPXx10:4.39_085 reference_value: -1.237 group: XH-S tags: "ClH-S,scaling0.85,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.39 hydrogenchloride ... P4S3 0.90 curve: 4.39 curve_name: hydrogenchloride ... P4S3 curve_x: 0.90 shortname: 4.39_0.90_hydrogenchloride--P4S3 geometry: NCIA_HB300SPXx10:4.39_090 reference_value: -2.516 group: XH-S tags: "ClH-S,scaling0.90,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.39 hydrogenchloride ... P4S3 0.95 curve: 4.39 curve_name: hydrogenchloride ... P4S3 curve_x: 0.95 shortname: 4.39_0.95_hydrogenchloride--P4S3 geometry: NCIA_HB300SPXx10:4.39_095 reference_value: -3.190 group: XH-S tags: "ClH-S,scaling0.95,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.39 hydrogenchloride ... P4S3 1.00 curve: 4.39 curve_name: hydrogenchloride ... P4S3 curve_x: 1.00 shortname: 4.39_1.00_hydrogenchloride--P4S3 geometry: NCIA_HB300SPXx10:4.39_100 reference_value: -3.466 group: XH-S tags: "ClH-S,scaling1.00,equilibrium,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.39 hydrogenchloride ... P4S3 1.05 curve: 4.39 curve_name: hydrogenchloride ... P4S3 curve_x: 1.05 shortname: 4.39_1.05_hydrogenchloride--P4S3 geometry: NCIA_HB300SPXx10:4.39_105 reference_value: -3.491 group: XH-S tags: "ClH-S,scaling1.05,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.39 hydrogenchloride ... P4S3 1.10 curve: 4.39 curve_name: hydrogenchloride ... P4S3 curve_x: 1.10 shortname: 4.39_1.10_hydrogenchloride--P4S3 geometry: NCIA_HB300SPXx10:4.39_110 reference_value: -3.364 group: XH-S tags: "ClH-S,scaling1.10,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.39 hydrogenchloride ... P4S3 1.25 curve: 4.39 curve_name: hydrogenchloride ... P4S3 curve_x: 1.25 shortname: 4.39_1.25_hydrogenchloride--P4S3 geometry: NCIA_HB300SPXx10:4.39_125 reference_value: -2.628 group: XH-S tags: "ClH-S,scaling1.25,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.39 hydrogenchloride ... P4S3 1.50 curve: 4.39 curve_name: hydrogenchloride ... P4S3 curve_x: 1.50 shortname: 4.39_1.50_hydrogenchloride--P4S3 geometry: NCIA_HB300SPXx10:4.39_150 reference_value: -1.476 group: XH-S tags: "ClH-S,scaling1.50,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.39 hydrogenchloride ... P4S3 2.00 curve: 4.39 curve_name: hydrogenchloride ... P4S3 curve_x: 2.00 shortname: 4.39_2.00_hydrogenchloride--P4S3 geometry: NCIA_HB300SPXx10:4.39_200 reference_value: -0.454 group: XH-S tags: "ClH-S,scaling2.00,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.40 hydrogenchloride ... sulfane 0.80 curve: 4.40 curve_name: hydrogenchloride ... sulfane curve_x: 0.80 shortname: 4.40_0.80_hydrogenchloride--sulfane geometry: NCIA_HB300SPXx10:4.40_080 reference_value: 1.147 group: XH-S tags: "ClH-S,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.40 hydrogenchloride ... sulfane 0.85 curve: 4.40 curve_name: hydrogenchloride ... sulfane curve_x: 0.85 shortname: 4.40_0.85_hydrogenchloride--sulfane geometry: NCIA_HB300SPXx10:4.40_085 reference_value: -1.140 group: XH-S tags: "ClH-S,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.40 hydrogenchloride ... sulfane 0.90 curve: 4.40 curve_name: hydrogenchloride ... sulfane curve_x: 0.90 shortname: 4.40_0.90_hydrogenchloride--sulfane geometry: NCIA_HB300SPXx10:4.40_090 reference_value: -2.470 group: XH-S tags: "ClH-S,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.40 hydrogenchloride ... sulfane 0.95 curve: 4.40 curve_name: hydrogenchloride ... sulfane curve_x: 0.95 shortname: 4.40_0.95_hydrogenchloride--sulfane geometry: NCIA_HB300SPXx10:4.40_095 reference_value: -3.165 group: XH-S tags: "ClH-S,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.40 hydrogenchloride ... sulfane 1.00 curve: 4.40 curve_name: hydrogenchloride ... sulfane curve_x: 1.00 shortname: 4.40_1.00_hydrogenchloride--sulfane geometry: NCIA_HB300SPXx10:4.40_100 reference_value: -3.447 group: XH-S tags: "ClH-S,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.40 hydrogenchloride ... sulfane 1.05 curve: 4.40 curve_name: hydrogenchloride ... sulfane curve_x: 1.05 shortname: 4.40_1.05_hydrogenchloride--sulfane geometry: NCIA_HB300SPXx10:4.40_105 reference_value: -3.467 group: XH-S tags: "ClH-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.40 hydrogenchloride ... sulfane 1.10 curve: 4.40 curve_name: hydrogenchloride ... sulfane curve_x: 1.10 shortname: 4.40_1.10_hydrogenchloride--sulfane geometry: NCIA_HB300SPXx10:4.40_110 reference_value: -3.331 group: XH-S tags: "ClH-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.40 hydrogenchloride ... sulfane 1.25 curve: 4.40 curve_name: hydrogenchloride ... sulfane curve_x: 1.25 shortname: 4.40_1.25_hydrogenchloride--sulfane geometry: NCIA_HB300SPXx10:4.40_125 reference_value: -2.563 group: XH-S tags: "ClH-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.40 hydrogenchloride ... sulfane 1.50 curve: 4.40 curve_name: hydrogenchloride ... sulfane curve_x: 1.50 shortname: 4.40_1.50_hydrogenchloride--sulfane geometry: NCIA_HB300SPXx10:4.40_150 reference_value: -1.402 group: XH-S tags: "ClH-S,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.40 hydrogenchloride ... sulfane 2.00 curve: 4.40 curve_name: hydrogenchloride ... sulfane curve_x: 2.00 shortname: 4.40_2.00_hydrogenchloride--sulfane geometry: NCIA_HB300SPXx10:4.40_200 reference_value: -0.440 group: XH-S tags: "ClH-S,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.41 hydrogenchloride ... tetrahydrothiophene 0.80 curve: 4.41 curve_name: hydrogenchloride ... tetrahydrothiophene curve_x: 0.80 shortname: 4.41_0.80_hydrogenchloride--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.41_080 reference_value: -1.091 group: XH-S tags: "ClH-S,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.41 hydrogenchloride ... tetrahydrothiophene 0.85 curve: 4.41 curve_name: hydrogenchloride ... tetrahydrothiophene curve_x: 0.85 shortname: 4.41_0.85_hydrogenchloride--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.41_085 reference_value: -4.491 group: XH-S tags: "ClH-S,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.41 hydrogenchloride ... tetrahydrothiophene 0.90 curve: 4.41 curve_name: hydrogenchloride ... tetrahydrothiophene curve_x: 0.90 shortname: 4.41_0.90_hydrogenchloride--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.41_090 reference_value: -6.463 group: XH-S tags: "ClH-S,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.41 hydrogenchloride ... tetrahydrothiophene 0.95 curve: 4.41 curve_name: hydrogenchloride ... tetrahydrothiophene curve_x: 0.95 shortname: 4.41_0.95_hydrogenchloride--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.41_095 reference_value: -7.474 group: XH-S tags: "ClH-S,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.41 hydrogenchloride ... tetrahydrothiophene 1.00 curve: 4.41 curve_name: hydrogenchloride ... tetrahydrothiophene curve_x: 1.00 shortname: 4.41_1.00_hydrogenchloride--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.41_100 reference_value: -7.849 group: XH-S tags: "ClH-S,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.41 hydrogenchloride ... tetrahydrothiophene 1.05 curve: 4.41 curve_name: hydrogenchloride ... tetrahydrothiophene curve_x: 1.05 shortname: 4.41_1.05_hydrogenchloride--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.41_105 reference_value: -7.809 group: XH-S tags: "ClH-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.41 hydrogenchloride ... tetrahydrothiophene 1.10 curve: 4.41 curve_name: hydrogenchloride ... tetrahydrothiophene curve_x: 1.10 shortname: 4.41_1.10_hydrogenchloride--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.41_110 reference_value: -7.509 group: XH-S tags: "ClH-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.41 hydrogenchloride ... tetrahydrothiophene 1.25 curve: 4.41 curve_name: hydrogenchloride ... tetrahydrothiophene curve_x: 1.25 shortname: 4.41_1.25_hydrogenchloride--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.41_125 reference_value: -5.956 group: XH-S tags: "ClH-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.41 hydrogenchloride ... tetrahydrothiophene 1.50 curve: 4.41 curve_name: hydrogenchloride ... tetrahydrothiophene curve_x: 1.50 shortname: 4.41_1.50_hydrogenchloride--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.41_150 reference_value: -3.458 group: XH-S tags: "ClH-S,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.41 hydrogenchloride ... tetrahydrothiophene 2.00 curve: 4.41 curve_name: hydrogenchloride ... tetrahydrothiophene curve_x: 2.00 shortname: 4.41_2.00_hydrogenchloride--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.41_200 reference_value: -1.111 group: XH-S tags: "ClH-S,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.42 hydrogenchloride ... thioacetone 0.80 curve: 4.42 curve_name: hydrogenchloride ... thioacetone curve_x: 0.80 shortname: 4.42_0.80_hydrogenchloride--thioacetone geometry: NCIA_HB300SPXx10:4.42_080 reference_value: -0.101 group: XH-S tags: "ClH-S,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.42 hydrogenchloride ... thioacetone 0.85 curve: 4.42 curve_name: hydrogenchloride ... thioacetone curve_x: 0.85 shortname: 4.42_0.85_hydrogenchloride--thioacetone geometry: NCIA_HB300SPXx10:4.42_085 reference_value: -3.023 group: XH-S tags: "ClH-S,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.42 hydrogenchloride ... thioacetone 0.90 curve: 4.42 curve_name: hydrogenchloride ... thioacetone curve_x: 0.90 shortname: 4.42_0.90_hydrogenchloride--thioacetone geometry: NCIA_HB300SPXx10:4.42_090 reference_value: -4.752 group: XH-S tags: "ClH-S,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.42 hydrogenchloride ... thioacetone 0.95 curve: 4.42 curve_name: hydrogenchloride ... thioacetone curve_x: 0.95 shortname: 4.42_0.95_hydrogenchloride--thioacetone geometry: NCIA_HB300SPXx10:4.42_095 reference_value: -5.673 group: XH-S tags: "ClH-S,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.42 hydrogenchloride ... thioacetone 1.00 curve: 4.42 curve_name: hydrogenchloride ... thioacetone curve_x: 1.00 shortname: 4.42_1.00_hydrogenchloride--thioacetone geometry: NCIA_HB300SPXx10:4.42_100 reference_value: -6.054 group: XH-S tags: "ClH-S,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.42 hydrogenchloride ... thioacetone 1.05 curve: 4.42 curve_name: hydrogenchloride ... thioacetone curve_x: 1.05 shortname: 4.42_1.05_hydrogenchloride--thioacetone geometry: NCIA_HB300SPXx10:4.42_105 reference_value: -6.079 group: XH-S tags: "ClH-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.42 hydrogenchloride ... thioacetone 1.10 curve: 4.42 curve_name: hydrogenchloride ... thioacetone curve_x: 1.10 shortname: 4.42_1.10_hydrogenchloride--thioacetone geometry: NCIA_HB300SPXx10:4.42_110 reference_value: -5.880 group: XH-S tags: "ClH-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.42 hydrogenchloride ... thioacetone 1.25 curve: 4.42 curve_name: hydrogenchloride ... thioacetone curve_x: 1.25 shortname: 4.42_1.25_hydrogenchloride--thioacetone geometry: NCIA_HB300SPXx10:4.42_125 reference_value: -4.706 group: XH-S tags: "ClH-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.42 hydrogenchloride ... thioacetone 1.50 curve: 4.42 curve_name: hydrogenchloride ... thioacetone curve_x: 1.50 shortname: 4.42_1.50_hydrogenchloride--thioacetone geometry: NCIA_HB300SPXx10:4.42_150 reference_value: -2.749 group: XH-S tags: "ClH-S,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.42 hydrogenchloride ... thioacetone 2.00 curve: 4.42 curve_name: hydrogenchloride ... thioacetone curve_x: 2.00 shortname: 4.42_2.00_hydrogenchloride--thioacetone geometry: NCIA_HB300SPXx10:4.42_200 reference_value: -0.903 group: XH-S tags: "ClH-S,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.43 hydrogenbromide ... dimethyldisulfide 0.80 curve: 4.43 curve_name: hydrogenbromide ... dimethyldisulfide curve_x: 0.80 shortname: 4.43_0.80_hydrogenbromide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.43_080 reference_value: 0.146 group: XH-S tags: "BrH-S,scaling0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.43 hydrogenbromide ... dimethyldisulfide 0.85 curve: 4.43 curve_name: hydrogenbromide ... dimethyldisulfide curve_x: 0.85 shortname: 4.43_0.85_hydrogenbromide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.43_085 reference_value: -2.283 group: XH-S tags: "BrH-S,scaling0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.43 hydrogenbromide ... dimethyldisulfide 0.90 curve: 4.43 curve_name: hydrogenbromide ... dimethyldisulfide curve_x: 0.90 shortname: 4.43_0.90_hydrogenbromide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.43_090 reference_value: -3.703 group: XH-S tags: "BrH-S,scaling0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.43 hydrogenbromide ... dimethyldisulfide 0.95 curve: 4.43 curve_name: hydrogenbromide ... dimethyldisulfide curve_x: 0.95 shortname: 4.43_0.95_hydrogenbromide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.43_095 reference_value: -4.444 group: XH-S tags: "BrH-S,scaling0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.43 hydrogenbromide ... dimethyldisulfide 1.00 curve: 4.43 curve_name: hydrogenbromide ... dimethyldisulfide curve_x: 1.00 shortname: 4.43_1.00_hydrogenbromide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.43_100 reference_value: -4.733 group: XH-S tags: "BrH-S,scaling1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.43 hydrogenbromide ... dimethyldisulfide 1.05 curve: 4.43 curve_name: hydrogenbromide ... dimethyldisulfide curve_x: 1.05 shortname: 4.43_1.05_hydrogenbromide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.43_105 reference_value: -4.731 group: XH-S tags: "BrH-S,scaling1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.43 hydrogenbromide ... dimethyldisulfide 1.10 curve: 4.43 curve_name: hydrogenbromide ... dimethyldisulfide curve_x: 1.10 shortname: 4.43_1.10_hydrogenbromide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.43_110 reference_value: -4.547 group: XH-S tags: "BrH-S,scaling1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.43 hydrogenbromide ... dimethyldisulfide 1.25 curve: 4.43 curve_name: hydrogenbromide ... dimethyldisulfide curve_x: 1.25 shortname: 4.43_1.25_hydrogenbromide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.43_125 reference_value: -3.560 group: XH-S tags: "BrH-S,scaling1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.43 hydrogenbromide ... dimethyldisulfide 1.50 curve: 4.43 curve_name: hydrogenbromide ... dimethyldisulfide curve_x: 1.50 shortname: 4.43_1.50_hydrogenbromide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.43_150 reference_value: -2.017 group: XH-S tags: "BrH-S,scaling1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.43 hydrogenbromide ... dimethyldisulfide 2.00 curve: 4.43 curve_name: hydrogenbromide ... dimethyldisulfide curve_x: 2.00 shortname: 4.43_2.00_hydrogenbromide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.43_200 reference_value: -0.666 group: XH-S tags: "BrH-S,scaling2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.44 hydrogenbromide ... dimethylsulfide 0.80 curve: 4.44 curve_name: hydrogenbromide ... dimethylsulfide curve_x: 0.80 shortname: 4.44_0.80_hydrogenbromide--dimethylsulfide geometry: NCIA_HB300SPXx10:4.44_080 reference_value: -1.526 group: XH-S tags: "BrH-S,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.44 hydrogenbromide ... dimethylsulfide 0.85 curve: 4.44 curve_name: hydrogenbromide ... dimethylsulfide curve_x: 0.85 shortname: 4.44_0.85_hydrogenbromide--dimethylsulfide geometry: NCIA_HB300SPXx10:4.44_085 reference_value: -4.556 group: XH-S tags: "BrH-S,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.44 hydrogenbromide ... dimethylsulfide 0.90 curve: 4.44 curve_name: hydrogenbromide ... dimethylsulfide curve_x: 0.90 shortname: 4.44_0.90_hydrogenbromide--dimethylsulfide geometry: NCIA_HB300SPXx10:4.44_090 reference_value: -6.278 group: XH-S tags: "BrH-S,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.44 hydrogenbromide ... dimethylsulfide 0.95 curve: 4.44 curve_name: hydrogenbromide ... dimethylsulfide curve_x: 0.95 shortname: 4.44_0.95_hydrogenbromide--dimethylsulfide geometry: NCIA_HB300SPXx10:4.44_095 reference_value: -7.134 group: XH-S tags: "BrH-S,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.44 hydrogenbromide ... dimethylsulfide 1.00 curve: 4.44 curve_name: hydrogenbromide ... dimethylsulfide curve_x: 1.00 shortname: 4.44_1.00_hydrogenbromide--dimethylsulfide geometry: NCIA_HB300SPXx10:4.44_100 reference_value: -7.419 group: XH-S tags: "BrH-S,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.44 hydrogenbromide ... dimethylsulfide 1.05 curve: 4.44 curve_name: hydrogenbromide ... dimethylsulfide curve_x: 1.05 shortname: 4.44_1.05_hydrogenbromide--dimethylsulfide geometry: NCIA_HB300SPXx10:4.44_105 reference_value: -7.337 group: XH-S tags: "BrH-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.44 hydrogenbromide ... dimethylsulfide 1.10 curve: 4.44 curve_name: hydrogenbromide ... dimethylsulfide curve_x: 1.10 shortname: 4.44_1.10_hydrogenbromide--dimethylsulfide geometry: NCIA_HB300SPXx10:4.44_110 reference_value: -7.027 group: XH-S tags: "BrH-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.44 hydrogenbromide ... dimethylsulfide 1.25 curve: 4.44 curve_name: hydrogenbromide ... dimethylsulfide curve_x: 1.25 shortname: 4.44_1.25_hydrogenbromide--dimethylsulfide geometry: NCIA_HB300SPXx10:4.44_125 reference_value: -5.535 group: XH-S tags: "BrH-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.44 hydrogenbromide ... dimethylsulfide 1.50 curve: 4.44 curve_name: hydrogenbromide ... dimethylsulfide curve_x: 1.50 shortname: 4.44_1.50_hydrogenbromide--dimethylsulfide geometry: NCIA_HB300SPXx10:4.44_150 reference_value: -3.187 group: XH-S tags: "BrH-S,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.44 hydrogenbromide ... dimethylsulfide 2.00 curve: 4.44 curve_name: hydrogenbromide ... dimethylsulfide curve_x: 2.00 shortname: 4.44_2.00_hydrogenbromide--dimethylsulfide geometry: NCIA_HB300SPXx10:4.44_200 reference_value: -1.002 group: XH-S tags: "BrH-S,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.45 hydrogenbromide ... methanethiol 0.80 curve: 4.45 curve_name: hydrogenbromide ... methanethiol curve_x: 0.80 shortname: 4.45_0.80_hydrogenbromide--methanethiol geometry: NCIA_HB300SPXx10:4.45_080 reference_value: 0.027 group: XH-S tags: "BrH-S,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.45 hydrogenbromide ... methanethiol 0.85 curve: 4.45 curve_name: hydrogenbromide ... methanethiol curve_x: 0.85 shortname: 4.45_0.85_hydrogenbromide--methanethiol geometry: NCIA_HB300SPXx10:4.45_085 reference_value: -2.486 group: XH-S tags: "BrH-S,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.45 hydrogenbromide ... methanethiol 0.90 curve: 4.45 curve_name: hydrogenbromide ... methanethiol curve_x: 0.90 shortname: 4.45_0.90_hydrogenbromide--methanethiol geometry: NCIA_HB300SPXx10:4.45_090 reference_value: -3.950 group: XH-S tags: "BrH-S,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.45 hydrogenbromide ... methanethiol 0.95 curve: 4.45 curve_name: hydrogenbromide ... methanethiol curve_x: 0.95 shortname: 4.45_0.95_hydrogenbromide--methanethiol geometry: NCIA_HB300SPXx10:4.45_095 reference_value: -4.709 group: XH-S tags: "BrH-S,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.45 hydrogenbromide ... methanethiol 1.00 curve: 4.45 curve_name: hydrogenbromide ... methanethiol curve_x: 1.00 shortname: 4.45_1.00_hydrogenbromide--methanethiol geometry: NCIA_HB300SPXx10:4.45_100 reference_value: -5.004 group: XH-S tags: "BrH-S,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.45 hydrogenbromide ... methanethiol 1.05 curve: 4.45 curve_name: hydrogenbromide ... methanethiol curve_x: 1.05 shortname: 4.45_1.05_hydrogenbromide--methanethiol geometry: NCIA_HB300SPXx10:4.45_105 reference_value: -4.996 group: XH-S tags: "BrH-S,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.45 hydrogenbromide ... methanethiol 1.10 curve: 4.45 curve_name: hydrogenbromide ... methanethiol curve_x: 1.10 shortname: 4.45_1.10_hydrogenbromide--methanethiol geometry: NCIA_HB300SPXx10:4.45_110 reference_value: -4.801 group: XH-S tags: "BrH-S,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.45 hydrogenbromide ... methanethiol 1.25 curve: 4.45 curve_name: hydrogenbromide ... methanethiol curve_x: 1.25 shortname: 4.45_1.25_hydrogenbromide--methanethiol geometry: NCIA_HB300SPXx10:4.45_125 reference_value: -3.760 group: XH-S tags: "BrH-S,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.45 hydrogenbromide ... methanethiol 1.50 curve: 4.45 curve_name: hydrogenbromide ... methanethiol curve_x: 1.50 shortname: 4.45_1.50_hydrogenbromide--methanethiol geometry: NCIA_HB300SPXx10:4.45_150 reference_value: -2.115 group: XH-S tags: "BrH-S,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.45 hydrogenbromide ... methanethiol 2.00 curve: 4.45 curve_name: hydrogenbromide ... methanethiol curve_x: 2.00 shortname: 4.45_2.00_hydrogenbromide--methanethiol geometry: NCIA_HB300SPXx10:4.45_200 reference_value: -0.653 group: XH-S tags: "BrH-S,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.46 hydrogenbromide ... P4S3 0.80 curve: 4.46 curve_name: hydrogenbromide ... P4S3 curve_x: 0.80 shortname: 4.46_0.80_hydrogenbromide--P4S3 geometry: NCIA_HB300SPXx10:4.46_080 reference_value: 0.438 group: XH-S tags: "BrH-S,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.46 hydrogenbromide ... P4S3 0.85 curve: 4.46 curve_name: hydrogenbromide ... P4S3 curve_x: 0.85 shortname: 4.46_0.85_hydrogenbromide--P4S3 geometry: NCIA_HB300SPXx10:4.46_085 reference_value: -1.570 group: XH-S tags: "BrH-S,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.46 hydrogenbromide ... P4S3 0.90 curve: 4.46 curve_name: hydrogenbromide ... P4S3 curve_x: 0.90 shortname: 4.46_0.90_hydrogenbromide--P4S3 geometry: NCIA_HB300SPXx10:4.46_090 reference_value: -2.754 group: XH-S tags: "BrH-S,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.46 hydrogenbromide ... P4S3 0.95 curve: 4.46 curve_name: hydrogenbromide ... P4S3 curve_x: 0.95 shortname: 4.46_0.95_hydrogenbromide--P4S3 geometry: NCIA_HB300SPXx10:4.46_095 reference_value: -3.376 group: XH-S tags: "BrH-S,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.46 hydrogenbromide ... P4S3 1.00 curve: 4.46 curve_name: hydrogenbromide ... P4S3 curve_x: 1.00 shortname: 4.46_1.00_hydrogenbromide--P4S3 geometry: NCIA_HB300SPXx10:4.46_100 reference_value: -3.627 group: XH-S tags: "BrH-S,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.46 hydrogenbromide ... P4S3 1.05 curve: 4.46 curve_name: hydrogenbromide ... P4S3 curve_x: 1.05 shortname: 4.46_1.05_hydrogenbromide--P4S3 geometry: NCIA_HB300SPXx10:4.46_105 reference_value: -3.638 group: XH-S tags: "BrH-S,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.46 hydrogenbromide ... P4S3 1.10 curve: 4.46 curve_name: hydrogenbromide ... P4S3 curve_x: 1.10 shortname: 4.46_1.10_hydrogenbromide--P4S3 geometry: NCIA_HB300SPXx10:4.46_110 reference_value: -3.501 group: XH-S tags: "BrH-S,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.46 hydrogenbromide ... P4S3 1.25 curve: 4.46 curve_name: hydrogenbromide ... P4S3 curve_x: 1.25 shortname: 4.46_1.25_hydrogenbromide--P4S3 geometry: NCIA_HB300SPXx10:4.46_125 reference_value: -2.738 group: XH-S tags: "BrH-S,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.46 hydrogenbromide ... P4S3 1.50 curve: 4.46 curve_name: hydrogenbromide ... P4S3 curve_x: 1.50 shortname: 4.46_1.50_hydrogenbromide--P4S3 geometry: NCIA_HB300SPXx10:4.46_150 reference_value: -1.536 group: XH-S tags: "BrH-S,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.46 hydrogenbromide ... P4S3 2.00 curve: 4.46 curve_name: hydrogenbromide ... P4S3 curve_x: 2.00 shortname: 4.46_2.00_hydrogenbromide--P4S3 geometry: NCIA_HB300SPXx10:4.46_200 reference_value: -0.464 group: XH-S tags: "BrH-S,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.47 hydrogenbromide ... sulfane 0.80 curve: 4.47 curve_name: hydrogenbromide ... sulfane curve_x: 0.80 shortname: 4.47_0.80_hydrogenbromide--sulfane geometry: NCIA_HB300SPXx10:4.47_080 reference_value: 0.994 group: XH-S tags: "BrH-S,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.47 hydrogenbromide ... sulfane 0.85 curve: 4.47 curve_name: hydrogenbromide ... sulfane curve_x: 0.85 shortname: 4.47_0.85_hydrogenbromide--sulfane geometry: NCIA_HB300SPXx10:4.47_085 reference_value: -1.036 group: XH-S tags: "BrH-S,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.47 hydrogenbromide ... sulfane 0.90 curve: 4.47 curve_name: hydrogenbromide ... sulfane curve_x: 0.90 shortname: 4.47_0.90_hydrogenbromide--sulfane geometry: NCIA_HB300SPXx10:4.47_090 reference_value: -2.232 group: XH-S tags: "BrH-S,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.47 hydrogenbromide ... sulfane 0.95 curve: 4.47 curve_name: hydrogenbromide ... sulfane curve_x: 0.95 shortname: 4.47_0.95_hydrogenbromide--sulfane geometry: NCIA_HB300SPXx10:4.47_095 reference_value: -2.867 group: XH-S tags: "BrH-S,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.47 hydrogenbromide ... sulfane 1.00 curve: 4.47 curve_name: hydrogenbromide ... sulfane curve_x: 1.00 shortname: 4.47_1.00_hydrogenbromide--sulfane geometry: NCIA_HB300SPXx10:4.47_100 reference_value: -3.133 group: XH-S tags: "BrH-S,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.47 hydrogenbromide ... sulfane 1.05 curve: 4.47 curve_name: hydrogenbromide ... sulfane curve_x: 1.05 shortname: 4.47_1.05_hydrogenbromide--sulfane geometry: NCIA_HB300SPXx10:4.47_105 reference_value: -3.162 group: XH-S tags: "BrH-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.47 hydrogenbromide ... sulfane 1.10 curve: 4.47 curve_name: hydrogenbromide ... sulfane curve_x: 1.10 shortname: 4.47_1.10_hydrogenbromide--sulfane geometry: NCIA_HB300SPXx10:4.47_110 reference_value: -3.047 group: XH-S tags: "BrH-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.47 hydrogenbromide ... sulfane 1.25 curve: 4.47 curve_name: hydrogenbromide ... sulfane curve_x: 1.25 shortname: 4.47_1.25_hydrogenbromide--sulfane geometry: NCIA_HB300SPXx10:4.47_125 reference_value: -2.358 group: XH-S tags: "BrH-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.47 hydrogenbromide ... sulfane 1.50 curve: 4.47 curve_name: hydrogenbromide ... sulfane curve_x: 1.50 shortname: 4.47_1.50_hydrogenbromide--sulfane geometry: NCIA_HB300SPXx10:4.47_150 reference_value: -1.288 group: XH-S tags: "BrH-S,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.47 hydrogenbromide ... sulfane 2.00 curve: 4.47 curve_name: hydrogenbromide ... sulfane curve_x: 2.00 shortname: 4.47_2.00_hydrogenbromide--sulfane geometry: NCIA_HB300SPXx10:4.47_200 reference_value: -0.394 group: XH-S tags: "BrH-S,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.48 hydrogenbromide ... thioacetone 0.80 curve: 4.48 curve_name: hydrogenbromide ... thioacetone curve_x: 0.80 shortname: 4.48_0.80_hydrogenbromide--thioacetone geometry: NCIA_HB300SPXx10:4.48_080 reference_value: -0.546 group: XH-S tags: "BrH-S,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.48 hydrogenbromide ... thioacetone 0.85 curve: 4.48 curve_name: hydrogenbromide ... thioacetone curve_x: 0.85 shortname: 4.48_0.85_hydrogenbromide--thioacetone geometry: NCIA_HB300SPXx10:4.48_085 reference_value: -3.166 group: XH-S tags: "BrH-S,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.48 hydrogenbromide ... thioacetone 0.90 curve: 4.48 curve_name: hydrogenbromide ... thioacetone curve_x: 0.90 shortname: 4.48_0.90_hydrogenbromide--thioacetone geometry: NCIA_HB300SPXx10:4.48_090 reference_value: -4.723 group: XH-S tags: "BrH-S,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.48 hydrogenbromide ... thioacetone 0.95 curve: 4.48 curve_name: hydrogenbromide ... thioacetone curve_x: 0.95 shortname: 4.48_0.95_hydrogenbromide--thioacetone geometry: NCIA_HB300SPXx10:4.48_095 reference_value: -5.556 group: XH-S tags: "BrH-S,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.48 hydrogenbromide ... thioacetone 1.00 curve: 4.48 curve_name: hydrogenbromide ... thioacetone curve_x: 1.00 shortname: 4.48_1.00_hydrogenbromide--thioacetone geometry: NCIA_HB300SPXx10:4.48_100 reference_value: -5.903 group: XH-S tags: "BrH-S,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.48 hydrogenbromide ... thioacetone 1.05 curve: 4.48 curve_name: hydrogenbromide ... thioacetone curve_x: 1.05 shortname: 4.48_1.05_hydrogenbromide--thioacetone geometry: NCIA_HB300SPXx10:4.48_105 reference_value: -5.927 group: XH-S tags: "BrH-S,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.48 hydrogenbromide ... thioacetone 1.10 curve: 4.48 curve_name: hydrogenbromide ... thioacetone curve_x: 1.10 shortname: 4.48_1.10_hydrogenbromide--thioacetone geometry: NCIA_HB300SPXx10:4.48_110 reference_value: -5.743 group: XH-S tags: "BrH-S,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.48 hydrogenbromide ... thioacetone 1.25 curve: 4.48 curve_name: hydrogenbromide ... thioacetone curve_x: 1.25 shortname: 4.48_1.25_hydrogenbromide--thioacetone geometry: NCIA_HB300SPXx10:4.48_125 reference_value: -4.641 group: XH-S tags: "BrH-S,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.48 hydrogenbromide ... thioacetone 1.50 curve: 4.48 curve_name: hydrogenbromide ... thioacetone curve_x: 1.50 shortname: 4.48_1.50_hydrogenbromide--thioacetone geometry: NCIA_HB300SPXx10:4.48_150 reference_value: -2.750 group: XH-S tags: "BrH-S,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.48 hydrogenbromide ... thioacetone 2.00 curve: 4.48 curve_name: hydrogenbromide ... thioacetone curve_x: 2.00 shortname: 4.48_2.00_hydrogenbromide--thioacetone geometry: NCIA_HB300SPXx10:4.48_200 reference_value: -0.898 group: XH-S tags: "BrH-S,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.49 hydrogeniodide ... dimethyldisulfide 0.80 curve: 4.49 curve_name: hydrogeniodide ... dimethyldisulfide curve_x: 0.80 shortname: 4.49_0.80_hydrogeniodide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.49_080 reference_value: 0.188 group: XH-S tags: "IH-S,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.49 hydrogeniodide ... dimethyldisulfide 0.85 curve: 4.49 curve_name: hydrogeniodide ... dimethyldisulfide curve_x: 0.85 shortname: 4.49_0.85_hydrogeniodide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.49_085 reference_value: -2.067 group: XH-S tags: "IH-S,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.49 hydrogeniodide ... dimethyldisulfide 0.90 curve: 4.49 curve_name: hydrogeniodide ... dimethyldisulfide curve_x: 0.90 shortname: 4.49_0.90_hydrogeniodide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.49_090 reference_value: -3.432 group: XH-S tags: "IH-S,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.49 hydrogeniodide ... dimethyldisulfide 0.95 curve: 4.49 curve_name: hydrogeniodide ... dimethyldisulfide curve_x: 0.95 shortname: 4.49_0.95_hydrogeniodide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.49_095 reference_value: -4.186 group: XH-S tags: "IH-S,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.49 hydrogeniodide ... dimethyldisulfide 1.00 curve: 4.49 curve_name: hydrogeniodide ... dimethyldisulfide curve_x: 1.00 shortname: 4.49_1.00_hydrogeniodide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.49_100 reference_value: -4.526 group: XH-S tags: "IH-S,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.49 hydrogeniodide ... dimethyldisulfide 1.05 curve: 4.49 curve_name: hydrogeniodide ... dimethyldisulfide curve_x: 1.05 shortname: 4.49_1.05_hydrogeniodide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.49_105 reference_value: -4.587 group: XH-S tags: "IH-S,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.49 hydrogeniodide ... dimethyldisulfide 1.10 curve: 4.49 curve_name: hydrogeniodide ... dimethyldisulfide curve_x: 1.10 shortname: 4.49_1.10_hydrogeniodide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.49_110 reference_value: -4.467 group: XH-S tags: "IH-S,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.49 hydrogeniodide ... dimethyldisulfide 1.25 curve: 4.49 curve_name: hydrogeniodide ... dimethyldisulfide curve_x: 1.25 shortname: 4.49_1.25_hydrogeniodide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.49_125 reference_value: -3.615 group: XH-S tags: "IH-S,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.49 hydrogeniodide ... dimethyldisulfide 1.50 curve: 4.49 curve_name: hydrogeniodide ... dimethyldisulfide curve_x: 1.50 shortname: 4.49_1.50_hydrogeniodide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.49_150 reference_value: -2.095 group: XH-S tags: "IH-S,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.49 hydrogeniodide ... dimethyldisulfide 2.00 curve: 4.49 curve_name: hydrogeniodide ... dimethyldisulfide curve_x: 2.00 shortname: 4.49_2.00_hydrogeniodide--dimethyldisulfide geometry: NCIA_HB300SPXx10:4.49_200 reference_value: -0.610 group: XH-S tags: "IH-S,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.50 hydrogeniodide ... dimethylsulfide 0.80 curve: 4.50 curve_name: hydrogeniodide ... dimethylsulfide curve_x: 0.80 shortname: 4.50_0.80_hydrogeniodide--dimethylsulfide geometry: NCIA_HB300SPXx10:4.50_080 reference_value: -1.141 group: XH-S tags: "IH-S,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.50 hydrogeniodide ... dimethylsulfide 0.85 curve: 4.50 curve_name: hydrogeniodide ... dimethylsulfide curve_x: 0.85 shortname: 4.50_0.85_hydrogeniodide--dimethylsulfide geometry: NCIA_HB300SPXx10:4.50_085 reference_value: -3.933 group: XH-S tags: "IH-S,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.50 hydrogeniodide ... dimethylsulfide 0.90 curve: 4.50 curve_name: hydrogeniodide ... dimethylsulfide curve_x: 0.90 shortname: 4.50_0.90_hydrogeniodide--dimethylsulfide geometry: NCIA_HB300SPXx10:4.50_090 reference_value: -5.538 group: XH-S tags: "IH-S,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.50 hydrogeniodide ... dimethylsulfide 0.95 curve: 4.50 curve_name: hydrogeniodide ... dimethylsulfide curve_x: 0.95 shortname: 4.50_0.95_hydrogeniodide--dimethylsulfide geometry: NCIA_HB300SPXx10:4.50_095 reference_value: -6.360 group: XH-S tags: "IH-S,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.50 hydrogeniodide ... dimethylsulfide 1.00 curve: 4.50 curve_name: hydrogeniodide ... dimethylsulfide curve_x: 1.00 shortname: 4.50_1.00_hydrogeniodide--dimethylsulfide geometry: NCIA_HB300SPXx10:4.50_100 reference_value: -6.668 group: XH-S tags: "IH-S,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.50 hydrogeniodide ... dimethylsulfide 1.05 curve: 4.50 curve_name: hydrogeniodide ... dimethylsulfide curve_x: 1.05 shortname: 4.50_1.05_hydrogeniodide--dimethylsulfide geometry: NCIA_HB300SPXx10:4.50_105 reference_value: -6.642 group: XH-S tags: "IH-S,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.50 hydrogeniodide ... dimethylsulfide 1.10 curve: 4.50 curve_name: hydrogeniodide ... dimethylsulfide curve_x: 1.10 shortname: 4.50_1.10_hydrogeniodide--dimethylsulfide geometry: NCIA_HB300SPXx10:4.50_110 reference_value: -6.403 group: XH-S tags: "IH-S,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.50 hydrogeniodide ... dimethylsulfide 1.25 curve: 4.50 curve_name: hydrogeniodide ... dimethylsulfide curve_x: 1.25 shortname: 4.50_1.25_hydrogeniodide--dimethylsulfide geometry: NCIA_HB300SPXx10:4.50_125 reference_value: -5.138 group: XH-S tags: "IH-S,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.50 hydrogeniodide ... dimethylsulfide 1.50 curve: 4.50 curve_name: hydrogeniodide ... dimethylsulfide curve_x: 1.50 shortname: 4.50_1.50_hydrogeniodide--dimethylsulfide geometry: NCIA_HB300SPXx10:4.50_150 reference_value: -3.025 group: XH-S tags: "IH-S,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.50 hydrogeniodide ... dimethylsulfide 2.00 curve: 4.50 curve_name: hydrogeniodide ... dimethylsulfide curve_x: 2.00 shortname: 4.50_2.00_hydrogeniodide--dimethylsulfide geometry: NCIA_HB300SPXx10:4.50_200 reference_value: -0.955 group: XH-S tags: "IH-S,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.51 hydrogeniodide ... methanethiol 0.80 curve: 4.51 curve_name: hydrogeniodide ... methanethiol curve_x: 0.80 shortname: 4.51_0.80_hydrogeniodide--methanethiol geometry: NCIA_HB300SPXx10:4.51_080 reference_value: 0.653 group: XH-S tags: "IH-S,scaling0.80,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.51 hydrogeniodide ... methanethiol 0.85 curve: 4.51 curve_name: hydrogeniodide ... methanethiol curve_x: 0.85 shortname: 4.51_0.85_hydrogeniodide--methanethiol geometry: NCIA_HB300SPXx10:4.51_085 reference_value: -1.603 group: XH-S tags: "IH-S,scaling0.85,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.51 hydrogeniodide ... methanethiol 0.90 curve: 4.51 curve_name: hydrogeniodide ... methanethiol curve_x: 0.90 shortname: 4.51_0.90_hydrogeniodide--methanethiol geometry: NCIA_HB300SPXx10:4.51_090 reference_value: -2.960 group: XH-S tags: "IH-S,scaling0.90,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.51 hydrogeniodide ... methanethiol 0.95 curve: 4.51 curve_name: hydrogeniodide ... methanethiol curve_x: 0.95 shortname: 4.51_0.95_hydrogeniodide--methanethiol geometry: NCIA_HB300SPXx10:4.51_095 reference_value: -3.706 group: XH-S tags: "IH-S,scaling0.95,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.51 hydrogeniodide ... methanethiol 1.00 curve: 4.51 curve_name: hydrogeniodide ... methanethiol curve_x: 1.00 shortname: 4.51_1.00_hydrogeniodide--methanethiol geometry: NCIA_HB300SPXx10:4.51_100 reference_value: -4.039 group: XH-S tags: "IH-S,scaling1.00,equilibrium,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.51 hydrogeniodide ... methanethiol 1.05 curve: 4.51 curve_name: hydrogeniodide ... methanethiol curve_x: 1.05 shortname: 4.51_1.05_hydrogeniodide--methanethiol geometry: NCIA_HB300SPXx10:4.51_105 reference_value: -4.100 group: XH-S tags: "IH-S,scaling1.05,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.51 hydrogeniodide ... methanethiol 1.10 curve: 4.51 curve_name: hydrogeniodide ... methanethiol curve_x: 1.10 shortname: 4.51_1.10_hydrogeniodide--methanethiol geometry: NCIA_HB300SPXx10:4.51_110 reference_value: -3.985 group: XH-S tags: "IH-S,scaling1.10,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.51 hydrogeniodide ... methanethiol 1.25 curve: 4.51 curve_name: hydrogeniodide ... methanethiol curve_x: 1.25 shortname: 4.51_1.25_hydrogeniodide--methanethiol geometry: NCIA_HB300SPXx10:4.51_125 reference_value: -3.183 group: XH-S tags: "IH-S,scaling1.25,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.51 hydrogeniodide ... methanethiol 1.50 curve: 4.51 curve_name: hydrogeniodide ... methanethiol curve_x: 1.50 shortname: 4.51_1.50_hydrogeniodide--methanethiol geometry: NCIA_HB300SPXx10:4.51_150 reference_value: -1.804 group: XH-S tags: "IH-S,scaling1.50,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.51 hydrogeniodide ... methanethiol 2.00 curve: 4.51 curve_name: hydrogeniodide ... methanethiol curve_x: 2.00 shortname: 4.51_2.00_hydrogeniodide--methanethiol geometry: NCIA_HB300SPXx10:4.51_200 reference_value: -0.545 group: XH-S tags: "IH-S,scaling2.00,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 4.52 hydrogeniodide ... P4S3 0.80 curve: 4.52 curve_name: hydrogeniodide ... P4S3 curve_x: 0.80 shortname: 4.52_0.80_hydrogeniodide--P4S3 geometry: NCIA_HB300SPXx10:4.52_080 reference_value: 0.319 group: XH-S tags: "IH-S,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.52 hydrogeniodide ... P4S3 0.85 curve: 4.52 curve_name: hydrogeniodide ... P4S3 curve_x: 0.85 shortname: 4.52_0.85_hydrogeniodide--P4S3 geometry: NCIA_HB300SPXx10:4.52_085 reference_value: -1.621 group: XH-S tags: "IH-S,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.52 hydrogeniodide ... P4S3 0.90 curve: 4.52 curve_name: hydrogeniodide ... P4S3 curve_x: 0.90 shortname: 4.52_0.90_hydrogeniodide--P4S3 geometry: NCIA_HB300SPXx10:4.52_090 reference_value: -2.776 group: XH-S tags: "IH-S,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.52 hydrogeniodide ... P4S3 0.95 curve: 4.52 curve_name: hydrogeniodide ... P4S3 curve_x: 0.95 shortname: 4.52_0.95_hydrogeniodide--P4S3 geometry: NCIA_HB300SPXx10:4.52_095 reference_value: -3.386 group: XH-S tags: "IH-S,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.52 hydrogeniodide ... P4S3 1.00 curve: 4.52 curve_name: hydrogeniodide ... P4S3 curve_x: 1.00 shortname: 4.52_1.00_hydrogeniodide--P4S3 geometry: NCIA_HB300SPXx10:4.52_100 reference_value: -3.631 group: XH-S tags: "IH-S,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.52 hydrogeniodide ... P4S3 1.05 curve: 4.52 curve_name: hydrogeniodide ... P4S3 curve_x: 1.05 shortname: 4.52_1.05_hydrogeniodide--P4S3 geometry: NCIA_HB300SPXx10:4.52_105 reference_value: -3.638 group: XH-S tags: "IH-S,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.52 hydrogeniodide ... P4S3 1.10 curve: 4.52 curve_name: hydrogeniodide ... P4S3 curve_x: 1.10 shortname: 4.52_1.10_hydrogeniodide--P4S3 geometry: NCIA_HB300SPXx10:4.52_110 reference_value: -3.498 group: XH-S tags: "IH-S,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.52 hydrogeniodide ... P4S3 1.25 curve: 4.52 curve_name: hydrogeniodide ... P4S3 curve_x: 1.25 shortname: 4.52_1.25_hydrogeniodide--P4S3 geometry: NCIA_HB300SPXx10:4.52_125 reference_value: -2.721 group: XH-S tags: "IH-S,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.52 hydrogeniodide ... P4S3 1.50 curve: 4.52 curve_name: hydrogeniodide ... P4S3 curve_x: 1.50 shortname: 4.52_1.50_hydrogeniodide--P4S3 geometry: NCIA_HB300SPXx10:4.52_150 reference_value: -1.503 group: XH-S tags: "IH-S,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.52 hydrogeniodide ... P4S3 2.00 curve: 4.52 curve_name: hydrogeniodide ... P4S3 curve_x: 2.00 shortname: 4.52_2.00_hydrogeniodide--P4S3 geometry: NCIA_HB300SPXx10:4.52_200 reference_value: -0.435 group: XH-S tags: "IH-S,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.53 hydrogeniodide ... tetrahydrothiophene 0.80 curve: 4.53 curve_name: hydrogeniodide ... tetrahydrothiophene curve_x: 0.80 shortname: 4.53_0.80_hydrogeniodide--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.53_080 reference_value: -2.036 group: XH-S tags: "IH-S,scaling0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.53 hydrogeniodide ... tetrahydrothiophene 0.85 curve: 4.53 curve_name: hydrogeniodide ... tetrahydrothiophene curve_x: 0.85 shortname: 4.53_0.85_hydrogeniodide--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.53_085 reference_value: -5.095 group: XH-S tags: "IH-S,scaling0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.53 hydrogeniodide ... tetrahydrothiophene 0.90 curve: 4.53 curve_name: hydrogeniodide ... tetrahydrothiophene curve_x: 0.90 shortname: 4.53_0.90_hydrogeniodide--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.53_090 reference_value: -6.836 group: XH-S tags: "IH-S,scaling0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.53 hydrogeniodide ... tetrahydrothiophene 0.95 curve: 4.53 curve_name: hydrogeniodide ... tetrahydrothiophene curve_x: 0.95 shortname: 4.53_0.95_hydrogeniodide--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.53_095 reference_value: -7.715 group: XH-S tags: "IH-S,scaling0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.53 hydrogeniodide ... tetrahydrothiophene 1.00 curve: 4.53 curve_name: hydrogeniodide ... tetrahydrothiophene curve_x: 1.00 shortname: 4.53_1.00_hydrogeniodide--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.53_100 reference_value: -8.032 group: XH-S tags: "IH-S,scaling1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.53 hydrogeniodide ... tetrahydrothiophene 1.05 curve: 4.53 curve_name: hydrogeniodide ... tetrahydrothiophene curve_x: 1.05 shortname: 4.53_1.05_hydrogeniodide--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.53_105 reference_value: -7.984 group: XH-S tags: "IH-S,scaling1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.53 hydrogeniodide ... tetrahydrothiophene 1.10 curve: 4.53 curve_name: hydrogeniodide ... tetrahydrothiophene curve_x: 1.10 shortname: 4.53_1.10_hydrogeniodide--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.53_110 reference_value: -7.705 group: XH-S tags: "IH-S,scaling1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.53 hydrogeniodide ... tetrahydrothiophene 1.25 curve: 4.53 curve_name: hydrogeniodide ... tetrahydrothiophene curve_x: 1.25 shortname: 4.53_1.25_hydrogeniodide--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.53_125 reference_value: -6.261 group: XH-S tags: "IH-S,scaling1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.53 hydrogeniodide ... tetrahydrothiophene 1.50 curve: 4.53 curve_name: hydrogeniodide ... tetrahydrothiophene curve_x: 1.50 shortname: 4.53_1.50_hydrogeniodide--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.53_150 reference_value: -3.803 group: XH-S tags: "IH-S,scaling1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.53 hydrogeniodide ... tetrahydrothiophene 2.00 curve: 4.53 curve_name: hydrogeniodide ... tetrahydrothiophene curve_x: 2.00 shortname: 4.53_2.00_hydrogeniodide--tetrahydrothiophene geometry: NCIA_HB300SPXx10:4.53_200 reference_value: -1.260 group: XH-S tags: "IH-S,scaling2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.54 hydrogeniodide ... thioacetone 0.80 curve: 4.54 curve_name: hydrogeniodide ... thioacetone curve_x: 0.80 shortname: 4.54_0.80_hydrogeniodide--thioacetone geometry: NCIA_HB300SPXx10:4.54_080 reference_value: 1.189 group: XH-S tags: "IH-S,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.54 hydrogeniodide ... thioacetone 0.85 curve: 4.54 curve_name: hydrogeniodide ... thioacetone curve_x: 0.85 shortname: 4.54_0.85_hydrogeniodide--thioacetone geometry: NCIA_HB300SPXx10:4.54_085 reference_value: -1.222 group: XH-S tags: "IH-S,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.54 hydrogeniodide ... thioacetone 0.90 curve: 4.54 curve_name: hydrogeniodide ... thioacetone curve_x: 0.90 shortname: 4.54_0.90_hydrogeniodide--thioacetone geometry: NCIA_HB300SPXx10:4.54_090 reference_value: -2.741 group: XH-S tags: "IH-S,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.54 hydrogeniodide ... thioacetone 0.95 curve: 4.54 curve_name: hydrogeniodide ... thioacetone curve_x: 0.95 shortname: 4.54_0.95_hydrogeniodide--thioacetone geometry: NCIA_HB300SPXx10:4.54_095 reference_value: -3.635 group: XH-S tags: "IH-S,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.54 hydrogeniodide ... thioacetone 1.00 curve: 4.54 curve_name: hydrogeniodide ... thioacetone curve_x: 1.00 shortname: 4.54_1.00_hydrogeniodide--thioacetone geometry: NCIA_HB300SPXx10:4.54_100 reference_value: -4.094 group: XH-S tags: "IH-S,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.54 hydrogeniodide ... thioacetone 1.05 curve: 4.54 curve_name: hydrogeniodide ... thioacetone curve_x: 1.05 shortname: 4.54_1.05_hydrogeniodide--thioacetone geometry: NCIA_HB300SPXx10:4.54_105 reference_value: -4.256 group: XH-S tags: "IH-S,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.54 hydrogeniodide ... thioacetone 1.10 curve: 4.54 curve_name: hydrogeniodide ... thioacetone curve_x: 1.10 shortname: 4.54_1.10_hydrogeniodide--thioacetone geometry: NCIA_HB300SPXx10:4.54_110 reference_value: -4.217 group: XH-S tags: "IH-S,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.54 hydrogeniodide ... thioacetone 1.25 curve: 4.54 curve_name: hydrogeniodide ... thioacetone curve_x: 1.25 shortname: 4.54_1.25_hydrogeniodide--thioacetone geometry: NCIA_HB300SPXx10:4.54_125 reference_value: -3.525 group: XH-S tags: "IH-S,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.54 hydrogeniodide ... thioacetone 1.50 curve: 4.54 curve_name: hydrogeniodide ... thioacetone curve_x: 1.50 shortname: 4.54_1.50_hydrogeniodide--thioacetone geometry: NCIA_HB300SPXx10:4.54_150 reference_value: -2.115 group: XH-S tags: "IH-S,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.54 hydrogeniodide ... thioacetone 2.00 curve: 4.54 curve_name: hydrogeniodide ... thioacetone curve_x: 2.00 shortname: 4.54_2.00_hydrogeniodide--thioacetone geometry: NCIA_HB300SPXx10:4.54_200 reference_value: -0.679 group: XH-S tags: "IH-S,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.01 dimethylsulfide ... difluorophosphine 0.80 curve: 5.01 curve_name: dimethylsulfide ... difluorophosphine curve_x: 0.80 shortname: 5.01_0.80_dimethylsulfide--phosphineF2 geometry: NCIA_HB300SPXx10:5.01_080 reference_value: 0.069 group: XH-F tags: "CH-F,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.01 dimethylsulfide ... difluorophosphine 0.85 curve: 5.01 curve_name: dimethylsulfide ... difluorophosphine curve_x: 0.85 shortname: 5.01_0.85_dimethylsulfide--phosphineF2 geometry: NCIA_HB300SPXx10:5.01_085 reference_value: -1.632 group: XH-F tags: "CH-F,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.01 dimethylsulfide ... difluorophosphine 0.90 curve: 5.01 curve_name: dimethylsulfide ... difluorophosphine curve_x: 0.90 shortname: 5.01_0.90_dimethylsulfide--phosphineF2 geometry: NCIA_HB300SPXx10:5.01_090 reference_value: -2.556 group: XH-F tags: "CH-F,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.01 dimethylsulfide ... difluorophosphine 0.95 curve: 5.01 curve_name: dimethylsulfide ... difluorophosphine curve_x: 0.95 shortname: 5.01_0.95_dimethylsulfide--phosphineF2 geometry: NCIA_HB300SPXx10:5.01_095 reference_value: -2.984 group: XH-F tags: "CH-F,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.01 dimethylsulfide ... difluorophosphine 1.00 curve: 5.01 curve_name: dimethylsulfide ... difluorophosphine curve_x: 1.00 shortname: 5.01_1.00_dimethylsulfide--phosphineF2 geometry: NCIA_HB300SPXx10:5.01_100 reference_value: -3.103 group: XH-F tags: "CH-F,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.01 dimethylsulfide ... difluorophosphine 1.05 curve: 5.01 curve_name: dimethylsulfide ... difluorophosphine curve_x: 1.05 shortname: 5.01_1.05_dimethylsulfide--phosphineF2 geometry: NCIA_HB300SPXx10:5.01_105 reference_value: -3.038 group: XH-F tags: "CH-F,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.01 dimethylsulfide ... difluorophosphine 1.10 curve: 5.01 curve_name: dimethylsulfide ... difluorophosphine curve_x: 1.10 shortname: 5.01_1.10_dimethylsulfide--phosphineF2 geometry: NCIA_HB300SPXx10:5.01_110 reference_value: -2.867 group: XH-F tags: "CH-F,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.01 dimethylsulfide ... difluorophosphine 1.25 curve: 5.01 curve_name: dimethylsulfide ... difluorophosphine curve_x: 1.25 shortname: 5.01_1.25_dimethylsulfide--phosphineF2 geometry: NCIA_HB300SPXx10:5.01_125 reference_value: -2.156 group: XH-F tags: "CH-F,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.01 dimethylsulfide ... difluorophosphine 1.50 curve: 5.01 curve_name: dimethylsulfide ... difluorophosphine curve_x: 1.50 shortname: 5.01_1.50_dimethylsulfide--phosphineF2 geometry: NCIA_HB300SPXx10:5.01_150 reference_value: -1.181 group: XH-F tags: "CH-F,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.01 dimethylsulfide ... difluorophosphine 2.00 curve: 5.01 curve_name: dimethylsulfide ... difluorophosphine curve_x: 2.00 shortname: 5.01_2.00_dimethylsulfide--phosphineF2 geometry: NCIA_HB300SPXx10:5.01_200 reference_value: -0.382 group: XH-F tags: "CH-F,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.02 dimethylsulfone ... difluorophosphine 0.80 curve: 5.02 curve_name: dimethylsulfone ... difluorophosphine curve_x: 0.80 shortname: 5.02_0.80_dimethylsulfone--phosphineF2 geometry: NCIA_HB300SPXx10:5.02_080 reference_value: -2.290 group: XH-F tags: "CH-F,scaling0.80,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.02 dimethylsulfone ... difluorophosphine 0.85 curve: 5.02 curve_name: dimethylsulfone ... difluorophosphine curve_x: 0.85 shortname: 5.02_0.85_dimethylsulfone--phosphineF2 geometry: NCIA_HB300SPXx10:5.02_085 reference_value: -4.744 group: XH-F tags: "CH-F,scaling0.85,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.02 dimethylsulfone ... difluorophosphine 0.90 curve: 5.02 curve_name: dimethylsulfone ... difluorophosphine curve_x: 0.90 shortname: 5.02_0.90_dimethylsulfone--phosphineF2 geometry: NCIA_HB300SPXx10:5.02_090 reference_value: -6.138 group: XH-F tags: "CH-F,scaling0.90,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.02 dimethylsulfone ... difluorophosphine 0.95 curve: 5.02 curve_name: dimethylsulfone ... difluorophosphine curve_x: 0.95 shortname: 5.02_0.95_dimethylsulfone--phosphineF2 geometry: NCIA_HB300SPXx10:5.02_095 reference_value: -6.807 group: XH-F tags: "CH-F,scaling0.95,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.02 dimethylsulfone ... difluorophosphine 1.00 curve: 5.02 curve_name: dimethylsulfone ... difluorophosphine curve_x: 1.00 shortname: 5.02_1.00_dimethylsulfone--phosphineF2 geometry: NCIA_HB300SPXx10:5.02_100 reference_value: -6.993 group: XH-F tags: "CH-F,scaling1.00,equilibrium,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.02 dimethylsulfone ... difluorophosphine 1.05 curve: 5.02 curve_name: dimethylsulfone ... difluorophosphine curve_x: 1.05 shortname: 5.02_1.05_dimethylsulfone--phosphineF2 geometry: NCIA_HB300SPXx10:5.02_105 reference_value: -6.866 group: XH-F tags: "CH-F,scaling1.05,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.02 dimethylsulfone ... difluorophosphine 1.10 curve: 5.02 curve_name: dimethylsulfone ... difluorophosphine curve_x: 1.10 shortname: 5.02_1.10_dimethylsulfone--phosphineF2 geometry: NCIA_HB300SPXx10:5.02_110 reference_value: -6.548 group: XH-F tags: "CH-F,scaling1.10,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.02 dimethylsulfone ... difluorophosphine 1.25 curve: 5.02 curve_name: dimethylsulfone ... difluorophosphine curve_x: 1.25 shortname: 5.02_1.25_dimethylsulfone--phosphineF2 geometry: NCIA_HB300SPXx10:5.02_125 reference_value: -5.154 group: XH-F tags: "CH-F,scaling1.25,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.02 dimethylsulfone ... difluorophosphine 1.50 curve: 5.02 curve_name: dimethylsulfone ... difluorophosphine curve_x: 1.50 shortname: 5.02_1.50_dimethylsulfone--phosphineF2 geometry: NCIA_HB300SPXx10:5.02_150 reference_value: -3.065 group: XH-F tags: "CH-F,scaling1.50,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.02 dimethylsulfone ... difluorophosphine 2.00 curve: 5.02 curve_name: dimethylsulfone ... difluorophosphine curve_x: 2.00 shortname: 5.02_2.00_dimethylsulfone--phosphineF2 geometry: NCIA_HB300SPXx10:5.02_200 reference_value: -1.126 group: XH-F tags: "CH-F,scaling2.00,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.03 dimethylsulfoxide ... difluorophosphine 0.80 curve: 5.03 curve_name: dimethylsulfoxide ... difluorophosphine curve_x: 0.80 shortname: 5.03_0.80_dimethylsulfoxide--phosphineF2 geometry: NCIA_HB300SPXx10:5.03_080 reference_value: -2.957 group: XH-F tags: "CH-F,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.03 dimethylsulfoxide ... difluorophosphine 0.85 curve: 5.03 curve_name: dimethylsulfoxide ... difluorophosphine curve_x: 0.85 shortname: 5.03_0.85_dimethylsulfoxide--phosphineF2 geometry: NCIA_HB300SPXx10:5.03_085 reference_value: -6.012 group: XH-F tags: "CH-F,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.03 dimethylsulfoxide ... difluorophosphine 0.90 curve: 5.03 curve_name: dimethylsulfoxide ... difluorophosphine curve_x: 0.90 shortname: 5.03_0.90_dimethylsulfoxide--phosphineF2 geometry: NCIA_HB300SPXx10:5.03_090 reference_value: -7.751 group: XH-F tags: "CH-F,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.03 dimethylsulfoxide ... difluorophosphine 0.95 curve: 5.03 curve_name: dimethylsulfoxide ... difluorophosphine curve_x: 0.95 shortname: 5.03_0.95_dimethylsulfoxide--phosphineF2 geometry: NCIA_HB300SPXx10:5.03_095 reference_value: -8.584 group: XH-F tags: "CH-F,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.03 dimethylsulfoxide ... difluorophosphine 1.00 curve: 5.03 curve_name: dimethylsulfoxide ... difluorophosphine curve_x: 1.00 shortname: 5.03_1.00_dimethylsulfoxide--phosphineF2 geometry: NCIA_HB300SPXx10:5.03_100 reference_value: -8.808 group: XH-F tags: "CH-F,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.03 dimethylsulfoxide ... difluorophosphine 1.05 curve: 5.03 curve_name: dimethylsulfoxide ... difluorophosphine curve_x: 1.05 shortname: 5.03_1.05_dimethylsulfoxide--phosphineF2 geometry: NCIA_HB300SPXx10:5.03_105 reference_value: -8.638 group: XH-F tags: "CH-F,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.03 dimethylsulfoxide ... difluorophosphine 1.10 curve: 5.03 curve_name: dimethylsulfoxide ... difluorophosphine curve_x: 1.10 shortname: 5.03_1.10_dimethylsulfoxide--phosphineF2 geometry: NCIA_HB300SPXx10:5.03_110 reference_value: -8.227 group: XH-F tags: "CH-F,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.03 dimethylsulfoxide ... difluorophosphine 1.25 curve: 5.03 curve_name: dimethylsulfoxide ... difluorophosphine curve_x: 1.25 shortname: 5.03_1.25_dimethylsulfoxide--phosphineF2 geometry: NCIA_HB300SPXx10:5.03_125 reference_value: -6.442 group: XH-F tags: "CH-F,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.03 dimethylsulfoxide ... difluorophosphine 1.50 curve: 5.03 curve_name: dimethylsulfoxide ... difluorophosphine curve_x: 1.50 shortname: 5.03_1.50_dimethylsulfoxide--phosphineF2 geometry: NCIA_HB300SPXx10:5.03_150 reference_value: -3.786 group: XH-F tags: "CH-F,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.03 dimethylsulfoxide ... difluorophosphine 2.00 curve: 5.03 curve_name: dimethylsulfoxide ... difluorophosphine curve_x: 2.00 shortname: 5.03_2.00_dimethylsulfoxide--phosphineF2 geometry: NCIA_HB300SPXx10:5.03_200 reference_value: -1.347 group: XH-F tags: "CH-F,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.04 ethyne ... methylfluoride 0.80 curve: 5.04 curve_name: ethyne ... methylfluoride curve_x: 0.80 shortname: 5.04_0.80_ethyne--methylfluoride geometry: NCIA_HB300SPXx10:5.04_080 reference_value: 0.046 group: XH-F tags: "CH-F,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.04 ethyne ... methylfluoride 0.85 curve: 5.04 curve_name: ethyne ... methylfluoride curve_x: 0.85 shortname: 5.04_0.85_ethyne--methylfluoride geometry: NCIA_HB300SPXx10:5.04_085 reference_value: -1.304 group: XH-F tags: "CH-F,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.04 ethyne ... methylfluoride 0.90 curve: 5.04 curve_name: ethyne ... methylfluoride curve_x: 0.90 shortname: 5.04_0.90_ethyne--methylfluoride geometry: NCIA_HB300SPXx10:5.04_090 reference_value: -2.027 group: XH-F tags: "CH-F,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.04 ethyne ... methylfluoride 0.95 curve: 5.04 curve_name: ethyne ... methylfluoride curve_x: 0.95 shortname: 5.04_0.95_ethyne--methylfluoride geometry: NCIA_HB300SPXx10:5.04_095 reference_value: -2.352 group: XH-F tags: "CH-F,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.04 ethyne ... methylfluoride 1.00 curve: 5.04 curve_name: ethyne ... methylfluoride curve_x: 1.00 shortname: 5.04_1.00_ethyne--methylfluoride geometry: NCIA_HB300SPXx10:5.04_100 reference_value: -2.435 group: XH-F tags: "CH-F,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.04 ethyne ... methylfluoride 1.05 curve: 5.04 curve_name: ethyne ... methylfluoride curve_x: 1.05 shortname: 5.04_1.05_ethyne--methylfluoride geometry: NCIA_HB300SPXx10:5.04_105 reference_value: -2.374 group: XH-F tags: "CH-F,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.04 ethyne ... methylfluoride 1.10 curve: 5.04 curve_name: ethyne ... methylfluoride curve_x: 1.10 shortname: 5.04_1.10_ethyne--methylfluoride geometry: NCIA_HB300SPXx10:5.04_110 reference_value: -2.234 group: XH-F tags: "CH-F,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.04 ethyne ... methylfluoride 1.25 curve: 5.04 curve_name: ethyne ... methylfluoride curve_x: 1.25 shortname: 5.04_1.25_ethyne--methylfluoride geometry: NCIA_HB300SPXx10:5.04_125 reference_value: -1.681 group: XH-F tags: "CH-F,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.04 ethyne ... methylfluoride 1.50 curve: 5.04 curve_name: ethyne ... methylfluoride curve_x: 1.50 shortname: 5.04_1.50_ethyne--methylfluoride geometry: NCIA_HB300SPXx10:5.04_150 reference_value: -0.952 group: XH-F tags: "CH-F,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.04 ethyne ... methylfluoride 2.00 curve: 5.04 curve_name: ethyne ... methylfluoride curve_x: 2.00 shortname: 5.04_2.00_ethyne--methylfluoride geometry: NCIA_HB300SPXx10:5.04_200 reference_value: -0.343 group: XH-F tags: "CH-F,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.05 methane ... methylfluoride 0.80 curve: 5.05 curve_name: methane ... methylfluoride curve_x: 0.80 shortname: 5.05_0.80_methane--methylfluoride geometry: NCIA_HB300SPXx10:5.05_080 reference_value: 0.465 group: XH-F tags: "CH-F,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.05 methane ... methylfluoride 0.85 curve: 5.05 curve_name: methane ... methylfluoride curve_x: 0.85 shortname: 5.05_0.85_methane--methylfluoride geometry: NCIA_HB300SPXx10:5.05_085 reference_value: -0.322 group: XH-F tags: "CH-F,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.05 methane ... methylfluoride 0.90 curve: 5.05 curve_name: methane ... methylfluoride curve_x: 0.90 shortname: 5.05_0.90_methane--methylfluoride geometry: NCIA_HB300SPXx10:5.05_090 reference_value: -0.713 group: XH-F tags: "CH-F,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.05 methane ... methylfluoride 0.95 curve: 5.05 curve_name: methane ... methylfluoride curve_x: 0.95 shortname: 5.05_0.95_methane--methylfluoride geometry: NCIA_HB300SPXx10:5.05_095 reference_value: -0.870 group: XH-F tags: "CH-F,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.05 methane ... methylfluoride 1.00 curve: 5.05 curve_name: methane ... methylfluoride curve_x: 1.00 shortname: 5.05_1.00_methane--methylfluoride geometry: NCIA_HB300SPXx10:5.05_100 reference_value: -0.895 group: XH-F tags: "CH-F,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.05 methane ... methylfluoride 1.05 curve: 5.05 curve_name: methane ... methylfluoride curve_x: 1.05 shortname: 5.05_1.05_methane--methylfluoride geometry: NCIA_HB300SPXx10:5.05_105 reference_value: -0.850 group: XH-F tags: "CH-F,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.05 methane ... methylfluoride 1.10 curve: 5.05 curve_name: methane ... methylfluoride curve_x: 1.10 shortname: 5.05_1.10_methane--methylfluoride geometry: NCIA_HB300SPXx10:5.05_110 reference_value: -0.772 group: XH-F tags: "CH-F,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.05 methane ... methylfluoride 1.25 curve: 5.05 curve_name: methane ... methylfluoride curve_x: 1.25 shortname: 5.05_1.25_methane--methylfluoride geometry: NCIA_HB300SPXx10:5.05_125 reference_value: -0.511 group: XH-F tags: "CH-F,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.05 methane ... methylfluoride 1.50 curve: 5.05 curve_name: methane ... methylfluoride curve_x: 1.50 shortname: 5.05_1.50_methane--methylfluoride geometry: NCIA_HB300SPXx10:5.05_150 reference_value: -0.230 group: XH-F tags: "CH-F,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.05 methane ... methylfluoride 2.00 curve: 5.05 curve_name: methane ... methylfluoride curve_x: 2.00 shortname: 5.05_2.00_methane--methylfluoride geometry: NCIA_HB300SPXx10:5.05_200 reference_value: -0.055 group: XH-F tags: "CH-F,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.06 methanethiol ... methylfluoride 0.80 curve: 5.06 curve_name: methanethiol ... methylfluoride curve_x: 0.80 shortname: 5.06_0.80_methanethiol--methylfluoride geometry: NCIA_HB300SPXx10:5.06_080 reference_value: -0.580 group: XH-F tags: "CH-F,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.06 methanethiol ... methylfluoride 0.85 curve: 5.06 curve_name: methanethiol ... methylfluoride curve_x: 0.85 shortname: 5.06_0.85_methanethiol--methylfluoride geometry: NCIA_HB300SPXx10:5.06_085 reference_value: -1.706 group: XH-F tags: "CH-F,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.06 methanethiol ... methylfluoride 0.90 curve: 5.06 curve_name: methanethiol ... methylfluoride curve_x: 0.90 shortname: 5.06_0.90_methanethiol--methylfluoride geometry: NCIA_HB300SPXx10:5.06_090 reference_value: -2.307 group: XH-F tags: "CH-F,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.06 methanethiol ... methylfluoride 0.95 curve: 5.06 curve_name: methanethiol ... methylfluoride curve_x: 0.95 shortname: 5.06_0.95_methanethiol--methylfluoride geometry: NCIA_HB300SPXx10:5.06_095 reference_value: -2.573 group: XH-F tags: "CH-F,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.06 methanethiol ... methylfluoride 1.00 curve: 5.06 curve_name: methanethiol ... methylfluoride curve_x: 1.00 shortname: 5.06_1.00_methanethiol--methylfluoride geometry: NCIA_HB300SPXx10:5.06_100 reference_value: -2.629 group: XH-F tags: "CH-F,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.06 methanethiol ... methylfluoride 1.05 curve: 5.06 curve_name: methanethiol ... methylfluoride curve_x: 1.05 shortname: 5.06_1.05_methanethiol--methylfluoride geometry: NCIA_HB300SPXx10:5.06_105 reference_value: -2.560 group: XH-F tags: "CH-F,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.06 methanethiol ... methylfluoride 1.10 curve: 5.06 curve_name: methanethiol ... methylfluoride curve_x: 1.10 shortname: 5.06_1.10_methanethiol--methylfluoride geometry: NCIA_HB300SPXx10:5.06_110 reference_value: -2.419 group: XH-F tags: "CH-F,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.06 methanethiol ... methylfluoride 1.25 curve: 5.06 curve_name: methanethiol ... methylfluoride curve_x: 1.25 shortname: 5.06_1.25_methanethiol--methylfluoride geometry: NCIA_HB300SPXx10:5.06_125 reference_value: -1.859 group: XH-F tags: "CH-F,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.06 methanethiol ... methylfluoride 1.50 curve: 5.06 curve_name: methanethiol ... methylfluoride curve_x: 1.50 shortname: 5.06_1.50_methanethiol--methylfluoride geometry: NCIA_HB300SPXx10:5.06_150 reference_value: -1.080 group: XH-F tags: "CH-F,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.06 methanethiol ... methylfluoride 2.00 curve: 5.06 curve_name: methanethiol ... methylfluoride curve_x: 2.00 shortname: 5.06_2.00_methanethiol--methylfluoride geometry: NCIA_HB300SPXx10:5.06_200 reference_value: -0.390 group: XH-F tags: "CH-F,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.07 methanethiol ... difluorophosphine 0.80 curve: 5.07 curve_name: methanethiol ... difluorophosphine curve_x: 0.80 shortname: 5.07_0.80_methanethiol--phosphineF2 geometry: NCIA_HB300SPXx10:5.07_080 reference_value: 0.037 group: XH-F tags: "CH-F,scaling0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.07 methanethiol ... difluorophosphine 0.85 curve: 5.07 curve_name: methanethiol ... difluorophosphine curve_x: 0.85 shortname: 5.07_0.85_methanethiol--phosphineF2 geometry: NCIA_HB300SPXx10:5.07_085 reference_value: -2.450 group: XH-F tags: "CH-F,scaling0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.07 methanethiol ... difluorophosphine 0.90 curve: 5.07 curve_name: methanethiol ... difluorophosphine curve_x: 0.90 shortname: 5.07_0.90_methanethiol--phosphineF2 geometry: NCIA_HB300SPXx10:5.07_090 reference_value: -3.779 group: XH-F tags: "CH-F,scaling0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.07 methanethiol ... difluorophosphine 0.95 curve: 5.07 curve_name: methanethiol ... difluorophosphine curve_x: 0.95 shortname: 5.07_0.95_methanethiol--phosphineF2 geometry: NCIA_HB300SPXx10:5.07_095 reference_value: -4.373 group: XH-F tags: "CH-F,scaling0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.07 methanethiol ... difluorophosphine 1.00 curve: 5.07 curve_name: methanethiol ... difluorophosphine curve_x: 1.00 shortname: 5.07_1.00_methanethiol--phosphineF2 geometry: NCIA_HB300SPXx10:5.07_100 reference_value: -4.514 group: XH-F tags: "CH-F,scaling1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.07 methanethiol ... difluorophosphine 1.05 curve: 5.07 curve_name: methanethiol ... difluorophosphine curve_x: 1.05 shortname: 5.07_1.05_methanethiol--phosphineF2 geometry: NCIA_HB300SPXx10:5.07_105 reference_value: -4.389 group: XH-F tags: "CH-F,scaling1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.07 methanethiol ... difluorophosphine 1.10 curve: 5.07 curve_name: methanethiol ... difluorophosphine curve_x: 1.10 shortname: 5.07_1.10_methanethiol--phosphineF2 geometry: NCIA_HB300SPXx10:5.07_110 reference_value: -4.116 group: XH-F tags: "CH-F,scaling1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.07 methanethiol ... difluorophosphine 1.25 curve: 5.07 curve_name: methanethiol ... difluorophosphine curve_x: 1.25 shortname: 5.07_1.25_methanethiol--phosphineF2 geometry: NCIA_HB300SPXx10:5.07_125 reference_value: -3.040 group: XH-F tags: "CH-F,scaling1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.07 methanethiol ... difluorophosphine 1.50 curve: 5.07 curve_name: methanethiol ... difluorophosphine curve_x: 1.50 shortname: 5.07_1.50_methanethiol--phosphineF2 geometry: NCIA_HB300SPXx10:5.07_150 reference_value: -1.607 group: XH-F tags: "CH-F,scaling1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.07 methanethiol ... difluorophosphine 2.00 curve: 5.07 curve_name: methanethiol ... difluorophosphine curve_x: 2.00 shortname: 5.07_2.00_methanethiol--phosphineF2 geometry: NCIA_HB300SPXx10:5.07_200 reference_value: -0.465 group: XH-F tags: "CH-F,scaling2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.08 methylcyanate ... difluorophosphine 0.80 curve: 5.08 curve_name: methylcyanate ... difluorophosphine curve_x: 0.80 shortname: 5.08_0.80_methylcyanate--phosphineF2 geometry: NCIA_HB300SPXx10:5.08_080 reference_value: -2.384 group: XH-F tags: "CH-F,scaling0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.08 methylcyanate ... difluorophosphine 0.85 curve: 5.08 curve_name: methylcyanate ... difluorophosphine curve_x: 0.85 shortname: 5.08_0.85_methylcyanate--phosphineF2 geometry: NCIA_HB300SPXx10:5.08_085 reference_value: -4.100 group: XH-F tags: "CH-F,scaling0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.08 methylcyanate ... difluorophosphine 0.90 curve: 5.08 curve_name: methylcyanate ... difluorophosphine curve_x: 0.90 shortname: 5.08_0.90_methylcyanate--phosphineF2 geometry: NCIA_HB300SPXx10:5.08_090 reference_value: -5.053 group: XH-F tags: "CH-F,scaling0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.08 methylcyanate ... difluorophosphine 0.95 curve: 5.08 curve_name: methylcyanate ... difluorophosphine curve_x: 0.95 shortname: 5.08_0.95_methylcyanate--phosphineF2 geometry: NCIA_HB300SPXx10:5.08_095 reference_value: -5.496 group: XH-F tags: "CH-F,scaling0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.08 methylcyanate ... difluorophosphine 1.00 curve: 5.08 curve_name: methylcyanate ... difluorophosphine curve_x: 1.00 shortname: 5.08_1.00_methylcyanate--phosphineF2 geometry: NCIA_HB300SPXx10:5.08_100 reference_value: -5.603 group: XH-F tags: "CH-F,scaling1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.08 methylcyanate ... difluorophosphine 1.05 curve: 5.08 curve_name: methylcyanate ... difluorophosphine curve_x: 1.05 shortname: 5.08_1.05_methylcyanate--phosphineF2 geometry: NCIA_HB300SPXx10:5.08_105 reference_value: -5.492 group: XH-F tags: "CH-F,scaling1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.08 methylcyanate ... difluorophosphine 1.10 curve: 5.08 curve_name: methylcyanate ... difluorophosphine curve_x: 1.10 shortname: 5.08_1.10_methylcyanate--phosphineF2 geometry: NCIA_HB300SPXx10:5.08_110 reference_value: -5.250 group: XH-F tags: "CH-F,scaling1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.08 methylcyanate ... difluorophosphine 1.25 curve: 5.08 curve_name: methylcyanate ... difluorophosphine curve_x: 1.25 shortname: 5.08_1.25_methylcyanate--phosphineF2 geometry: NCIA_HB300SPXx10:5.08_125 reference_value: -4.210 group: XH-F tags: "CH-F,scaling1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.08 methylcyanate ... difluorophosphine 1.50 curve: 5.08 curve_name: methylcyanate ... difluorophosphine curve_x: 1.50 shortname: 5.08_1.50_methylcyanate--phosphineF2 geometry: NCIA_HB300SPXx10:5.08_150 reference_value: -2.594 group: XH-F tags: "CH-F,scaling1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.08 methylcyanate ... difluorophosphine 2.00 curve: 5.08 curve_name: methylcyanate ... difluorophosphine curve_x: 2.00 shortname: 5.08_2.00_methylcyanate--phosphineF2 geometry: NCIA_HB300SPXx10:5.08_200 reference_value: -0.963 group: XH-F tags: "CH-F,scaling2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.09 nitromethane ... difluorophosphine 0.80 curve: 5.09 curve_name: nitromethane ... difluorophosphine curve_x: 0.80 shortname: 5.09_0.80_nitromethane--phosphineF2 geometry: NCIA_HB300SPXx10:5.09_080 reference_value: -1.110 group: XH-F tags: "CH-F,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.09 nitromethane ... difluorophosphine 0.85 curve: 5.09 curve_name: nitromethane ... difluorophosphine curve_x: 0.85 shortname: 5.09_0.85_nitromethane--phosphineF2 geometry: NCIA_HB300SPXx10:5.09_085 reference_value: -3.168 group: XH-F tags: "CH-F,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.09 nitromethane ... difluorophosphine 0.90 curve: 5.09 curve_name: nitromethane ... difluorophosphine curve_x: 0.90 shortname: 5.09_0.90_nitromethane--phosphineF2 geometry: NCIA_HB300SPXx10:5.09_090 reference_value: -4.216 group: XH-F tags: "CH-F,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.09 nitromethane ... difluorophosphine 0.95 curve: 5.09 curve_name: nitromethane ... difluorophosphine curve_x: 0.95 shortname: 5.09_0.95_nitromethane--phosphineF2 geometry: NCIA_HB300SPXx10:5.09_095 reference_value: -4.629 group: XH-F tags: "CH-F,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.09 nitromethane ... difluorophosphine 1.00 curve: 5.09 curve_name: nitromethane ... difluorophosphine curve_x: 1.00 shortname: 5.09_1.00_nitromethane--phosphineF2 geometry: NCIA_HB300SPXx10:5.09_100 reference_value: -4.657 group: XH-F tags: "CH-F,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.09 nitromethane ... difluorophosphine 1.05 curve: 5.09 curve_name: nitromethane ... difluorophosphine curve_x: 1.05 shortname: 5.09_1.05_nitromethane--phosphineF2 geometry: NCIA_HB300SPXx10:5.09_105 reference_value: -4.463 group: XH-F tags: "CH-F,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.09 nitromethane ... difluorophosphine 1.10 curve: 5.09 curve_name: nitromethane ... difluorophosphine curve_x: 1.10 shortname: 5.09_1.10_nitromethane--phosphineF2 geometry: NCIA_HB300SPXx10:5.09_110 reference_value: -4.152 group: XH-F tags: "CH-F,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.09 nitromethane ... difluorophosphine 1.25 curve: 5.09 curve_name: nitromethane ... difluorophosphine curve_x: 1.25 shortname: 5.09_1.25_nitromethane--phosphineF2 geometry: NCIA_HB300SPXx10:5.09_125 reference_value: -3.066 group: XH-F tags: "CH-F,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.09 nitromethane ... difluorophosphine 1.50 curve: 5.09 curve_name: nitromethane ... difluorophosphine curve_x: 1.50 shortname: 5.09_1.50_nitromethane--phosphineF2 geometry: NCIA_HB300SPXx10:5.09_150 reference_value: -1.713 group: XH-F tags: "CH-F,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.09 nitromethane ... difluorophosphine 2.00 curve: 5.09 curve_name: nitromethane ... difluorophosphine curve_x: 2.00 shortname: 5.09_2.00_nitromethane--phosphineF2 geometry: NCIA_HB300SPXx10:5.09_200 reference_value: -0.616 group: XH-F tags: "CH-F,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.10 phosphaalkene ... difluorophosphine 0.80 curve: 5.10 curve_name: phosphaalkene ... difluorophosphine curve_x: 0.80 shortname: 5.10_0.80_phosphaalkene--phosphineF2 geometry: NCIA_HB300SPXx10:5.10_080 reference_value: -0.711 group: XH-F tags: "CH-F,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.10 phosphaalkene ... difluorophosphine 0.85 curve: 5.10 curve_name: phosphaalkene ... difluorophosphine curve_x: 0.85 shortname: 5.10_0.85_phosphaalkene--phosphineF2 geometry: NCIA_HB300SPXx10:5.10_085 reference_value: -2.905 group: XH-F tags: "CH-F,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.10 phosphaalkene ... difluorophosphine 0.90 curve: 5.10 curve_name: phosphaalkene ... difluorophosphine curve_x: 0.90 shortname: 5.10_0.90_phosphaalkene--phosphineF2 geometry: NCIA_HB300SPXx10:5.10_090 reference_value: -4.147 group: XH-F tags: "CH-F,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.10 phosphaalkene ... difluorophosphine 0.95 curve: 5.10 curve_name: phosphaalkene ... difluorophosphine curve_x: 0.95 shortname: 5.10_0.95_phosphaalkene--phosphineF2 geometry: NCIA_HB300SPXx10:5.10_095 reference_value: -4.754 group: XH-F tags: "CH-F,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.10 phosphaalkene ... difluorophosphine 1.00 curve: 5.10 curve_name: phosphaalkene ... difluorophosphine curve_x: 1.00 shortname: 5.10_1.00_phosphaalkene--phosphineF2 geometry: NCIA_HB300SPXx10:5.10_100 reference_value: -4.946 group: XH-F tags: "CH-F,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.10 phosphaalkene ... difluorophosphine 1.05 curve: 5.10 curve_name: phosphaalkene ... difluorophosphine curve_x: 1.05 shortname: 5.10_1.05_phosphaalkene--phosphineF2 geometry: NCIA_HB300SPXx10:5.10_105 reference_value: -4.877 group: XH-F tags: "CH-F,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.10 phosphaalkene ... difluorophosphine 1.10 curve: 5.10 curve_name: phosphaalkene ... difluorophosphine curve_x: 1.10 shortname: 5.10_1.10_phosphaalkene--phosphineF2 geometry: NCIA_HB300SPXx10:5.10_110 reference_value: -4.651 group: XH-F tags: "CH-F,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.10 phosphaalkene ... difluorophosphine 1.25 curve: 5.10 curve_name: phosphaalkene ... difluorophosphine curve_x: 1.25 shortname: 5.10_1.25_phosphaalkene--phosphineF2 geometry: NCIA_HB300SPXx10:5.10_125 reference_value: -3.616 group: XH-F tags: "CH-F,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.10 phosphaalkene ... difluorophosphine 1.50 curve: 5.10 curve_name: phosphaalkene ... difluorophosphine curve_x: 1.50 shortname: 5.10_1.50_phosphaalkene--phosphineF2 geometry: NCIA_HB300SPXx10:5.10_150 reference_value: -2.044 group: XH-F tags: "CH-F,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.10 phosphaalkene ... difluorophosphine 2.00 curve: 5.10 curve_name: phosphaalkene ... difluorophosphine curve_x: 2.00 shortname: 5.10_2.00_phosphaalkene--phosphineF2 geometry: NCIA_HB300SPXx10:5.10_200 reference_value: -0.608 group: XH-F tags: "CH-F,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.11 thioacetone ... difluorophosphine 0.80 curve: 5.11 curve_name: thioacetone ... difluorophosphine curve_x: 0.80 shortname: 5.11_0.80_thioacetone--phosphineF2 geometry: NCIA_HB300SPXx10:5.11_080 reference_value: -0.148 group: XH-F tags: "CH-F,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.11 thioacetone ... difluorophosphine 0.85 curve: 5.11 curve_name: thioacetone ... difluorophosphine curve_x: 0.85 shortname: 5.11_0.85_thioacetone--phosphineF2 geometry: NCIA_HB300SPXx10:5.11_085 reference_value: -2.357 group: XH-F tags: "CH-F,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.11 thioacetone ... difluorophosphine 0.90 curve: 5.11 curve_name: thioacetone ... difluorophosphine curve_x: 0.90 shortname: 5.11_0.90_thioacetone--phosphineF2 geometry: NCIA_HB300SPXx10:5.11_090 reference_value: -3.608 group: XH-F tags: "CH-F,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.11 thioacetone ... difluorophosphine 0.95 curve: 5.11 curve_name: thioacetone ... difluorophosphine curve_x: 0.95 shortname: 5.11_0.95_thioacetone--phosphineF2 geometry: NCIA_HB300SPXx10:5.11_095 reference_value: -4.226 group: XH-F tags: "CH-F,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.11 thioacetone ... difluorophosphine 1.00 curve: 5.11 curve_name: thioacetone ... difluorophosphine curve_x: 1.00 shortname: 5.11_1.00_thioacetone--phosphineF2 geometry: NCIA_HB300SPXx10:5.11_100 reference_value: -4.438 group: XH-F tags: "CH-F,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.11 thioacetone ... difluorophosphine 1.05 curve: 5.11 curve_name: thioacetone ... difluorophosphine curve_x: 1.05 shortname: 5.11_1.05_thioacetone--phosphineF2 geometry: NCIA_HB300SPXx10:5.11_105 reference_value: -4.396 group: XH-F tags: "CH-F,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.11 thioacetone ... difluorophosphine 1.10 curve: 5.11 curve_name: thioacetone ... difluorophosphine curve_x: 1.10 shortname: 5.11_1.10_thioacetone--phosphineF2 geometry: NCIA_HB300SPXx10:5.11_110 reference_value: -4.204 group: XH-F tags: "CH-F,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.11 thioacetone ... difluorophosphine 1.25 curve: 5.11 curve_name: thioacetone ... difluorophosphine curve_x: 1.25 shortname: 5.11_1.25_thioacetone--phosphineF2 geometry: NCIA_HB300SPXx10:5.11_125 reference_value: -3.291 group: XH-F tags: "CH-F,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.11 thioacetone ... difluorophosphine 1.50 curve: 5.11 curve_name: thioacetone ... difluorophosphine curve_x: 1.50 shortname: 5.11_1.50_thioacetone--phosphineF2 geometry: NCIA_HB300SPXx10:5.11_150 reference_value: -1.903 group: XH-F tags: "CH-F,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.11 thioacetone ... difluorophosphine 2.00 curve: 5.11 curve_name: thioacetone ... difluorophosphine curve_x: 2.00 shortname: 5.11_2.00_thioacetone--phosphineF2 geometry: NCIA_HB300SPXx10:5.11_200 reference_value: -0.636 group: XH-F tags: "CH-F,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.12 trimethylphosphite ... difluorophosphine 0.80 curve: 5.12 curve_name: trimethylphosphite ... difluorophosphine curve_x: 0.80 shortname: 5.12_0.80_trimethylphosphite--phosphineF2 geometry: NCIA_HB300SPXx10:5.12_080 reference_value: -0.676 group: XH-F tags: "CH-F,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.12 trimethylphosphite ... difluorophosphine 0.85 curve: 5.12 curve_name: trimethylphosphite ... difluorophosphine curve_x: 0.85 shortname: 5.12_0.85_trimethylphosphite--phosphineF2 geometry: NCIA_HB300SPXx10:5.12_085 reference_value: -2.751 group: XH-F tags: "CH-F,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.12 trimethylphosphite ... difluorophosphine 0.90 curve: 5.12 curve_name: trimethylphosphite ... difluorophosphine curve_x: 0.90 shortname: 5.12_0.90_trimethylphosphite--phosphineF2 geometry: NCIA_HB300SPXx10:5.12_090 reference_value: -3.969 group: XH-F tags: "CH-F,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.12 trimethylphosphite ... difluorophosphine 0.95 curve: 5.12 curve_name: trimethylphosphite ... difluorophosphine curve_x: 0.95 shortname: 5.12_0.95_trimethylphosphite--phosphineF2 geometry: NCIA_HB300SPXx10:5.12_095 reference_value: -4.606 group: XH-F tags: "CH-F,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.12 trimethylphosphite ... difluorophosphine 1.00 curve: 5.12 curve_name: trimethylphosphite ... difluorophosphine curve_x: 1.00 shortname: 5.12_1.00_trimethylphosphite--phosphineF2 geometry: NCIA_HB300SPXx10:5.12_100 reference_value: -4.853 group: XH-F tags: "CH-F,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.12 trimethylphosphite ... difluorophosphine 1.05 curve: 5.12 curve_name: trimethylphosphite ... difluorophosphine curve_x: 1.05 shortname: 5.12_1.05_trimethylphosphite--phosphineF2 geometry: NCIA_HB300SPXx10:5.12_105 reference_value: -4.843 group: XH-F tags: "CH-F,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.12 trimethylphosphite ... difluorophosphine 1.10 curve: 5.12 curve_name: trimethylphosphite ... difluorophosphine curve_x: 1.10 shortname: 5.12_1.10_trimethylphosphite--phosphineF2 geometry: NCIA_HB300SPXx10:5.12_110 reference_value: -4.668 group: XH-F tags: "CH-F,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.12 trimethylphosphite ... difluorophosphine 1.25 curve: 5.12 curve_name: trimethylphosphite ... difluorophosphine curve_x: 1.25 shortname: 5.12_1.25_trimethylphosphite--phosphineF2 geometry: NCIA_HB300SPXx10:5.12_125 reference_value: -3.709 group: XH-F tags: "CH-F,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.12 trimethylphosphite ... difluorophosphine 1.50 curve: 5.12 curve_name: trimethylphosphite ... difluorophosphine curve_x: 1.50 shortname: 5.12_1.50_trimethylphosphite--phosphineF2 geometry: NCIA_HB300SPXx10:5.12_150 reference_value: -2.092 group: XH-F tags: "CH-F,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.12 trimethylphosphite ... difluorophosphine 2.00 curve: 5.12 curve_name: trimethylphosphite ... difluorophosphine curve_x: 2.00 shortname: 5.12_2.00_trimethylphosphite--phosphineF2 geometry: NCIA_HB300SPXx10:5.12_200 reference_value: -0.556 group: XH-F tags: "CH-F,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.13 acetamide ... difluorophosphine 0.80 curve: 5.13 curve_name: acetamide ... difluorophosphine curve_x: 0.80 shortname: 5.13_0.80_acetamide--phosphineF2 geometry: NCIA_HB300SPXx10:5.13_080 reference_value: -3.157 group: XH-F tags: "NH-F,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.13 acetamide ... difluorophosphine 0.85 curve: 5.13 curve_name: acetamide ... difluorophosphine curve_x: 0.85 shortname: 5.13_0.85_acetamide--phosphineF2 geometry: NCIA_HB300SPXx10:5.13_085 reference_value: -6.215 group: XH-F tags: "NH-F,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.13 acetamide ... difluorophosphine 0.90 curve: 5.13 curve_name: acetamide ... difluorophosphine curve_x: 0.90 shortname: 5.13_0.90_acetamide--phosphineF2 geometry: NCIA_HB300SPXx10:5.13_090 reference_value: -7.903 group: XH-F tags: "NH-F,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.13 acetamide ... difluorophosphine 0.95 curve: 5.13 curve_name: acetamide ... difluorophosphine curve_x: 0.95 shortname: 5.13_0.95_acetamide--phosphineF2 geometry: NCIA_HB300SPXx10:5.13_095 reference_value: -8.680 group: XH-F tags: "NH-F,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.13 acetamide ... difluorophosphine 1.00 curve: 5.13 curve_name: acetamide ... difluorophosphine curve_x: 1.00 shortname: 5.13_1.00_acetamide--phosphineF2 geometry: NCIA_HB300SPXx10:5.13_100 reference_value: -8.868 group: XH-F tags: "NH-F,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.13 acetamide ... difluorophosphine 1.05 curve: 5.13 curve_name: acetamide ... difluorophosphine curve_x: 1.05 shortname: 5.13_1.05_acetamide--phosphineF2 geometry: NCIA_HB300SPXx10:5.13_105 reference_value: -8.684 group: XH-F tags: "NH-F,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.13 acetamide ... difluorophosphine 1.10 curve: 5.13 curve_name: acetamide ... difluorophosphine curve_x: 1.10 shortname: 5.13_1.10_acetamide--phosphineF2 geometry: NCIA_HB300SPXx10:5.13_110 reference_value: -8.277 group: XH-F tags: "NH-F,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.13 acetamide ... difluorophosphine 1.25 curve: 5.13 curve_name: acetamide ... difluorophosphine curve_x: 1.25 shortname: 5.13_1.25_acetamide--phosphineF2 geometry: NCIA_HB300SPXx10:5.13_125 reference_value: -6.569 group: XH-F tags: "NH-F,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.13 acetamide ... difluorophosphine 1.50 curve: 5.13 curve_name: acetamide ... difluorophosphine curve_x: 1.50 shortname: 5.13_1.50_acetamide--phosphineF2 geometry: NCIA_HB300SPXx10:5.13_150 reference_value: -4.017 group: XH-F tags: "NH-F,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.13 acetamide ... difluorophosphine 2.00 curve: 5.13 curve_name: acetamide ... difluorophosphine curve_x: 2.00 shortname: 5.13_2.00_acetamide--phosphineF2 geometry: NCIA_HB300SPXx10:5.13_200 reference_value: -1.542 group: XH-F tags: "NH-F,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.14 ammonia ... methylfluoride 0.80 curve: 5.14 curve_name: ammonia ... methylfluoride curve_x: 0.80 shortname: 5.14_0.80_ammonia--methylfluoride geometry: NCIA_HB300SPXx10:5.14_080 reference_value: -0.300 group: XH-F tags: "NH-F,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.14 ammonia ... methylfluoride 0.85 curve: 5.14 curve_name: ammonia ... methylfluoride curve_x: 0.85 shortname: 5.14_0.85_ammonia--methylfluoride geometry: NCIA_HB300SPXx10:5.14_085 reference_value: -1.820 group: XH-F tags: "NH-F,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.14 ammonia ... methylfluoride 0.90 curve: 5.14 curve_name: ammonia ... methylfluoride curve_x: 0.90 shortname: 5.14_0.90_ammonia--methylfluoride geometry: NCIA_HB300SPXx10:5.14_090 reference_value: -2.618 group: XH-F tags: "NH-F,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.14 ammonia ... methylfluoride 0.95 curve: 5.14 curve_name: ammonia ... methylfluoride curve_x: 0.95 shortname: 5.14_0.95_ammonia--methylfluoride geometry: NCIA_HB300SPXx10:5.14_095 reference_value: -2.965 group: XH-F tags: "NH-F,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.14 ammonia ... methylfluoride 1.00 curve: 5.14 curve_name: ammonia ... methylfluoride curve_x: 1.00 shortname: 5.14_1.00_ammonia--methylfluoride geometry: NCIA_HB300SPXx10:5.14_100 reference_value: -3.033 group: XH-F tags: "NH-F,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.14 ammonia ... methylfluoride 1.05 curve: 5.14 curve_name: ammonia ... methylfluoride curve_x: 1.05 shortname: 5.14_1.05_ammonia--methylfluoride geometry: NCIA_HB300SPXx10:5.14_105 reference_value: -2.940 group: XH-F tags: "NH-F,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.14 ammonia ... methylfluoride 1.10 curve: 5.14 curve_name: ammonia ... methylfluoride curve_x: 1.10 shortname: 5.14_1.10_ammonia--methylfluoride geometry: NCIA_HB300SPXx10:5.14_110 reference_value: -2.760 group: XH-F tags: "NH-F,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.14 ammonia ... methylfluoride 1.25 curve: 5.14 curve_name: ammonia ... methylfluoride curve_x: 1.25 shortname: 5.14_1.25_ammonia--methylfluoride geometry: NCIA_HB300SPXx10:5.14_125 reference_value: -2.075 group: XH-F tags: "NH-F,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.14 ammonia ... methylfluoride 1.50 curve: 5.14 curve_name: ammonia ... methylfluoride curve_x: 1.50 shortname: 5.14_1.50_ammonia--methylfluoride geometry: NCIA_HB300SPXx10:5.14_150 reference_value: -1.183 group: XH-F tags: "NH-F,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.14 ammonia ... methylfluoride 2.00 curve: 5.14 curve_name: ammonia ... methylfluoride curve_x: 2.00 shortname: 5.14_2.00_ammonia--methylfluoride geometry: NCIA_HB300SPXx10:5.14_200 reference_value: -0.439 group: XH-F tags: "NH-F,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.15 methylamine ... methylfluoride 0.80 curve: 5.15 curve_name: methylamine ... methylfluoride curve_x: 0.80 shortname: 5.15_0.80_methylamine--methylfluoride geometry: NCIA_HB300SPXx10:5.15_080 reference_value: -0.302 group: XH-F tags: "NH-F,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.15 methylamine ... methylfluoride 0.85 curve: 5.15 curve_name: methylamine ... methylfluoride curve_x: 0.85 shortname: 5.15_0.85_methylamine--methylfluoride geometry: NCIA_HB300SPXx10:5.15_085 reference_value: -1.997 group: XH-F tags: "NH-F,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.15 methylamine ... methylfluoride 0.90 curve: 5.15 curve_name: methylamine ... methylfluoride curve_x: 0.90 shortname: 5.15_0.90_methylamine--methylfluoride geometry: NCIA_HB300SPXx10:5.15_090 reference_value: -2.877 group: XH-F tags: "NH-F,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.15 methylamine ... methylfluoride 0.95 curve: 5.15 curve_name: methylamine ... methylfluoride curve_x: 0.95 shortname: 5.15_0.95_methylamine--methylfluoride geometry: NCIA_HB300SPXx10:5.15_095 reference_value: -3.247 group: XH-F tags: "NH-F,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.15 methylamine ... methylfluoride 1.00 curve: 5.15 curve_name: methylamine ... methylfluoride curve_x: 1.00 shortname: 5.15_1.00_methylamine--methylfluoride geometry: NCIA_HB300SPXx10:5.15_100 reference_value: -3.307 group: XH-F tags: "NH-F,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.15 methylamine ... methylfluoride 1.05 curve: 5.15 curve_name: methylamine ... methylfluoride curve_x: 1.05 shortname: 5.15_1.05_methylamine--methylfluoride geometry: NCIA_HB300SPXx10:5.15_105 reference_value: -3.188 group: XH-F tags: "NH-F,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.15 methylamine ... methylfluoride 1.10 curve: 5.15 curve_name: methylamine ... methylfluoride curve_x: 1.10 shortname: 5.15_1.10_methylamine--methylfluoride geometry: NCIA_HB300SPXx10:5.15_110 reference_value: -2.974 group: XH-F tags: "NH-F,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.15 methylamine ... methylfluoride 1.25 curve: 5.15 curve_name: methylamine ... methylfluoride curve_x: 1.25 shortname: 5.15_1.25_methylamine--methylfluoride geometry: NCIA_HB300SPXx10:5.15_125 reference_value: -2.192 group: XH-F tags: "NH-F,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.15 methylamine ... methylfluoride 1.50 curve: 5.15 curve_name: methylamine ... methylfluoride curve_x: 1.50 shortname: 5.15_1.50_methylamine--methylfluoride geometry: NCIA_HB300SPXx10:5.15_150 reference_value: -1.206 group: XH-F tags: "NH-F,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.15 methylamine ... methylfluoride 2.00 curve: 5.15 curve_name: methylamine ... methylfluoride curve_x: 2.00 shortname: 5.15_2.00_methylamine--methylfluoride geometry: NCIA_HB300SPXx10:5.15_200 reference_value: -0.419 group: XH-F tags: "NH-F,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.16 N-methylacetamide ... fluorine 0.80 curve: 5.16 curve_name: N-methylacetamide ... fluorine curve_x: 0.80 shortname: 5.16_0.80_Nmethylacetamide--F2 geometry: NCIA_HB300SPXx10:5.16_080 reference_value: 0.357 group: XH-F tags: "NH-F,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.16 N-methylacetamide ... fluorine 0.85 curve: 5.16 curve_name: N-methylacetamide ... fluorine curve_x: 0.85 shortname: 5.16_0.85_Nmethylacetamide--F2 geometry: NCIA_HB300SPXx10:5.16_085 reference_value: -0.360 group: XH-F tags: "NH-F,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.16 N-methylacetamide ... fluorine 0.90 curve: 5.16 curve_name: N-methylacetamide ... fluorine curve_x: 0.90 shortname: 5.16_0.90_Nmethylacetamide--F2 geometry: NCIA_HB300SPXx10:5.16_090 reference_value: -0.725 group: XH-F tags: "NH-F,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.16 N-methylacetamide ... fluorine 0.95 curve: 5.16 curve_name: N-methylacetamide ... fluorine curve_x: 0.95 shortname: 5.16_0.95_Nmethylacetamide--F2 geometry: NCIA_HB300SPXx10:5.16_095 reference_value: -0.879 group: XH-F tags: "NH-F,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.16 N-methylacetamide ... fluorine 1.00 curve: 5.16 curve_name: N-methylacetamide ... fluorine curve_x: 1.00 shortname: 5.16_1.00_Nmethylacetamide--F2 geometry: NCIA_HB300SPXx10:5.16_100 reference_value: -0.912 group: XH-F tags: "NH-F,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.16 N-methylacetamide ... fluorine 1.05 curve: 5.16 curve_name: N-methylacetamide ... fluorine curve_x: 1.05 shortname: 5.16_1.05_Nmethylacetamide--F2 geometry: NCIA_HB300SPXx10:5.16_105 reference_value: -0.878 group: XH-F tags: "NH-F,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.16 N-methylacetamide ... fluorine 1.10 curve: 5.16 curve_name: N-methylacetamide ... fluorine curve_x: 1.10 shortname: 5.16_1.10_Nmethylacetamide--F2 geometry: NCIA_HB300SPXx10:5.16_110 reference_value: -0.811 group: XH-F tags: "NH-F,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.16 N-methylacetamide ... fluorine 1.25 curve: 5.16 curve_name: N-methylacetamide ... fluorine curve_x: 1.25 shortname: 5.16_1.25_Nmethylacetamide--F2 geometry: NCIA_HB300SPXx10:5.16_125 reference_value: -0.572 group: XH-F tags: "NH-F,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.16 N-methylacetamide ... fluorine 1.50 curve: 5.16 curve_name: N-methylacetamide ... fluorine curve_x: 1.50 shortname: 5.16_1.50_Nmethylacetamide--F2 geometry: NCIA_HB300SPXx10:5.16_150 reference_value: -0.292 group: XH-F tags: "NH-F,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.16 N-methylacetamide ... fluorine 2.00 curve: 5.16 curve_name: N-methylacetamide ... fluorine curve_x: 2.00 shortname: 5.16_2.00_Nmethylacetamide--F2 geometry: NCIA_HB300SPXx10:5.16_200 reference_value: -0.089 group: XH-F tags: "NH-F,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.17 N-methylacetamide ... methylfluoride 0.80 curve: 5.17 curve_name: N-methylacetamide ... methylfluoride curve_x: 0.80 shortname: 5.17_0.80_Nmethylacetamide--methylfluoride geometry: NCIA_HB300SPXx10:5.17_080 reference_value: -1.204 group: XH-F tags: "NH-F,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.17 N-methylacetamide ... methylfluoride 0.85 curve: 5.17 curve_name: N-methylacetamide ... methylfluoride curve_x: 0.85 shortname: 5.17_0.85_Nmethylacetamide--methylfluoride geometry: NCIA_HB300SPXx10:5.17_085 reference_value: -2.825 group: XH-F tags: "NH-F,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.17 N-methylacetamide ... methylfluoride 0.90 curve: 5.17 curve_name: N-methylacetamide ... methylfluoride curve_x: 0.90 shortname: 5.17_0.90_Nmethylacetamide--methylfluoride geometry: NCIA_HB300SPXx10:5.17_090 reference_value: -3.698 group: XH-F tags: "NH-F,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.17 N-methylacetamide ... methylfluoride 0.95 curve: 5.17 curve_name: N-methylacetamide ... methylfluoride curve_x: 0.95 shortname: 5.17_0.95_Nmethylacetamide--methylfluoride geometry: NCIA_HB300SPXx10:5.17_095 reference_value: -4.088 group: XH-F tags: "NH-F,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.17 N-methylacetamide ... methylfluoride 1.00 curve: 5.17 curve_name: N-methylacetamide ... methylfluoride curve_x: 1.00 shortname: 5.17_1.00_Nmethylacetamide--methylfluoride geometry: NCIA_HB300SPXx10:5.17_100 reference_value: -4.175 group: XH-F tags: "NH-F,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.17 N-methylacetamide ... methylfluoride 1.05 curve: 5.17 curve_name: N-methylacetamide ... methylfluoride curve_x: 1.05 shortname: 5.17_1.05_Nmethylacetamide--methylfluoride geometry: NCIA_HB300SPXx10:5.17_105 reference_value: -4.078 group: XH-F tags: "NH-F,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.17 N-methylacetamide ... methylfluoride 1.10 curve: 5.17 curve_name: N-methylacetamide ... methylfluoride curve_x: 1.10 shortname: 5.17_1.10_Nmethylacetamide--methylfluoride geometry: NCIA_HB300SPXx10:5.17_110 reference_value: -3.874 group: XH-F tags: "NH-F,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.17 N-methylacetamide ... methylfluoride 1.25 curve: 5.17 curve_name: N-methylacetamide ... methylfluoride curve_x: 1.25 shortname: 5.17_1.25_Nmethylacetamide--methylfluoride geometry: NCIA_HB300SPXx10:5.17_125 reference_value: -3.052 group: XH-F tags: "NH-F,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.17 N-methylacetamide ... methylfluoride 1.50 curve: 5.17 curve_name: N-methylacetamide ... methylfluoride curve_x: 1.50 shortname: 5.17_1.50_Nmethylacetamide--methylfluoride geometry: NCIA_HB300SPXx10:5.17_150 reference_value: -1.882 group: XH-F tags: "NH-F,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.17 N-methylacetamide ... methylfluoride 2.00 curve: 5.17 curve_name: N-methylacetamide ... methylfluoride curve_x: 2.00 shortname: 5.17_2.00_Nmethylacetamide--methylfluoride geometry: NCIA_HB300SPXx10:5.17_200 reference_value: -0.779 group: XH-F tags: "NH-F,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.18 acetic acid ... fluorine 0.80 curve: 5.18 curve_name: acetic acid ... fluorine curve_x: 0.80 shortname: 5.18_0.80_aceticacid--F2 geometry: NCIA_HB300SPXx10:5.18_080 reference_value: -0.109 group: XH-F tags: "OH-F,scaling0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.18 acetic acid ... fluorine 0.85 curve: 5.18 curve_name: acetic acid ... fluorine curve_x: 0.85 shortname: 5.18_0.85_aceticacid--F2 geometry: NCIA_HB300SPXx10:5.18_085 reference_value: -0.980 group: XH-F tags: "OH-F,scaling0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.18 acetic acid ... fluorine 0.90 curve: 5.18 curve_name: acetic acid ... fluorine curve_x: 0.90 shortname: 5.18_0.90_aceticacid--F2 geometry: NCIA_HB300SPXx10:5.18_090 reference_value: -1.444 group: XH-F tags: "OH-F,scaling0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.18 acetic acid ... fluorine 0.95 curve: 5.18 curve_name: acetic acid ... fluorine curve_x: 0.95 shortname: 5.18_0.95_aceticacid--F2 geometry: NCIA_HB300SPXx10:5.18_095 reference_value: -1.657 group: XH-F tags: "OH-F,scaling0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.18 acetic acid ... fluorine 1.00 curve: 5.18 curve_name: acetic acid ... fluorine curve_x: 1.00 shortname: 5.18_1.00_aceticacid--F2 geometry: NCIA_HB300SPXx10:5.18_100 reference_value: -1.717 group: XH-F tags: "OH-F,scaling1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.18 acetic acid ... fluorine 1.05 curve: 5.18 curve_name: acetic acid ... fluorine curve_x: 1.05 shortname: 5.18_1.05_aceticacid--F2 geometry: NCIA_HB300SPXx10:5.18_105 reference_value: -1.686 group: XH-F tags: "OH-F,scaling1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.18 acetic acid ... fluorine 1.10 curve: 5.18 curve_name: acetic acid ... fluorine curve_x: 1.10 shortname: 5.18_1.10_aceticacid--F2 geometry: NCIA_HB300SPXx10:5.18_110 reference_value: -1.602 group: XH-F tags: "OH-F,scaling1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.18 acetic acid ... fluorine 1.25 curve: 5.18 curve_name: acetic acid ... fluorine curve_x: 1.25 shortname: 5.18_1.25_aceticacid--F2 geometry: NCIA_HB300SPXx10:5.18_125 reference_value: -1.244 group: XH-F tags: "OH-F,scaling1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.18 acetic acid ... fluorine 1.50 curve: 5.18 curve_name: acetic acid ... fluorine curve_x: 1.50 shortname: 5.18_1.50_aceticacid--F2 geometry: NCIA_HB300SPXx10:5.18_150 reference_value: -0.713 group: XH-F tags: "OH-F,scaling1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.18 acetic acid ... fluorine 2.00 curve: 5.18 curve_name: acetic acid ... fluorine curve_x: 2.00 shortname: 5.18_2.00_aceticacid--F2 geometry: NCIA_HB300SPXx10:5.18_200 reference_value: -0.219 group: XH-F tags: "OH-F,scaling2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.19 acetic acid ... methylfluoride 0.80 curve: 5.19 curve_name: acetic acid ... methylfluoride curve_x: 0.80 shortname: 5.19_0.80_aceticacid--methylfluoride geometry: NCIA_HB300SPXx10:5.19_080 reference_value: -2.334 group: XH-F tags: "OH-F,scaling0.80,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.19 acetic acid ... methylfluoride 0.85 curve: 5.19 curve_name: acetic acid ... methylfluoride curve_x: 0.85 shortname: 5.19_0.85_aceticacid--methylfluoride geometry: NCIA_HB300SPXx10:5.19_085 reference_value: -4.780 group: XH-F tags: "OH-F,scaling0.85,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.19 acetic acid ... methylfluoride 0.90 curve: 5.19 curve_name: acetic acid ... methylfluoride curve_x: 0.90 shortname: 5.19_0.90_aceticacid--methylfluoride geometry: NCIA_HB300SPXx10:5.19_090 reference_value: -6.142 group: XH-F tags: "OH-F,scaling0.90,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.19 acetic acid ... methylfluoride 0.95 curve: 5.19 curve_name: acetic acid ... methylfluoride curve_x: 0.95 shortname: 5.19_0.95_aceticacid--methylfluoride geometry: NCIA_HB300SPXx10:5.19_095 reference_value: -6.786 group: XH-F tags: "OH-F,scaling0.95,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.19 acetic acid ... methylfluoride 1.00 curve: 5.19 curve_name: acetic acid ... methylfluoride curve_x: 1.00 shortname: 5.19_1.00_aceticacid--methylfluoride geometry: NCIA_HB300SPXx10:5.19_100 reference_value: -6.959 group: XH-F tags: "OH-F,scaling1.00,equilibrium,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.19 acetic acid ... methylfluoride 1.05 curve: 5.19 curve_name: acetic acid ... methylfluoride curve_x: 1.05 shortname: 5.19_1.05_aceticacid--methylfluoride geometry: NCIA_HB300SPXx10:5.19_105 reference_value: -6.836 group: XH-F tags: "OH-F,scaling1.05,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.19 acetic acid ... methylfluoride 1.10 curve: 5.19 curve_name: acetic acid ... methylfluoride curve_x: 1.10 shortname: 5.19_1.10_aceticacid--methylfluoride geometry: NCIA_HB300SPXx10:5.19_110 reference_value: -6.536 group: XH-F tags: "OH-F,scaling1.10,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.19 acetic acid ... methylfluoride 1.25 curve: 5.19 curve_name: acetic acid ... methylfluoride curve_x: 1.25 shortname: 5.19_1.25_aceticacid--methylfluoride geometry: NCIA_HB300SPXx10:5.19_125 reference_value: -5.235 group: XH-F tags: "OH-F,scaling1.25,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.19 acetic acid ... methylfluoride 1.50 curve: 5.19 curve_name: acetic acid ... methylfluoride curve_x: 1.50 shortname: 5.19_1.50_aceticacid--methylfluoride geometry: NCIA_HB300SPXx10:5.19_150 reference_value: -3.268 group: XH-F tags: "OH-F,scaling1.50,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.19 acetic acid ... methylfluoride 2.00 curve: 5.19 curve_name: acetic acid ... methylfluoride curve_x: 2.00 shortname: 5.19_2.00_aceticacid--methylfluoride geometry: NCIA_HB300SPXx10:5.19_200 reference_value: -1.322 group: XH-F tags: "OH-F,scaling2.00,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.20 acetic acid ... difluorophosphine 0.80 curve: 5.20 curve_name: acetic acid ... difluorophosphine curve_x: 0.80 shortname: 5.20_0.80_aceticacid--phosphineF2 geometry: NCIA_HB300SPXx10:5.20_080 reference_value: -2.959 group: XH-F tags: "OH-F,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.20 acetic acid ... difluorophosphine 0.85 curve: 5.20 curve_name: acetic acid ... difluorophosphine curve_x: 0.85 shortname: 5.20_0.85_aceticacid--phosphineF2 geometry: NCIA_HB300SPXx10:5.20_085 reference_value: -5.475 group: XH-F tags: "OH-F,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.20 acetic acid ... difluorophosphine 0.90 curve: 5.20 curve_name: acetic acid ... difluorophosphine curve_x: 0.90 shortname: 5.20_0.90_aceticacid--phosphineF2 geometry: NCIA_HB300SPXx10:5.20_090 reference_value: -6.888 group: XH-F tags: "OH-F,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.20 acetic acid ... difluorophosphine 0.95 curve: 5.20 curve_name: acetic acid ... difluorophosphine curve_x: 0.95 shortname: 5.20_0.95_aceticacid--phosphineF2 geometry: NCIA_HB300SPXx10:5.20_095 reference_value: -7.557 group: XH-F tags: "OH-F,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.20 acetic acid ... difluorophosphine 1.00 curve: 5.20 curve_name: acetic acid ... difluorophosphine curve_x: 1.00 shortname: 5.20_1.00_aceticacid--phosphineF2 geometry: NCIA_HB300SPXx10:5.20_100 reference_value: -7.737 group: XH-F tags: "OH-F,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.20 acetic acid ... difluorophosphine 1.05 curve: 5.20 curve_name: acetic acid ... difluorophosphine curve_x: 1.05 shortname: 5.20_1.05_aceticacid--phosphineF2 geometry: NCIA_HB300SPXx10:5.20_105 reference_value: -7.603 group: XH-F tags: "OH-F,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.20 acetic acid ... difluorophosphine 1.10 curve: 5.20 curve_name: acetic acid ... difluorophosphine curve_x: 1.10 shortname: 5.20_1.10_aceticacid--phosphineF2 geometry: NCIA_HB300SPXx10:5.20_110 reference_value: -7.276 group: XH-F tags: "OH-F,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.20 acetic acid ... difluorophosphine 1.25 curve: 5.20 curve_name: acetic acid ... difluorophosphine curve_x: 1.25 shortname: 5.20_1.25_aceticacid--phosphineF2 geometry: NCIA_HB300SPXx10:5.20_125 reference_value: -5.842 group: XH-F tags: "OH-F,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.20 acetic acid ... difluorophosphine 1.50 curve: 5.20 curve_name: acetic acid ... difluorophosphine curve_x: 1.50 shortname: 5.20_1.50_aceticacid--phosphineF2 geometry: NCIA_HB300SPXx10:5.20_150 reference_value: -3.623 group: XH-F tags: "OH-F,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.20 acetic acid ... difluorophosphine 2.00 curve: 5.20 curve_name: acetic acid ... difluorophosphine curve_x: 2.00 shortname: 5.20_2.00_aceticacid--phosphineF2 geometry: NCIA_HB300SPXx10:5.20_200 reference_value: -1.403 group: XH-F tags: "OH-F,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.21 acetic acid ... tetrafluoromethane 0.80 curve: 5.21 curve_name: acetic acid ... tetrafluoromethane curve_x: 0.80 shortname: 5.21_0.80_aceticacid--tetraFmethane geometry: NCIA_HB300SPXx10:5.21_080 reference_value: -0.130 group: XH-F tags: "OH-F,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.21 acetic acid ... tetrafluoromethane 0.85 curve: 5.21 curve_name: acetic acid ... tetrafluoromethane curve_x: 0.85 shortname: 5.21_0.85_aceticacid--tetraFmethane geometry: NCIA_HB300SPXx10:5.21_085 reference_value: -1.306 group: XH-F tags: "OH-F,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.21 acetic acid ... tetrafluoromethane 0.90 curve: 5.21 curve_name: acetic acid ... tetrafluoromethane curve_x: 0.90 shortname: 5.21_0.90_aceticacid--tetraFmethane geometry: NCIA_HB300SPXx10:5.21_090 reference_value: -1.903 group: XH-F tags: "OH-F,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.21 acetic acid ... tetrafluoromethane 0.95 curve: 5.21 curve_name: acetic acid ... tetrafluoromethane curve_x: 0.95 shortname: 5.21_0.95_aceticacid--tetraFmethane geometry: NCIA_HB300SPXx10:5.21_095 reference_value: -2.146 group: XH-F tags: "OH-F,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.21 acetic acid ... tetrafluoromethane 1.00 curve: 5.21 curve_name: acetic acid ... tetrafluoromethane curve_x: 1.00 shortname: 5.21_1.00_aceticacid--tetraFmethane geometry: NCIA_HB300SPXx10:5.21_100 reference_value: -2.178 group: XH-F tags: "OH-F,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.21 acetic acid ... tetrafluoromethane 1.05 curve: 5.21 curve_name: acetic acid ... tetrafluoromethane curve_x: 1.05 shortname: 5.21_1.05_aceticacid--tetraFmethane geometry: NCIA_HB300SPXx10:5.21_105 reference_value: -2.090 group: XH-F tags: "OH-F,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.21 acetic acid ... tetrafluoromethane 1.10 curve: 5.21 curve_name: acetic acid ... tetrafluoromethane curve_x: 1.10 shortname: 5.21_1.10_aceticacid--tetraFmethane geometry: NCIA_HB300SPXx10:5.21_110 reference_value: -1.940 group: XH-F tags: "OH-F,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.21 acetic acid ... tetrafluoromethane 1.25 curve: 5.21 curve_name: acetic acid ... tetrafluoromethane curve_x: 1.25 shortname: 5.21_1.25_aceticacid--tetraFmethane geometry: NCIA_HB300SPXx10:5.21_125 reference_value: -1.403 group: XH-F tags: "OH-F,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.21 acetic acid ... tetrafluoromethane 1.50 curve: 5.21 curve_name: acetic acid ... tetrafluoromethane curve_x: 1.50 shortname: 5.21_1.50_aceticacid--tetraFmethane geometry: NCIA_HB300SPXx10:5.21_150 reference_value: -0.739 group: XH-F tags: "OH-F,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.21 acetic acid ... tetrafluoromethane 2.00 curve: 5.21 curve_name: acetic acid ... tetrafluoromethane curve_x: 2.00 shortname: 5.21_2.00_aceticacid--tetraFmethane geometry: NCIA_HB300SPXx10:5.21_200 reference_value: -0.221 group: XH-F tags: "OH-F,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.22 methanol ... fluorine 0.80 curve: 5.22 curve_name: methanol ... fluorine curve_x: 0.80 shortname: 5.22_0.80_methanol--F2 geometry: NCIA_HB300SPXx10:5.22_080 reference_value: 0.463 group: XH-F tags: "OH-F,scaling0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.22 methanol ... fluorine 0.85 curve: 5.22 curve_name: methanol ... fluorine curve_x: 0.85 shortname: 5.22_0.85_methanol--F2 geometry: NCIA_HB300SPXx10:5.22_085 reference_value: -0.280 group: XH-F tags: "OH-F,scaling0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.22 methanol ... fluorine 0.90 curve: 5.22 curve_name: methanol ... fluorine curve_x: 0.90 shortname: 5.22_0.90_methanol--F2 geometry: NCIA_HB300SPXx10:5.22_090 reference_value: -0.654 group: XH-F tags: "OH-F,scaling0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.22 methanol ... fluorine 0.95 curve: 5.22 curve_name: methanol ... fluorine curve_x: 0.95 shortname: 5.22_0.95_methanol--F2 geometry: NCIA_HB300SPXx10:5.22_095 reference_value: -0.809 group: XH-F tags: "OH-F,scaling0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.22 methanol ... fluorine 1.00 curve: 5.22 curve_name: methanol ... fluorine curve_x: 1.00 shortname: 5.22_1.00_methanol--F2 geometry: NCIA_HB300SPXx10:5.22_100 reference_value: -0.839 group: XH-F tags: "OH-F,scaling1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.22 methanol ... fluorine 1.05 curve: 5.22 curve_name: methanol ... fluorine curve_x: 1.05 shortname: 5.22_1.05_methanol--F2 geometry: NCIA_HB300SPXx10:5.22_105 reference_value: -0.803 group: XH-F tags: "OH-F,scaling1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.22 methanol ... fluorine 1.10 curve: 5.22 curve_name: methanol ... fluorine curve_x: 1.10 shortname: 5.22_1.10_methanol--F2 geometry: NCIA_HB300SPXx10:5.22_110 reference_value: -0.735 group: XH-F tags: "OH-F,scaling1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.22 methanol ... fluorine 1.25 curve: 5.22 curve_name: methanol ... fluorine curve_x: 1.25 shortname: 5.22_1.25_methanol--F2 geometry: NCIA_HB300SPXx10:5.22_125 reference_value: -0.500 group: XH-F tags: "OH-F,scaling1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.22 methanol ... fluorine 1.50 curve: 5.22 curve_name: methanol ... fluorine curve_x: 1.50 shortname: 5.22_1.50_methanol--F2 geometry: NCIA_HB300SPXx10:5.22_150 reference_value: -0.241 group: XH-F tags: "OH-F,scaling1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.22 methanol ... fluorine 2.00 curve: 5.22 curve_name: methanol ... fluorine curve_x: 2.00 shortname: 5.22_2.00_methanol--F2 geometry: NCIA_HB300SPXx10:5.22_200 reference_value: -0.066 group: XH-F tags: "OH-F,scaling2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.23 methanol ... methylfluoride 0.80 curve: 5.23 curve_name: methanol ... methylfluoride curve_x: 0.80 shortname: 5.23_0.80_methanol--methylfluoride geometry: NCIA_HB300SPXx10:5.23_080 reference_value: -0.994 group: XH-F tags: "OH-F,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.23 methanol ... methylfluoride 0.85 curve: 5.23 curve_name: methanol ... methylfluoride curve_x: 0.85 shortname: 5.23_0.85_methanol--methylfluoride geometry: NCIA_HB300SPXx10:5.23_085 reference_value: -2.718 group: XH-F tags: "OH-F,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.23 methanol ... methylfluoride 0.90 curve: 5.23 curve_name: methanol ... methylfluoride curve_x: 0.90 shortname: 5.23_0.90_methanol--methylfluoride geometry: NCIA_HB300SPXx10:5.23_090 reference_value: -3.640 group: XH-F tags: "OH-F,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.23 methanol ... methylfluoride 0.95 curve: 5.23 curve_name: methanol ... methylfluoride curve_x: 0.95 shortname: 5.23_0.95_methanol--methylfluoride geometry: NCIA_HB300SPXx10:5.23_095 reference_value: -4.048 group: XH-F tags: "OH-F,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.23 methanol ... methylfluoride 1.00 curve: 5.23 curve_name: methanol ... methylfluoride curve_x: 1.00 shortname: 5.23_1.00_methanol--methylfluoride geometry: NCIA_HB300SPXx10:5.23_100 reference_value: -4.134 group: XH-F tags: "OH-F,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.23 methanol ... methylfluoride 1.05 curve: 5.23 curve_name: methanol ... methylfluoride curve_x: 1.05 shortname: 5.23_1.05_methanol--methylfluoride geometry: NCIA_HB300SPXx10:5.23_105 reference_value: -4.026 group: XH-F tags: "OH-F,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.23 methanol ... methylfluoride 1.10 curve: 5.23 curve_name: methanol ... methylfluoride curve_x: 1.10 shortname: 5.23_1.10_methanol--methylfluoride geometry: NCIA_HB300SPXx10:5.23_110 reference_value: -3.810 group: XH-F tags: "OH-F,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.23 methanol ... methylfluoride 1.25 curve: 5.23 curve_name: methanol ... methylfluoride curve_x: 1.25 shortname: 5.23_1.25_methanol--methylfluoride geometry: NCIA_HB300SPXx10:5.23_125 reference_value: -2.954 group: XH-F tags: "OH-F,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.23 methanol ... methylfluoride 1.50 curve: 5.23 curve_name: methanol ... methylfluoride curve_x: 1.50 shortname: 5.23_1.50_methanol--methylfluoride geometry: NCIA_HB300SPXx10:5.23_150 reference_value: -1.771 group: XH-F tags: "OH-F,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.23 methanol ... methylfluoride 2.00 curve: 5.23 curve_name: methanol ... methylfluoride curve_x: 2.00 shortname: 5.23_2.00_methanol--methylfluoride geometry: NCIA_HB300SPXx10:5.23_200 reference_value: -0.703 group: XH-F tags: "OH-F,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.24 methanol ... tetrafluoromethane 0.80 curve: 5.24 curve_name: methanol ... tetrafluoromethane curve_x: 0.80 shortname: 5.24_0.80_methanol--tetraFmethane geometry: NCIA_HB300SPXx10:5.24_080 reference_value: 0.529 group: XH-F tags: "OH-F,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.24 methanol ... tetrafluoromethane 0.85 curve: 5.24 curve_name: methanol ... tetrafluoromethane curve_x: 0.85 shortname: 5.24_0.85_methanol--tetraFmethane geometry: NCIA_HB300SPXx10:5.24_085 reference_value: -0.461 group: XH-F tags: "OH-F,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.24 methanol ... tetrafluoromethane 0.90 curve: 5.24 curve_name: methanol ... tetrafluoromethane curve_x: 0.90 shortname: 5.24_0.90_methanol--tetraFmethane geometry: NCIA_HB300SPXx10:5.24_090 reference_value: -0.953 group: XH-F tags: "OH-F,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.24 methanol ... tetrafluoromethane 0.95 curve: 5.24 curve_name: methanol ... tetrafluoromethane curve_x: 0.95 shortname: 5.24_0.95_methanol--tetraFmethane geometry: NCIA_HB300SPXx10:5.24_095 reference_value: -1.152 group: XH-F tags: "OH-F,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.24 methanol ... tetrafluoromethane 1.00 curve: 5.24 curve_name: methanol ... tetrafluoromethane curve_x: 1.00 shortname: 5.24_1.00_methanol--tetraFmethane geometry: NCIA_HB300SPXx10:5.24_100 reference_value: -1.184 group: XH-F tags: "OH-F,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.24 methanol ... tetrafluoromethane 1.05 curve: 5.24 curve_name: methanol ... tetrafluoromethane curve_x: 1.05 shortname: 5.24_1.05_methanol--tetraFmethane geometry: NCIA_HB300SPXx10:5.24_105 reference_value: -1.127 group: XH-F tags: "OH-F,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.24 methanol ... tetrafluoromethane 1.10 curve: 5.24 curve_name: methanol ... tetrafluoromethane curve_x: 1.10 shortname: 5.24_1.10_methanol--tetraFmethane geometry: NCIA_HB300SPXx10:5.24_110 reference_value: -1.027 group: XH-F tags: "OH-F,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.24 methanol ... tetrafluoromethane 1.25 curve: 5.24 curve_name: methanol ... tetrafluoromethane curve_x: 1.25 shortname: 5.24_1.25_methanol--tetraFmethane geometry: NCIA_HB300SPXx10:5.24_125 reference_value: -0.688 group: XH-F tags: "OH-F,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.24 methanol ... tetrafluoromethane 1.50 curve: 5.24 curve_name: methanol ... tetrafluoromethane curve_x: 1.50 shortname: 5.24_1.50_methanol--tetraFmethane geometry: NCIA_HB300SPXx10:5.24_150 reference_value: -0.316 group: XH-F tags: "OH-F,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.24 methanol ... tetrafluoromethane 2.00 curve: 5.24 curve_name: methanol ... tetrafluoromethane curve_x: 2.00 shortname: 5.24_2.00_methanol--tetraFmethane geometry: NCIA_HB300SPXx10:5.24_200 reference_value: -0.076 group: XH-F tags: "OH-F,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.25 phosphoric acid ... difluorophosphine 0.80 curve: 5.25 curve_name: phosphoric acid ... difluorophosphine curve_x: 0.80 shortname: 5.25_0.80_phosphoricacid--phosphineF2 geometry: NCIA_HB300SPXx10:5.25_080 reference_value: -1.425 group: XH-F tags: "OH-F,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.25 phosphoric acid ... difluorophosphine 0.85 curve: 5.25 curve_name: phosphoric acid ... difluorophosphine curve_x: 0.85 shortname: 5.25_0.85_phosphoricacid--phosphineF2 geometry: NCIA_HB300SPXx10:5.25_085 reference_value: -3.806 group: XH-F tags: "OH-F,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.25 phosphoric acid ... difluorophosphine 0.90 curve: 5.25 curve_name: phosphoric acid ... difluorophosphine curve_x: 0.90 shortname: 5.25_0.90_phosphoricacid--phosphineF2 geometry: NCIA_HB300SPXx10:5.25_090 reference_value: -5.142 group: XH-F tags: "OH-F,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.25 phosphoric acid ... difluorophosphine 0.95 curve: 5.25 curve_name: phosphoric acid ... difluorophosphine curve_x: 0.95 shortname: 5.25_0.95_phosphoricacid--phosphineF2 geometry: NCIA_HB300SPXx10:5.25_095 reference_value: -5.781 group: XH-F tags: "OH-F,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.25 phosphoric acid ... difluorophosphine 1.00 curve: 5.25 curve_name: phosphoric acid ... difluorophosphine curve_x: 1.00 shortname: 5.25_1.00_phosphoricacid--phosphineF2 geometry: NCIA_HB300SPXx10:5.25_100 reference_value: -5.964 group: XH-F tags: "OH-F,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.25 phosphoric acid ... difluorophosphine 1.05 curve: 5.25 curve_name: phosphoric acid ... difluorophosphine curve_x: 1.05 shortname: 5.25_1.05_phosphoricacid--phosphineF2 geometry: NCIA_HB300SPXx10:5.25_105 reference_value: -5.860 group: XH-F tags: "OH-F,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.25 phosphoric acid ... difluorophosphine 1.10 curve: 5.25 curve_name: phosphoric acid ... difluorophosphine curve_x: 1.10 shortname: 5.25_1.10_phosphoricacid--phosphineF2 geometry: NCIA_HB300SPXx10:5.25_110 reference_value: -5.584 group: XH-F tags: "OH-F,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.25 phosphoric acid ... difluorophosphine 1.25 curve: 5.25 curve_name: phosphoric acid ... difluorophosphine curve_x: 1.25 shortname: 5.25_1.25_phosphoricacid--phosphineF2 geometry: NCIA_HB300SPXx10:5.25_125 reference_value: -4.370 group: XH-F tags: "OH-F,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.25 phosphoric acid ... difluorophosphine 1.50 curve: 5.25 curve_name: phosphoric acid ... difluorophosphine curve_x: 1.50 shortname: 5.25_1.50_phosphoricacid--phosphineF2 geometry: NCIA_HB300SPXx10:5.25_150 reference_value: -2.555 group: XH-F tags: "OH-F,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.25 phosphoric acid ... difluorophosphine 2.00 curve: 5.25 curve_name: phosphoric acid ... difluorophosphine curve_x: 2.00 shortname: 5.25_2.00_phosphoricacid--phosphineF2 geometry: NCIA_HB300SPXx10:5.25_200 reference_value: -0.852 group: XH-F tags: "OH-F,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.26 water ... methylfluoride 0.80 curve: 5.26 curve_name: water ... methylfluoride curve_x: 0.80 shortname: 5.26_0.80_water--methylfluoride geometry: NCIA_HB300SPXx10:5.26_080 reference_value: -0.969 group: XH-F tags: "OH-F,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.26 water ... methylfluoride 0.85 curve: 5.26 curve_name: water ... methylfluoride curve_x: 0.85 shortname: 5.26_0.85_water--methylfluoride geometry: NCIA_HB300SPXx10:5.26_085 reference_value: -2.703 group: XH-F tags: "OH-F,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.26 water ... methylfluoride 0.90 curve: 5.26 curve_name: water ... methylfluoride curve_x: 0.90 shortname: 5.26_0.90_water--methylfluoride geometry: NCIA_HB300SPXx10:5.26_090 reference_value: -3.628 group: XH-F tags: "OH-F,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.26 water ... methylfluoride 0.95 curve: 5.26 curve_name: water ... methylfluoride curve_x: 0.95 shortname: 5.26_0.95_water--methylfluoride geometry: NCIA_HB300SPXx10:5.26_095 reference_value: -4.033 group: XH-F tags: "OH-F,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.26 water ... methylfluoride 1.00 curve: 5.26 curve_name: water ... methylfluoride curve_x: 1.00 shortname: 5.26_1.00_water--methylfluoride geometry: NCIA_HB300SPXx10:5.26_100 reference_value: -4.115 group: XH-F tags: "OH-F,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.26 water ... methylfluoride 1.05 curve: 5.26 curve_name: water ... methylfluoride curve_x: 1.05 shortname: 5.26_1.05_water--methylfluoride geometry: NCIA_HB300SPXx10:5.26_105 reference_value: -4.004 group: XH-F tags: "OH-F,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.26 water ... methylfluoride 1.10 curve: 5.26 curve_name: water ... methylfluoride curve_x: 1.10 shortname: 5.26_1.10_water--methylfluoride geometry: NCIA_HB300SPXx10:5.26_110 reference_value: -3.784 group: XH-F tags: "OH-F,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.26 water ... methylfluoride 1.25 curve: 5.26 curve_name: water ... methylfluoride curve_x: 1.25 shortname: 5.26_1.25_water--methylfluoride geometry: NCIA_HB300SPXx10:5.26_125 reference_value: -2.927 group: XH-F tags: "OH-F,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.26 water ... methylfluoride 1.50 curve: 5.26 curve_name: water ... methylfluoride curve_x: 1.50 shortname: 5.26_1.50_water--methylfluoride geometry: NCIA_HB300SPXx10:5.26_150 reference_value: -1.757 group: XH-F tags: "OH-F,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.26 water ... methylfluoride 2.00 curve: 5.26 curve_name: water ... methylfluoride curve_x: 2.00 shortname: 5.26_2.00_water--methylfluoride geometry: NCIA_HB300SPXx10:5.26_200 reference_value: -0.708 group: XH-F tags: "OH-F,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.27 difluorophosphine ... fluorine 0.80 curve: 5.27 curve_name: difluorophosphine ... fluorine curve_x: 0.80 shortname: 5.27_0.80_phosphineF2--F2 geometry: NCIA_HB300SPXx10:5.27_080 reference_value: 0.760 group: XH-F tags: "PH-F,scaling0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.27 difluorophosphine ... fluorine 0.85 curve: 5.27 curve_name: difluorophosphine ... fluorine curve_x: 0.85 shortname: 5.27_0.85_phosphineF2--F2 geometry: NCIA_HB300SPXx10:5.27_085 reference_value: -0.140 group: XH-F tags: "PH-F,scaling0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.27 difluorophosphine ... fluorine 0.90 curve: 5.27 curve_name: difluorophosphine ... fluorine curve_x: 0.90 shortname: 5.27_0.90_phosphineF2--F2 geometry: NCIA_HB300SPXx10:5.27_090 reference_value: -0.541 group: XH-F tags: "PH-F,scaling0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.27 difluorophosphine ... fluorine 0.95 curve: 5.27 curve_name: difluorophosphine ... fluorine curve_x: 0.95 shortname: 5.27_0.95_phosphineF2--F2 geometry: NCIA_HB300SPXx10:5.27_095 reference_value: -0.674 group: XH-F tags: "PH-F,scaling0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.27 difluorophosphine ... fluorine 1.00 curve: 5.27 curve_name: difluorophosphine ... fluorine curve_x: 1.00 shortname: 5.27_1.00_phosphineF2--F2 geometry: NCIA_HB300SPXx10:5.27_100 reference_value: -0.672 group: XH-F tags: "PH-F,scaling1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.27 difluorophosphine ... fluorine 1.05 curve: 5.27 curve_name: difluorophosphine ... fluorine curve_x: 1.05 shortname: 5.27_1.05_phosphineF2--F2 geometry: NCIA_HB300SPXx10:5.27_105 reference_value: -0.609 group: XH-F tags: "PH-F,scaling1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.27 difluorophosphine ... fluorine 1.10 curve: 5.27 curve_name: difluorophosphine ... fluorine curve_x: 1.10 shortname: 5.27_1.10_phosphineF2--F2 geometry: NCIA_HB300SPXx10:5.27_110 reference_value: -0.525 group: XH-F tags: "PH-F,scaling1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.27 difluorophosphine ... fluorine 1.25 curve: 5.27 curve_name: difluorophosphine ... fluorine curve_x: 1.25 shortname: 5.27_1.25_phosphineF2--F2 geometry: NCIA_HB300SPXx10:5.27_125 reference_value: -0.294 group: XH-F tags: "PH-F,scaling1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.27 difluorophosphine ... fluorine 1.50 curve: 5.27 curve_name: difluorophosphine ... fluorine curve_x: 1.50 shortname: 5.27_1.50_phosphineF2--F2 geometry: NCIA_HB300SPXx10:5.27_150 reference_value: -0.101 group: XH-F tags: "PH-F,scaling1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.27 difluorophosphine ... fluorine 2.00 curve: 5.27 curve_name: difluorophosphine ... fluorine curve_x: 2.00 shortname: 5.27_2.00_phosphineF2--F2 geometry: NCIA_HB300SPXx10:5.27_200 reference_value: -0.014 group: XH-F tags: "PH-F,scaling2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.28 sulfane ... methylfluoride 0.80 curve: 5.28 curve_name: sulfane ... methylfluoride curve_x: 0.80 shortname: 5.28_0.80_sulfane--methylfluoride geometry: NCIA_HB300SPXx10:5.28_080 reference_value: -0.072 group: XH-F tags: "SH-F,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.28 sulfane ... methylfluoride 0.85 curve: 5.28 curve_name: sulfane ... methylfluoride curve_x: 0.85 shortname: 5.28_0.85_sulfane--methylfluoride geometry: NCIA_HB300SPXx10:5.28_085 reference_value: -1.296 group: XH-F tags: "SH-F,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.28 sulfane ... methylfluoride 0.90 curve: 5.28 curve_name: sulfane ... methylfluoride curve_x: 0.90 shortname: 5.28_0.90_sulfane--methylfluoride geometry: NCIA_HB300SPXx10:5.28_090 reference_value: -1.963 group: XH-F tags: "SH-F,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.28 sulfane ... methylfluoride 0.95 curve: 5.28 curve_name: sulfane ... methylfluoride curve_x: 0.95 shortname: 5.28_0.95_sulfane--methylfluoride geometry: NCIA_HB300SPXx10:5.28_095 reference_value: -2.268 group: XH-F tags: "SH-F,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.28 sulfane ... methylfluoride 1.00 curve: 5.28 curve_name: sulfane ... methylfluoride curve_x: 1.00 shortname: 5.28_1.00_sulfane--methylfluoride geometry: NCIA_HB300SPXx10:5.28_100 reference_value: -2.350 group: XH-F tags: "SH-F,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.28 sulfane ... methylfluoride 1.05 curve: 5.28 curve_name: sulfane ... methylfluoride curve_x: 1.05 shortname: 5.28_1.05_sulfane--methylfluoride geometry: NCIA_HB300SPXx10:5.28_105 reference_value: -2.297 group: XH-F tags: "SH-F,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.28 sulfane ... methylfluoride 1.10 curve: 5.28 curve_name: sulfane ... methylfluoride curve_x: 1.10 shortname: 5.28_1.10_sulfane--methylfluoride geometry: NCIA_HB300SPXx10:5.28_110 reference_value: -2.168 group: XH-F tags: "SH-F,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.28 sulfane ... methylfluoride 1.25 curve: 5.28 curve_name: sulfane ... methylfluoride curve_x: 1.25 shortname: 5.28_1.25_sulfane--methylfluoride geometry: NCIA_HB300SPXx10:5.28_125 reference_value: -1.643 group: XH-F tags: "SH-F,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.28 sulfane ... methylfluoride 1.50 curve: 5.28 curve_name: sulfane ... methylfluoride curve_x: 1.50 shortname: 5.28_1.50_sulfane--methylfluoride geometry: NCIA_HB300SPXx10:5.28_150 reference_value: -0.934 group: XH-F tags: "SH-F,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.28 sulfane ... methylfluoride 2.00 curve: 5.28 curve_name: sulfane ... methylfluoride curve_x: 2.00 shortname: 5.28_2.00_sulfane--methylfluoride geometry: NCIA_HB300SPXx10:5.28_200 reference_value: -0.338 group: XH-F tags: "SH-F,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.29 fluorine ... phosphine 0.80 curve: 5.29 curve_name: fluorine ... phosphine curve_x: 0.80 shortname: 5.29_0.80_F2--phosphine geometry: NCIA_HB300SPXx10:5.29_080 reference_value: -0.616 group: XH-F tags: "FH-F,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.29 fluorine ... phosphine 0.85 curve: 5.29 curve_name: fluorine ... phosphine curve_x: 0.85 shortname: 5.29_0.85_F2--phosphine geometry: NCIA_HB300SPXx10:5.29_085 reference_value: -2.563 group: XH-F tags: "FH-F,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.29 fluorine ... phosphine 0.90 curve: 5.29 curve_name: fluorine ... phosphine curve_x: 0.90 shortname: 5.29_0.90_F2--phosphine geometry: NCIA_HB300SPXx10:5.29_090 reference_value: -3.652 group: XH-F tags: "FH-F,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.29 fluorine ... phosphine 0.95 curve: 5.29 curve_name: fluorine ... phosphine curve_x: 0.95 shortname: 5.29_0.95_F2--phosphine geometry: NCIA_HB300SPXx10:5.29_095 reference_value: -4.181 group: XH-F tags: "FH-F,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.29 fluorine ... phosphine 1.00 curve: 5.29 curve_name: fluorine ... phosphine curve_x: 1.00 shortname: 5.29_1.00_F2--phosphine geometry: NCIA_HB300SPXx10:5.29_100 reference_value: -4.352 group: XH-F tags: "FH-F,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.29 fluorine ... phosphine 1.05 curve: 5.29 curve_name: fluorine ... phosphine curve_x: 1.05 shortname: 5.29_1.05_F2--phosphine geometry: NCIA_HB300SPXx10:5.29_105 reference_value: -4.302 group: XH-F tags: "FH-F,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.29 fluorine ... phosphine 1.10 curve: 5.29 curve_name: fluorine ... phosphine curve_x: 1.10 shortname: 5.29_1.10_F2--phosphine geometry: NCIA_HB300SPXx10:5.29_110 reference_value: -4.122 group: XH-F tags: "FH-F,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.29 fluorine ... phosphine 1.25 curve: 5.29 curve_name: fluorine ... phosphine curve_x: 1.25 shortname: 5.29_1.25_F2--phosphine geometry: NCIA_HB300SPXx10:5.29_125 reference_value: -3.300 group: XH-F tags: "FH-F,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.29 fluorine ... phosphine 1.50 curve: 5.29 curve_name: fluorine ... phosphine curve_x: 1.50 shortname: 5.29_1.50_F2--phosphine geometry: NCIA_HB300SPXx10:5.29_150 reference_value: -2.076 group: XH-F tags: "FH-F,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.29 fluorine ... phosphine 2.00 curve: 5.29 curve_name: fluorine ... phosphine curve_x: 2.00 shortname: 5.29_2.00_F2--phosphine geometry: NCIA_HB300SPXx10:5.29_200 reference_value: -0.905 group: XH-F tags: "FH-F,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.30 hydrogenfluoride ... hydrogenfluoride 0.80 curve: 5.30 curve_name: hydrogenfluoride ... hydrogenfluoride curve_x: 0.80 shortname: 5.30_0.80_hydrogenfluoride--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.30_080 reference_value: -0.784 group: XH-F tags: "FH-F,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.30 hydrogenfluoride ... hydrogenfluoride 0.85 curve: 5.30 curve_name: hydrogenfluoride ... hydrogenfluoride curve_x: 0.85 shortname: 5.30_0.85_hydrogenfluoride--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.30_085 reference_value: -2.788 group: XH-F tags: "FH-F,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.30 hydrogenfluoride ... hydrogenfluoride 0.90 curve: 5.30 curve_name: hydrogenfluoride ... hydrogenfluoride curve_x: 0.90 shortname: 5.30_0.90_hydrogenfluoride--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.30_090 reference_value: -3.909 group: XH-F tags: "FH-F,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.30 hydrogenfluoride ... hydrogenfluoride 0.95 curve: 5.30 curve_name: hydrogenfluoride ... hydrogenfluoride curve_x: 0.95 shortname: 5.30_0.95_hydrogenfluoride--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.30_095 reference_value: -4.452 group: XH-F tags: "FH-F,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.30 hydrogenfluoride ... hydrogenfluoride 1.00 curve: 5.30 curve_name: hydrogenfluoride ... hydrogenfluoride curve_x: 1.00 shortname: 5.30_1.00_hydrogenfluoride--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.30_100 reference_value: -4.624 group: XH-F tags: "FH-F,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.30 hydrogenfluoride ... hydrogenfluoride 1.05 curve: 5.30 curve_name: hydrogenfluoride ... hydrogenfluoride curve_x: 1.05 shortname: 5.30_1.05_hydrogenfluoride--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.30_105 reference_value: -4.567 group: XH-F tags: "FH-F,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.30 hydrogenfluoride ... hydrogenfluoride 1.10 curve: 5.30 curve_name: hydrogenfluoride ... hydrogenfluoride curve_x: 1.10 shortname: 5.30_1.10_hydrogenfluoride--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.30_110 reference_value: -4.374 group: XH-F tags: "FH-F,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.30 hydrogenfluoride ... hydrogenfluoride 1.25 curve: 5.30 curve_name: hydrogenfluoride ... hydrogenfluoride curve_x: 1.25 shortname: 5.30_1.25_hydrogenfluoride--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.30_125 reference_value: -3.500 group: XH-F tags: "FH-F,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.30 hydrogenfluoride ... hydrogenfluoride 1.50 curve: 5.30 curve_name: hydrogenfluoride ... hydrogenfluoride curve_x: 1.50 shortname: 5.30_1.50_hydrogenfluoride--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.30_150 reference_value: -2.195 group: XH-F tags: "FH-F,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.30 hydrogenfluoride ... hydrogenfluoride 2.00 curve: 5.30 curve_name: hydrogenfluoride ... hydrogenfluoride curve_x: 2.00 shortname: 5.30_2.00_hydrogenfluoride--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.30_200 reference_value: -0.935 group: XH-F tags: "FH-F,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.31 hydrogenfluoride ... methylfluoride 0.80 curve: 5.31 curve_name: hydrogenfluoride ... methylfluoride curve_x: 0.80 shortname: 5.31_0.80_hydrogenfluoride--methylfluoride geometry: NCIA_HB300SPXx10:5.31_080 reference_value: -1.784 group: XH-F tags: "FH-F,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.31 hydrogenfluoride ... methylfluoride 0.85 curve: 5.31 curve_name: hydrogenfluoride ... methylfluoride curve_x: 0.85 shortname: 5.31_0.85_hydrogenfluoride--methylfluoride geometry: NCIA_HB300SPXx10:5.31_085 reference_value: -4.088 group: XH-F tags: "FH-F,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.31 hydrogenfluoride ... methylfluoride 0.90 curve: 5.31 curve_name: hydrogenfluoride ... methylfluoride curve_x: 0.90 shortname: 5.31_0.90_hydrogenfluoride--methylfluoride geometry: NCIA_HB300SPXx10:5.31_090 reference_value: -5.374 group: XH-F tags: "FH-F,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.31 hydrogenfluoride ... methylfluoride 0.95 curve: 5.31 curve_name: hydrogenfluoride ... methylfluoride curve_x: 0.95 shortname: 5.31_0.95_hydrogenfluoride--methylfluoride geometry: NCIA_HB300SPXx10:5.31_095 reference_value: -5.987 group: XH-F tags: "FH-F,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.31 hydrogenfluoride ... methylfluoride 1.00 curve: 5.31 curve_name: hydrogenfluoride ... methylfluoride curve_x: 1.00 shortname: 5.31_1.00_hydrogenfluoride--methylfluoride geometry: NCIA_HB300SPXx10:5.31_100 reference_value: -6.166 group: XH-F tags: "FH-F,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.31 hydrogenfluoride ... methylfluoride 1.05 curve: 5.31 curve_name: hydrogenfluoride ... methylfluoride curve_x: 1.05 shortname: 5.31_1.05_hydrogenfluoride--methylfluoride geometry: NCIA_HB300SPXx10:5.31_105 reference_value: -6.070 group: XH-F tags: "FH-F,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.31 hydrogenfluoride ... methylfluoride 1.10 curve: 5.31 curve_name: hydrogenfluoride ... methylfluoride curve_x: 1.10 shortname: 5.31_1.10_hydrogenfluoride--methylfluoride geometry: NCIA_HB300SPXx10:5.31_110 reference_value: -5.810 group: XH-F tags: "FH-F,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.31 hydrogenfluoride ... methylfluoride 1.25 curve: 5.31 curve_name: hydrogenfluoride ... methylfluoride curve_x: 1.25 shortname: 5.31_1.25_hydrogenfluoride--methylfluoride geometry: NCIA_HB300SPXx10:5.31_125 reference_value: -4.663 group: XH-F tags: "FH-F,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.31 hydrogenfluoride ... methylfluoride 1.50 curve: 5.31 curve_name: hydrogenfluoride ... methylfluoride curve_x: 1.50 shortname: 5.31_1.50_hydrogenfluoride--methylfluoride geometry: NCIA_HB300SPXx10:5.31_150 reference_value: -2.932 group: XH-F tags: "FH-F,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.31 hydrogenfluoride ... methylfluoride 2.00 curve: 5.31 curve_name: hydrogenfluoride ... methylfluoride curve_x: 2.00 shortname: 5.31_2.00_hydrogenfluoride--methylfluoride geometry: NCIA_HB300SPXx10:5.31_200 reference_value: -1.230 group: XH-F tags: "FH-F,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.32 hydrogenfluoride ... difluorophosphine 0.80 curve: 5.32 curve_name: hydrogenfluoride ... difluorophosphine curve_x: 0.80 shortname: 5.32_0.80_hydrogenfluoride--phosphineF2 geometry: NCIA_HB300SPXx10:5.32_080 reference_value: -0.043 group: XH-F tags: "FH-F,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.32 hydrogenfluoride ... difluorophosphine 0.85 curve: 5.32 curve_name: hydrogenfluoride ... difluorophosphine curve_x: 0.85 shortname: 5.32_0.85_hydrogenfluoride--phosphineF2 geometry: NCIA_HB300SPXx10:5.32_085 reference_value: -1.863 group: XH-F tags: "FH-F,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.32 hydrogenfluoride ... difluorophosphine 0.90 curve: 5.32 curve_name: hydrogenfluoride ... difluorophosphine curve_x: 0.90 shortname: 5.32_0.90_hydrogenfluoride--phosphineF2 geometry: NCIA_HB300SPXx10:5.32_090 reference_value: -2.875 group: XH-F tags: "FH-F,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.32 hydrogenfluoride ... difluorophosphine 0.95 curve: 5.32 curve_name: hydrogenfluoride ... difluorophosphine curve_x: 0.95 shortname: 5.32_0.95_hydrogenfluoride--phosphineF2 geometry: NCIA_HB300SPXx10:5.32_095 reference_value: -3.362 group: XH-F tags: "FH-F,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.32 hydrogenfluoride ... difluorophosphine 1.00 curve: 5.32 curve_name: hydrogenfluoride ... difluorophosphine curve_x: 1.00 shortname: 5.32_1.00_hydrogenfluoride--phosphineF2 geometry: NCIA_HB300SPXx10:5.32_100 reference_value: -3.518 group: XH-F tags: "FH-F,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.32 hydrogenfluoride ... difluorophosphine 1.05 curve: 5.32 curve_name: hydrogenfluoride ... difluorophosphine curve_x: 1.05 shortname: 5.32_1.05_hydrogenfluoride--phosphineF2 geometry: NCIA_HB300SPXx10:5.32_105 reference_value: -3.471 group: XH-F tags: "FH-F,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.32 hydrogenfluoride ... difluorophosphine 1.10 curve: 5.32 curve_name: hydrogenfluoride ... difluorophosphine curve_x: 1.10 shortname: 5.32_1.10_hydrogenfluoride--phosphineF2 geometry: NCIA_HB300SPXx10:5.32_110 reference_value: -3.307 group: XH-F tags: "FH-F,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.32 hydrogenfluoride ... difluorophosphine 1.25 curve: 5.32 curve_name: hydrogenfluoride ... difluorophosphine curve_x: 1.25 shortname: 5.32_1.25_hydrogenfluoride--phosphineF2 geometry: NCIA_HB300SPXx10:5.32_125 reference_value: -2.575 group: XH-F tags: "FH-F,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.32 hydrogenfluoride ... difluorophosphine 1.50 curve: 5.32 curve_name: hydrogenfluoride ... difluorophosphine curve_x: 1.50 shortname: 5.32_1.50_hydrogenfluoride--phosphineF2 geometry: NCIA_HB300SPXx10:5.32_150 reference_value: -1.523 group: XH-F tags: "FH-F,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.32 hydrogenfluoride ... difluorophosphine 2.00 curve: 5.32 curve_name: hydrogenfluoride ... difluorophosphine curve_x: 2.00 shortname: 5.32_2.00_hydrogenfluoride--phosphineF2 geometry: NCIA_HB300SPXx10:5.32_200 reference_value: -0.578 group: XH-F tags: "FH-F,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.33 hydrogenfluoride ... tetrafluoromethane 0.80 curve: 5.33 curve_name: hydrogenfluoride ... tetrafluoromethane curve_x: 0.80 shortname: 5.33_0.80_hydrogenfluoride--tetraFmethane geometry: NCIA_HB300SPXx10:5.33_080 reference_value: 0.865 group: XH-F tags: "FH-F,scaling0.80,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 5.33 hydrogenfluoride ... tetrafluoromethane 0.85 curve: 5.33 curve_name: hydrogenfluoride ... tetrafluoromethane curve_x: 0.85 shortname: 5.33_0.85_hydrogenfluoride--tetraFmethane geometry: NCIA_HB300SPXx10:5.33_085 reference_value: -0.266 group: XH-F tags: "FH-F,scaling0.85,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 5.33 hydrogenfluoride ... tetrafluoromethane 0.90 curve: 5.33 curve_name: hydrogenfluoride ... tetrafluoromethane curve_x: 0.90 shortname: 5.33_0.90_hydrogenfluoride--tetraFmethane geometry: NCIA_HB300SPXx10:5.33_090 reference_value: -0.876 group: XH-F tags: "FH-F,scaling0.90,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 5.33 hydrogenfluoride ... tetrafluoromethane 0.95 curve: 5.33 curve_name: hydrogenfluoride ... tetrafluoromethane curve_x: 0.95 shortname: 5.33_0.95_hydrogenfluoride--tetraFmethane geometry: NCIA_HB300SPXx10:5.33_095 reference_value: -1.166 group: XH-F tags: "FH-F,scaling0.95,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 5.33 hydrogenfluoride ... tetrafluoromethane 1.00 curve: 5.33 curve_name: hydrogenfluoride ... tetrafluoromethane curve_x: 1.00 shortname: 5.33_1.00_hydrogenfluoride--tetraFmethane geometry: NCIA_HB300SPXx10:5.33_100 reference_value: -1.263 group: XH-F tags: "FH-F,scaling1.00,equilibrium,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 5.33 hydrogenfluoride ... tetrafluoromethane 1.05 curve: 5.33 curve_name: hydrogenfluoride ... tetrafluoromethane curve_x: 1.05 shortname: 5.33_1.05_hydrogenfluoride--tetraFmethane geometry: NCIA_HB300SPXx10:5.33_105 reference_value: -1.249 group: XH-F tags: "FH-F,scaling1.05,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 5.33 hydrogenfluoride ... tetrafluoromethane 1.10 curve: 5.33 curve_name: hydrogenfluoride ... tetrafluoromethane curve_x: 1.10 shortname: 5.33_1.10_hydrogenfluoride--tetraFmethane geometry: NCIA_HB300SPXx10:5.33_110 reference_value: -1.175 group: XH-F tags: "FH-F,scaling1.10,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 5.33 hydrogenfluoride ... tetrafluoromethane 1.25 curve: 5.33 curve_name: hydrogenfluoride ... tetrafluoromethane curve_x: 1.25 shortname: 5.33_1.25_hydrogenfluoride--tetraFmethane geometry: NCIA_HB300SPXx10:5.33_125 reference_value: -0.854 group: XH-F tags: "FH-F,scaling1.25,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 5.33 hydrogenfluoride ... tetrafluoromethane 1.50 curve: 5.33 curve_name: hydrogenfluoride ... tetrafluoromethane curve_x: 1.50 shortname: 5.33_1.50_hydrogenfluoride--tetraFmethane geometry: NCIA_HB300SPXx10:5.33_150 reference_value: -0.441 group: XH-F tags: "FH-F,scaling1.50,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 5.33 hydrogenfluoride ... tetrafluoromethane 2.00 curve: 5.33 curve_name: hydrogenfluoride ... tetrafluoromethane curve_x: 2.00 shortname: 5.33_2.00_hydrogenfluoride--tetraFmethane geometry: NCIA_HB300SPXx10:5.33_200 reference_value: -0.134 group: XH-F tags: "FH-F,scaling2.00,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 5.34 hydrogenchloride ... hydrogenfluoride 0.80 curve: 5.34 curve_name: hydrogenchloride ... hydrogenfluoride curve_x: 0.80 shortname: 5.34_0.80_hydrogenchloride--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.34_080 reference_value: -0.081 group: XH-F tags: "ClH-F,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.34 hydrogenchloride ... hydrogenfluoride 0.85 curve: 5.34 curve_name: hydrogenchloride ... hydrogenfluoride curve_x: 0.85 shortname: 5.34_0.85_hydrogenchloride--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.34_085 reference_value: -1.458 group: XH-F tags: "ClH-F,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.34 hydrogenchloride ... hydrogenfluoride 0.90 curve: 5.34 curve_name: hydrogenchloride ... hydrogenfluoride curve_x: 0.90 shortname: 5.34_0.90_hydrogenchloride--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.34_090 reference_value: -2.239 group: XH-F tags: "ClH-F,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.34 hydrogenchloride ... hydrogenfluoride 0.95 curve: 5.34 curve_name: hydrogenchloride ... hydrogenfluoride curve_x: 0.95 shortname: 5.34_0.95_hydrogenchloride--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.34_095 reference_value: -2.627 group: XH-F tags: "ClH-F,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.34 hydrogenchloride ... hydrogenfluoride 1.00 curve: 5.34 curve_name: hydrogenchloride ... hydrogenfluoride curve_x: 1.00 shortname: 5.34_1.00_hydrogenchloride--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.34_100 reference_value: -2.762 group: XH-F tags: "ClH-F,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.34 hydrogenchloride ... hydrogenfluoride 1.05 curve: 5.34 curve_name: hydrogenchloride ... hydrogenfluoride curve_x: 1.05 shortname: 5.34_1.05_hydrogenchloride--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.34_105 reference_value: -2.740 group: XH-F tags: "ClH-F,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.34 hydrogenchloride ... hydrogenfluoride 1.10 curve: 5.34 curve_name: hydrogenchloride ... hydrogenfluoride curve_x: 1.10 shortname: 5.34_1.10_hydrogenchloride--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.34_110 reference_value: -2.626 group: XH-F tags: "ClH-F,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.34 hydrogenchloride ... hydrogenfluoride 1.25 curve: 5.34 curve_name: hydrogenchloride ... hydrogenfluoride curve_x: 1.25 shortname: 5.34_1.25_hydrogenchloride--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.34_125 reference_value: -2.083 group: XH-F tags: "ClH-F,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.34 hydrogenchloride ... hydrogenfluoride 1.50 curve: 5.34 curve_name: hydrogenchloride ... hydrogenfluoride curve_x: 1.50 shortname: 5.34_1.50_hydrogenchloride--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.34_150 reference_value: -1.274 group: XH-F tags: "ClH-F,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.34 hydrogenchloride ... hydrogenfluoride 2.00 curve: 5.34 curve_name: hydrogenchloride ... hydrogenfluoride curve_x: 2.00 shortname: 5.34_2.00_hydrogenchloride--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.34_200 reference_value: -0.520 group: XH-F tags: "ClH-F,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.35 hydrogenchloride ... methylfluoride 0.80 curve: 5.35 curve_name: hydrogenchloride ... methylfluoride curve_x: 0.80 shortname: 5.35_0.80_hydrogenchloride--methylfluoride geometry: NCIA_HB300SPXx10:5.35_080 reference_value: -0.910 group: XH-F tags: "ClH-F,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.35 hydrogenchloride ... methylfluoride 0.85 curve: 5.35 curve_name: hydrogenchloride ... methylfluoride curve_x: 0.85 shortname: 5.35_0.85_hydrogenchloride--methylfluoride geometry: NCIA_HB300SPXx10:5.35_085 reference_value: -2.492 group: XH-F tags: "ClH-F,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.35 hydrogenchloride ... methylfluoride 0.90 curve: 5.35 curve_name: hydrogenchloride ... methylfluoride curve_x: 0.90 shortname: 5.35_0.90_hydrogenchloride--methylfluoride geometry: NCIA_HB300SPXx10:5.35_090 reference_value: -3.386 group: XH-F tags: "ClH-F,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.35 hydrogenchloride ... methylfluoride 0.95 curve: 5.35 curve_name: hydrogenchloride ... methylfluoride curve_x: 0.95 shortname: 5.35_0.95_hydrogenchloride--methylfluoride geometry: NCIA_HB300SPXx10:5.35_095 reference_value: -3.820 group: XH-F tags: "ClH-F,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.35 hydrogenchloride ... methylfluoride 1.00 curve: 5.35 curve_name: hydrogenchloride ... methylfluoride curve_x: 1.00 shortname: 5.35_1.00_hydrogenchloride--methylfluoride geometry: NCIA_HB300SPXx10:5.35_100 reference_value: -3.953 group: XH-F tags: "ClH-F,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.35 hydrogenchloride ... methylfluoride 1.05 curve: 5.35 curve_name: hydrogenchloride ... methylfluoride curve_x: 1.05 shortname: 5.35_1.05_hydrogenchloride--methylfluoride geometry: NCIA_HB300SPXx10:5.35_105 reference_value: -3.897 group: XH-F tags: "ClH-F,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.35 hydrogenchloride ... methylfluoride 1.10 curve: 5.35 curve_name: hydrogenchloride ... methylfluoride curve_x: 1.10 shortname: 5.35_1.10_hydrogenchloride--methylfluoride geometry: NCIA_HB300SPXx10:5.35_110 reference_value: -3.726 group: XH-F tags: "ClH-F,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.35 hydrogenchloride ... methylfluoride 1.25 curve: 5.35 curve_name: hydrogenchloride ... methylfluoride curve_x: 1.25 shortname: 5.35_1.25_hydrogenchloride--methylfluoride geometry: NCIA_HB300SPXx10:5.35_125 reference_value: -2.959 group: XH-F tags: "ClH-F,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.35 hydrogenchloride ... methylfluoride 1.50 curve: 5.35 curve_name: hydrogenchloride ... methylfluoride curve_x: 1.50 shortname: 5.35_1.50_hydrogenchloride--methylfluoride geometry: NCIA_HB300SPXx10:5.35_150 reference_value: -1.808 group: XH-F tags: "ClH-F,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.35 hydrogenchloride ... methylfluoride 2.00 curve: 5.35 curve_name: hydrogenchloride ... methylfluoride curve_x: 2.00 shortname: 5.35_2.00_hydrogenchloride--methylfluoride geometry: NCIA_HB300SPXx10:5.35_200 reference_value: -0.716 group: XH-F tags: "ClH-F,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.36 hydrogenchloride ... tetrafluoromethane 0.80 curve: 5.36 curve_name: hydrogenchloride ... tetrafluoromethane curve_x: 0.80 shortname: 5.36_0.80_hydrogenchloride--tetraFmethane geometry: NCIA_HB300SPXx10:5.36_080 reference_value: 0.510 group: XH-F tags: "ClH-F,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.36 hydrogenchloride ... tetrafluoromethane 0.85 curve: 5.36 curve_name: hydrogenchloride ... tetrafluoromethane curve_x: 0.85 shortname: 5.36_0.85_hydrogenchloride--tetraFmethane geometry: NCIA_HB300SPXx10:5.36_085 reference_value: -0.282 group: XH-F tags: "ClH-F,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.36 hydrogenchloride ... tetrafluoromethane 0.90 curve: 5.36 curve_name: hydrogenchloride ... tetrafluoromethane curve_x: 0.90 shortname: 5.36_0.90_hydrogenchloride--tetraFmethane geometry: NCIA_HB300SPXx10:5.36_090 reference_value: -0.686 group: XH-F tags: "ClH-F,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.36 hydrogenchloride ... tetrafluoromethane 0.95 curve: 5.36 curve_name: hydrogenchloride ... tetrafluoromethane curve_x: 0.95 shortname: 5.36_0.95_hydrogenchloride--tetraFmethane geometry: NCIA_HB300SPXx10:5.36_095 reference_value: -0.856 group: XH-F tags: "ClH-F,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.36 hydrogenchloride ... tetrafluoromethane 1.00 curve: 5.36 curve_name: hydrogenchloride ... tetrafluoromethane curve_x: 1.00 shortname: 5.36_1.00_hydrogenchloride--tetraFmethane geometry: NCIA_HB300SPXx10:5.36_100 reference_value: -0.891 group: XH-F tags: "ClH-F,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.36 hydrogenchloride ... tetrafluoromethane 1.05 curve: 5.36 curve_name: hydrogenchloride ... tetrafluoromethane curve_x: 1.05 shortname: 5.36_1.05_hydrogenchloride--tetraFmethane geometry: NCIA_HB300SPXx10:5.36_105 reference_value: -0.854 group: XH-F tags: "ClH-F,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.36 hydrogenchloride ... tetrafluoromethane 1.10 curve: 5.36 curve_name: hydrogenchloride ... tetrafluoromethane curve_x: 1.10 shortname: 5.36_1.10_hydrogenchloride--tetraFmethane geometry: NCIA_HB300SPXx10:5.36_110 reference_value: -0.782 group: XH-F tags: "ClH-F,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.36 hydrogenchloride ... tetrafluoromethane 1.25 curve: 5.36 curve_name: hydrogenchloride ... tetrafluoromethane curve_x: 1.25 shortname: 5.36_1.25_hydrogenchloride--tetraFmethane geometry: NCIA_HB300SPXx10:5.36_125 reference_value: -0.526 group: XH-F tags: "ClH-F,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.36 hydrogenchloride ... tetrafluoromethane 1.50 curve: 5.36 curve_name: hydrogenchloride ... tetrafluoromethane curve_x: 1.50 shortname: 5.36_1.50_hydrogenchloride--tetraFmethane geometry: NCIA_HB300SPXx10:5.36_150 reference_value: -0.241 group: XH-F tags: "ClH-F,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.36 hydrogenchloride ... tetrafluoromethane 2.00 curve: 5.36 curve_name: hydrogenchloride ... tetrafluoromethane curve_x: 2.00 shortname: 5.36_2.00_hydrogenchloride--tetraFmethane geometry: NCIA_HB300SPXx10:5.36_200 reference_value: -0.059 group: XH-F tags: "ClH-F,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.37 hydrogenbromide ... hydrogenfluoride 0.80 curve: 5.37 curve_name: hydrogenbromide ... hydrogenfluoride curve_x: 0.80 shortname: 5.37_0.80_hydrogenbromide--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.37_080 reference_value: -0.009 group: XH-F tags: "BrH-F,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.37 hydrogenbromide ... hydrogenfluoride 0.85 curve: 5.37 curve_name: hydrogenbromide ... hydrogenfluoride curve_x: 0.85 shortname: 5.37_0.85_hydrogenbromide--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.37_085 reference_value: -1.185 group: XH-F tags: "BrH-F,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.37 hydrogenbromide ... hydrogenfluoride 0.90 curve: 5.37 curve_name: hydrogenbromide ... hydrogenfluoride curve_x: 0.90 shortname: 5.37_0.90_hydrogenbromide--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.37_090 reference_value: -1.853 group: XH-F tags: "BrH-F,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.37 hydrogenbromide ... hydrogenfluoride 0.95 curve: 5.37 curve_name: hydrogenbromide ... hydrogenfluoride curve_x: 0.95 shortname: 5.37_0.95_hydrogenbromide--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.37_095 reference_value: -2.188 group: XH-F tags: "BrH-F,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.37 hydrogenbromide ... hydrogenfluoride 1.00 curve: 5.37 curve_name: hydrogenbromide ... hydrogenfluoride curve_x: 1.00 shortname: 5.37_1.00_hydrogenbromide--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.37_100 reference_value: -2.305 group: XH-F tags: "BrH-F,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.37 hydrogenbromide ... hydrogenfluoride 1.05 curve: 5.37 curve_name: hydrogenbromide ... hydrogenfluoride curve_x: 1.05 shortname: 5.37_1.05_hydrogenbromide--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.37_105 reference_value: -2.288 group: XH-F tags: "BrH-F,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.37 hydrogenbromide ... hydrogenfluoride 1.10 curve: 5.37 curve_name: hydrogenbromide ... hydrogenfluoride curve_x: 1.10 shortname: 5.37_1.10_hydrogenbromide--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.37_110 reference_value: -2.192 group: XH-F tags: "BrH-F,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.37 hydrogenbromide ... hydrogenfluoride 1.25 curve: 5.37 curve_name: hydrogenbromide ... hydrogenfluoride curve_x: 1.25 shortname: 5.37_1.25_hydrogenbromide--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.37_125 reference_value: -1.728 group: XH-F tags: "BrH-F,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.37 hydrogenbromide ... hydrogenfluoride 1.50 curve: 5.37 curve_name: hydrogenbromide ... hydrogenfluoride curve_x: 1.50 shortname: 5.37_1.50_hydrogenbromide--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.37_150 reference_value: -1.043 group: XH-F tags: "BrH-F,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.37 hydrogenbromide ... hydrogenfluoride 2.00 curve: 5.37 curve_name: hydrogenbromide ... hydrogenfluoride curve_x: 2.00 shortname: 5.37_2.00_hydrogenbromide--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.37_200 reference_value: -0.413 group: XH-F tags: "BrH-F,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.38 hydrogenbromide ... methylfluoride 0.80 curve: 5.38 curve_name: hydrogenbromide ... methylfluoride curve_x: 0.80 shortname: 5.38_0.80_hydrogenbromide--methylfluoride geometry: NCIA_HB300SPXx10:5.38_080 reference_value: -0.844 group: XH-F tags: "BrH-F,scaling0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.38 hydrogenbromide ... methylfluoride 0.85 curve: 5.38 curve_name: hydrogenbromide ... methylfluoride curve_x: 0.85 shortname: 5.38_0.85_hydrogenbromide--methylfluoride geometry: NCIA_HB300SPXx10:5.38_085 reference_value: -2.189 group: XH-F tags: "BrH-F,scaling0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.38 hydrogenbromide ... methylfluoride 0.90 curve: 5.38 curve_name: hydrogenbromide ... methylfluoride curve_x: 0.90 shortname: 5.38_0.90_hydrogenbromide--methylfluoride geometry: NCIA_HB300SPXx10:5.38_090 reference_value: -2.952 group: XH-F tags: "BrH-F,scaling0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.38 hydrogenbromide ... methylfluoride 0.95 curve: 5.38 curve_name: hydrogenbromide ... methylfluoride curve_x: 0.95 shortname: 5.38_0.95_hydrogenbromide--methylfluoride geometry: NCIA_HB300SPXx10:5.38_095 reference_value: -3.322 group: XH-F tags: "BrH-F,scaling0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.38 hydrogenbromide ... methylfluoride 1.00 curve: 5.38 curve_name: hydrogenbromide ... methylfluoride curve_x: 1.00 shortname: 5.38_1.00_hydrogenbromide--methylfluoride geometry: NCIA_HB300SPXx10:5.38_100 reference_value: -3.433 group: XH-F tags: "BrH-F,scaling1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.38 hydrogenbromide ... methylfluoride 1.05 curve: 5.38 curve_name: hydrogenbromide ... methylfluoride curve_x: 1.05 shortname: 5.38_1.05_hydrogenbromide--methylfluoride geometry: NCIA_HB300SPXx10:5.38_105 reference_value: -3.380 group: XH-F tags: "BrH-F,scaling1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.38 hydrogenbromide ... methylfluoride 1.10 curve: 5.38 curve_name: hydrogenbromide ... methylfluoride curve_x: 1.10 shortname: 5.38_1.10_hydrogenbromide--methylfluoride geometry: NCIA_HB300SPXx10:5.38_110 reference_value: -3.229 group: XH-F tags: "BrH-F,scaling1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.38 hydrogenbromide ... methylfluoride 1.25 curve: 5.38 curve_name: hydrogenbromide ... methylfluoride curve_x: 1.25 shortname: 5.38_1.25_hydrogenbromide--methylfluoride geometry: NCIA_HB300SPXx10:5.38_125 reference_value: -2.551 group: XH-F tags: "BrH-F,scaling1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.38 hydrogenbromide ... methylfluoride 1.50 curve: 5.38 curve_name: hydrogenbromide ... methylfluoride curve_x: 1.50 shortname: 5.38_1.50_hydrogenbromide--methylfluoride geometry: NCIA_HB300SPXx10:5.38_150 reference_value: -1.538 group: XH-F tags: "BrH-F,scaling1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.38 hydrogenbromide ... methylfluoride 2.00 curve: 5.38 curve_name: hydrogenbromide ... methylfluoride curve_x: 2.00 shortname: 5.38_2.00_hydrogenbromide--methylfluoride geometry: NCIA_HB300SPXx10:5.38_200 reference_value: -0.590 group: XH-F tags: "BrH-F,scaling2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.39 hydrogeniodide ... fluorine 0.80 curve: 5.39 curve_name: hydrogeniodide ... fluorine curve_x: 0.80 shortname: 5.39_0.80_hydrogeniodide--F2 geometry: NCIA_HB300SPXx10:5.39_080 reference_value: 0.487 group: XH-F tags: "IH-F,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.39 hydrogeniodide ... fluorine 0.85 curve: 5.39 curve_name: hydrogeniodide ... fluorine curve_x: 0.85 shortname: 5.39_0.85_hydrogeniodide--F2 geometry: NCIA_HB300SPXx10:5.39_085 reference_value: -0.057 group: XH-F tags: "IH-F,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.39 hydrogeniodide ... fluorine 0.90 curve: 5.39 curve_name: hydrogeniodide ... fluorine curve_x: 0.90 shortname: 5.39_0.90_hydrogeniodide--F2 geometry: NCIA_HB300SPXx10:5.39_090 reference_value: -0.340 group: XH-F tags: "IH-F,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.39 hydrogeniodide ... fluorine 0.95 curve: 5.39 curve_name: hydrogeniodide ... fluorine curve_x: 0.95 shortname: 5.39_0.95_hydrogeniodide--F2 geometry: NCIA_HB300SPXx10:5.39_095 reference_value: -0.469 group: XH-F tags: "IH-F,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.39 hydrogeniodide ... fluorine 1.00 curve: 5.39 curve_name: hydrogeniodide ... fluorine curve_x: 1.00 shortname: 5.39_1.00_hydrogeniodide--F2 geometry: NCIA_HB300SPXx10:5.39_100 reference_value: -0.507 group: XH-F tags: "IH-F,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.39 hydrogeniodide ... fluorine 1.05 curve: 5.39 curve_name: hydrogeniodide ... fluorine curve_x: 1.05 shortname: 5.39_1.05_hydrogeniodide--F2 geometry: NCIA_HB300SPXx10:5.39_105 reference_value: -0.495 group: XH-F tags: "IH-F,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.39 hydrogeniodide ... fluorine 1.10 curve: 5.39 curve_name: hydrogeniodide ... fluorine curve_x: 1.10 shortname: 5.39_1.10_hydrogeniodide--F2 geometry: NCIA_HB300SPXx10:5.39_110 reference_value: -0.458 group: XH-F tags: "IH-F,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.39 hydrogeniodide ... fluorine 1.25 curve: 5.39 curve_name: hydrogeniodide ... fluorine curve_x: 1.25 shortname: 5.39_1.25_hydrogeniodide--F2 geometry: NCIA_HB300SPXx10:5.39_125 reference_value: -0.316 group: XH-F tags: "IH-F,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.39 hydrogeniodide ... fluorine 1.50 curve: 5.39 curve_name: hydrogeniodide ... fluorine curve_x: 1.50 shortname: 5.39_1.50_hydrogeniodide--F2 geometry: NCIA_HB300SPXx10:5.39_150 reference_value: -0.150 group: XH-F tags: "IH-F,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.39 hydrogeniodide ... fluorine 2.00 curve: 5.39 curve_name: hydrogeniodide ... fluorine curve_x: 2.00 shortname: 5.39_2.00_hydrogeniodide--F2 geometry: NCIA_HB300SPXx10:5.39_200 reference_value: -0.040 group: XH-F tags: "IH-F,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.40 hydrogeniodide ... hydrogenfluoride 0.80 curve: 5.40 curve_name: hydrogeniodide ... hydrogenfluoride curve_x: 0.80 shortname: 5.40_0.80_hydrogeniodide--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.40_080 reference_value: 0.252 group: XH-F tags: "IH-F,scaling0.80,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.40 hydrogeniodide ... hydrogenfluoride 0.85 curve: 5.40 curve_name: hydrogeniodide ... hydrogenfluoride curve_x: 0.85 shortname: 5.40_0.85_hydrogeniodide--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.40_085 reference_value: -0.726 group: XH-F tags: "IH-F,scaling0.85,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.40 hydrogeniodide ... hydrogenfluoride 0.90 curve: 5.40 curve_name: hydrogeniodide ... hydrogenfluoride curve_x: 0.90 shortname: 5.40_0.90_hydrogeniodide--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.40_090 reference_value: -1.281 group: XH-F tags: "IH-F,scaling0.90,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.40 hydrogeniodide ... hydrogenfluoride 0.95 curve: 5.40 curve_name: hydrogeniodide ... hydrogenfluoride curve_x: 0.95 shortname: 5.40_0.95_hydrogeniodide--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.40_095 reference_value: -1.559 group: XH-F tags: "IH-F,scaling0.95,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.40 hydrogeniodide ... hydrogenfluoride 1.00 curve: 5.40 curve_name: hydrogeniodide ... hydrogenfluoride curve_x: 1.00 shortname: 5.40_1.00_hydrogeniodide--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.40_100 reference_value: -1.658 group: XH-F tags: "IH-F,scaling1.00,equilibrium,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.40 hydrogeniodide ... hydrogenfluoride 1.05 curve: 5.40 curve_name: hydrogeniodide ... hydrogenfluoride curve_x: 1.05 shortname: 5.40_1.05_hydrogeniodide--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.40_105 reference_value: -1.648 group: XH-F tags: "IH-F,scaling1.05,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.40 hydrogeniodide ... hydrogenfluoride 1.10 curve: 5.40 curve_name: hydrogeniodide ... hydrogenfluoride curve_x: 1.10 shortname: 5.40_1.10_hydrogeniodide--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.40_110 reference_value: -1.574 group: XH-F tags: "IH-F,scaling1.10,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.40 hydrogeniodide ... hydrogenfluoride 1.25 curve: 5.40 curve_name: hydrogeniodide ... hydrogenfluoride curve_x: 1.25 shortname: 5.40_1.25_hydrogeniodide--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.40_125 reference_value: -1.219 group: XH-F tags: "IH-F,scaling1.25,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.40 hydrogeniodide ... hydrogenfluoride 1.50 curve: 5.40 curve_name: hydrogeniodide ... hydrogenfluoride curve_x: 1.50 shortname: 5.40_1.50_hydrogeniodide--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.40_150 reference_value: -0.712 group: XH-F tags: "IH-F,scaling1.50,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.40 hydrogeniodide ... hydrogenfluoride 2.00 curve: 5.40 curve_name: hydrogeniodide ... hydrogenfluoride curve_x: 2.00 shortname: 5.40_2.00_hydrogeniodide--hydrogenfluoride geometry: NCIA_HB300SPXx10:5.40_200 reference_value: -0.268 group: XH-F tags: "IH-F,scaling2.00,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.41 hydrogeniodide ... methylfluoride 0.80 curve: 5.41 curve_name: hydrogeniodide ... methylfluoride curve_x: 0.80 shortname: 5.41_0.80_hydrogeniodide--methylfluoride geometry: NCIA_HB300SPXx10:5.41_080 reference_value: -0.425 group: XH-F tags: "IH-F,scaling0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.41 hydrogeniodide ... methylfluoride 0.85 curve: 5.41 curve_name: hydrogeniodide ... methylfluoride curve_x: 0.85 shortname: 5.41_0.85_hydrogeniodide--methylfluoride geometry: NCIA_HB300SPXx10:5.41_085 reference_value: -1.572 group: XH-F tags: "IH-F,scaling0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.41 hydrogeniodide ... methylfluoride 0.90 curve: 5.41 curve_name: hydrogeniodide ... methylfluoride curve_x: 0.90 shortname: 5.41_0.90_hydrogeniodide--methylfluoride geometry: NCIA_HB300SPXx10:5.41_090 reference_value: -2.222 group: XH-F tags: "IH-F,scaling0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.41 hydrogeniodide ... methylfluoride 0.95 curve: 5.41 curve_name: hydrogeniodide ... methylfluoride curve_x: 0.95 shortname: 5.41_0.95_hydrogeniodide--methylfluoride geometry: NCIA_HB300SPXx10:5.41_095 reference_value: -2.535 group: XH-F tags: "IH-F,scaling0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.41 hydrogeniodide ... methylfluoride 1.00 curve: 5.41 curve_name: hydrogeniodide ... methylfluoride curve_x: 1.00 shortname: 5.41_1.00_hydrogeniodide--methylfluoride geometry: NCIA_HB300SPXx10:5.41_100 reference_value: -2.631 group: XH-F tags: "IH-F,scaling1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.41 hydrogeniodide ... methylfluoride 1.05 curve: 5.41 curve_name: hydrogeniodide ... methylfluoride curve_x: 1.05 shortname: 5.41_1.05_hydrogeniodide--methylfluoride geometry: NCIA_HB300SPXx10:5.41_105 reference_value: -2.589 group: XH-F tags: "IH-F,scaling1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.41 hydrogeniodide ... methylfluoride 1.10 curve: 5.41 curve_name: hydrogeniodide ... methylfluoride curve_x: 1.10 shortname: 5.41_1.10_hydrogeniodide--methylfluoride geometry: NCIA_HB300SPXx10:5.41_110 reference_value: -2.464 group: XH-F tags: "IH-F,scaling1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.41 hydrogeniodide ... methylfluoride 1.25 curve: 5.41 curve_name: hydrogeniodide ... methylfluoride curve_x: 1.25 shortname: 5.41_1.25_hydrogeniodide--methylfluoride geometry: NCIA_HB300SPXx10:5.41_125 reference_value: -1.914 group: XH-F tags: "IH-F,scaling1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.41 hydrogeniodide ... methylfluoride 1.50 curve: 5.41 curve_name: hydrogeniodide ... methylfluoride curve_x: 1.50 shortname: 5.41_1.50_hydrogeniodide--methylfluoride geometry: NCIA_HB300SPXx10:5.41_150 reference_value: -1.118 group: XH-F tags: "IH-F,scaling1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.41 hydrogeniodide ... methylfluoride 2.00 curve: 5.41 curve_name: hydrogeniodide ... methylfluoride curve_x: 2.00 shortname: 5.41_2.00_hydrogeniodide--methylfluoride geometry: NCIA_HB300SPXx10:5.41_200 reference_value: -0.407 group: XH-F tags: "IH-F,scaling2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 6.01 ethyne ... methylchloride 0.80 curve: 6.01 curve_name: ethyne ... methylchloride curve_x: 0.80 shortname: 6.01_0.80_ethyne--methylchloride geometry: NCIA_HB300SPXx10:6.01_080 reference_value: 1.259 group: XH-Cl tags: "CH-Cl,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.01 ethyne ... methylchloride 0.85 curve: 6.01 curve_name: ethyne ... methylchloride curve_x: 0.85 shortname: 6.01_0.85_ethyne--methylchloride geometry: NCIA_HB300SPXx10:6.01_085 reference_value: -0.732 group: XH-Cl tags: "CH-Cl,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.01 ethyne ... methylchloride 0.90 curve: 6.01 curve_name: ethyne ... methylchloride curve_x: 0.90 shortname: 6.01_0.90_ethyne--methylchloride geometry: NCIA_HB300SPXx10:6.01_090 reference_value: -1.771 group: XH-Cl tags: "CH-Cl,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.01 ethyne ... methylchloride 0.95 curve: 6.01 curve_name: ethyne ... methylchloride curve_x: 0.95 shortname: 6.01_0.95_ethyne--methylchloride geometry: NCIA_HB300SPXx10:6.01_095 reference_value: -2.228 group: XH-Cl tags: "CH-Cl,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.01 ethyne ... methylchloride 1.00 curve: 6.01 curve_name: ethyne ... methylchloride curve_x: 1.00 shortname: 6.01_1.00_ethyne--methylchloride geometry: NCIA_HB300SPXx10:6.01_100 reference_value: -2.344 group: XH-Cl tags: "CH-Cl,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.01 ethyne ... methylchloride 1.05 curve: 6.01 curve_name: ethyne ... methylchloride curve_x: 1.05 shortname: 6.01_1.05_ethyne--methylchloride geometry: NCIA_HB300SPXx10:6.01_105 reference_value: -2.270 group: XH-Cl tags: "CH-Cl,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.01 ethyne ... methylchloride 1.10 curve: 6.01 curve_name: ethyne ... methylchloride curve_x: 1.10 shortname: 6.01_1.10_ethyne--methylchloride geometry: NCIA_HB300SPXx10:6.01_110 reference_value: -2.100 group: XH-Cl tags: "CH-Cl,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.01 ethyne ... methylchloride 1.25 curve: 6.01 curve_name: ethyne ... methylchloride curve_x: 1.25 shortname: 6.01_1.25_ethyne--methylchloride geometry: NCIA_HB300SPXx10:6.01_125 reference_value: -1.463 group: XH-Cl tags: "CH-Cl,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.01 ethyne ... methylchloride 1.50 curve: 6.01 curve_name: ethyne ... methylchloride curve_x: 1.50 shortname: 6.01_1.50_ethyne--methylchloride geometry: NCIA_HB300SPXx10:6.01_150 reference_value: -0.723 group: XH-Cl tags: "CH-Cl,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.01 ethyne ... methylchloride 2.00 curve: 6.01 curve_name: ethyne ... methylchloride curve_x: 2.00 shortname: 6.01_2.00_ethyne--methylchloride geometry: NCIA_HB300SPXx10:6.01_200 reference_value: -0.217 group: XH-Cl tags: "CH-Cl,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.02 ethyne ... phosphorus trichloride 0.80 curve: 6.02 curve_name: ethyne ... phosphorus trichloride curve_x: 0.80 shortname: 6.02_0.80_ethyne--PCl3 geometry: NCIA_HB300SPXx10:6.02_080 reference_value: 0.902 group: XH-Cl tags: "CH-Cl,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.02 ethyne ... phosphorus trichloride 0.85 curve: 6.02 curve_name: ethyne ... phosphorus trichloride curve_x: 0.85 shortname: 6.02_0.85_ethyne--PCl3 geometry: NCIA_HB300SPXx10:6.02_085 reference_value: -0.331 group: XH-Cl tags: "CH-Cl,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.02 ethyne ... phosphorus trichloride 0.90 curve: 6.02 curve_name: ethyne ... phosphorus trichloride curve_x: 0.90 shortname: 6.02_0.90_ethyne--PCl3 geometry: NCIA_HB300SPXx10:6.02_090 reference_value: -0.991 group: XH-Cl tags: "CH-Cl,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.02 ethyne ... phosphorus trichloride 0.95 curve: 6.02 curve_name: ethyne ... phosphorus trichloride curve_x: 0.95 shortname: 6.02_0.95_ethyne--PCl3 geometry: NCIA_HB300SPXx10:6.02_095 reference_value: -1.303 group: XH-Cl tags: "CH-Cl,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.02 ethyne ... phosphorus trichloride 1.00 curve: 6.02 curve_name: ethyne ... phosphorus trichloride curve_x: 1.00 shortname: 6.02_1.00_ethyne--PCl3 geometry: NCIA_HB300SPXx10:6.02_100 reference_value: -1.409 group: XH-Cl tags: "CH-Cl,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.02 ethyne ... phosphorus trichloride 1.05 curve: 6.02 curve_name: ethyne ... phosphorus trichloride curve_x: 1.05 shortname: 6.02_1.05_ethyne--PCl3 geometry: NCIA_HB300SPXx10:6.02_105 reference_value: -1.398 group: XH-Cl tags: "CH-Cl,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.02 ethyne ... phosphorus trichloride 1.10 curve: 6.02 curve_name: ethyne ... phosphorus trichloride curve_x: 1.10 shortname: 6.02_1.10_ethyne--PCl3 geometry: NCIA_HB300SPXx10:6.02_110 reference_value: -1.323 group: XH-Cl tags: "CH-Cl,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.02 ethyne ... phosphorus trichloride 1.25 curve: 6.02 curve_name: ethyne ... phosphorus trichloride curve_x: 1.25 shortname: 6.02_1.25_ethyne--PCl3 geometry: NCIA_HB300SPXx10:6.02_125 reference_value: -0.986 group: XH-Cl tags: "CH-Cl,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.02 ethyne ... phosphorus trichloride 1.50 curve: 6.02 curve_name: ethyne ... phosphorus trichloride curve_x: 1.50 shortname: 6.02_1.50_ethyne--PCl3 geometry: NCIA_HB300SPXx10:6.02_150 reference_value: -0.530 group: XH-Cl tags: "CH-Cl,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.02 ethyne ... phosphorus trichloride 2.00 curve: 6.02 curve_name: ethyne ... phosphorus trichloride curve_x: 2.00 shortname: 6.02_2.00_ethyne--PCl3 geometry: NCIA_HB300SPXx10:6.02_200 reference_value: -0.165 group: XH-Cl tags: "CH-Cl,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.03 ethyne ... disulfur dichloride 0.80 curve: 6.03 curve_name: ethyne ... disulfur dichloride curve_x: 0.80 shortname: 6.03_0.80_ethyne--S2Cl2 geometry: NCIA_HB300SPXx10:6.03_080 reference_value: 1.023 group: XH-Cl tags: "CH-Cl,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.03 ethyne ... disulfur dichloride 0.85 curve: 6.03 curve_name: ethyne ... disulfur dichloride curve_x: 0.85 shortname: 6.03_0.85_ethyne--S2Cl2 geometry: NCIA_HB300SPXx10:6.03_085 reference_value: -0.481 group: XH-Cl tags: "CH-Cl,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.03 ethyne ... disulfur dichloride 0.90 curve: 6.03 curve_name: ethyne ... disulfur dichloride curve_x: 0.90 shortname: 6.03_0.90_ethyne--S2Cl2 geometry: NCIA_HB300SPXx10:6.03_090 reference_value: -1.270 group: XH-Cl tags: "CH-Cl,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.03 ethyne ... disulfur dichloride 0.95 curve: 6.03 curve_name: ethyne ... disulfur dichloride curve_x: 0.95 shortname: 6.03_0.95_ethyne--S2Cl2 geometry: NCIA_HB300SPXx10:6.03_095 reference_value: -1.627 group: XH-Cl tags: "CH-Cl,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.03 ethyne ... disulfur dichloride 1.00 curve: 6.03 curve_name: ethyne ... disulfur dichloride curve_x: 1.00 shortname: 6.03_1.00_ethyne--S2Cl2 geometry: NCIA_HB300SPXx10:6.03_100 reference_value: -1.733 group: XH-Cl tags: "CH-Cl,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.03 ethyne ... disulfur dichloride 1.05 curve: 6.03 curve_name: ethyne ... disulfur dichloride curve_x: 1.05 shortname: 6.03_1.05_ethyne--S2Cl2 geometry: NCIA_HB300SPXx10:6.03_105 reference_value: -1.699 group: XH-Cl tags: "CH-Cl,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.03 ethyne ... disulfur dichloride 1.10 curve: 6.03 curve_name: ethyne ... disulfur dichloride curve_x: 1.10 shortname: 6.03_1.10_ethyne--S2Cl2 geometry: NCIA_HB300SPXx10:6.03_110 reference_value: -1.594 group: XH-Cl tags: "CH-Cl,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.03 ethyne ... disulfur dichloride 1.25 curve: 6.03 curve_name: ethyne ... disulfur dichloride curve_x: 1.25 shortname: 6.03_1.25_ethyne--S2Cl2 geometry: NCIA_HB300SPXx10:6.03_125 reference_value: -1.169 group: XH-Cl tags: "CH-Cl,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.03 ethyne ... disulfur dichloride 1.50 curve: 6.03 curve_name: ethyne ... disulfur dichloride curve_x: 1.50 shortname: 6.03_1.50_ethyne--S2Cl2 geometry: NCIA_HB300SPXx10:6.03_150 reference_value: -0.632 group: XH-Cl tags: "CH-Cl,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.03 ethyne ... disulfur dichloride 2.00 curve: 6.03 curve_name: ethyne ... disulfur dichloride curve_x: 2.00 shortname: 6.03_2.00_ethyne--S2Cl2 geometry: NCIA_HB300SPXx10:6.03_200 reference_value: -0.196 group: XH-Cl tags: "CH-Cl,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.04 N-methylacetamide ... methylchloride 0.80 curve: 6.04 curve_name: N-methylacetamide ... methylchloride curve_x: 0.80 shortname: 6.04_0.80_Nmethylacetamide--methylchloride geometry: NCIA_HB300SPXx10:6.04_080 reference_value: 0.334 group: XH-Cl tags: "NH-Cl,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.04 N-methylacetamide ... methylchloride 0.85 curve: 6.04 curve_name: N-methylacetamide ... methylchloride curve_x: 0.85 shortname: 6.04_0.85_Nmethylacetamide--methylchloride geometry: NCIA_HB300SPXx10:6.04_085 reference_value: -2.108 group: XH-Cl tags: "NH-Cl,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.04 N-methylacetamide ... methylchloride 0.90 curve: 6.04 curve_name: N-methylacetamide ... methylchloride curve_x: 0.90 shortname: 6.04_0.90_Nmethylacetamide--methylchloride geometry: NCIA_HB300SPXx10:6.04_090 reference_value: -3.416 group: XH-Cl tags: "NH-Cl,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.04 N-methylacetamide ... methylchloride 0.95 curve: 6.04 curve_name: N-methylacetamide ... methylchloride curve_x: 0.95 shortname: 6.04_0.95_Nmethylacetamide--methylchloride geometry: NCIA_HB300SPXx10:6.04_095 reference_value: -4.006 group: XH-Cl tags: "NH-Cl,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.04 N-methylacetamide ... methylchloride 1.00 curve: 6.04 curve_name: N-methylacetamide ... methylchloride curve_x: 1.00 shortname: 6.04_1.00_Nmethylacetamide--methylchloride geometry: NCIA_HB300SPXx10:6.04_100 reference_value: -4.153 group: XH-Cl tags: "NH-Cl,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.04 N-methylacetamide ... methylchloride 1.05 curve: 6.04 curve_name: N-methylacetamide ... methylchloride curve_x: 1.05 shortname: 6.04_1.05_Nmethylacetamide--methylchloride geometry: NCIA_HB300SPXx10:6.04_105 reference_value: -4.041 group: XH-Cl tags: "NH-Cl,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.04 N-methylacetamide ... methylchloride 1.10 curve: 6.04 curve_name: N-methylacetamide ... methylchloride curve_x: 1.10 shortname: 6.04_1.10_Nmethylacetamide--methylchloride geometry: NCIA_HB300SPXx10:6.04_110 reference_value: -3.786 group: XH-Cl tags: "NH-Cl,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.04 N-methylacetamide ... methylchloride 1.25 curve: 6.04 curve_name: N-methylacetamide ... methylchloride curve_x: 1.25 shortname: 6.04_1.25_Nmethylacetamide--methylchloride geometry: NCIA_HB300SPXx10:6.04_125 reference_value: -2.785 group: XH-Cl tags: "NH-Cl,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.04 N-methylacetamide ... methylchloride 1.50 curve: 6.04 curve_name: N-methylacetamide ... methylchloride curve_x: 1.50 shortname: 6.04_1.50_Nmethylacetamide--methylchloride geometry: NCIA_HB300SPXx10:6.04_150 reference_value: -1.493 group: XH-Cl tags: "NH-Cl,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.04 N-methylacetamide ... methylchloride 2.00 curve: 6.04 curve_name: N-methylacetamide ... methylchloride curve_x: 2.00 shortname: 6.04_2.00_Nmethylacetamide--methylchloride geometry: NCIA_HB300SPXx10:6.04_200 reference_value: -0.489 group: XH-Cl tags: "NH-Cl,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.05 acetic acid ... chlorine 0.80 curve: 6.05 curve_name: acetic acid ... chlorine curve_x: 0.80 shortname: 6.05_0.80_aceticacid--Cl2 geometry: NCIA_HB300SPXx10:6.05_080 reference_value: 1.298 group: XH-Cl tags: "OH-Cl,scaling0.80,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.05 acetic acid ... chlorine 0.85 curve: 6.05 curve_name: acetic acid ... chlorine curve_x: 0.85 shortname: 6.05_0.85_aceticacid--Cl2 geometry: NCIA_HB300SPXx10:6.05_085 reference_value: -1.481 group: XH-Cl tags: "OH-Cl,scaling0.85,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.05 acetic acid ... chlorine 0.90 curve: 6.05 curve_name: acetic acid ... chlorine curve_x: 0.90 shortname: 6.05_0.90_aceticacid--Cl2 geometry: NCIA_HB300SPXx10:6.05_090 reference_value: -3.095 group: XH-Cl tags: "OH-Cl,scaling0.90,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.05 acetic acid ... chlorine 0.95 curve: 6.05 curve_name: acetic acid ... chlorine curve_x: 0.95 shortname: 6.05_0.95_aceticacid--Cl2 geometry: NCIA_HB300SPXx10:6.05_095 reference_value: -3.947 group: XH-Cl tags: "OH-Cl,scaling0.95,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.05 acetic acid ... chlorine 1.00 curve: 6.05 curve_name: acetic acid ... chlorine curve_x: 1.00 shortname: 6.05_1.00_aceticacid--Cl2 geometry: NCIA_HB300SPXx10:6.05_100 reference_value: -4.311 group: XH-Cl tags: "OH-Cl,scaling1.00,equilibrium,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.05 acetic acid ... chlorine 1.05 curve: 6.05 curve_name: acetic acid ... chlorine curve_x: 1.05 shortname: 6.05_1.05_aceticacid--Cl2 geometry: NCIA_HB300SPXx10:6.05_105 reference_value: -4.369 group: XH-Cl tags: "OH-Cl,scaling1.05,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.05 acetic acid ... chlorine 1.10 curve: 6.05 curve_name: acetic acid ... chlorine curve_x: 1.10 shortname: 6.05_1.10_aceticacid--Cl2 geometry: NCIA_HB300SPXx10:6.05_110 reference_value: -4.243 group: XH-Cl tags: "OH-Cl,scaling1.10,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.05 acetic acid ... chlorine 1.25 curve: 6.05 curve_name: acetic acid ... chlorine curve_x: 1.25 shortname: 6.05_1.25_aceticacid--Cl2 geometry: NCIA_HB300SPXx10:6.05_125 reference_value: -3.415 group: XH-Cl tags: "OH-Cl,scaling1.25,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.05 acetic acid ... chlorine 1.50 curve: 6.05 curve_name: acetic acid ... chlorine curve_x: 1.50 shortname: 6.05_1.50_aceticacid--Cl2 geometry: NCIA_HB300SPXx10:6.05_150 reference_value: -1.993 group: XH-Cl tags: "OH-Cl,scaling1.50,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.05 acetic acid ... chlorine 2.00 curve: 6.05 curve_name: acetic acid ... chlorine curve_x: 2.00 shortname: 6.05_2.00_aceticacid--Cl2 geometry: NCIA_HB300SPXx10:6.05_200 reference_value: -0.607 group: XH-Cl tags: "OH-Cl,scaling2.00,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.06 acetic acid ... hydrogenchloride 0.80 curve: 6.06 curve_name: acetic acid ... hydrogenchloride curve_x: 0.80 shortname: 6.06_0.80_aceticacid--hydrogenchloride geometry: NCIA_HB300SPXx10:6.06_080 reference_value: 0.993 group: XH-Cl tags: "OH-Cl,scaling0.80,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.06 acetic acid ... hydrogenchloride 0.85 curve: 6.06 curve_name: acetic acid ... hydrogenchloride curve_x: 0.85 shortname: 6.06_0.85_aceticacid--hydrogenchloride geometry: NCIA_HB300SPXx10:6.06_085 reference_value: -0.867 group: XH-Cl tags: "OH-Cl,scaling0.85,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.06 acetic acid ... hydrogenchloride 0.90 curve: 6.06 curve_name: acetic acid ... hydrogenchloride curve_x: 0.90 shortname: 6.06_0.90_aceticacid--hydrogenchloride geometry: NCIA_HB300SPXx10:6.06_090 reference_value: -1.863 group: XH-Cl tags: "OH-Cl,scaling0.90,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.06 acetic acid ... hydrogenchloride 0.95 curve: 6.06 curve_name: acetic acid ... hydrogenchloride curve_x: 0.95 shortname: 6.06_0.95_aceticacid--hydrogenchloride geometry: NCIA_HB300SPXx10:6.06_095 reference_value: -2.321 group: XH-Cl tags: "OH-Cl,scaling0.95,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.06 acetic acid ... hydrogenchloride 1.00 curve: 6.06 curve_name: acetic acid ... hydrogenchloride curve_x: 1.00 shortname: 6.06_1.00_aceticacid--hydrogenchloride geometry: NCIA_HB300SPXx10:6.06_100 reference_value: -2.452 group: XH-Cl tags: "OH-Cl,scaling1.00,equilibrium,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.06 acetic acid ... hydrogenchloride 1.05 curve: 6.06 curve_name: acetic acid ... hydrogenchloride curve_x: 1.05 shortname: 6.06_1.05_aceticacid--hydrogenchloride geometry: NCIA_HB300SPXx10:6.06_105 reference_value: -2.394 group: XH-Cl tags: "OH-Cl,scaling1.05,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.06 acetic acid ... hydrogenchloride 1.10 curve: 6.06 curve_name: acetic acid ... hydrogenchloride curve_x: 1.10 shortname: 6.06_1.10_aceticacid--hydrogenchloride geometry: NCIA_HB300SPXx10:6.06_110 reference_value: -2.232 group: XH-Cl tags: "OH-Cl,scaling1.10,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.06 acetic acid ... hydrogenchloride 1.25 curve: 6.06 curve_name: acetic acid ... hydrogenchloride curve_x: 1.25 shortname: 6.06_1.25_aceticacid--hydrogenchloride geometry: NCIA_HB300SPXx10:6.06_125 reference_value: -1.575 group: XH-Cl tags: "OH-Cl,scaling1.25,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.06 acetic acid ... hydrogenchloride 1.50 curve: 6.06 curve_name: acetic acid ... hydrogenchloride curve_x: 1.50 shortname: 6.06_1.50_aceticacid--hydrogenchloride geometry: NCIA_HB300SPXx10:6.06_150 reference_value: -0.735 group: XH-Cl tags: "OH-Cl,scaling1.50,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.06 acetic acid ... hydrogenchloride 2.00 curve: 6.06 curve_name: acetic acid ... hydrogenchloride curve_x: 2.00 shortname: 6.06_2.00_aceticacid--hydrogenchloride geometry: NCIA_HB300SPXx10:6.06_200 reference_value: -0.131 group: XH-Cl tags: "OH-Cl,scaling2.00,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.07 acetic acid ... methylchloride 0.80 curve: 6.07 curve_name: acetic acid ... methylchloride curve_x: 0.80 shortname: 6.07_0.80_aceticacid--methylchloride geometry: NCIA_HB300SPXx10:6.07_080 reference_value: 0.747 group: XH-Cl tags: "OH-Cl,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 6.07 acetic acid ... methylchloride 0.85 curve: 6.07 curve_name: acetic acid ... methylchloride curve_x: 0.85 shortname: 6.07_0.85_aceticacid--methylchloride geometry: NCIA_HB300SPXx10:6.07_085 reference_value: -1.647 group: XH-Cl tags: "OH-Cl,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 6.07 acetic acid ... methylchloride 0.90 curve: 6.07 curve_name: acetic acid ... methylchloride curve_x: 0.90 shortname: 6.07_0.90_aceticacid--methylchloride geometry: NCIA_HB300SPXx10:6.07_090 reference_value: -2.922 group: XH-Cl tags: "OH-Cl,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 6.07 acetic acid ... methylchloride 0.95 curve: 6.07 curve_name: acetic acid ... methylchloride curve_x: 0.95 shortname: 6.07_0.95_aceticacid--methylchloride geometry: NCIA_HB300SPXx10:6.07_095 reference_value: -3.489 group: XH-Cl tags: "OH-Cl,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 6.07 acetic acid ... methylchloride 1.00 curve: 6.07 curve_name: acetic acid ... methylchloride curve_x: 1.00 shortname: 6.07_1.00_aceticacid--methylchloride geometry: NCIA_HB300SPXx10:6.07_100 reference_value: -3.628 group: XH-Cl tags: "OH-Cl,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 6.07 acetic acid ... methylchloride 1.05 curve: 6.07 curve_name: acetic acid ... methylchloride curve_x: 1.05 shortname: 6.07_1.05_aceticacid--methylchloride geometry: NCIA_HB300SPXx10:6.07_105 reference_value: -3.515 group: XH-Cl tags: "OH-Cl,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 6.07 acetic acid ... methylchloride 1.10 curve: 6.07 curve_name: acetic acid ... methylchloride curve_x: 1.10 shortname: 6.07_1.10_aceticacid--methylchloride geometry: NCIA_HB300SPXx10:6.07_110 reference_value: -3.268 group: XH-Cl tags: "OH-Cl,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 6.07 acetic acid ... methylchloride 1.25 curve: 6.07 curve_name: acetic acid ... methylchloride curve_x: 1.25 shortname: 6.07_1.25_aceticacid--methylchloride geometry: NCIA_HB300SPXx10:6.07_125 reference_value: -2.314 group: XH-Cl tags: "OH-Cl,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 6.07 acetic acid ... methylchloride 1.50 curve: 6.07 curve_name: acetic acid ... methylchloride curve_x: 1.50 shortname: 6.07_1.50_aceticacid--methylchloride geometry: NCIA_HB300SPXx10:6.07_150 reference_value: -1.125 group: XH-Cl tags: "OH-Cl,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 6.07 acetic acid ... methylchloride 2.00 curve: 6.07 curve_name: acetic acid ... methylchloride curve_x: 2.00 shortname: 6.07_2.00_aceticacid--methylchloride geometry: NCIA_HB300SPXx10:6.07_200 reference_value: -0.265 group: XH-Cl tags: "OH-Cl,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 6.08 acetic acid ... phosphorus trichloride 0.80 curve: 6.08 curve_name: acetic acid ... phosphorus trichloride curve_x: 0.80 shortname: 6.08_0.80_aceticacid--PCl3 geometry: NCIA_HB300SPXx10:6.08_080 reference_value: 0.099 group: XH-Cl tags: "OH-Cl,scaling0.80,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.08 acetic acid ... phosphorus trichloride 0.85 curve: 6.08 curve_name: acetic acid ... phosphorus trichloride curve_x: 0.85 shortname: 6.08_0.85_aceticacid--PCl3 geometry: NCIA_HB300SPXx10:6.08_085 reference_value: -1.356 group: XH-Cl tags: "OH-Cl,scaling0.85,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.08 acetic acid ... phosphorus trichloride 0.90 curve: 6.08 curve_name: acetic acid ... phosphorus trichloride curve_x: 0.90 shortname: 6.08_0.90_aceticacid--PCl3 geometry: NCIA_HB300SPXx10:6.08_090 reference_value: -2.126 group: XH-Cl tags: "OH-Cl,scaling0.90,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.08 acetic acid ... phosphorus trichloride 0.95 curve: 6.08 curve_name: acetic acid ... phosphorus trichloride curve_x: 0.95 shortname: 6.08_0.95_aceticacid--PCl3 geometry: NCIA_HB300SPXx10:6.08_095 reference_value: -2.474 group: XH-Cl tags: "OH-Cl,scaling0.95,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.08 acetic acid ... phosphorus trichloride 1.00 curve: 6.08 curve_name: acetic acid ... phosphorus trichloride curve_x: 1.00 shortname: 6.08_1.00_aceticacid--PCl3 geometry: NCIA_HB300SPXx10:6.08_100 reference_value: -2.567 group: XH-Cl tags: "OH-Cl,scaling1.00,equilibrium,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.08 acetic acid ... phosphorus trichloride 1.05 curve: 6.08 curve_name: acetic acid ... phosphorus trichloride curve_x: 1.05 shortname: 6.08_1.05_aceticacid--PCl3 geometry: NCIA_HB300SPXx10:6.08_105 reference_value: -2.511 group: XH-Cl tags: "OH-Cl,scaling1.05,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.08 acetic acid ... phosphorus trichloride 1.10 curve: 6.08 curve_name: acetic acid ... phosphorus trichloride curve_x: 1.10 shortname: 6.08_1.10_aceticacid--PCl3 geometry: NCIA_HB300SPXx10:6.08_110 reference_value: -2.374 group: XH-Cl tags: "OH-Cl,scaling1.10,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.08 acetic acid ... phosphorus trichloride 1.25 curve: 6.08 curve_name: acetic acid ... phosphorus trichloride curve_x: 1.25 shortname: 6.08_1.25_aceticacid--PCl3 geometry: NCIA_HB300SPXx10:6.08_125 reference_value: -1.807 group: XH-Cl tags: "OH-Cl,scaling1.25,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.08 acetic acid ... phosphorus trichloride 1.50 curve: 6.08 curve_name: acetic acid ... phosphorus trichloride curve_x: 1.50 shortname: 6.08_1.50_aceticacid--PCl3 geometry: NCIA_HB300SPXx10:6.08_150 reference_value: -1.009 group: XH-Cl tags: "OH-Cl,scaling1.50,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.08 acetic acid ... phosphorus trichloride 2.00 curve: 6.08 curve_name: acetic acid ... phosphorus trichloride curve_x: 2.00 shortname: 6.08_2.00_aceticacid--PCl3 geometry: NCIA_HB300SPXx10:6.08_200 reference_value: -0.299 group: XH-Cl tags: "OH-Cl,scaling2.00,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.09 acetic acid ... disulfur dichloride 0.80 curve: 6.09 curve_name: acetic acid ... disulfur dichloride curve_x: 0.80 shortname: 6.09_0.80_aceticacid--S2Cl2 geometry: NCIA_HB300SPXx10:6.09_080 reference_value: 0.502 group: XH-Cl tags: "OH-Cl,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 6.09 acetic acid ... disulfur dichloride 0.85 curve: 6.09 curve_name: acetic acid ... disulfur dichloride curve_x: 0.85 shortname: 6.09_0.85_aceticacid--S2Cl2 geometry: NCIA_HB300SPXx10:6.09_085 reference_value: -1.383 group: XH-Cl tags: "OH-Cl,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 6.09 acetic acid ... disulfur dichloride 0.90 curve: 6.09 curve_name: acetic acid ... disulfur dichloride curve_x: 0.90 shortname: 6.09_0.90_aceticacid--S2Cl2 geometry: NCIA_HB300SPXx10:6.09_090 reference_value: -2.402 group: XH-Cl tags: "OH-Cl,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 6.09 acetic acid ... disulfur dichloride 0.95 curve: 6.09 curve_name: acetic acid ... disulfur dichloride curve_x: 0.95 shortname: 6.09_0.95_aceticacid--S2Cl2 geometry: NCIA_HB300SPXx10:6.09_095 reference_value: -2.878 group: XH-Cl tags: "OH-Cl,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 6.09 acetic acid ... disulfur dichloride 1.00 curve: 6.09 curve_name: acetic acid ... disulfur dichloride curve_x: 1.00 shortname: 6.09_1.00_aceticacid--S2Cl2 geometry: NCIA_HB300SPXx10:6.09_100 reference_value: -3.023 group: XH-Cl tags: "OH-Cl,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 6.09 acetic acid ... disulfur dichloride 1.05 curve: 6.09 curve_name: acetic acid ... disulfur dichloride curve_x: 1.05 shortname: 6.09_1.05_aceticacid--S2Cl2 geometry: NCIA_HB300SPXx10:6.09_105 reference_value: -2.973 group: XH-Cl tags: "OH-Cl,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 6.09 acetic acid ... disulfur dichloride 1.10 curve: 6.09 curve_name: acetic acid ... disulfur dichloride curve_x: 1.10 shortname: 6.09_1.10_aceticacid--S2Cl2 geometry: NCIA_HB300SPXx10:6.09_110 reference_value: -2.814 group: XH-Cl tags: "OH-Cl,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 6.09 acetic acid ... disulfur dichloride 1.25 curve: 6.09 curve_name: acetic acid ... disulfur dichloride curve_x: 1.25 shortname: 6.09_1.25_aceticacid--S2Cl2 geometry: NCIA_HB300SPXx10:6.09_125 reference_value: -2.136 group: XH-Cl tags: "OH-Cl,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 6.09 acetic acid ... disulfur dichloride 1.50 curve: 6.09 curve_name: acetic acid ... disulfur dichloride curve_x: 1.50 shortname: 6.09_1.50_aceticacid--S2Cl2 geometry: NCIA_HB300SPXx10:6.09_150 reference_value: -1.197 group: XH-Cl tags: "OH-Cl,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 6.09 acetic acid ... disulfur dichloride 2.00 curve: 6.09 curve_name: acetic acid ... disulfur dichloride curve_x: 2.00 shortname: 6.09_2.00_aceticacid--S2Cl2 geometry: NCIA_HB300SPXx10:6.09_200 reference_value: -0.380 group: XH-Cl tags: "OH-Cl,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 6.10 methanol ... methylchloride 0.80 curve: 6.10 curve_name: methanol ... methylchloride curve_x: 0.80 shortname: 6.10_0.80_methanol--methylchloride geometry: NCIA_HB300SPXx10:6.10_080 reference_value: 0.480 group: XH-Cl tags: "OH-Cl,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.10 methanol ... methylchloride 0.85 curve: 6.10 curve_name: methanol ... methylchloride curve_x: 0.85 shortname: 6.10_0.85_methanol--methylchloride geometry: NCIA_HB300SPXx10:6.10_085 reference_value: -2.004 group: XH-Cl tags: "OH-Cl,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.10 methanol ... methylchloride 0.90 curve: 6.10 curve_name: methanol ... methylchloride curve_x: 0.90 shortname: 6.10_0.90_methanol--methylchloride geometry: NCIA_HB300SPXx10:6.10_090 reference_value: -3.321 group: XH-Cl tags: "OH-Cl,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.10 methanol ... methylchloride 0.95 curve: 6.10 curve_name: methanol ... methylchloride curve_x: 0.95 shortname: 6.10_0.95_methanol--methylchloride geometry: NCIA_HB300SPXx10:6.10_095 reference_value: -3.901 group: XH-Cl tags: "OH-Cl,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.10 methanol ... methylchloride 1.00 curve: 6.10 curve_name: methanol ... methylchloride curve_x: 1.00 shortname: 6.10_1.00_methanol--methylchloride geometry: NCIA_HB300SPXx10:6.10_100 reference_value: -4.031 group: XH-Cl tags: "OH-Cl,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.10 methanol ... methylchloride 1.05 curve: 6.10 curve_name: methanol ... methylchloride curve_x: 1.05 shortname: 6.10_1.05_methanol--methylchloride geometry: NCIA_HB300SPXx10:6.10_105 reference_value: -3.900 group: XH-Cl tags: "OH-Cl,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.10 methanol ... methylchloride 1.10 curve: 6.10 curve_name: methanol ... methylchloride curve_x: 1.10 shortname: 6.10_1.10_methanol--methylchloride geometry: NCIA_HB300SPXx10:6.10_110 reference_value: -3.631 group: XH-Cl tags: "OH-Cl,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.10 methanol ... methylchloride 1.25 curve: 6.10 curve_name: methanol ... methylchloride curve_x: 1.25 shortname: 6.10_1.25_methanol--methylchloride geometry: NCIA_HB300SPXx10:6.10_125 reference_value: -2.610 group: XH-Cl tags: "OH-Cl,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.10 methanol ... methylchloride 1.50 curve: 6.10 curve_name: methanol ... methylchloride curve_x: 1.50 shortname: 6.10_1.50_methanol--methylchloride geometry: NCIA_HB300SPXx10:6.10_150 reference_value: -1.350 group: XH-Cl tags: "OH-Cl,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.10 methanol ... methylchloride 2.00 curve: 6.10 curve_name: methanol ... methylchloride curve_x: 2.00 shortname: 6.10_2.00_methanol--methylchloride geometry: NCIA_HB300SPXx10:6.10_200 reference_value: -0.420 group: XH-Cl tags: "OH-Cl,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.11 methanol ... phosphorus trichloride 0.80 curve: 6.11 curve_name: methanol ... phosphorus trichloride curve_x: 0.80 shortname: 6.11_0.80_methanol--PCl3 geometry: NCIA_HB300SPXx10:6.11_080 reference_value: 0.158 group: XH-Cl tags: "OH-Cl,scaling0.80,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.11 methanol ... phosphorus trichloride 0.85 curve: 6.11 curve_name: methanol ... phosphorus trichloride curve_x: 0.85 shortname: 6.11_0.85_methanol--PCl3 geometry: NCIA_HB300SPXx10:6.11_085 reference_value: -1.370 group: XH-Cl tags: "OH-Cl,scaling0.85,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.11 methanol ... phosphorus trichloride 0.90 curve: 6.11 curve_name: methanol ... phosphorus trichloride curve_x: 0.90 shortname: 6.11_0.90_methanol--PCl3 geometry: NCIA_HB300SPXx10:6.11_090 reference_value: -2.183 group: XH-Cl tags: "OH-Cl,scaling0.90,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.11 methanol ... phosphorus trichloride 0.95 curve: 6.11 curve_name: methanol ... phosphorus trichloride curve_x: 0.95 shortname: 6.11_0.95_methanol--PCl3 geometry: NCIA_HB300SPXx10:6.11_095 reference_value: -2.554 group: XH-Cl tags: "OH-Cl,scaling0.95,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.11 methanol ... phosphorus trichloride 1.00 curve: 6.11 curve_name: methanol ... phosphorus trichloride curve_x: 1.00 shortname: 6.11_1.00_methanol--PCl3 geometry: NCIA_HB300SPXx10:6.11_100 reference_value: -2.656 group: XH-Cl tags: "OH-Cl,scaling1.00,equilibrium,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.11 methanol ... phosphorus trichloride 1.05 curve: 6.11 curve_name: methanol ... phosphorus trichloride curve_x: 1.05 shortname: 6.11_1.05_methanol--PCl3 geometry: NCIA_HB300SPXx10:6.11_105 reference_value: -2.603 group: XH-Cl tags: "OH-Cl,scaling1.05,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.11 methanol ... phosphorus trichloride 1.10 curve: 6.11 curve_name: methanol ... phosphorus trichloride curve_x: 1.10 shortname: 6.11_1.10_methanol--PCl3 geometry: NCIA_HB300SPXx10:6.11_110 reference_value: -2.463 group: XH-Cl tags: "OH-Cl,scaling1.10,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.11 methanol ... phosphorus trichloride 1.25 curve: 6.11 curve_name: methanol ... phosphorus trichloride curve_x: 1.25 shortname: 6.11_1.25_methanol--PCl3 geometry: NCIA_HB300SPXx10:6.11_125 reference_value: -1.872 group: XH-Cl tags: "OH-Cl,scaling1.25,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.11 methanol ... phosphorus trichloride 1.50 curve: 6.11 curve_name: methanol ... phosphorus trichloride curve_x: 1.50 shortname: 6.11_1.50_methanol--PCl3 geometry: NCIA_HB300SPXx10:6.11_150 reference_value: -1.036 group: XH-Cl tags: "OH-Cl,scaling1.50,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.11 methanol ... phosphorus trichloride 2.00 curve: 6.11 curve_name: methanol ... phosphorus trichloride curve_x: 2.00 shortname: 6.11_2.00_methanol--PCl3 geometry: NCIA_HB300SPXx10:6.11_200 reference_value: -0.314 group: XH-Cl tags: "OH-Cl,scaling2.00,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.12 water ... methylchloride 0.80 curve: 6.12 curve_name: water ... methylchloride curve_x: 0.80 shortname: 6.12_0.80_water--methylchloride geometry: NCIA_HB300SPXx10:6.12_080 reference_value: 0.595 group: XH-Cl tags: "OH-Cl,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.12 water ... methylchloride 0.85 curve: 6.12 curve_name: water ... methylchloride curve_x: 0.85 shortname: 6.12_0.85_water--methylchloride geometry: NCIA_HB300SPXx10:6.12_085 reference_value: -1.805 group: XH-Cl tags: "OH-Cl,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.12 water ... methylchloride 0.90 curve: 6.12 curve_name: water ... methylchloride curve_x: 0.90 shortname: 6.12_0.90_water--methylchloride geometry: NCIA_HB300SPXx10:6.12_090 reference_value: -3.072 group: XH-Cl tags: "OH-Cl,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.12 water ... methylchloride 0.95 curve: 6.12 curve_name: water ... methylchloride curve_x: 0.95 shortname: 6.12_0.95_water--methylchloride geometry: NCIA_HB300SPXx10:6.12_095 reference_value: -3.631 group: XH-Cl tags: "OH-Cl,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.12 water ... methylchloride 1.00 curve: 6.12 curve_name: water ... methylchloride curve_x: 1.00 shortname: 6.12_1.00_water--methylchloride geometry: NCIA_HB300SPXx10:6.12_100 reference_value: -3.761 group: XH-Cl tags: "OH-Cl,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.12 water ... methylchloride 1.05 curve: 6.12 curve_name: water ... methylchloride curve_x: 1.05 shortname: 6.12_1.05_water--methylchloride geometry: NCIA_HB300SPXx10:6.12_105 reference_value: -3.645 group: XH-Cl tags: "OH-Cl,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.12 water ... methylchloride 1.10 curve: 6.12 curve_name: water ... methylchloride curve_x: 1.10 shortname: 6.12_1.10_water--methylchloride geometry: NCIA_HB300SPXx10:6.12_110 reference_value: -3.399 group: XH-Cl tags: "OH-Cl,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.12 water ... methylchloride 1.25 curve: 6.12 curve_name: water ... methylchloride curve_x: 1.25 shortname: 6.12_1.25_water--methylchloride geometry: NCIA_HB300SPXx10:6.12_125 reference_value: -2.465 group: XH-Cl tags: "OH-Cl,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.12 water ... methylchloride 1.50 curve: 6.12 curve_name: water ... methylchloride curve_x: 1.50 shortname: 6.12_1.50_water--methylchloride geometry: NCIA_HB300SPXx10:6.12_150 reference_value: -1.313 group: XH-Cl tags: "OH-Cl,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.12 water ... methylchloride 2.00 curve: 6.12 curve_name: water ... methylchloride curve_x: 2.00 shortname: 6.12_2.00_water--methylchloride geometry: NCIA_HB300SPXx10:6.12_200 reference_value: -0.448 group: XH-Cl tags: "OH-Cl,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.13 water ... phosphorus trichloride 0.80 curve: 6.13 curve_name: water ... phosphorus trichloride curve_x: 0.80 shortname: 6.13_0.80_water--PCl3 geometry: NCIA_HB300SPXx10:6.13_080 reference_value: 1.179 group: XH-Cl tags: "OH-Clx2,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.13 water ... phosphorus trichloride 0.85 curve: 6.13 curve_name: water ... phosphorus trichloride curve_x: 0.85 shortname: 6.13_0.85_water--PCl3 geometry: NCIA_HB300SPXx10:6.13_085 reference_value: -0.466 group: XH-Cl tags: "OH-Clx2,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.13 water ... phosphorus trichloride 0.90 curve: 6.13 curve_name: water ... phosphorus trichloride curve_x: 0.90 shortname: 6.13_0.90_water--PCl3 geometry: NCIA_HB300SPXx10:6.13_090 reference_value: -1.360 group: XH-Cl tags: "OH-Clx2,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.13 water ... phosphorus trichloride 0.95 curve: 6.13 curve_name: water ... phosphorus trichloride curve_x: 0.95 shortname: 6.13_0.95_water--PCl3 geometry: NCIA_HB300SPXx10:6.13_095 reference_value: -1.784 group: XH-Cl tags: "OH-Clx2,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.13 water ... phosphorus trichloride 1.00 curve: 6.13 curve_name: water ... phosphorus trichloride curve_x: 1.00 shortname: 6.13_1.00_water--PCl3 geometry: NCIA_HB300SPXx10:6.13_100 reference_value: -1.922 group: XH-Cl tags: "OH-Clx2,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.13 water ... phosphorus trichloride 1.05 curve: 6.13 curve_name: water ... phosphorus trichloride curve_x: 1.05 shortname: 6.13_1.05_water--PCl3 geometry: NCIA_HB300SPXx10:6.13_105 reference_value: -1.896 group: XH-Cl tags: "OH-Clx2,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.13 water ... phosphorus trichloride 1.10 curve: 6.13 curve_name: water ... phosphorus trichloride curve_x: 1.10 shortname: 6.13_1.10_water--PCl3 geometry: NCIA_HB300SPXx10:6.13_110 reference_value: -1.781 group: XH-Cl tags: "OH-Clx2,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.13 water ... phosphorus trichloride 1.25 curve: 6.13 curve_name: water ... phosphorus trichloride curve_x: 1.25 shortname: 6.13_1.25_water--PCl3 geometry: NCIA_HB300SPXx10:6.13_125 reference_value: -1.295 group: XH-Cl tags: "OH-Clx2,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.13 water ... phosphorus trichloride 1.50 curve: 6.13 curve_name: water ... phosphorus trichloride curve_x: 1.50 shortname: 6.13_1.50_water--PCl3 geometry: NCIA_HB300SPXx10:6.13_150 reference_value: -0.684 group: XH-Cl tags: "OH-Clx2,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.13 water ... phosphorus trichloride 2.00 curve: 6.13 curve_name: water ... phosphorus trichloride curve_x: 2.00 shortname: 6.13_2.00_water--PCl3 geometry: NCIA_HB300SPXx10:6.13_200 reference_value: -0.231 group: XH-Cl tags: "OH-Clx2,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.14 difluorophosphine ... chlorine 0.80 curve: 6.14 curve_name: difluorophosphine ... chlorine curve_x: 0.80 shortname: 6.14_0.80_phosphineF2--Cl2 geometry: NCIA_HB300SPXx10:6.14_080 reference_value: 2.400 group: XH-Cl tags: "PH-Cl,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.14 difluorophosphine ... chlorine 0.85 curve: 6.14 curve_name: difluorophosphine ... chlorine curve_x: 0.85 shortname: 6.14_0.85_phosphineF2--Cl2 geometry: NCIA_HB300SPXx10:6.14_085 reference_value: 0.120 group: XH-Cl tags: "PH-Cl,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.14 difluorophosphine ... chlorine 0.90 curve: 6.14 curve_name: difluorophosphine ... chlorine curve_x: 0.90 shortname: 6.14_0.90_phosphineF2--Cl2 geometry: NCIA_HB300SPXx10:6.14_090 reference_value: -1.005 group: XH-Cl tags: "PH-Cl,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.14 difluorophosphine ... chlorine 0.95 curve: 6.14 curve_name: difluorophosphine ... chlorine curve_x: 0.95 shortname: 6.14_0.95_phosphineF2--Cl2 geometry: NCIA_HB300SPXx10:6.14_095 reference_value: -1.471 group: XH-Cl tags: "PH-Cl,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.14 difluorophosphine ... chlorine 1.00 curve: 6.14 curve_name: difluorophosphine ... chlorine curve_x: 1.00 shortname: 6.14_1.00_phosphineF2--Cl2 geometry: NCIA_HB300SPXx10:6.14_100 reference_value: -1.580 group: XH-Cl tags: "PH-Cl,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.14 difluorophosphine ... chlorine 1.05 curve: 6.14 curve_name: difluorophosphine ... chlorine curve_x: 1.05 shortname: 6.14_1.05_phosphineF2--Cl2 geometry: NCIA_HB300SPXx10:6.14_105 reference_value: -1.508 group: XH-Cl tags: "PH-Cl,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.14 difluorophosphine ... chlorine 1.10 curve: 6.14 curve_name: difluorophosphine ... chlorine curve_x: 1.10 shortname: 6.14_1.10_phosphineF2--Cl2 geometry: NCIA_HB300SPXx10:6.14_110 reference_value: -1.358 group: XH-Cl tags: "PH-Cl,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.14 difluorophosphine ... chlorine 1.25 curve: 6.14 curve_name: difluorophosphine ... chlorine curve_x: 1.25 shortname: 6.14_1.25_phosphineF2--Cl2 geometry: NCIA_HB300SPXx10:6.14_125 reference_value: -0.855 group: XH-Cl tags: "PH-Cl,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.14 difluorophosphine ... chlorine 1.50 curve: 6.14 curve_name: difluorophosphine ... chlorine curve_x: 1.50 shortname: 6.14_1.50_phosphineF2--Cl2 geometry: NCIA_HB300SPXx10:6.14_150 reference_value: -0.361 group: XH-Cl tags: "PH-Cl,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.14 difluorophosphine ... chlorine 2.00 curve: 6.14 curve_name: difluorophosphine ... chlorine curve_x: 2.00 shortname: 6.14_2.00_phosphineF2--Cl2 geometry: NCIA_HB300SPXx10:6.14_200 reference_value: -0.087 group: XH-Cl tags: "PH-Cl,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.15 sulfane ... methylchloride 0.80 curve: 6.15 curve_name: sulfane ... methylchloride curve_x: 0.80 shortname: 6.15_0.80_sulfane--methylchloride geometry: NCIA_HB300SPXx10:6.15_080 reference_value: 1.108 group: XH-Cl tags: "SH-Cl,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.15 sulfane ... methylchloride 0.85 curve: 6.15 curve_name: sulfane ... methylchloride curve_x: 0.85 shortname: 6.15_0.85_sulfane--methylchloride geometry: NCIA_HB300SPXx10:6.15_085 reference_value: -0.812 group: XH-Cl tags: "SH-Cl,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.15 sulfane ... methylchloride 0.90 curve: 6.15 curve_name: sulfane ... methylchloride curve_x: 0.90 shortname: 6.15_0.90_sulfane--methylchloride geometry: NCIA_HB300SPXx10:6.15_090 reference_value: -1.854 group: XH-Cl tags: "SH-Cl,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.15 sulfane ... methylchloride 0.95 curve: 6.15 curve_name: sulfane ... methylchloride curve_x: 0.95 shortname: 6.15_0.95_sulfane--methylchloride geometry: NCIA_HB300SPXx10:6.15_095 reference_value: -2.340 group: XH-Cl tags: "SH-Cl,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.15 sulfane ... methylchloride 1.00 curve: 6.15 curve_name: sulfane ... methylchloride curve_x: 1.00 shortname: 6.15_1.00_sulfane--methylchloride geometry: NCIA_HB300SPXx10:6.15_100 reference_value: -2.486 group: XH-Cl tags: "SH-Cl,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.15 sulfane ... methylchloride 1.05 curve: 6.15 curve_name: sulfane ... methylchloride curve_x: 1.05 shortname: 6.15_1.05_sulfane--methylchloride geometry: NCIA_HB300SPXx10:6.15_105 reference_value: -2.435 group: XH-Cl tags: "SH-Cl,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.15 sulfane ... methylchloride 1.10 curve: 6.15 curve_name: sulfane ... methylchloride curve_x: 1.10 shortname: 6.15_1.10_sulfane--methylchloride geometry: NCIA_HB300SPXx10:6.15_110 reference_value: -2.276 group: XH-Cl tags: "SH-Cl,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.15 sulfane ... methylchloride 1.25 curve: 6.15 curve_name: sulfane ... methylchloride curve_x: 1.25 shortname: 6.15_1.25_sulfane--methylchloride geometry: NCIA_HB300SPXx10:6.15_125 reference_value: -1.627 group: XH-Cl tags: "SH-Cl,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.15 sulfane ... methylchloride 1.50 curve: 6.15 curve_name: sulfane ... methylchloride curve_x: 1.50 shortname: 6.15_1.50_sulfane--methylchloride geometry: NCIA_HB300SPXx10:6.15_150 reference_value: -0.823 group: XH-Cl tags: "SH-Cl,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.15 sulfane ... methylchloride 2.00 curve: 6.15 curve_name: sulfane ... methylchloride curve_x: 2.00 shortname: 6.15_2.00_sulfane--methylchloride geometry: NCIA_HB300SPXx10:6.15_200 reference_value: -0.248 group: XH-Cl tags: "SH-Cl,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.16 hydrogenfluoride ... hydrogenchloride 0.80 curve: 6.16 curve_name: hydrogenfluoride ... hydrogenchloride curve_x: 0.80 shortname: 6.16_0.80_hydrogenfluoride--hydrogenchloride geometry: NCIA_HB300SPXx10:6.16_080 reference_value: 1.331 group: XH-Cl tags: "FH-Cl,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.16 hydrogenfluoride ... hydrogenchloride 0.85 curve: 6.16 curve_name: hydrogenfluoride ... hydrogenchloride curve_x: 0.85 shortname: 6.16_0.85_hydrogenfluoride--hydrogenchloride geometry: NCIA_HB300SPXx10:6.16_085 reference_value: -0.951 group: XH-Cl tags: "FH-Cl,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.16 hydrogenfluoride ... hydrogenchloride 0.90 curve: 6.16 curve_name: hydrogenfluoride ... hydrogenchloride curve_x: 0.90 shortname: 6.16_0.90_hydrogenfluoride--hydrogenchloride geometry: NCIA_HB300SPXx10:6.16_090 reference_value: -2.194 group: XH-Cl tags: "FH-Cl,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.16 hydrogenfluoride ... hydrogenchloride 0.95 curve: 6.16 curve_name: hydrogenfluoride ... hydrogenchloride curve_x: 0.95 shortname: 6.16_0.95_hydrogenfluoride--hydrogenchloride geometry: NCIA_HB300SPXx10:6.16_095 reference_value: -2.789 group: XH-Cl tags: "FH-Cl,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.16 hydrogenfluoride ... hydrogenchloride 1.00 curve: 6.16 curve_name: hydrogenfluoride ... hydrogenchloride curve_x: 1.00 shortname: 6.16_1.00_hydrogenfluoride--hydrogenchloride geometry: NCIA_HB300SPXx10:6.16_100 reference_value: -2.985 group: XH-Cl tags: "FH-Cl,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.16 hydrogenfluoride ... hydrogenchloride 1.05 curve: 6.16 curve_name: hydrogenfluoride ... hydrogenchloride curve_x: 1.05 shortname: 6.16_1.05_hydrogenfluoride--hydrogenchloride geometry: NCIA_HB300SPXx10:6.16_105 reference_value: -2.948 group: XH-Cl tags: "FH-Cl,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.16 hydrogenfluoride ... hydrogenchloride 1.10 curve: 6.16 curve_name: hydrogenfluoride ... hydrogenchloride curve_x: 1.10 shortname: 6.16_1.10_hydrogenfluoride--hydrogenchloride geometry: NCIA_HB300SPXx10:6.16_110 reference_value: -2.782 group: XH-Cl tags: "FH-Cl,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.16 hydrogenfluoride ... hydrogenchloride 1.25 curve: 6.16 curve_name: hydrogenfluoride ... hydrogenchloride curve_x: 1.25 shortname: 6.16_1.25_hydrogenfluoride--hydrogenchloride geometry: NCIA_HB300SPXx10:6.16_125 reference_value: -2.050 group: XH-Cl tags: "FH-Cl,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.16 hydrogenfluoride ... hydrogenchloride 1.50 curve: 6.16 curve_name: hydrogenfluoride ... hydrogenchloride curve_x: 1.50 shortname: 6.16_1.50_hydrogenfluoride--hydrogenchloride geometry: NCIA_HB300SPXx10:6.16_150 reference_value: -1.086 group: XH-Cl tags: "FH-Cl,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.16 hydrogenfluoride ... hydrogenchloride 2.00 curve: 6.16 curve_name: hydrogenfluoride ... hydrogenchloride curve_x: 2.00 shortname: 6.16_2.00_hydrogenfluoride--hydrogenchloride geometry: NCIA_HB300SPXx10:6.16_200 reference_value: -0.352 group: XH-Cl tags: "FH-Cl,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.17 hydrogenfluoride ... methylchloride 0.80 curve: 6.17 curve_name: hydrogenfluoride ... methylchloride curve_x: 0.80 shortname: 6.17_0.80_hydrogenfluoride--methylchloride geometry: NCIA_HB300SPXx10:6.17_080 reference_value: 0.643 group: XH-Cl tags: "FH-Cl,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 6.17 hydrogenfluoride ... methylchloride 0.85 curve: 6.17 curve_name: hydrogenfluoride ... methylchloride curve_x: 0.85 shortname: 6.17_0.85_hydrogenfluoride--methylchloride geometry: NCIA_HB300SPXx10:6.17_085 reference_value: -2.312 group: XH-Cl tags: "FH-Cl,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 6.17 hydrogenfluoride ... methylchloride 0.90 curve: 6.17 curve_name: hydrogenfluoride ... methylchloride curve_x: 0.90 shortname: 6.17_0.90_hydrogenfluoride--methylchloride geometry: NCIA_HB300SPXx10:6.17_090 reference_value: -3.930 group: XH-Cl tags: "FH-Cl,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 6.17 hydrogenfluoride ... methylchloride 0.95 curve: 6.17 curve_name: hydrogenfluoride ... methylchloride curve_x: 0.95 shortname: 6.17_0.95_hydrogenfluoride--methylchloride geometry: NCIA_HB300SPXx10:6.17_095 reference_value: -4.695 group: XH-Cl tags: "FH-Cl,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 6.17 hydrogenfluoride ... methylchloride 1.00 curve: 6.17 curve_name: hydrogenfluoride ... methylchloride curve_x: 1.00 shortname: 6.17_1.00_hydrogenfluoride--methylchloride geometry: NCIA_HB300SPXx10:6.17_100 reference_value: -4.930 group: XH-Cl tags: "FH-Cl,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 6.17 hydrogenfluoride ... methylchloride 1.05 curve: 6.17 curve_name: hydrogenfluoride ... methylchloride curve_x: 1.05 shortname: 6.17_1.05_hydrogenfluoride--methylchloride geometry: NCIA_HB300SPXx10:6.17_105 reference_value: -4.845 group: XH-Cl tags: "FH-Cl,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 6.17 hydrogenfluoride ... methylchloride 1.10 curve: 6.17 curve_name: hydrogenfluoride ... methylchloride curve_x: 1.10 shortname: 6.17_1.10_hydrogenfluoride--methylchloride geometry: NCIA_HB300SPXx10:6.17_110 reference_value: -4.580 group: XH-Cl tags: "FH-Cl,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 6.17 hydrogenfluoride ... methylchloride 1.25 curve: 6.17 curve_name: hydrogenfluoride ... methylchloride curve_x: 1.25 shortname: 6.17_1.25_hydrogenfluoride--methylchloride geometry: NCIA_HB300SPXx10:6.17_125 reference_value: -3.438 group: XH-Cl tags: "FH-Cl,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 6.17 hydrogenfluoride ... methylchloride 1.50 curve: 6.17 curve_name: hydrogenfluoride ... methylchloride curve_x: 1.50 shortname: 6.17_1.50_hydrogenfluoride--methylchloride geometry: NCIA_HB300SPXx10:6.17_150 reference_value: -1.881 group: XH-Cl tags: "FH-Cl,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 6.17 hydrogenfluoride ... methylchloride 2.00 curve: 6.17 curve_name: hydrogenfluoride ... methylchloride curve_x: 2.00 shortname: 6.17_2.00_hydrogenfluoride--methylchloride geometry: NCIA_HB300SPXx10:6.17_200 reference_value: -0.624 group: XH-Cl tags: "FH-Cl,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 6.18 hydrogenfluoride ... phosphorus trichloride 0.80 curve: 6.18 curve_name: hydrogenfluoride ... phosphorus trichloride curve_x: 0.80 shortname: 6.18_0.80_hydrogenfluoride--PCl3 geometry: NCIA_HB300SPXx10:6.18_080 reference_value: 1.450 group: XH-Cl tags: "FH-Cl,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.18 hydrogenfluoride ... phosphorus trichloride 0.85 curve: 6.18 curve_name: hydrogenfluoride ... phosphorus trichloride curve_x: 0.85 shortname: 6.18_0.85_hydrogenfluoride--PCl3 geometry: NCIA_HB300SPXx10:6.18_085 reference_value: -0.622 group: XH-Cl tags: "FH-Cl,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.18 hydrogenfluoride ... phosphorus trichloride 0.90 curve: 6.18 curve_name: hydrogenfluoride ... phosphorus trichloride curve_x: 0.90 shortname: 6.18_0.90_hydrogenfluoride--PCl3 geometry: NCIA_HB300SPXx10:6.18_090 reference_value: -1.754 group: XH-Cl tags: "FH-Cl,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.18 hydrogenfluoride ... phosphorus trichloride 0.95 curve: 6.18 curve_name: hydrogenfluoride ... phosphorus trichloride curve_x: 0.95 shortname: 6.18_0.95_hydrogenfluoride--PCl3 geometry: NCIA_HB300SPXx10:6.18_095 reference_value: -2.305 group: XH-Cl tags: "FH-Cl,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.18 hydrogenfluoride ... phosphorus trichloride 1.00 curve: 6.18 curve_name: hydrogenfluoride ... phosphorus trichloride curve_x: 1.00 shortname: 6.18_1.00_hydrogenfluoride--PCl3 geometry: NCIA_HB300SPXx10:6.18_100 reference_value: -2.502 group: XH-Cl tags: "FH-Cl,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.18 hydrogenfluoride ... phosphorus trichloride 1.05 curve: 6.18 curve_name: hydrogenfluoride ... phosphorus trichloride curve_x: 1.05 shortname: 6.18_1.05_hydrogenfluoride--PCl3 geometry: NCIA_HB300SPXx10:6.18_105 reference_value: -2.494 group: XH-Cl tags: "FH-Cl,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.18 hydrogenfluoride ... phosphorus trichloride 1.10 curve: 6.18 curve_name: hydrogenfluoride ... phosphorus trichloride curve_x: 1.10 shortname: 6.18_1.10_hydrogenfluoride--PCl3 geometry: NCIA_HB300SPXx10:6.18_110 reference_value: -2.371 group: XH-Cl tags: "FH-Cl,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.18 hydrogenfluoride ... phosphorus trichloride 1.25 curve: 6.18 curve_name: hydrogenfluoride ... phosphorus trichloride curve_x: 1.25 shortname: 6.18_1.25_hydrogenfluoride--PCl3 geometry: NCIA_HB300SPXx10:6.18_125 reference_value: -1.796 group: XH-Cl tags: "FH-Cl,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.18 hydrogenfluoride ... phosphorus trichloride 1.50 curve: 6.18 curve_name: hydrogenfluoride ... phosphorus trichloride curve_x: 1.50 shortname: 6.18_1.50_hydrogenfluoride--PCl3 geometry: NCIA_HB300SPXx10:6.18_150 reference_value: -1.027 group: XH-Cl tags: "FH-Cl,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.18 hydrogenfluoride ... phosphorus trichloride 2.00 curve: 6.18 curve_name: hydrogenfluoride ... phosphorus trichloride curve_x: 2.00 shortname: 6.18_2.00_hydrogenfluoride--PCl3 geometry: NCIA_HB300SPXx10:6.18_200 reference_value: -0.402 group: XH-Cl tags: "FH-Cl,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.19 hydrogenfluoride ... disulfur dichloride 0.80 curve: 6.19 curve_name: hydrogenfluoride ... disulfur dichloride curve_x: 0.80 shortname: 6.19_0.80_hydrogenfluoride--S2Cl2 geometry: NCIA_HB300SPXx10:6.19_080 reference_value: 1.466 group: XH-Cl tags: "FH-Cl,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 6.19 hydrogenfluoride ... disulfur dichloride 0.85 curve: 6.19 curve_name: hydrogenfluoride ... disulfur dichloride curve_x: 0.85 shortname: 6.19_0.85_hydrogenfluoride--S2Cl2 geometry: NCIA_HB300SPXx10:6.19_085 reference_value: -0.947 group: XH-Cl tags: "FH-Cl,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 6.19 hydrogenfluoride ... disulfur dichloride 0.90 curve: 6.19 curve_name: hydrogenfluoride ... disulfur dichloride curve_x: 0.90 shortname: 6.19_0.90_hydrogenfluoride--S2Cl2 geometry: NCIA_HB300SPXx10:6.19_090 reference_value: -2.273 group: XH-Cl tags: "FH-Cl,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 6.19 hydrogenfluoride ... disulfur dichloride 0.95 curve: 6.19 curve_name: hydrogenfluoride ... disulfur dichloride curve_x: 0.95 shortname: 6.19_0.95_hydrogenfluoride--S2Cl2 geometry: NCIA_HB300SPXx10:6.19_095 reference_value: -2.918 group: XH-Cl tags: "FH-Cl,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 6.19 hydrogenfluoride ... disulfur dichloride 1.00 curve: 6.19 curve_name: hydrogenfluoride ... disulfur dichloride curve_x: 1.00 shortname: 6.19_1.00_hydrogenfluoride--S2Cl2 geometry: NCIA_HB300SPXx10:6.19_100 reference_value: -3.145 group: XH-Cl tags: "FH-Cl,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 6.19 hydrogenfluoride ... disulfur dichloride 1.05 curve: 6.19 curve_name: hydrogenfluoride ... disulfur dichloride curve_x: 1.05 shortname: 6.19_1.05_hydrogenfluoride--S2Cl2 geometry: NCIA_HB300SPXx10:6.19_105 reference_value: -3.125 group: XH-Cl tags: "FH-Cl,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 6.19 hydrogenfluoride ... disulfur dichloride 1.10 curve: 6.19 curve_name: hydrogenfluoride ... disulfur dichloride curve_x: 1.10 shortname: 6.19_1.10_hydrogenfluoride--S2Cl2 geometry: NCIA_HB300SPXx10:6.19_110 reference_value: -2.969 group: XH-Cl tags: "FH-Cl,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 6.19 hydrogenfluoride ... disulfur dichloride 1.25 curve: 6.19 curve_name: hydrogenfluoride ... disulfur dichloride curve_x: 1.25 shortname: 6.19_1.25_hydrogenfluoride--S2Cl2 geometry: NCIA_HB300SPXx10:6.19_125 reference_value: -2.243 group: XH-Cl tags: "FH-Cl,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 6.19 hydrogenfluoride ... disulfur dichloride 1.50 curve: 6.19 curve_name: hydrogenfluoride ... disulfur dichloride curve_x: 1.50 shortname: 6.19_1.50_hydrogenfluoride--S2Cl2 geometry: NCIA_HB300SPXx10:6.19_150 reference_value: -1.278 group: XH-Cl tags: "FH-Cl,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 6.19 hydrogenfluoride ... disulfur dichloride 2.00 curve: 6.19 curve_name: hydrogenfluoride ... disulfur dichloride curve_x: 2.00 shortname: 6.19_2.00_hydrogenfluoride--S2Cl2 geometry: NCIA_HB300SPXx10:6.19_200 reference_value: -0.510 group: XH-Cl tags: "FH-Cl,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 6.20 hydrogenchloride ... chlorine 0.80 curve: 6.20 curve_name: hydrogenchloride ... chlorine curve_x: 0.80 shortname: 6.20_0.80_hydrogenchloride--Cl2 geometry: NCIA_HB300SPXx10:6.20_080 reference_value: 1.405 group: XH-Cl tags: "ClH-Cl,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.20 hydrogenchloride ... chlorine 0.85 curve: 6.20 curve_name: hydrogenchloride ... chlorine curve_x: 0.85 shortname: 6.20_0.85_hydrogenchloride--Cl2 geometry: NCIA_HB300SPXx10:6.20_085 reference_value: -0.109 group: XH-Cl tags: "ClH-Cl,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.20 hydrogenchloride ... chlorine 0.90 curve: 6.20 curve_name: hydrogenchloride ... chlorine curve_x: 0.90 shortname: 6.20_0.90_hydrogenchloride--Cl2 geometry: NCIA_HB300SPXx10:6.20_090 reference_value: -0.939 group: XH-Cl tags: "ClH-Cl,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.20 hydrogenchloride ... chlorine 0.95 curve: 6.20 curve_name: hydrogenchloride ... chlorine curve_x: 0.95 shortname: 6.20_0.95_hydrogenchloride--Cl2 geometry: NCIA_HB300SPXx10:6.20_095 reference_value: -1.341 group: XH-Cl tags: "ClH-Cl,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.20 hydrogenchloride ... chlorine 1.00 curve: 6.20 curve_name: hydrogenchloride ... chlorine curve_x: 1.00 shortname: 6.20_1.00_hydrogenchloride--Cl2 geometry: NCIA_HB300SPXx10:6.20_100 reference_value: -1.481 group: XH-Cl tags: "ClH-Cl,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.20 hydrogenchloride ... chlorine 1.05 curve: 6.20 curve_name: hydrogenchloride ... chlorine curve_x: 1.05 shortname: 6.20_1.05_hydrogenchloride--Cl2 geometry: NCIA_HB300SPXx10:6.20_105 reference_value: -1.470 group: XH-Cl tags: "ClH-Cl,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.20 hydrogenchloride ... chlorine 1.10 curve: 6.20 curve_name: hydrogenchloride ... chlorine curve_x: 1.10 shortname: 6.20_1.10_hydrogenchloride--Cl2 geometry: NCIA_HB300SPXx10:6.20_110 reference_value: -1.379 group: XH-Cl tags: "ClH-Cl,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.20 hydrogenchloride ... chlorine 1.25 curve: 6.20 curve_name: hydrogenchloride ... chlorine curve_x: 1.25 shortname: 6.20_1.25_hydrogenchloride--Cl2 geometry: NCIA_HB300SPXx10:6.20_125 reference_value: -0.970 group: XH-Cl tags: "ClH-Cl,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.20 hydrogenchloride ... chlorine 1.50 curve: 6.20 curve_name: hydrogenchloride ... chlorine curve_x: 1.50 shortname: 6.20_1.50_hydrogenchloride--Cl2 geometry: NCIA_HB300SPXx10:6.20_150 reference_value: -0.468 group: XH-Cl tags: "ClH-Cl,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.20 hydrogenchloride ... chlorine 2.00 curve: 6.20 curve_name: hydrogenchloride ... chlorine curve_x: 2.00 shortname: 6.20_2.00_hydrogenchloride--Cl2 geometry: NCIA_HB300SPXx10:6.20_200 reference_value: -0.134 group: XH-Cl tags: "ClH-Cl,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.21 hydrogenchloride ... hydrogenchloride 0.80 curve: 6.21 curve_name: hydrogenchloride ... hydrogenchloride curve_x: 0.80 shortname: 6.21_0.80_hydrogenchloride--hydrogenchloride geometry: NCIA_HB300SPXx10:6.21_080 reference_value: 1.257 group: XH-Cl tags: "ClH-Cl,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.21 hydrogenchloride ... hydrogenchloride 0.85 curve: 6.21 curve_name: hydrogenchloride ... hydrogenchloride curve_x: 0.85 shortname: 6.21_0.85_hydrogenchloride--hydrogenchloride geometry: NCIA_HB300SPXx10:6.21_085 reference_value: -0.419 group: XH-Cl tags: "ClH-Cl,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.21 hydrogenchloride ... hydrogenchloride 0.90 curve: 6.21 curve_name: hydrogenchloride ... hydrogenchloride curve_x: 0.90 shortname: 6.21_0.90_hydrogenchloride--hydrogenchloride geometry: NCIA_HB300SPXx10:6.21_090 reference_value: -1.350 group: XH-Cl tags: "ClH-Cl,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.21 hydrogenchloride ... hydrogenchloride 0.95 curve: 6.21 curve_name: hydrogenchloride ... hydrogenchloride curve_x: 0.95 shortname: 6.21_0.95_hydrogenchloride--hydrogenchloride geometry: NCIA_HB300SPXx10:6.21_095 reference_value: -1.809 group: XH-Cl tags: "ClH-Cl,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.21 hydrogenchloride ... hydrogenchloride 1.00 curve: 6.21 curve_name: hydrogenchloride ... hydrogenchloride curve_x: 1.00 shortname: 6.21_1.00_hydrogenchloride--hydrogenchloride geometry: NCIA_HB300SPXx10:6.21_100 reference_value: -1.972 group: XH-Cl tags: "ClH-Cl,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.21 hydrogenchloride ... hydrogenchloride 1.05 curve: 6.21 curve_name: hydrogenchloride ... hydrogenchloride curve_x: 1.05 shortname: 6.21_1.05_hydrogenchloride--hydrogenchloride geometry: NCIA_HB300SPXx10:6.21_105 reference_value: -1.962 group: XH-Cl tags: "ClH-Cl,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.21 hydrogenchloride ... hydrogenchloride 1.10 curve: 6.21 curve_name: hydrogenchloride ... hydrogenchloride curve_x: 1.10 shortname: 6.21_1.10_hydrogenchloride--hydrogenchloride geometry: NCIA_HB300SPXx10:6.21_110 reference_value: -1.855 group: XH-Cl tags: "ClH-Cl,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.21 hydrogenchloride ... hydrogenchloride 1.25 curve: 6.21 curve_name: hydrogenchloride ... hydrogenchloride curve_x: 1.25 shortname: 6.21_1.25_hydrogenchloride--hydrogenchloride geometry: NCIA_HB300SPXx10:6.21_125 reference_value: -1.354 group: XH-Cl tags: "ClH-Cl,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.21 hydrogenchloride ... hydrogenchloride 1.50 curve: 6.21 curve_name: hydrogenchloride ... hydrogenchloride curve_x: 1.50 shortname: 6.21_1.50_hydrogenchloride--hydrogenchloride geometry: NCIA_HB300SPXx10:6.21_150 reference_value: -0.697 group: XH-Cl tags: "ClH-Cl,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.21 hydrogenchloride ... hydrogenchloride 2.00 curve: 6.21 curve_name: hydrogenchloride ... hydrogenchloride curve_x: 2.00 shortname: 6.21_2.00_hydrogenchloride--hydrogenchloride geometry: NCIA_HB300SPXx10:6.21_200 reference_value: -0.214 group: XH-Cl tags: "ClH-Cl,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.22 hydrogenchloride ... methylchloride 0.80 curve: 6.22 curve_name: hydrogenchloride ... methylchloride curve_x: 0.80 shortname: 6.22_0.80_hydrogenchloride--methylchloride geometry: NCIA_HB300SPXx10:6.22_080 reference_value: 0.740 group: XH-Cl tags: "ClH-Cl,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.22 hydrogenchloride ... methylchloride 0.85 curve: 6.22 curve_name: hydrogenchloride ... methylchloride curve_x: 0.85 shortname: 6.22_0.85_hydrogenchloride--methylchloride geometry: NCIA_HB300SPXx10:6.22_085 reference_value: -1.520 group: XH-Cl tags: "ClH-Cl,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.22 hydrogenchloride ... methylchloride 0.90 curve: 6.22 curve_name: hydrogenchloride ... methylchloride curve_x: 0.90 shortname: 6.22_0.90_hydrogenchloride--methylchloride geometry: NCIA_HB300SPXx10:6.22_090 reference_value: -2.781 group: XH-Cl tags: "ClH-Cl,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.22 hydrogenchloride ... methylchloride 0.95 curve: 6.22 curve_name: hydrogenchloride ... methylchloride curve_x: 0.95 shortname: 6.22_0.95_hydrogenchloride--methylchloride geometry: NCIA_HB300SPXx10:6.22_095 reference_value: -3.396 group: XH-Cl tags: "ClH-Cl,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.22 hydrogenchloride ... methylchloride 1.00 curve: 6.22 curve_name: hydrogenchloride ... methylchloride curve_x: 1.00 shortname: 6.22_1.00_hydrogenchloride--methylchloride geometry: NCIA_HB300SPXx10:6.22_100 reference_value: -3.600 group: XH-Cl tags: "ClH-Cl,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.22 hydrogenchloride ... methylchloride 1.05 curve: 6.22 curve_name: hydrogenchloride ... methylchloride curve_x: 1.05 shortname: 6.22_1.05_hydrogenchloride--methylchloride geometry: NCIA_HB300SPXx10:6.22_105 reference_value: -3.553 group: XH-Cl tags: "ClH-Cl,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.22 hydrogenchloride ... methylchloride 1.10 curve: 6.22 curve_name: hydrogenchloride ... methylchloride curve_x: 1.10 shortname: 6.22_1.10_hydrogenchloride--methylchloride geometry: NCIA_HB300SPXx10:6.22_110 reference_value: -3.362 group: XH-Cl tags: "ClH-Cl,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.22 hydrogenchloride ... methylchloride 1.25 curve: 6.22 curve_name: hydrogenchloride ... methylchloride curve_x: 1.25 shortname: 6.22_1.25_hydrogenchloride--methylchloride geometry: NCIA_HB300SPXx10:6.22_125 reference_value: -2.506 group: XH-Cl tags: "ClH-Cl,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.22 hydrogenchloride ... methylchloride 1.50 curve: 6.22 curve_name: hydrogenchloride ... methylchloride curve_x: 1.50 shortname: 6.22_1.50_hydrogenchloride--methylchloride geometry: NCIA_HB300SPXx10:6.22_150 reference_value: -1.335 group: XH-Cl tags: "ClH-Cl,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.22 hydrogenchloride ... methylchloride 2.00 curve: 6.22 curve_name: hydrogenchloride ... methylchloride curve_x: 2.00 shortname: 6.22_2.00_hydrogenchloride--methylchloride geometry: NCIA_HB300SPXx10:6.22_200 reference_value: -0.419 group: XH-Cl tags: "ClH-Cl,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.23 hydrogenchloride ... phosphorus trichloride 0.80 curve: 6.23 curve_name: hydrogenchloride ... phosphorus trichloride curve_x: 0.80 shortname: 6.23_0.80_hydrogenchloride--PCl3 geometry: NCIA_HB300SPXx10:6.23_080 reference_value: 0.866 group: XH-Cl tags: "ClH-Cl,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.23 hydrogenchloride ... phosphorus trichloride 0.85 curve: 6.23 curve_name: hydrogenchloride ... phosphorus trichloride curve_x: 0.85 shortname: 6.23_0.85_hydrogenchloride--PCl3 geometry: NCIA_HB300SPXx10:6.23_085 reference_value: -0.705 group: XH-Cl tags: "ClH-Cl,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.23 hydrogenchloride ... phosphorus trichloride 0.90 curve: 6.23 curve_name: hydrogenchloride ... phosphorus trichloride curve_x: 0.90 shortname: 6.23_0.90_hydrogenchloride--PCl3 geometry: NCIA_HB300SPXx10:6.23_090 reference_value: -1.580 group: XH-Cl tags: "ClH-Cl,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.23 hydrogenchloride ... phosphorus trichloride 0.95 curve: 6.23 curve_name: hydrogenchloride ... phosphorus trichloride curve_x: 0.95 shortname: 6.23_0.95_hydrogenchloride--PCl3 geometry: NCIA_HB300SPXx10:6.23_095 reference_value: -2.013 group: XH-Cl tags: "ClH-Cl,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.23 hydrogenchloride ... phosphorus trichloride 1.00 curve: 6.23 curve_name: hydrogenchloride ... phosphorus trichloride curve_x: 1.00 shortname: 6.23_1.00_hydrogenchloride--PCl3 geometry: NCIA_HB300SPXx10:6.23_100 reference_value: -2.170 group: XH-Cl tags: "ClH-Cl,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.23 hydrogenchloride ... phosphorus trichloride 1.05 curve: 6.23 curve_name: hydrogenchloride ... phosphorus trichloride curve_x: 1.05 shortname: 6.23_1.05_hydrogenchloride--PCl3 geometry: NCIA_HB300SPXx10:6.23_105 reference_value: -2.162 group: XH-Cl tags: "ClH-Cl,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.23 hydrogenchloride ... phosphorus trichloride 1.10 curve: 6.23 curve_name: hydrogenchloride ... phosphorus trichloride curve_x: 1.10 shortname: 6.23_1.10_hydrogenchloride--PCl3 geometry: NCIA_HB300SPXx10:6.23_110 reference_value: -2.063 group: XH-Cl tags: "ClH-Cl,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.23 hydrogenchloride ... phosphorus trichloride 1.25 curve: 6.23 curve_name: hydrogenchloride ... phosphorus trichloride curve_x: 1.25 shortname: 6.23_1.25_hydrogenchloride--PCl3 geometry: NCIA_HB300SPXx10:6.23_125 reference_value: -1.580 group: XH-Cl tags: "ClH-Cl,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.23 hydrogenchloride ... phosphorus trichloride 1.50 curve: 6.23 curve_name: hydrogenchloride ... phosphorus trichloride curve_x: 1.50 shortname: 6.23_1.50_hydrogenchloride--PCl3 geometry: NCIA_HB300SPXx10:6.23_150 reference_value: -0.901 group: XH-Cl tags: "ClH-Cl,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.23 hydrogenchloride ... phosphorus trichloride 2.00 curve: 6.23 curve_name: hydrogenchloride ... phosphorus trichloride curve_x: 2.00 shortname: 6.23_2.00_hydrogenchloride--PCl3 geometry: NCIA_HB300SPXx10:6.23_200 reference_value: -0.321 group: XH-Cl tags: "ClH-Cl,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.24 hydrogenchloride ... disulfur dichloride 0.80 curve: 6.24 curve_name: hydrogenchloride ... disulfur dichloride curve_x: 0.80 shortname: 6.24_0.80_hydrogenchloride--S2Cl2 geometry: NCIA_HB300SPXx10:6.24_080 reference_value: 0.690 group: XH-Cl tags: "ClH-Cl,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.24 hydrogenchloride ... disulfur dichloride 0.85 curve: 6.24 curve_name: hydrogenchloride ... disulfur dichloride curve_x: 0.85 shortname: 6.24_0.85_hydrogenchloride--S2Cl2 geometry: NCIA_HB300SPXx10:6.24_085 reference_value: -1.268 group: XH-Cl tags: "ClH-Cl,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.24 hydrogenchloride ... disulfur dichloride 0.90 curve: 6.24 curve_name: hydrogenchloride ... disulfur dichloride curve_x: 0.90 shortname: 6.24_0.90_hydrogenchloride--S2Cl2 geometry: NCIA_HB300SPXx10:6.24_090 reference_value: -2.357 group: XH-Cl tags: "ClH-Cl,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.24 hydrogenchloride ... disulfur dichloride 0.95 curve: 6.24 curve_name: hydrogenchloride ... disulfur dichloride curve_x: 0.95 shortname: 6.24_0.95_hydrogenchloride--S2Cl2 geometry: NCIA_HB300SPXx10:6.24_095 reference_value: -2.883 group: XH-Cl tags: "ClH-Cl,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.24 hydrogenchloride ... disulfur dichloride 1.00 curve: 6.24 curve_name: hydrogenchloride ... disulfur dichloride curve_x: 1.00 shortname: 6.24_1.00_hydrogenchloride--S2Cl2 geometry: NCIA_HB300SPXx10:6.24_100 reference_value: -3.054 group: XH-Cl tags: "ClH-Cl,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.24 hydrogenchloride ... disulfur dichloride 1.05 curve: 6.24 curve_name: hydrogenchloride ... disulfur dichloride curve_x: 1.05 shortname: 6.24_1.05_hydrogenchloride--S2Cl2 geometry: NCIA_HB300SPXx10:6.24_105 reference_value: -3.010 group: XH-Cl tags: "ClH-Cl,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.24 hydrogenchloride ... disulfur dichloride 1.10 curve: 6.24 curve_name: hydrogenchloride ... disulfur dichloride curve_x: 1.10 shortname: 6.24_1.10_hydrogenchloride--S2Cl2 geometry: NCIA_HB300SPXx10:6.24_110 reference_value: -2.843 group: XH-Cl tags: "ClH-Cl,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.24 hydrogenchloride ... disulfur dichloride 1.25 curve: 6.24 curve_name: hydrogenchloride ... disulfur dichloride curve_x: 1.25 shortname: 6.24_1.25_hydrogenchloride--S2Cl2 geometry: NCIA_HB300SPXx10:6.24_125 reference_value: -2.104 group: XH-Cl tags: "ClH-Cl,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.24 hydrogenchloride ... disulfur dichloride 1.50 curve: 6.24 curve_name: hydrogenchloride ... disulfur dichloride curve_x: 1.50 shortname: 6.24_1.50_hydrogenchloride--S2Cl2 geometry: NCIA_HB300SPXx10:6.24_150 reference_value: -1.094 group: XH-Cl tags: "ClH-Cl,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.24 hydrogenchloride ... disulfur dichloride 2.00 curve: 6.24 curve_name: hydrogenchloride ... disulfur dichloride curve_x: 2.00 shortname: 6.24_2.00_hydrogenchloride--S2Cl2 geometry: NCIA_HB300SPXx10:6.24_200 reference_value: -0.297 group: XH-Cl tags: "ClH-Cl,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.25 hydrogenbromide ... hydrogenchloride 0.80 curve: 6.25 curve_name: hydrogenbromide ... hydrogenchloride curve_x: 0.80 shortname: 6.25_0.80_hydrogenbromide--hydrogenchloride geometry: NCIA_HB300SPXx10:6.25_080 reference_value: 1.108 group: XH-Cl tags: "BrH-Cl,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.25 hydrogenbromide ... hydrogenchloride 0.85 curve: 6.25 curve_name: hydrogenbromide ... hydrogenchloride curve_x: 0.85 shortname: 6.25_0.85_hydrogenbromide--hydrogenchloride geometry: NCIA_HB300SPXx10:6.25_085 reference_value: -0.374 group: XH-Cl tags: "BrH-Cl,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.25 hydrogenbromide ... hydrogenchloride 0.90 curve: 6.25 curve_name: hydrogenbromide ... hydrogenchloride curve_x: 0.90 shortname: 6.25_0.90_hydrogenbromide--hydrogenchloride geometry: NCIA_HB300SPXx10:6.25_090 reference_value: -1.204 group: XH-Cl tags: "BrH-Cl,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.25 hydrogenbromide ... hydrogenchloride 0.95 curve: 6.25 curve_name: hydrogenbromide ... hydrogenchloride curve_x: 0.95 shortname: 6.25_0.95_hydrogenbromide--hydrogenchloride geometry: NCIA_HB300SPXx10:6.25_095 reference_value: -1.615 group: XH-Cl tags: "BrH-Cl,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.25 hydrogenbromide ... hydrogenchloride 1.00 curve: 6.25 curve_name: hydrogenbromide ... hydrogenchloride curve_x: 1.00 shortname: 6.25_1.00_hydrogenbromide--hydrogenchloride geometry: NCIA_HB300SPXx10:6.25_100 reference_value: -1.765 group: XH-Cl tags: "BrH-Cl,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.25 hydrogenbromide ... hydrogenchloride 1.05 curve: 6.25 curve_name: hydrogenbromide ... hydrogenchloride curve_x: 1.05 shortname: 6.25_1.05_hydrogenbromide--hydrogenchloride geometry: NCIA_HB300SPXx10:6.25_105 reference_value: -1.758 group: XH-Cl tags: "BrH-Cl,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.25 hydrogenbromide ... hydrogenchloride 1.10 curve: 6.25 curve_name: hydrogenbromide ... hydrogenchloride curve_x: 1.10 shortname: 6.25_1.10_hydrogenbromide--hydrogenchloride geometry: NCIA_HB300SPXx10:6.25_110 reference_value: -1.662 group: XH-Cl tags: "BrH-Cl,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.25 hydrogenbromide ... hydrogenchloride 1.25 curve: 6.25 curve_name: hydrogenbromide ... hydrogenchloride curve_x: 1.25 shortname: 6.25_1.25_hydrogenbromide--hydrogenchloride geometry: NCIA_HB300SPXx10:6.25_125 reference_value: -1.210 group: XH-Cl tags: "BrH-Cl,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.25 hydrogenbromide ... hydrogenchloride 1.50 curve: 6.25 curve_name: hydrogenbromide ... hydrogenchloride curve_x: 1.50 shortname: 6.25_1.50_hydrogenbromide--hydrogenchloride geometry: NCIA_HB300SPXx10:6.25_150 reference_value: -0.615 group: XH-Cl tags: "BrH-Cl,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.25 hydrogenbromide ... hydrogenchloride 2.00 curve: 6.25 curve_name: hydrogenbromide ... hydrogenchloride curve_x: 2.00 shortname: 6.25_2.00_hydrogenbromide--hydrogenchloride geometry: NCIA_HB300SPXx10:6.25_200 reference_value: -0.184 group: XH-Cl tags: "BrH-Cl,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.26 hydrogenbromide ... methylchloride 0.80 curve: 6.26 curve_name: hydrogenbromide ... methylchloride curve_x: 0.80 shortname: 6.26_0.80_hydrogenbromide--methylchloride geometry: NCIA_HB300SPXx10:6.26_080 reference_value: 0.545 group: XH-Cl tags: "BrH-Cl,scaling0.80,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 6.26 hydrogenbromide ... methylchloride 0.85 curve: 6.26 curve_name: hydrogenbromide ... methylchloride curve_x: 0.85 shortname: 6.26_0.85_hydrogenbromide--methylchloride geometry: NCIA_HB300SPXx10:6.26_085 reference_value: -1.473 group: XH-Cl tags: "BrH-Cl,scaling0.85,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 6.26 hydrogenbromide ... methylchloride 0.90 curve: 6.26 curve_name: hydrogenbromide ... methylchloride curve_x: 0.90 shortname: 6.26_0.90_hydrogenbromide--methylchloride geometry: NCIA_HB300SPXx10:6.26_090 reference_value: -2.610 group: XH-Cl tags: "BrH-Cl,scaling0.90,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 6.26 hydrogenbromide ... methylchloride 0.95 curve: 6.26 curve_name: hydrogenbromide ... methylchloride curve_x: 0.95 shortname: 6.26_0.95_hydrogenbromide--methylchloride geometry: NCIA_HB300SPXx10:6.26_095 reference_value: -3.168 group: XH-Cl tags: "BrH-Cl,scaling0.95,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 6.26 hydrogenbromide ... methylchloride 1.00 curve: 6.26 curve_name: hydrogenbromide ... methylchloride curve_x: 1.00 shortname: 6.26_1.00_hydrogenbromide--methylchloride geometry: NCIA_HB300SPXx10:6.26_100 reference_value: -3.355 group: XH-Cl tags: "BrH-Cl,scaling1.00,equilibrium,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 6.26 hydrogenbromide ... methylchloride 1.05 curve: 6.26 curve_name: hydrogenbromide ... methylchloride curve_x: 1.05 shortname: 6.26_1.05_hydrogenbromide--methylchloride geometry: NCIA_HB300SPXx10:6.26_105 reference_value: -3.313 group: XH-Cl tags: "BrH-Cl,scaling1.05,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 6.26 hydrogenbromide ... methylchloride 1.10 curve: 6.26 curve_name: hydrogenbromide ... methylchloride curve_x: 1.10 shortname: 6.26_1.10_hydrogenbromide--methylchloride geometry: NCIA_HB300SPXx10:6.26_110 reference_value: -3.137 group: XH-Cl tags: "BrH-Cl,scaling1.10,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 6.26 hydrogenbromide ... methylchloride 1.25 curve: 6.26 curve_name: hydrogenbromide ... methylchloride curve_x: 1.25 shortname: 6.26_1.25_hydrogenbromide--methylchloride geometry: NCIA_HB300SPXx10:6.26_125 reference_value: -2.343 group: XH-Cl tags: "BrH-Cl,scaling1.25,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 6.26 hydrogenbromide ... methylchloride 1.50 curve: 6.26 curve_name: hydrogenbromide ... methylchloride curve_x: 1.50 shortname: 6.26_1.50_hydrogenbromide--methylchloride geometry: NCIA_HB300SPXx10:6.26_150 reference_value: -1.242 group: XH-Cl tags: "BrH-Cl,scaling1.50,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 6.26 hydrogenbromide ... methylchloride 2.00 curve: 6.26 curve_name: hydrogenbromide ... methylchloride curve_x: 2.00 shortname: 6.26_2.00_hydrogenbromide--methylchloride geometry: NCIA_HB300SPXx10:6.26_200 reference_value: -0.380 group: XH-Cl tags: "BrH-Cl,scaling2.00,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 6.27 hydrogenbromide ... phosphorus trichloride 0.80 curve: 6.27 curve_name: hydrogenbromide ... phosphorus trichloride curve_x: 0.80 shortname: 6.27_0.80_hydrogenbromide--PCl3 geometry: NCIA_HB300SPXx10:6.27_080 reference_value: 0.594 group: XH-Cl tags: "BrH-Cl,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.27 hydrogenbromide ... phosphorus trichloride 0.85 curve: 6.27 curve_name: hydrogenbromide ... phosphorus trichloride curve_x: 0.85 shortname: 6.27_0.85_hydrogenbromide--PCl3 geometry: NCIA_HB300SPXx10:6.27_085 reference_value: -0.841 group: XH-Cl tags: "BrH-Cl,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.27 hydrogenbromide ... phosphorus trichloride 0.90 curve: 6.27 curve_name: hydrogenbromide ... phosphorus trichloride curve_x: 0.90 shortname: 6.27_0.90_hydrogenbromide--PCl3 geometry: NCIA_HB300SPXx10:6.27_090 reference_value: -1.646 group: XH-Cl tags: "BrH-Cl,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.27 hydrogenbromide ... phosphorus trichloride 0.95 curve: 6.27 curve_name: hydrogenbromide ... phosphorus trichloride curve_x: 0.95 shortname: 6.27_0.95_hydrogenbromide--PCl3 geometry: NCIA_HB300SPXx10:6.27_095 reference_value: -2.045 group: XH-Cl tags: "BrH-Cl,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.27 hydrogenbromide ... phosphorus trichloride 1.00 curve: 6.27 curve_name: hydrogenbromide ... phosphorus trichloride curve_x: 1.00 shortname: 6.27_1.00_hydrogenbromide--PCl3 geometry: NCIA_HB300SPXx10:6.27_100 reference_value: -2.188 group: XH-Cl tags: "BrH-Cl,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.27 hydrogenbromide ... phosphorus trichloride 1.05 curve: 6.27 curve_name: hydrogenbromide ... phosphorus trichloride curve_x: 1.05 shortname: 6.27_1.05_hydrogenbromide--PCl3 geometry: NCIA_HB300SPXx10:6.27_105 reference_value: -2.175 group: XH-Cl tags: "BrH-Cl,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.27 hydrogenbromide ... phosphorus trichloride 1.10 curve: 6.27 curve_name: hydrogenbromide ... phosphorus trichloride curve_x: 1.10 shortname: 6.27_1.10_hydrogenbromide--PCl3 geometry: NCIA_HB300SPXx10:6.27_110 reference_value: -2.074 group: XH-Cl tags: "BrH-Cl,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.27 hydrogenbromide ... phosphorus trichloride 1.25 curve: 6.27 curve_name: hydrogenbromide ... phosphorus trichloride curve_x: 1.25 shortname: 6.27_1.25_hydrogenbromide--PCl3 geometry: NCIA_HB300SPXx10:6.27_125 reference_value: -1.589 group: XH-Cl tags: "BrH-Cl,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.27 hydrogenbromide ... phosphorus trichloride 1.50 curve: 6.27 curve_name: hydrogenbromide ... phosphorus trichloride curve_x: 1.50 shortname: 6.27_1.50_hydrogenbromide--PCl3 geometry: NCIA_HB300SPXx10:6.27_150 reference_value: -0.897 group: XH-Cl tags: "BrH-Cl,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.27 hydrogenbromide ... phosphorus trichloride 2.00 curve: 6.27 curve_name: hydrogenbromide ... phosphorus trichloride curve_x: 2.00 shortname: 6.27_2.00_hydrogenbromide--PCl3 geometry: NCIA_HB300SPXx10:6.27_200 reference_value: -0.305 group: XH-Cl tags: "BrH-Cl,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.28 hydrogenbromide ... disulfur dichloride 0.80 curve: 6.28 curve_name: hydrogenbromide ... disulfur dichloride curve_x: 0.80 shortname: 6.28_0.80_hydrogenbromide--S2Cl2 geometry: NCIA_HB300SPXx10:6.28_080 reference_value: 0.241 group: XH-Cl tags: "BrH-Cl,scaling0.80,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.28 hydrogenbromide ... disulfur dichloride 0.85 curve: 6.28 curve_name: hydrogenbromide ... disulfur dichloride curve_x: 0.85 shortname: 6.28_0.85_hydrogenbromide--S2Cl2 geometry: NCIA_HB300SPXx10:6.28_085 reference_value: -1.199 group: XH-Cl tags: "BrH-Cl,scaling0.85,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.28 hydrogenbromide ... disulfur dichloride 0.90 curve: 6.28 curve_name: hydrogenbromide ... disulfur dichloride curve_x: 0.90 shortname: 6.28_0.90_hydrogenbromide--S2Cl2 geometry: NCIA_HB300SPXx10:6.28_090 reference_value: -2.018 group: XH-Cl tags: "BrH-Cl,scaling0.90,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.28 hydrogenbromide ... disulfur dichloride 0.95 curve: 6.28 curve_name: hydrogenbromide ... disulfur dichloride curve_x: 0.95 shortname: 6.28_0.95_hydrogenbromide--S2Cl2 geometry: NCIA_HB300SPXx10:6.28_095 reference_value: -2.429 group: XH-Cl tags: "BrH-Cl,scaling0.95,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.28 hydrogenbromide ... disulfur dichloride 1.00 curve: 6.28 curve_name: hydrogenbromide ... disulfur dichloride curve_x: 1.00 shortname: 6.28_1.00_hydrogenbromide--S2Cl2 geometry: NCIA_HB300SPXx10:6.28_100 reference_value: -2.578 group: XH-Cl tags: "BrH-Cl,scaling1.00,equilibrium,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.28 hydrogenbromide ... disulfur dichloride 1.05 curve: 6.28 curve_name: hydrogenbromide ... disulfur dichloride curve_x: 1.05 shortname: 6.28_1.05_hydrogenbromide--S2Cl2 geometry: NCIA_HB300SPXx10:6.28_105 reference_value: -2.565 group: XH-Cl tags: "BrH-Cl,scaling1.05,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.28 hydrogenbromide ... disulfur dichloride 1.10 curve: 6.28 curve_name: hydrogenbromide ... disulfur dichloride curve_x: 1.10 shortname: 6.28_1.10_hydrogenbromide--S2Cl2 geometry: NCIA_HB300SPXx10:6.28_110 reference_value: -2.456 group: XH-Cl tags: "BrH-Cl,scaling1.10,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.28 hydrogenbromide ... disulfur dichloride 1.25 curve: 6.28 curve_name: hydrogenbromide ... disulfur dichloride curve_x: 1.25 shortname: 6.28_1.25_hydrogenbromide--S2Cl2 geometry: NCIA_HB300SPXx10:6.28_125 reference_value: -1.920 group: XH-Cl tags: "BrH-Cl,scaling1.25,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.28 hydrogenbromide ... disulfur dichloride 1.50 curve: 6.28 curve_name: hydrogenbromide ... disulfur dichloride curve_x: 1.50 shortname: 6.28_1.50_hydrogenbromide--S2Cl2 geometry: NCIA_HB300SPXx10:6.28_150 reference_value: -1.110 group: XH-Cl tags: "BrH-Cl,scaling1.50,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.28 hydrogenbromide ... disulfur dichloride 2.00 curve: 6.28 curve_name: hydrogenbromide ... disulfur dichloride curve_x: 2.00 shortname: 6.28_2.00_hydrogenbromide--S2Cl2 geometry: NCIA_HB300SPXx10:6.28_200 reference_value: -0.374 group: XH-Cl tags: "BrH-Cl,scaling2.00,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.29 hydrogeniodide ... chlorine 0.80 curve: 6.29 curve_name: hydrogeniodide ... chlorine curve_x: 0.80 shortname: 6.29_0.80_hydrogeniodide--Cl2 geometry: NCIA_HB300SPXx10:6.29_080 reference_value: 1.044 group: XH-Cl tags: "IH-Cl,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.29 hydrogeniodide ... chlorine 0.85 curve: 6.29 curve_name: hydrogeniodide ... chlorine curve_x: 0.85 shortname: 6.29_0.85_hydrogeniodide--Cl2 geometry: NCIA_HB300SPXx10:6.29_085 reference_value: -0.259 group: XH-Cl tags: "IH-Cl,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.29 hydrogeniodide ... chlorine 0.90 curve: 6.29 curve_name: hydrogeniodide ... chlorine curve_x: 0.90 shortname: 6.29_0.90_hydrogeniodide--Cl2 geometry: NCIA_HB300SPXx10:6.29_090 reference_value: -0.967 group: XH-Cl tags: "IH-Cl,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.29 hydrogeniodide ... chlorine 0.95 curve: 6.29 curve_name: hydrogeniodide ... chlorine curve_x: 0.95 shortname: 6.29_0.95_hydrogeniodide--Cl2 geometry: NCIA_HB300SPXx10:6.29_095 reference_value: -1.301 group: XH-Cl tags: "IH-Cl,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.29 hydrogeniodide ... chlorine 1.00 curve: 6.29 curve_name: hydrogeniodide ... chlorine curve_x: 1.00 shortname: 6.29_1.00_hydrogeniodide--Cl2 geometry: NCIA_HB300SPXx10:6.29_100 reference_value: -1.405 group: XH-Cl tags: "IH-Cl,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.29 hydrogeniodide ... chlorine 1.05 curve: 6.29 curve_name: hydrogeniodide ... chlorine curve_x: 1.05 shortname: 6.29_1.05_hydrogeniodide--Cl2 geometry: NCIA_HB300SPXx10:6.29_105 reference_value: -1.378 group: XH-Cl tags: "IH-Cl,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.29 hydrogeniodide ... chlorine 1.10 curve: 6.29 curve_name: hydrogeniodide ... chlorine curve_x: 1.10 shortname: 6.29_1.10_hydrogeniodide--Cl2 geometry: NCIA_HB300SPXx10:6.29_110 reference_value: -1.281 group: XH-Cl tags: "IH-Cl,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.29 hydrogeniodide ... chlorine 1.25 curve: 6.29 curve_name: hydrogeniodide ... chlorine curve_x: 1.25 shortname: 6.29_1.25_hydrogeniodide--Cl2 geometry: NCIA_HB300SPXx10:6.29_125 reference_value: -0.885 group: XH-Cl tags: "IH-Cl,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.29 hydrogeniodide ... chlorine 1.50 curve: 6.29 curve_name: hydrogeniodide ... chlorine curve_x: 1.50 shortname: 6.29_1.50_hydrogeniodide--Cl2 geometry: NCIA_HB300SPXx10:6.29_150 reference_value: -0.415 group: XH-Cl tags: "IH-Cl,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.29 hydrogeniodide ... chlorine 2.00 curve: 6.29 curve_name: hydrogeniodide ... chlorine curve_x: 2.00 shortname: 6.29_2.00_hydrogeniodide--Cl2 geometry: NCIA_HB300SPXx10:6.29_200 reference_value: -0.110 group: XH-Cl tags: "IH-Cl,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.30 hydrogeniodide ... methylchloride 0.80 curve: 6.30 curve_name: hydrogeniodide ... methylchloride curve_x: 0.80 shortname: 6.30_0.80_hydrogeniodide--methylchloride geometry: NCIA_HB300SPXx10:6.30_080 reference_value: 0.788 group: XH-Cl tags: "IH-Cl,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.30 hydrogeniodide ... methylchloride 0.85 curve: 6.30 curve_name: hydrogeniodide ... methylchloride curve_x: 0.85 shortname: 6.30_0.85_hydrogeniodide--methylchloride geometry: NCIA_HB300SPXx10:6.30_085 reference_value: -1.021 group: XH-Cl tags: "IH-Cl,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.30 hydrogeniodide ... methylchloride 0.90 curve: 6.30 curve_name: hydrogeniodide ... methylchloride curve_x: 0.90 shortname: 6.30_0.90_hydrogeniodide--methylchloride geometry: NCIA_HB300SPXx10:6.30_090 reference_value: -2.056 group: XH-Cl tags: "IH-Cl,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.30 hydrogeniodide ... methylchloride 0.95 curve: 6.30 curve_name: hydrogeniodide ... methylchloride curve_x: 0.95 shortname: 6.30_0.95_hydrogeniodide--methylchloride geometry: NCIA_HB300SPXx10:6.30_095 reference_value: -2.577 group: XH-Cl tags: "IH-Cl,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.30 hydrogeniodide ... methylchloride 1.00 curve: 6.30 curve_name: hydrogeniodide ... methylchloride curve_x: 1.00 shortname: 6.30_1.00_hydrogeniodide--methylchloride geometry: NCIA_HB300SPXx10:6.30_100 reference_value: -2.766 group: XH-Cl tags: "IH-Cl,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.30 hydrogeniodide ... methylchloride 1.05 curve: 6.30 curve_name: hydrogeniodide ... methylchloride curve_x: 1.05 shortname: 6.30_1.05_hydrogeniodide--methylchloride geometry: NCIA_HB300SPXx10:6.30_105 reference_value: -2.749 group: XH-Cl tags: "IH-Cl,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.30 hydrogeniodide ... methylchloride 1.10 curve: 6.30 curve_name: hydrogeniodide ... methylchloride curve_x: 1.10 shortname: 6.30_1.10_hydrogeniodide--methylchloride geometry: NCIA_HB300SPXx10:6.30_110 reference_value: -2.610 group: XH-Cl tags: "IH-Cl,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.30 hydrogeniodide ... methylchloride 1.25 curve: 6.30 curve_name: hydrogeniodide ... methylchloride curve_x: 1.25 shortname: 6.30_1.25_hydrogeniodide--methylchloride geometry: NCIA_HB300SPXx10:6.30_125 reference_value: -1.945 group: XH-Cl tags: "IH-Cl,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.30 hydrogeniodide ... methylchloride 1.50 curve: 6.30 curve_name: hydrogeniodide ... methylchloride curve_x: 1.50 shortname: 6.30_1.50_hydrogeniodide--methylchloride geometry: NCIA_HB300SPXx10:6.30_150 reference_value: -1.016 group: XH-Cl tags: "IH-Cl,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.30 hydrogeniodide ... methylchloride 2.00 curve: 6.30 curve_name: hydrogeniodide ... methylchloride curve_x: 2.00 shortname: 6.30_2.00_hydrogeniodide--methylchloride geometry: NCIA_HB300SPXx10:6.30_200 reference_value: -0.302 group: XH-Cl tags: "IH-Cl,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.31 hydrogeniodide ... phosphorus trichloride 0.80 curve: 6.31 curve_name: hydrogeniodide ... phosphorus trichloride curve_x: 0.80 shortname: 6.31_0.80_hydrogeniodide--PCl3 geometry: NCIA_HB300SPXx10:6.31_080 reference_value: 0.583 group: XH-Cl tags: "IH-Cl,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.31 hydrogeniodide ... phosphorus trichloride 0.85 curve: 6.31 curve_name: hydrogeniodide ... phosphorus trichloride curve_x: 0.85 shortname: 6.31_0.85_hydrogeniodide--PCl3 geometry: NCIA_HB300SPXx10:6.31_085 reference_value: -0.800 group: XH-Cl tags: "IH-Cl,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.31 hydrogeniodide ... phosphorus trichloride 0.90 curve: 6.31 curve_name: hydrogeniodide ... phosphorus trichloride curve_x: 0.90 shortname: 6.31_0.90_hydrogeniodide--PCl3 geometry: NCIA_HB300SPXx10:6.31_090 reference_value: -1.586 group: XH-Cl tags: "IH-Cl,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.31 hydrogeniodide ... phosphorus trichloride 0.95 curve: 6.31 curve_name: hydrogeniodide ... phosphorus trichloride curve_x: 0.95 shortname: 6.31_0.95_hydrogeniodide--PCl3 geometry: NCIA_HB300SPXx10:6.31_095 reference_value: -1.980 group: XH-Cl tags: "IH-Cl,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.31 hydrogeniodide ... phosphorus trichloride 1.00 curve: 6.31 curve_name: hydrogeniodide ... phosphorus trichloride curve_x: 1.00 shortname: 6.31_1.00_hydrogeniodide--PCl3 geometry: NCIA_HB300SPXx10:6.31_100 reference_value: -2.126 group: XH-Cl tags: "IH-Cl,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.31 hydrogeniodide ... phosphorus trichloride 1.05 curve: 6.31 curve_name: hydrogeniodide ... phosphorus trichloride curve_x: 1.05 shortname: 6.31_1.05_hydrogeniodide--PCl3 geometry: NCIA_HB300SPXx10:6.31_105 reference_value: -2.119 group: XH-Cl tags: "IH-Cl,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.31 hydrogeniodide ... phosphorus trichloride 1.10 curve: 6.31 curve_name: hydrogeniodide ... phosphorus trichloride curve_x: 1.10 shortname: 6.31_1.10_hydrogeniodide--PCl3 geometry: NCIA_HB300SPXx10:6.31_110 reference_value: -2.023 group: XH-Cl tags: "IH-Cl,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.31 hydrogeniodide ... phosphorus trichloride 1.25 curve: 6.31 curve_name: hydrogeniodide ... phosphorus trichloride curve_x: 1.25 shortname: 6.31_1.25_hydrogeniodide--PCl3 geometry: NCIA_HB300SPXx10:6.31_125 reference_value: -1.548 group: XH-Cl tags: "IH-Cl,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.31 hydrogeniodide ... phosphorus trichloride 1.50 curve: 6.31 curve_name: hydrogeniodide ... phosphorus trichloride curve_x: 1.50 shortname: 6.31_1.50_hydrogeniodide--PCl3 geometry: NCIA_HB300SPXx10:6.31_150 reference_value: -0.857 group: XH-Cl tags: "IH-Cl,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.31 hydrogeniodide ... phosphorus trichloride 2.00 curve: 6.31 curve_name: hydrogeniodide ... phosphorus trichloride curve_x: 2.00 shortname: 6.31_2.00_hydrogeniodide--PCl3 geometry: NCIA_HB300SPXx10:6.31_200 reference_value: -0.270 group: XH-Cl tags: "IH-Cl,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.32 hydrogeniodide ... disulfur dichloride 0.80 curve: 6.32 curve_name: hydrogeniodide ... disulfur dichloride curve_x: 0.80 shortname: 6.32_0.80_hydrogeniodide--S2Cl2 geometry: NCIA_HB300SPXx10:6.32_080 reference_value: 0.121 group: XH-Cl tags: "IH-Cl,scaling0.80,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.32 hydrogeniodide ... disulfur dichloride 0.85 curve: 6.32 curve_name: hydrogeniodide ... disulfur dichloride curve_x: 0.85 shortname: 6.32_0.85_hydrogeniodide--S2Cl2 geometry: NCIA_HB300SPXx10:6.32_085 reference_value: -1.179 group: XH-Cl tags: "IH-Cl,scaling0.85,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.32 hydrogeniodide ... disulfur dichloride 0.90 curve: 6.32 curve_name: hydrogeniodide ... disulfur dichloride curve_x: 0.90 shortname: 6.32_0.90_hydrogeniodide--S2Cl2 geometry: NCIA_HB300SPXx10:6.32_090 reference_value: -1.929 group: XH-Cl tags: "IH-Cl,scaling0.90,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.32 hydrogeniodide ... disulfur dichloride 0.95 curve: 6.32 curve_name: hydrogeniodide ... disulfur dichloride curve_x: 0.95 shortname: 6.32_0.95_hydrogeniodide--S2Cl2 geometry: NCIA_HB300SPXx10:6.32_095 reference_value: -2.309 group: XH-Cl tags: "IH-Cl,scaling0.95,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.32 hydrogeniodide ... disulfur dichloride 1.00 curve: 6.32 curve_name: hydrogeniodide ... disulfur dichloride curve_x: 1.00 shortname: 6.32_1.00_hydrogeniodide--S2Cl2 geometry: NCIA_HB300SPXx10:6.32_100 reference_value: -2.451 group: XH-Cl tags: "IH-Cl,scaling1.00,equilibrium,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.32 hydrogeniodide ... disulfur dichloride 1.05 curve: 6.32 curve_name: hydrogeniodide ... disulfur dichloride curve_x: 1.05 shortname: 6.32_1.05_hydrogeniodide--S2Cl2 geometry: NCIA_HB300SPXx10:6.32_105 reference_value: -2.442 group: XH-Cl tags: "IH-Cl,scaling1.05,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.32 hydrogeniodide ... disulfur dichloride 1.10 curve: 6.32 curve_name: hydrogeniodide ... disulfur dichloride curve_x: 1.10 shortname: 6.32_1.10_hydrogeniodide--S2Cl2 geometry: NCIA_HB300SPXx10:6.32_110 reference_value: -2.342 group: XH-Cl tags: "IH-Cl,scaling1.10,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.32 hydrogeniodide ... disulfur dichloride 1.25 curve: 6.32 curve_name: hydrogeniodide ... disulfur dichloride curve_x: 1.25 shortname: 6.32_1.25_hydrogeniodide--S2Cl2 geometry: NCIA_HB300SPXx10:6.32_125 reference_value: -1.837 group: XH-Cl tags: "IH-Cl,scaling1.25,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.32 hydrogeniodide ... disulfur dichloride 1.50 curve: 6.32 curve_name: hydrogeniodide ... disulfur dichloride curve_x: 1.50 shortname: 6.32_1.50_hydrogeniodide--S2Cl2 geometry: NCIA_HB300SPXx10:6.32_150 reference_value: -1.060 group: XH-Cl tags: "IH-Cl,scaling1.50,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.32 hydrogeniodide ... disulfur dichloride 2.00 curve: 6.32 curve_name: hydrogeniodide ... disulfur dichloride curve_x: 2.00 shortname: 6.32_2.00_hydrogeniodide--S2Cl2 geometry: NCIA_HB300SPXx10:6.32_200 reference_value: -0.347 group: XH-Cl tags: "IH-Cl,scaling2.00,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.01 N-methylacetamide ... methylbromide 0.80 curve: 7.01 curve_name: N-methylacetamide ... methylbromide curve_x: 0.80 shortname: 7.01_0.80_Nmethylacetamide--methylbromide geometry: NCIA_HB300SPXx10:7.01_080 reference_value: 0.754 group: XH-Br tags: "NH-Br,scaling0.80,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.01 N-methylacetamide ... methylbromide 0.85 curve: 7.01 curve_name: N-methylacetamide ... methylbromide curve_x: 0.85 shortname: 7.01_0.85_Nmethylacetamide--methylbromide geometry: NCIA_HB300SPXx10:7.01_085 reference_value: -1.969 group: XH-Br tags: "NH-Br,scaling0.85,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.01 N-methylacetamide ... methylbromide 0.90 curve: 7.01 curve_name: N-methylacetamide ... methylbromide curve_x: 0.90 shortname: 7.01_0.90_Nmethylacetamide--methylbromide geometry: NCIA_HB300SPXx10:7.01_090 reference_value: -3.418 group: XH-Br tags: "NH-Br,scaling0.90,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.01 N-methylacetamide ... methylbromide 0.95 curve: 7.01 curve_name: N-methylacetamide ... methylbromide curve_x: 0.95 shortname: 7.01_0.95_Nmethylacetamide--methylbromide geometry: NCIA_HB300SPXx10:7.01_095 reference_value: -4.065 group: XH-Br tags: "NH-Br,scaling0.95,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.01 N-methylacetamide ... methylbromide 1.00 curve: 7.01 curve_name: N-methylacetamide ... methylbromide curve_x: 1.00 shortname: 7.01_1.00_Nmethylacetamide--methylbromide geometry: NCIA_HB300SPXx10:7.01_100 reference_value: -4.224 group: XH-Br tags: "NH-Br,scaling1.00,equilibrium,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.01 N-methylacetamide ... methylbromide 1.05 curve: 7.01 curve_name: N-methylacetamide ... methylbromide curve_x: 1.05 shortname: 7.01_1.05_Nmethylacetamide--methylbromide geometry: NCIA_HB300SPXx10:7.01_105 reference_value: -4.100 group: XH-Br tags: "NH-Br,scaling1.05,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.01 N-methylacetamide ... methylbromide 1.10 curve: 7.01 curve_name: N-methylacetamide ... methylbromide curve_x: 1.10 shortname: 7.01_1.10_Nmethylacetamide--methylbromide geometry: NCIA_HB300SPXx10:7.01_110 reference_value: -3.825 group: XH-Br tags: "NH-Br,scaling1.10,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.01 N-methylacetamide ... methylbromide 1.25 curve: 7.01 curve_name: N-methylacetamide ... methylbromide curve_x: 1.25 shortname: 7.01_1.25_Nmethylacetamide--methylbromide geometry: NCIA_HB300SPXx10:7.01_125 reference_value: -2.760 group: XH-Br tags: "NH-Br,scaling1.25,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.01 N-methylacetamide ... methylbromide 1.50 curve: 7.01 curve_name: N-methylacetamide ... methylbromide curve_x: 1.50 shortname: 7.01_1.50_Nmethylacetamide--methylbromide geometry: NCIA_HB300SPXx10:7.01_150 reference_value: -1.429 group: XH-Br tags: "NH-Br,scaling1.50,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.01 N-methylacetamide ... methylbromide 2.00 curve: 7.01 curve_name: N-methylacetamide ... methylbromide curve_x: 2.00 shortname: 7.01_2.00_Nmethylacetamide--methylbromide geometry: NCIA_HB300SPXx10:7.01_200 reference_value: -0.442 group: XH-Br tags: "NH-Br,scaling2.00,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.02 acetic acid ... bromine 0.80 curve: 7.02 curve_name: acetic acid ... bromine curve_x: 0.80 shortname: 7.02_0.80_aceticacid--Br2 geometry: NCIA_HB300SPXx10:7.02_080 reference_value: -0.101 group: XH-Br tags: "OH-Br,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.02 acetic acid ... bromine 0.85 curve: 7.02 curve_name: acetic acid ... bromine curve_x: 0.85 shortname: 7.02_0.85_aceticacid--Br2 geometry: NCIA_HB300SPXx10:7.02_085 reference_value: -3.298 group: XH-Br tags: "OH-Br,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.02 acetic acid ... bromine 0.90 curve: 7.02 curve_name: acetic acid ... bromine curve_x: 0.90 shortname: 7.02_0.90_aceticacid--Br2 geometry: NCIA_HB300SPXx10:7.02_090 reference_value: -5.068 group: XH-Br tags: "OH-Br,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.02 acetic acid ... bromine 0.95 curve: 7.02 curve_name: acetic acid ... bromine curve_x: 0.95 shortname: 7.02_0.95_aceticacid--Br2 geometry: NCIA_HB300SPXx10:7.02_095 reference_value: -5.910 group: XH-Br tags: "OH-Br,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.02 acetic acid ... bromine 1.00 curve: 7.02 curve_name: acetic acid ... bromine curve_x: 1.00 shortname: 7.02_1.00_aceticacid--Br2 geometry: NCIA_HB300SPXx10:7.02_100 reference_value: -6.168 group: XH-Br tags: "OH-Br,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.02 acetic acid ... bromine 1.05 curve: 7.02 curve_name: acetic acid ... bromine curve_x: 1.05 shortname: 7.02_1.05_aceticacid--Br2 geometry: NCIA_HB300SPXx10:7.02_105 reference_value: -6.070 group: XH-Br tags: "OH-Br,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.02 acetic acid ... bromine 1.10 curve: 7.02 curve_name: acetic acid ... bromine curve_x: 1.10 shortname: 7.02_1.10_aceticacid--Br2 geometry: NCIA_HB300SPXx10:7.02_110 reference_value: -5.770 group: XH-Br tags: "OH-Br,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.02 acetic acid ... bromine 1.25 curve: 7.02 curve_name: acetic acid ... bromine curve_x: 1.25 shortname: 7.02_1.25_aceticacid--Br2 geometry: NCIA_HB300SPXx10:7.02_125 reference_value: -4.449 group: XH-Br tags: "OH-Br,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.02 acetic acid ... bromine 1.50 curve: 7.02 curve_name: acetic acid ... bromine curve_x: 1.50 shortname: 7.02_1.50_aceticacid--Br2 geometry: NCIA_HB300SPXx10:7.02_150 reference_value: -2.509 group: XH-Br tags: "OH-Br,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.02 acetic acid ... bromine 2.00 curve: 7.02 curve_name: acetic acid ... bromine curve_x: 2.00 shortname: 7.02_2.00_aceticacid--Br2 geometry: NCIA_HB300SPXx10:7.02_200 reference_value: -0.754 group: XH-Br tags: "OH-Br,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.03 acetic acid ... hydrogenbromide 0.80 curve: 7.03 curve_name: acetic acid ... hydrogenbromide curve_x: 0.80 shortname: 7.03_0.80_aceticacid--hydrogenbromide geometry: NCIA_HB300SPXx10:7.03_080 reference_value: 0.432 group: XH-Br tags: "OH-Br,scaling0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.03 acetic acid ... hydrogenbromide 0.85 curve: 7.03 curve_name: acetic acid ... hydrogenbromide curve_x: 0.85 shortname: 7.03_0.85_aceticacid--hydrogenbromide geometry: NCIA_HB300SPXx10:7.03_085 reference_value: -1.524 group: XH-Br tags: "OH-Br,scaling0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.03 acetic acid ... hydrogenbromide 0.90 curve: 7.03 curve_name: acetic acid ... hydrogenbromide curve_x: 0.90 shortname: 7.03_0.90_aceticacid--hydrogenbromide geometry: NCIA_HB300SPXx10:7.03_090 reference_value: -2.546 group: XH-Br tags: "OH-Br,scaling0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.03 acetic acid ... hydrogenbromide 0.95 curve: 7.03 curve_name: acetic acid ... hydrogenbromide curve_x: 0.95 shortname: 7.03_0.95_aceticacid--hydrogenbromide geometry: NCIA_HB300SPXx10:7.03_095 reference_value: -2.991 group: XH-Br tags: "OH-Br,scaling0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.03 acetic acid ... hydrogenbromide 1.00 curve: 7.03 curve_name: acetic acid ... hydrogenbromide curve_x: 1.00 shortname: 7.03_1.00_aceticacid--hydrogenbromide geometry: NCIA_HB300SPXx10:7.03_100 reference_value: -3.089 group: XH-Br tags: "OH-Br,scaling1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.03 acetic acid ... hydrogenbromide 1.05 curve: 7.03 curve_name: acetic acid ... hydrogenbromide curve_x: 1.05 shortname: 7.03_1.05_aceticacid--hydrogenbromide geometry: NCIA_HB300SPXx10:7.03_105 reference_value: -2.987 group: XH-Br tags: "OH-Br,scaling1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.03 acetic acid ... hydrogenbromide 1.10 curve: 7.03 curve_name: acetic acid ... hydrogenbromide curve_x: 1.10 shortname: 7.03_1.10_aceticacid--hydrogenbromide geometry: NCIA_HB300SPXx10:7.03_110 reference_value: -2.778 group: XH-Br tags: "OH-Br,scaling1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.03 acetic acid ... hydrogenbromide 1.25 curve: 7.03 curve_name: acetic acid ... hydrogenbromide curve_x: 1.25 shortname: 7.03_1.25_aceticacid--hydrogenbromide geometry: NCIA_HB300SPXx10:7.03_125 reference_value: -1.983 group: XH-Br tags: "OH-Br,scaling1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.03 acetic acid ... hydrogenbromide 1.50 curve: 7.03 curve_name: acetic acid ... hydrogenbromide curve_x: 1.50 shortname: 7.03_1.50_aceticacid--hydrogenbromide geometry: NCIA_HB300SPXx10:7.03_150 reference_value: -0.968 group: XH-Br tags: "OH-Br,scaling1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.03 acetic acid ... hydrogenbromide 2.00 curve: 7.03 curve_name: acetic acid ... hydrogenbromide curve_x: 2.00 shortname: 7.03_2.00_aceticacid--hydrogenbromide geometry: NCIA_HB300SPXx10:7.03_200 reference_value: -0.210 group: XH-Br tags: "OH-Br,scaling2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.04 acetic acid ... methylbromide 0.80 curve: 7.04 curve_name: acetic acid ... methylbromide curve_x: 0.80 shortname: 7.04_0.80_aceticacid--methylbromide geometry: NCIA_HB300SPXx10:7.04_080 reference_value: 0.917 group: XH-Br tags: "OH-Br,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.04 acetic acid ... methylbromide 0.85 curve: 7.04 curve_name: acetic acid ... methylbromide curve_x: 0.85 shortname: 7.04_0.85_aceticacid--methylbromide geometry: NCIA_HB300SPXx10:7.04_085 reference_value: -1.447 group: XH-Br tags: "OH-Br,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.04 acetic acid ... methylbromide 0.90 curve: 7.04 curve_name: acetic acid ... methylbromide curve_x: 0.90 shortname: 7.04_0.90_aceticacid--methylbromide geometry: NCIA_HB300SPXx10:7.04_090 reference_value: -2.702 group: XH-Br tags: "OH-Br,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.04 acetic acid ... methylbromide 0.95 curve: 7.04 curve_name: acetic acid ... methylbromide curve_x: 0.95 shortname: 7.04_0.95_aceticacid--methylbromide geometry: NCIA_HB300SPXx10:7.04_095 reference_value: -3.265 group: XH-Br tags: "OH-Br,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.04 acetic acid ... methylbromide 1.00 curve: 7.04 curve_name: acetic acid ... methylbromide curve_x: 1.00 shortname: 7.04_1.00_aceticacid--methylbromide geometry: NCIA_HB300SPXx10:7.04_100 reference_value: -3.408 group: XH-Br tags: "OH-Br,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.04 acetic acid ... methylbromide 1.05 curve: 7.04 curve_name: acetic acid ... methylbromide curve_x: 1.05 shortname: 7.04_1.05_aceticacid--methylbromide geometry: NCIA_HB300SPXx10:7.04_105 reference_value: -3.307 group: XH-Br tags: "OH-Br,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.04 acetic acid ... methylbromide 1.10 curve: 7.04 curve_name: acetic acid ... methylbromide curve_x: 1.10 shortname: 7.04_1.10_aceticacid--methylbromide geometry: NCIA_HB300SPXx10:7.04_110 reference_value: -3.073 group: XH-Br tags: "OH-Br,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.04 acetic acid ... methylbromide 1.25 curve: 7.04 curve_name: acetic acid ... methylbromide curve_x: 1.25 shortname: 7.04_1.25_aceticacid--methylbromide geometry: NCIA_HB300SPXx10:7.04_125 reference_value: -2.160 group: XH-Br tags: "OH-Br,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.04 acetic acid ... methylbromide 1.50 curve: 7.04 curve_name: acetic acid ... methylbromide curve_x: 1.50 shortname: 7.04_1.50_aceticacid--methylbromide geometry: NCIA_HB300SPXx10:7.04_150 reference_value: -1.006 group: XH-Br tags: "OH-Br,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.04 acetic acid ... methylbromide 2.00 curve: 7.04 curve_name: acetic acid ... methylbromide curve_x: 2.00 shortname: 7.04_2.00_aceticacid--methylbromide geometry: NCIA_HB300SPXx10:7.04_200 reference_value: -0.170 group: XH-Br tags: "OH-Br,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.05 methanol ... methylbromide 0.80 curve: 7.05 curve_name: methanol ... methylbromide curve_x: 0.80 shortname: 7.05_0.80_methanol--methylbromide geometry: NCIA_HB300SPXx10:7.05_080 reference_value: 0.837 group: XH-Br tags: "OH-Br,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.05 methanol ... methylbromide 0.85 curve: 7.05 curve_name: methanol ... methylbromide curve_x: 0.85 shortname: 7.05_0.85_methanol--methylbromide geometry: NCIA_HB300SPXx10:7.05_085 reference_value: -1.903 group: XH-Br tags: "OH-Br,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.05 methanol ... methylbromide 0.90 curve: 7.05 curve_name: methanol ... methylbromide curve_x: 0.90 shortname: 7.05_0.90_methanol--methylbromide geometry: NCIA_HB300SPXx10:7.05_090 reference_value: -3.343 group: XH-Br tags: "OH-Br,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.05 methanol ... methylbromide 0.95 curve: 7.05 curve_name: methanol ... methylbromide curve_x: 0.95 shortname: 7.05_0.95_methanol--methylbromide geometry: NCIA_HB300SPXx10:7.05_095 reference_value: -3.970 group: XH-Br tags: "OH-Br,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.05 methanol ... methylbromide 1.00 curve: 7.05 curve_name: methanol ... methylbromide curve_x: 1.00 shortname: 7.05_1.00_methanol--methylbromide geometry: NCIA_HB300SPXx10:7.05_100 reference_value: -4.105 group: XH-Br tags: "OH-Br,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.05 methanol ... methylbromide 1.05 curve: 7.05 curve_name: methanol ... methylbromide curve_x: 1.05 shortname: 7.05_1.05_methanol--methylbromide geometry: NCIA_HB300SPXx10:7.05_105 reference_value: -3.959 group: XH-Br tags: "OH-Br,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.05 methanol ... methylbromide 1.10 curve: 7.05 curve_name: methanol ... methylbromide curve_x: 1.10 shortname: 7.05_1.10_methanol--methylbromide geometry: NCIA_HB300SPXx10:7.05_110 reference_value: -3.667 group: XH-Br tags: "OH-Br,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.05 methanol ... methylbromide 1.25 curve: 7.05 curve_name: methanol ... methylbromide curve_x: 1.25 shortname: 7.05_1.25_methanol--methylbromide geometry: NCIA_HB300SPXx10:7.05_125 reference_value: -2.584 group: XH-Br tags: "OH-Br,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.05 methanol ... methylbromide 1.50 curve: 7.05 curve_name: methanol ... methylbromide curve_x: 1.50 shortname: 7.05_1.50_methanol--methylbromide geometry: NCIA_HB300SPXx10:7.05_150 reference_value: -1.289 group: XH-Br tags: "OH-Br,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.05 methanol ... methylbromide 2.00 curve: 7.05 curve_name: methanol ... methylbromide curve_x: 2.00 shortname: 7.05_2.00_methanol--methylbromide geometry: NCIA_HB300SPXx10:7.05_200 reference_value: -0.378 group: XH-Br tags: "OH-Br,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.06 water ... methylbromide 0.80 curve: 7.06 curve_name: water ... methylbromide curve_x: 0.80 shortname: 7.06_0.80_water--methylbromide geometry: NCIA_HB300SPXx10:7.06_080 reference_value: 1.008 group: XH-Br tags: "OH-Br,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.06 water ... methylbromide 0.85 curve: 7.06 curve_name: water ... methylbromide curve_x: 0.85 shortname: 7.06_0.85_water--methylbromide geometry: NCIA_HB300SPXx10:7.06_085 reference_value: -1.614 group: XH-Br tags: "OH-Br,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.06 water ... methylbromide 0.90 curve: 7.06 curve_name: water ... methylbromide curve_x: 0.90 shortname: 7.06_0.90_water--methylbromide geometry: NCIA_HB300SPXx10:7.06_090 reference_value: -2.988 group: XH-Br tags: "OH-Br,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.06 water ... methylbromide 0.95 curve: 7.06 curve_name: water ... methylbromide curve_x: 0.95 shortname: 7.06_0.95_water--methylbromide geometry: NCIA_HB300SPXx10:7.06_095 reference_value: -3.588 group: XH-Br tags: "OH-Br,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.06 water ... methylbromide 1.00 curve: 7.06 curve_name: water ... methylbromide curve_x: 1.00 shortname: 7.06_1.00_water--methylbromide geometry: NCIA_HB300SPXx10:7.06_100 reference_value: -3.726 group: XH-Br tags: "OH-Br,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.06 water ... methylbromide 1.05 curve: 7.06 curve_name: water ... methylbromide curve_x: 1.05 shortname: 7.06_1.05_water--methylbromide geometry: NCIA_HB300SPXx10:7.06_105 reference_value: -3.602 group: XH-Br tags: "OH-Br,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.06 water ... methylbromide 1.10 curve: 7.06 curve_name: water ... methylbromide curve_x: 1.10 shortname: 7.06_1.10_water--methylbromide geometry: NCIA_HB300SPXx10:7.06_110 reference_value: -3.343 group: XH-Br tags: "OH-Br,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.06 water ... methylbromide 1.25 curve: 7.06 curve_name: water ... methylbromide curve_x: 1.25 shortname: 7.06_1.25_water--methylbromide geometry: NCIA_HB300SPXx10:7.06_125 reference_value: -2.377 group: XH-Br tags: "OH-Br,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.06 water ... methylbromide 1.50 curve: 7.06 curve_name: water ... methylbromide curve_x: 1.50 shortname: 7.06_1.50_water--methylbromide geometry: NCIA_HB300SPXx10:7.06_150 reference_value: -1.225 group: XH-Br tags: "OH-Br,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.06 water ... methylbromide 2.00 curve: 7.06 curve_name: water ... methylbromide curve_x: 2.00 shortname: 7.06_2.00_water--methylbromide geometry: NCIA_HB300SPXx10:7.06_200 reference_value: -0.398 group: XH-Br tags: "OH-Br,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.07 difluorophosphine ... bromine 0.80 curve: 7.07 curve_name: difluorophosphine ... bromine curve_x: 0.80 shortname: 7.07_0.80_phosphineF2--Br2 geometry: NCIA_HB300SPXx10:7.07_080 reference_value: 1.010 group: XH-Br tags: "PH-Br,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.07 difluorophosphine ... bromine 0.85 curve: 7.07 curve_name: difluorophosphine ... bromine curve_x: 0.85 shortname: 7.07_0.85_phosphineF2--Br2 geometry: NCIA_HB300SPXx10:7.07_085 reference_value: -0.015 group: XH-Br tags: "PH-Br,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.07 difluorophosphine ... bromine 0.90 curve: 7.07 curve_name: difluorophosphine ... bromine curve_x: 0.90 shortname: 7.07_0.90_phosphineF2--Br2 geometry: NCIA_HB300SPXx10:7.07_090 reference_value: -0.556 group: XH-Br tags: "PH-Br,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.07 difluorophosphine ... bromine 0.95 curve: 7.07 curve_name: difluorophosphine ... bromine curve_x: 0.95 shortname: 7.07_0.95_phosphineF2--Br2 geometry: NCIA_HB300SPXx10:7.07_095 reference_value: -0.797 group: XH-Br tags: "PH-Br,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.07 difluorophosphine ... bromine 1.00 curve: 7.07 curve_name: difluorophosphine ... bromine curve_x: 1.00 shortname: 7.07_1.00_phosphineF2--Br2 geometry: NCIA_HB300SPXx10:7.07_100 reference_value: -0.864 group: XH-Br tags: "PH-Br,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.07 difluorophosphine ... bromine 1.05 curve: 7.07 curve_name: difluorophosphine ... bromine curve_x: 1.05 shortname: 7.07_1.05_phosphineF2--Br2 geometry: NCIA_HB300SPXx10:7.07_105 reference_value: -0.835 group: XH-Br tags: "PH-Br,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.07 difluorophosphine ... bromine 1.10 curve: 7.07 curve_name: difluorophosphine ... bromine curve_x: 1.10 shortname: 7.07_1.10_phosphineF2--Br2 geometry: NCIA_HB300SPXx10:7.07_110 reference_value: -0.761 group: XH-Br tags: "PH-Br,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.07 difluorophosphine ... bromine 1.25 curve: 7.07 curve_name: difluorophosphine ... bromine curve_x: 1.25 shortname: 7.07_1.25_phosphineF2--Br2 geometry: NCIA_HB300SPXx10:7.07_125 reference_value: -0.484 group: XH-Br tags: "PH-Br,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.07 difluorophosphine ... bromine 1.50 curve: 7.07 curve_name: difluorophosphine ... bromine curve_x: 1.50 shortname: 7.07_1.50_phosphineF2--Br2 geometry: NCIA_HB300SPXx10:7.07_150 reference_value: -0.199 group: XH-Br tags: "PH-Br,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.07 difluorophosphine ... bromine 2.00 curve: 7.07 curve_name: difluorophosphine ... bromine curve_x: 2.00 shortname: 7.07_2.00_phosphineF2--Br2 geometry: NCIA_HB300SPXx10:7.07_200 reference_value: -0.048 group: XH-Br tags: "PH-Br,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.08 sulfane ... methylbromide 0.80 curve: 7.08 curve_name: sulfane ... methylbromide curve_x: 0.80 shortname: 7.08_0.80_sulfane--methylbromide geometry: NCIA_HB300SPXx10:7.08_080 reference_value: 1.440 group: XH-Br tags: "SH-Br,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.08 sulfane ... methylbromide 0.85 curve: 7.08 curve_name: sulfane ... methylbromide curve_x: 0.85 shortname: 7.08_0.85_sulfane--methylbromide geometry: NCIA_HB300SPXx10:7.08_085 reference_value: -0.703 group: XH-Br tags: "SH-Br,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.08 sulfane ... methylbromide 0.90 curve: 7.08 curve_name: sulfane ... methylbromide curve_x: 0.90 shortname: 7.08_0.90_sulfane--methylbromide geometry: NCIA_HB300SPXx10:7.08_090 reference_value: -1.858 group: XH-Br tags: "SH-Br,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.08 sulfane ... methylbromide 0.95 curve: 7.08 curve_name: sulfane ... methylbromide curve_x: 0.95 shortname: 7.08_0.95_sulfane--methylbromide geometry: NCIA_HB300SPXx10:7.08_095 reference_value: -2.394 group: XH-Br tags: "SH-Br,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.08 sulfane ... methylbromide 1.00 curve: 7.08 curve_name: sulfane ... methylbromide curve_x: 1.00 shortname: 7.08_1.00_sulfane--methylbromide geometry: NCIA_HB300SPXx10:7.08_100 reference_value: -2.555 group: XH-Br tags: "SH-Br,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.08 sulfane ... methylbromide 1.05 curve: 7.08 curve_name: sulfane ... methylbromide curve_x: 1.05 shortname: 7.08_1.05_sulfane--methylbromide geometry: NCIA_HB300SPXx10:7.08_105 reference_value: -2.500 group: XH-Br tags: "SH-Br,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.08 sulfane ... methylbromide 1.10 curve: 7.08 curve_name: sulfane ... methylbromide curve_x: 1.10 shortname: 7.08_1.10_sulfane--methylbromide geometry: NCIA_HB300SPXx10:7.08_110 reference_value: -2.331 group: XH-Br tags: "SH-Br,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.08 sulfane ... methylbromide 1.25 curve: 7.08 curve_name: sulfane ... methylbromide curve_x: 1.25 shortname: 7.08_1.25_sulfane--methylbromide geometry: NCIA_HB300SPXx10:7.08_125 reference_value: -1.642 group: XH-Br tags: "SH-Br,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.08 sulfane ... methylbromide 1.50 curve: 7.08 curve_name: sulfane ... methylbromide curve_x: 1.50 shortname: 7.08_1.50_sulfane--methylbromide geometry: NCIA_HB300SPXx10:7.08_150 reference_value: -0.804 group: XH-Br tags: "SH-Br,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.08 sulfane ... methylbromide 2.00 curve: 7.08 curve_name: sulfane ... methylbromide curve_x: 2.00 shortname: 7.08_2.00_sulfane--methylbromide geometry: NCIA_HB300SPXx10:7.08_200 reference_value: -0.230 group: XH-Br tags: "SH-Br,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.09 hydrogenfluoride ... hydrogenbromide 0.80 curve: 7.09 curve_name: hydrogenfluoride ... hydrogenbromide curve_x: 0.80 shortname: 7.09_0.80_hydrogenfluoride--hydrogenbromide geometry: NCIA_HB300SPXx10:7.09_080 reference_value: 1.597 group: XH-Br tags: "FH-Br,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.09 hydrogenfluoride ... hydrogenbromide 0.85 curve: 7.09 curve_name: hydrogenfluoride ... hydrogenbromide curve_x: 0.85 shortname: 7.09_0.85_hydrogenfluoride--hydrogenbromide geometry: NCIA_HB300SPXx10:7.09_085 reference_value: -0.762 group: XH-Br tags: "FH-Br,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.09 hydrogenfluoride ... hydrogenbromide 0.90 curve: 7.09 curve_name: hydrogenfluoride ... hydrogenbromide curve_x: 0.90 shortname: 7.09_0.90_hydrogenfluoride--hydrogenbromide geometry: NCIA_HB300SPXx10:7.09_090 reference_value: -2.031 group: XH-Br tags: "FH-Br,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.09 hydrogenfluoride ... hydrogenbromide 0.95 curve: 7.09 curve_name: hydrogenfluoride ... hydrogenbromide curve_x: 0.95 shortname: 7.09_0.95_hydrogenfluoride--hydrogenbromide geometry: NCIA_HB300SPXx10:7.09_095 reference_value: -2.626 group: XH-Br tags: "FH-Br,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.09 hydrogenfluoride ... hydrogenbromide 1.00 curve: 7.09 curve_name: hydrogenfluoride ... hydrogenbromide curve_x: 1.00 shortname: 7.09_1.00_hydrogenfluoride--hydrogenbromide geometry: NCIA_HB300SPXx10:7.09_100 reference_value: -2.814 group: XH-Br tags: "FH-Br,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.09 hydrogenfluoride ... hydrogenbromide 1.05 curve: 7.09 curve_name: hydrogenfluoride ... hydrogenbromide curve_x: 1.05 shortname: 7.09_1.05_hydrogenfluoride--hydrogenbromide geometry: NCIA_HB300SPXx10:7.09_105 reference_value: -2.767 group: XH-Br tags: "FH-Br,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.09 hydrogenfluoride ... hydrogenbromide 1.10 curve: 7.09 curve_name: hydrogenfluoride ... hydrogenbromide curve_x: 1.10 shortname: 7.09_1.10_hydrogenfluoride--hydrogenbromide geometry: NCIA_HB300SPXx10:7.09_110 reference_value: -2.595 group: XH-Br tags: "FH-Br,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.09 hydrogenfluoride ... hydrogenbromide 1.25 curve: 7.09 curve_name: hydrogenfluoride ... hydrogenbromide curve_x: 1.25 shortname: 7.09_1.25_hydrogenfluoride--hydrogenbromide geometry: NCIA_HB300SPXx10:7.09_125 reference_value: -1.870 group: XH-Br tags: "FH-Br,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.09 hydrogenfluoride ... hydrogenbromide 1.50 curve: 7.09 curve_name: hydrogenfluoride ... hydrogenbromide curve_x: 1.50 shortname: 7.09_1.50_hydrogenfluoride--hydrogenbromide geometry: NCIA_HB300SPXx10:7.09_150 reference_value: -0.956 group: XH-Br tags: "FH-Br,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.09 hydrogenfluoride ... hydrogenbromide 2.00 curve: 7.09 curve_name: hydrogenfluoride ... hydrogenbromide curve_x: 2.00 shortname: 7.09_2.00_hydrogenfluoride--hydrogenbromide geometry: NCIA_HB300SPXx10:7.09_200 reference_value: -0.292 group: XH-Br tags: "FH-Br,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.10 hydrogenfluoride ... methylbromide 0.80 curve: 7.10 curve_name: hydrogenfluoride ... methylbromide curve_x: 0.80 shortname: 7.10_0.80_hydrogenfluoride--methylbromide geometry: NCIA_HB300SPXx10:7.10_080 reference_value: 0.988 group: XH-Br tags: "FH-Br,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.10 hydrogenfluoride ... methylbromide 0.85 curve: 7.10 curve_name: hydrogenfluoride ... methylbromide curve_x: 0.85 shortname: 7.10_0.85_hydrogenfluoride--methylbromide geometry: NCIA_HB300SPXx10:7.10_085 reference_value: -2.070 group: XH-Br tags: "FH-Br,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.10 hydrogenfluoride ... methylbromide 0.90 curve: 7.10 curve_name: hydrogenfluoride ... methylbromide curve_x: 0.90 shortname: 7.10_0.90_hydrogenfluoride--methylbromide geometry: NCIA_HB300SPXx10:7.10_090 reference_value: -3.722 group: XH-Br tags: "FH-Br,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.10 hydrogenfluoride ... methylbromide 0.95 curve: 7.10 curve_name: hydrogenfluoride ... methylbromide curve_x: 0.95 shortname: 7.10_0.95_hydrogenfluoride--methylbromide geometry: NCIA_HB300SPXx10:7.10_095 reference_value: -4.486 group: XH-Br tags: "FH-Br,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.10 hydrogenfluoride ... methylbromide 1.00 curve: 7.10 curve_name: hydrogenfluoride ... methylbromide curve_x: 1.00 shortname: 7.10_1.00_hydrogenfluoride--methylbromide geometry: NCIA_HB300SPXx10:7.10_100 reference_value: -4.705 group: XH-Br tags: "FH-Br,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.10 hydrogenfluoride ... methylbromide 1.05 curve: 7.10 curve_name: hydrogenfluoride ... methylbromide curve_x: 1.05 shortname: 7.10_1.05_hydrogenfluoride--methylbromide geometry: NCIA_HB300SPXx10:7.10_105 reference_value: -4.603 group: XH-Br tags: "FH-Br,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.10 hydrogenfluoride ... methylbromide 1.10 curve: 7.10 curve_name: hydrogenfluoride ... methylbromide curve_x: 1.10 shortname: 7.10_1.10_hydrogenfluoride--methylbromide geometry: NCIA_HB300SPXx10:7.10_110 reference_value: -4.323 group: XH-Br tags: "FH-Br,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.10 hydrogenfluoride ... methylbromide 1.25 curve: 7.10 curve_name: hydrogenfluoride ... methylbromide curve_x: 1.25 shortname: 7.10_1.25_hydrogenfluoride--methylbromide geometry: NCIA_HB300SPXx10:7.10_125 reference_value: -3.172 group: XH-Br tags: "FH-Br,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.10 hydrogenfluoride ... methylbromide 1.50 curve: 7.10 curve_name: hydrogenfluoride ... methylbromide curve_x: 1.50 shortname: 7.10_1.50_hydrogenfluoride--methylbromide geometry: NCIA_HB300SPXx10:7.10_150 reference_value: -1.673 group: XH-Br tags: "FH-Br,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.10 hydrogenfluoride ... methylbromide 2.00 curve: 7.10 curve_name: hydrogenfluoride ... methylbromide curve_x: 2.00 shortname: 7.10_2.00_hydrogenfluoride--methylbromide geometry: NCIA_HB300SPXx10:7.10_200 reference_value: -0.523 group: XH-Br tags: "FH-Br,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.11 hydrogenchloride ... hydrogenbromide 0.80 curve: 7.11 curve_name: hydrogenchloride ... hydrogenbromide curve_x: 0.80 shortname: 7.11_0.80_hydrogenchloride--hydrogenbromide geometry: NCIA_HB300SPXx10:7.11_080 reference_value: 1.481 group: XH-Br tags: "ClH-Br,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.11 hydrogenchloride ... hydrogenbromide 0.85 curve: 7.11 curve_name: hydrogenchloride ... hydrogenbromide curve_x: 0.85 shortname: 7.11_0.85_hydrogenchloride--hydrogenbromide geometry: NCIA_HB300SPXx10:7.11_085 reference_value: -0.327 group: XH-Br tags: "ClH-Br,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.11 hydrogenchloride ... hydrogenbromide 0.90 curve: 7.11 curve_name: hydrogenchloride ... hydrogenbromide curve_x: 0.90 shortname: 7.11_0.90_hydrogenchloride--hydrogenbromide geometry: NCIA_HB300SPXx10:7.11_090 reference_value: -1.318 group: XH-Br tags: "ClH-Br,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.11 hydrogenchloride ... hydrogenbromide 0.95 curve: 7.11 curve_name: hydrogenchloride ... hydrogenbromide curve_x: 0.95 shortname: 7.11_0.95_hydrogenchloride--hydrogenbromide geometry: NCIA_HB300SPXx10:7.11_095 reference_value: -1.796 group: XH-Br tags: "ClH-Br,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.11 hydrogenchloride ... hydrogenbromide 1.00 curve: 7.11 curve_name: hydrogenchloride ... hydrogenbromide curve_x: 1.00 shortname: 7.11_1.00_hydrogenchloride--hydrogenbromide geometry: NCIA_HB300SPXx10:7.11_100 reference_value: -1.961 group: XH-Br tags: "ClH-Br,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.11 hydrogenchloride ... hydrogenbromide 1.05 curve: 7.11 curve_name: hydrogenchloride ... hydrogenbromide curve_x: 1.05 shortname: 7.11_1.05_hydrogenchloride--hydrogenbromide geometry: NCIA_HB300SPXx10:7.11_105 reference_value: -1.943 group: XH-Br tags: "ClH-Br,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.11 hydrogenchloride ... hydrogenbromide 1.10 curve: 7.11 curve_name: hydrogenchloride ... hydrogenbromide curve_x: 1.10 shortname: 7.11_1.10_hydrogenchloride--hydrogenbromide geometry: NCIA_HB300SPXx10:7.11_110 reference_value: -1.827 group: XH-Br tags: "ClH-Br,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.11 hydrogenchloride ... hydrogenbromide 1.25 curve: 7.11 curve_name: hydrogenchloride ... hydrogenbromide curve_x: 1.25 shortname: 7.11_1.25_hydrogenchloride--hydrogenbromide geometry: NCIA_HB300SPXx10:7.11_125 reference_value: -1.310 group: XH-Br tags: "ClH-Br,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.11 hydrogenchloride ... hydrogenbromide 1.50 curve: 7.11 curve_name: hydrogenchloride ... hydrogenbromide curve_x: 1.50 shortname: 7.11_1.50_hydrogenchloride--hydrogenbromide geometry: NCIA_HB300SPXx10:7.11_150 reference_value: -0.653 group: XH-Br tags: "ClH-Br,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.11 hydrogenchloride ... hydrogenbromide 2.00 curve: 7.11 curve_name: hydrogenchloride ... hydrogenbromide curve_x: 2.00 shortname: 7.11_2.00_hydrogenchloride--hydrogenbromide geometry: NCIA_HB300SPXx10:7.11_200 reference_value: -0.189 group: XH-Br tags: "ClH-Br,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.12 hydrogenchloride ... methylbromide 0.80 curve: 7.12 curve_name: hydrogenchloride ... methylbromide curve_x: 0.80 shortname: 7.12_0.80_hydrogenchloride--methylbromide geometry: NCIA_HB300SPXx10:7.12_080 reference_value: 1.070 group: XH-Br tags: "ClH-Br,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.12 hydrogenchloride ... methylbromide 0.85 curve: 7.12 curve_name: hydrogenchloride ... methylbromide curve_x: 0.85 shortname: 7.12_0.85_hydrogenchloride--methylbromide geometry: NCIA_HB300SPXx10:7.12_085 reference_value: -1.391 group: XH-Br tags: "ClH-Br,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.12 hydrogenchloride ... methylbromide 0.90 curve: 7.12 curve_name: hydrogenchloride ... methylbromide curve_x: 0.90 shortname: 7.12_0.90_hydrogenchloride--methylbromide geometry: NCIA_HB300SPXx10:7.12_090 reference_value: -2.746 group: XH-Br tags: "ClH-Br,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.12 hydrogenchloride ... methylbromide 0.95 curve: 7.12 curve_name: hydrogenchloride ... methylbromide curve_x: 0.95 shortname: 7.12_0.95_hydrogenchloride--methylbromide geometry: NCIA_HB300SPXx10:7.12_095 reference_value: -3.389 group: XH-Br tags: "ClH-Br,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.12 hydrogenchloride ... methylbromide 1.00 curve: 7.12 curve_name: hydrogenchloride ... methylbromide curve_x: 1.00 shortname: 7.12_1.00_hydrogenchloride--methylbromide geometry: NCIA_HB300SPXx10:7.12_100 reference_value: -3.592 group: XH-Br tags: "ClH-Br,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.12 hydrogenchloride ... methylbromide 1.05 curve: 7.12 curve_name: hydrogenchloride ... methylbromide curve_x: 1.05 shortname: 7.12_1.05_hydrogenchloride--methylbromide geometry: NCIA_HB300SPXx10:7.12_105 reference_value: -3.530 group: XH-Br tags: "ClH-Br,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.12 hydrogenchloride ... methylbromide 1.10 curve: 7.12 curve_name: hydrogenchloride ... methylbromide curve_x: 1.10 shortname: 7.12_1.10_hydrogenchloride--methylbromide geometry: NCIA_HB300SPXx10:7.12_110 reference_value: -3.321 group: XH-Br tags: "ClH-Br,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.12 hydrogenchloride ... methylbromide 1.25 curve: 7.12 curve_name: hydrogenchloride ... methylbromide curve_x: 1.25 shortname: 7.12_1.25_hydrogenchloride--methylbromide geometry: NCIA_HB300SPXx10:7.12_125 reference_value: -2.424 group: XH-Br tags: "ClH-Br,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.12 hydrogenchloride ... methylbromide 1.50 curve: 7.12 curve_name: hydrogenchloride ... methylbromide curve_x: 1.50 shortname: 7.12_1.50_hydrogenchloride--methylbromide geometry: NCIA_HB300SPXx10:7.12_150 reference_value: -1.248 group: XH-Br tags: "ClH-Br,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.12 hydrogenchloride ... methylbromide 2.00 curve: 7.12 curve_name: hydrogenchloride ... methylbromide curve_x: 2.00 shortname: 7.12_2.00_hydrogenchloride--methylbromide geometry: NCIA_HB300SPXx10:7.12_200 reference_value: -0.368 group: XH-Br tags: "ClH-Br,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.13 hydrogenbromide ... hydrogenbromide 0.80 curve: 7.13 curve_name: hydrogenbromide ... hydrogenbromide curve_x: 0.80 shortname: 7.13_0.80_hydrogenbromide--hydrogenbromide geometry: NCIA_HB300SPXx10:7.13_080 reference_value: 1.309 group: XH-Br tags: "BrH-Br,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.13 hydrogenbromide ... hydrogenbromide 0.85 curve: 7.13 curve_name: hydrogenbromide ... hydrogenbromide curve_x: 0.85 shortname: 7.13_0.85_hydrogenbromide--hydrogenbromide geometry: NCIA_HB300SPXx10:7.13_085 reference_value: -0.320 group: XH-Br tags: "BrH-Br,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.13 hydrogenbromide ... hydrogenbromide 0.90 curve: 7.13 curve_name: hydrogenbromide ... hydrogenbromide curve_x: 0.90 shortname: 7.13_0.90_hydrogenbromide--hydrogenbromide geometry: NCIA_HB300SPXx10:7.13_090 reference_value: -1.219 group: XH-Br tags: "BrH-Br,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.13 hydrogenbromide ... hydrogenbromide 0.95 curve: 7.13 curve_name: hydrogenbromide ... hydrogenbromide curve_x: 0.95 shortname: 7.13_0.95_hydrogenbromide--hydrogenbromide geometry: NCIA_HB300SPXx10:7.13_095 reference_value: -1.656 group: XH-Br tags: "BrH-Br,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.13 hydrogenbromide ... hydrogenbromide 1.00 curve: 7.13 curve_name: hydrogenbromide ... hydrogenbromide curve_x: 1.00 shortname: 7.13_1.00_hydrogenbromide--hydrogenbromide geometry: NCIA_HB300SPXx10:7.13_100 reference_value: -1.808 group: XH-Br tags: "BrH-Br,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.13 hydrogenbromide ... hydrogenbromide 1.05 curve: 7.13 curve_name: hydrogenbromide ... hydrogenbromide curve_x: 1.05 shortname: 7.13_1.05_hydrogenbromide--hydrogenbromide geometry: NCIA_HB300SPXx10:7.13_105 reference_value: -1.794 group: XH-Br tags: "BrH-Br,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.13 hydrogenbromide ... hydrogenbromide 1.10 curve: 7.13 curve_name: hydrogenbromide ... hydrogenbromide curve_x: 1.10 shortname: 7.13_1.10_hydrogenbromide--hydrogenbromide geometry: NCIA_HB300SPXx10:7.13_110 reference_value: -1.687 group: XH-Br tags: "BrH-Br,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.13 hydrogenbromide ... hydrogenbromide 1.25 curve: 7.13 curve_name: hydrogenbromide ... hydrogenbromide curve_x: 1.25 shortname: 7.13_1.25_hydrogenbromide--hydrogenbromide geometry: NCIA_HB300SPXx10:7.13_125 reference_value: -1.209 group: XH-Br tags: "BrH-Br,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.13 hydrogenbromide ... hydrogenbromide 1.50 curve: 7.13 curve_name: hydrogenbromide ... hydrogenbromide curve_x: 1.50 shortname: 7.13_1.50_hydrogenbromide--hydrogenbromide geometry: NCIA_HB300SPXx10:7.13_150 reference_value: -0.597 group: XH-Br tags: "BrH-Br,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.13 hydrogenbromide ... hydrogenbromide 2.00 curve: 7.13 curve_name: hydrogenbromide ... hydrogenbromide curve_x: 2.00 shortname: 7.13_2.00_hydrogenbromide--hydrogenbromide geometry: NCIA_HB300SPXx10:7.13_200 reference_value: -0.167 group: XH-Br tags: "BrH-Br,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.14 hydrogenbromide ... methylbromide 0.80 curve: 7.14 curve_name: hydrogenbromide ... methylbromide curve_x: 0.80 shortname: 7.14_0.80_hydrogenbromide--methylbromide geometry: NCIA_HB300SPXx10:7.14_080 reference_value: 0.827 group: XH-Br tags: "BrH-Br,scaling0.80,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.14 hydrogenbromide ... methylbromide 0.85 curve: 7.14 curve_name: hydrogenbromide ... methylbromide curve_x: 0.85 shortname: 7.14_0.85_hydrogenbromide--methylbromide geometry: NCIA_HB300SPXx10:7.14_085 reference_value: -1.414 group: XH-Br tags: "BrH-Br,scaling0.85,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.14 hydrogenbromide ... methylbromide 0.90 curve: 7.14 curve_name: hydrogenbromide ... methylbromide curve_x: 0.90 shortname: 7.14_0.90_hydrogenbromide--methylbromide geometry: NCIA_HB300SPXx10:7.14_090 reference_value: -2.654 group: XH-Br tags: "BrH-Br,scaling0.90,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.14 hydrogenbromide ... methylbromide 0.95 curve: 7.14 curve_name: hydrogenbromide ... methylbromide curve_x: 0.95 shortname: 7.14_0.95_hydrogenbromide--methylbromide geometry: NCIA_HB300SPXx10:7.14_095 reference_value: -3.246 group: XH-Br tags: "BrH-Br,scaling0.95,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.14 hydrogenbromide ... methylbromide 1.00 curve: 7.14 curve_name: hydrogenbromide ... methylbromide curve_x: 1.00 shortname: 7.14_1.00_hydrogenbromide--methylbromide geometry: NCIA_HB300SPXx10:7.14_100 reference_value: -3.433 group: XH-Br tags: "BrH-Br,scaling1.00,equilibrium,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.14 hydrogenbromide ... methylbromide 1.05 curve: 7.14 curve_name: hydrogenbromide ... methylbromide curve_x: 1.05 shortname: 7.14_1.05_hydrogenbromide--methylbromide geometry: NCIA_HB300SPXx10:7.14_105 reference_value: -3.373 group: XH-Br tags: "BrH-Br,scaling1.05,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.14 hydrogenbromide ... methylbromide 1.10 curve: 7.14 curve_name: hydrogenbromide ... methylbromide curve_x: 1.10 shortname: 7.14_1.10_hydrogenbromide--methylbromide geometry: NCIA_HB300SPXx10:7.14_110 reference_value: -3.176 group: XH-Br tags: "BrH-Br,scaling1.10,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.14 hydrogenbromide ... methylbromide 1.25 curve: 7.14 curve_name: hydrogenbromide ... methylbromide curve_x: 1.25 shortname: 7.14_1.25_hydrogenbromide--methylbromide geometry: NCIA_HB300SPXx10:7.14_125 reference_value: -2.325 group: XH-Br tags: "BrH-Br,scaling1.25,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.14 hydrogenbromide ... methylbromide 1.50 curve: 7.14 curve_name: hydrogenbromide ... methylbromide curve_x: 1.50 shortname: 7.14_1.50_hydrogenbromide--methylbromide geometry: NCIA_HB300SPXx10:7.14_150 reference_value: -1.193 group: XH-Br tags: "BrH-Br,scaling1.50,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.14 hydrogenbromide ... methylbromide 2.00 curve: 7.14 curve_name: hydrogenbromide ... methylbromide curve_x: 2.00 shortname: 7.14_2.00_hydrogenbromide--methylbromide geometry: NCIA_HB300SPXx10:7.14_200 reference_value: -0.343 group: XH-Br tags: "BrH-Br,scaling2.00,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.15 hydrogeniodide ... bromine 0.80 curve: 7.15 curve_name: hydrogeniodide ... bromine curve_x: 0.80 shortname: 7.15_0.80_hydrogeniodide--Br2 geometry: NCIA_HB300SPXx10:7.15_080 reference_value: 1.171 group: XH-Br tags: "IH-Br,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.15 hydrogeniodide ... bromine 0.85 curve: 7.15 curve_name: hydrogeniodide ... bromine curve_x: 0.85 shortname: 7.15_0.85_hydrogeniodide--Br2 geometry: NCIA_HB300SPXx10:7.15_085 reference_value: -0.356 group: XH-Br tags: "IH-Br,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.15 hydrogeniodide ... bromine 0.90 curve: 7.15 curve_name: hydrogeniodide ... bromine curve_x: 0.90 shortname: 7.15_0.90_hydrogeniodide--Br2 geometry: NCIA_HB300SPXx10:7.15_090 reference_value: -1.190 group: XH-Br tags: "IH-Br,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.15 hydrogeniodide ... bromine 0.95 curve: 7.15 curve_name: hydrogeniodide ... bromine curve_x: 0.95 shortname: 7.15_0.95_hydrogeniodide--Br2 geometry: NCIA_HB300SPXx10:7.15_095 reference_value: -1.587 group: XH-Br tags: "IH-Br,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.15 hydrogeniodide ... bromine 1.00 curve: 7.15 curve_name: hydrogeniodide ... bromine curve_x: 1.00 shortname: 7.15_1.00_hydrogeniodide--Br2 geometry: NCIA_HB300SPXx10:7.15_100 reference_value: -1.715 group: XH-Br tags: "IH-Br,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.15 hydrogeniodide ... bromine 1.05 curve: 7.15 curve_name: hydrogeniodide ... bromine curve_x: 1.05 shortname: 7.15_1.05_hydrogeniodide--Br2 geometry: NCIA_HB300SPXx10:7.15_105 reference_value: -1.688 group: XH-Br tags: "IH-Br,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.15 hydrogeniodide ... bromine 1.10 curve: 7.15 curve_name: hydrogeniodide ... bromine curve_x: 1.10 shortname: 7.15_1.10_hydrogeniodide--Br2 geometry: NCIA_HB300SPXx10:7.15_110 reference_value: -1.578 group: XH-Br tags: "IH-Br,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.15 hydrogeniodide ... bromine 1.25 curve: 7.15 curve_name: hydrogeniodide ... bromine curve_x: 1.25 shortname: 7.15_1.25_hydrogeniodide--Br2 geometry: NCIA_HB300SPXx10:7.15_125 reference_value: -1.110 group: XH-Br tags: "IH-Br,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.15 hydrogeniodide ... bromine 1.50 curve: 7.15 curve_name: hydrogeniodide ... bromine curve_x: 1.50 shortname: 7.15_1.50_hydrogeniodide--Br2 geometry: NCIA_HB300SPXx10:7.15_150 reference_value: -0.535 group: XH-Br tags: "IH-Br,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.15 hydrogeniodide ... bromine 2.00 curve: 7.15 curve_name: hydrogeniodide ... bromine curve_x: 2.00 shortname: 7.15_2.00_hydrogeniodide--Br2 geometry: NCIA_HB300SPXx10:7.15_200 reference_value: -0.146 group: XH-Br tags: "IH-Br,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.16 hydrogeniodide ... hydrogenbromide 0.80 curve: 7.16 curve_name: hydrogeniodide ... hydrogenbromide curve_x: 0.80 shortname: 7.16_0.80_hydrogeniodide--hydrogenbromide geometry: NCIA_HB300SPXx10:7.16_080 reference_value: 1.342 group: XH-Br tags: "IH-Br,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.16 hydrogeniodide ... hydrogenbromide 0.85 curve: 7.16 curve_name: hydrogeniodide ... hydrogenbromide curve_x: 0.85 shortname: 7.16_0.85_hydrogeniodide--hydrogenbromide geometry: NCIA_HB300SPXx10:7.16_085 reference_value: -0.110 group: XH-Br tags: "IH-Br,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.16 hydrogeniodide ... hydrogenbromide 0.90 curve: 7.16 curve_name: hydrogeniodide ... hydrogenbromide curve_x: 0.90 shortname: 7.16_0.90_hydrogeniodide--hydrogenbromide geometry: NCIA_HB300SPXx10:7.16_090 reference_value: -0.920 group: XH-Br tags: "IH-Br,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.16 hydrogeniodide ... hydrogenbromide 0.95 curve: 7.16 curve_name: hydrogeniodide ... hydrogenbromide curve_x: 0.95 shortname: 7.16_0.95_hydrogeniodide--hydrogenbromide geometry: NCIA_HB300SPXx10:7.16_095 reference_value: -1.322 group: XH-Br tags: "IH-Br,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.16 hydrogeniodide ... hydrogenbromide 1.00 curve: 7.16 curve_name: hydrogeniodide ... hydrogenbromide curve_x: 1.00 shortname: 7.16_1.00_hydrogeniodide--hydrogenbromide geometry: NCIA_HB300SPXx10:7.16_100 reference_value: -1.471 group: XH-Br tags: "IH-Br,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.16 hydrogeniodide ... hydrogenbromide 1.05 curve: 7.16 curve_name: hydrogeniodide ... hydrogenbromide curve_x: 1.05 shortname: 7.16_1.05_hydrogeniodide--hydrogenbromide geometry: NCIA_HB300SPXx10:7.16_105 reference_value: -1.471 group: XH-Br tags: "IH-Br,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.16 hydrogeniodide ... hydrogenbromide 1.10 curve: 7.16 curve_name: hydrogeniodide ... hydrogenbromide curve_x: 1.10 shortname: 7.16_1.10_hydrogeniodide--hydrogenbromide geometry: NCIA_HB300SPXx10:7.16_110 reference_value: -1.389 group: XH-Br tags: "IH-Br,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.16 hydrogeniodide ... hydrogenbromide 1.25 curve: 7.16 curve_name: hydrogeniodide ... hydrogenbromide curve_x: 1.25 shortname: 7.16_1.25_hydrogeniodide--hydrogenbromide geometry: NCIA_HB300SPXx10:7.16_125 reference_value: -0.993 group: XH-Br tags: "IH-Br,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.16 hydrogeniodide ... hydrogenbromide 1.50 curve: 7.16 curve_name: hydrogeniodide ... hydrogenbromide curve_x: 1.50 shortname: 7.16_1.50_hydrogeniodide--hydrogenbromide geometry: NCIA_HB300SPXx10:7.16_150 reference_value: -0.481 group: XH-Br tags: "IH-Br,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.16 hydrogeniodide ... hydrogenbromide 2.00 curve: 7.16 curve_name: hydrogeniodide ... hydrogenbromide curve_x: 2.00 shortname: 7.16_2.00_hydrogeniodide--hydrogenbromide geometry: NCIA_HB300SPXx10:7.16_200 reference_value: -0.130 group: XH-Br tags: "IH-Br,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.33 ethyne ... methylbromide 0.80 curve: 7.33 curve_name: ethyne ... methylbromide curve_x: 0.80 shortname: 7.33_0.80_ethyne--methylbromide geometry: NCIA_HB300SPXx10:7.33_080 reference_value: 1.671 group: XH-Br tags: "CH-Br,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.33 ethyne ... methylbromide 0.85 curve: 7.33 curve_name: ethyne ... methylbromide curve_x: 0.85 shortname: 7.33_0.85_ethyne--methylbromide geometry: NCIA_HB300SPXx10:7.33_085 reference_value: -0.561 group: XH-Br tags: "CH-Br,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.33 ethyne ... methylbromide 0.90 curve: 7.33 curve_name: ethyne ... methylbromide curve_x: 0.90 shortname: 7.33_0.90_ethyne--methylbromide geometry: NCIA_HB300SPXx10:7.33_090 reference_value: -1.715 group: XH-Br tags: "CH-Br,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.33 ethyne ... methylbromide 0.95 curve: 7.33 curve_name: ethyne ... methylbromide curve_x: 0.95 shortname: 7.33_0.95_ethyne--methylbromide geometry: NCIA_HB300SPXx10:7.33_095 reference_value: -2.218 group: XH-Br tags: "CH-Br,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.33 ethyne ... methylbromide 1.00 curve: 7.33 curve_name: ethyne ... methylbromide curve_x: 1.00 shortname: 7.33_1.00_ethyne--methylbromide geometry: NCIA_HB300SPXx10:7.33_100 reference_value: -2.345 group: XH-Br tags: "CH-Br,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.33 ethyne ... methylbromide 1.05 curve: 7.33 curve_name: ethyne ... methylbromide curve_x: 1.05 shortname: 7.33_1.05_ethyne--methylbromide geometry: NCIA_HB300SPXx10:7.33_105 reference_value: -2.267 group: XH-Br tags: "CH-Br,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.33 ethyne ... methylbromide 1.10 curve: 7.33 curve_name: ethyne ... methylbromide curve_x: 1.10 shortname: 7.33_1.10_ethyne--methylbromide geometry: NCIA_HB300SPXx10:7.33_110 reference_value: -2.085 group: XH-Br tags: "CH-Br,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.33 ethyne ... methylbromide 1.25 curve: 7.33 curve_name: ethyne ... methylbromide curve_x: 1.25 shortname: 7.33_1.25_ethyne--methylbromide geometry: NCIA_HB300SPXx10:7.33_125 reference_value: -1.424 group: XH-Br tags: "CH-Br,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.33 ethyne ... methylbromide 1.50 curve: 7.33 curve_name: ethyne ... methylbromide curve_x: 1.50 shortname: 7.33_1.50_ethyne--methylbromide geometry: NCIA_HB300SPXx10:7.33_150 reference_value: -0.679 group: XH-Br tags: "CH-Br,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.33 ethyne ... methylbromide 2.00 curve: 7.33 curve_name: ethyne ... methylbromide curve_x: 2.00 shortname: 7.33_2.00_ethyne--methylbromide geometry: NCIA_HB300SPXx10:7.33_200 reference_value: -0.193 group: XH-Br tags: "CH-Br,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 8.01 ethyne ... iodine 0.80 curve: 8.01 curve_name: ethyne ... iodine curve_x: 0.80 shortname: 8.01_0.80_ethyne--I2 geometry: NCIA_HB300SPXx10:8.01_080 reference_value: 1.838 group: XH-I tags: "CH-I,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.01 ethyne ... iodine 0.85 curve: 8.01 curve_name: ethyne ... iodine curve_x: 0.85 shortname: 8.01_0.85_ethyne--I2 geometry: NCIA_HB300SPXx10:8.01_085 reference_value: 0.212 group: XH-I tags: "CH-I,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.01 ethyne ... iodine 0.90 curve: 8.01 curve_name: ethyne ... iodine curve_x: 0.90 shortname: 8.01_0.90_ethyne--I2 geometry: NCIA_HB300SPXx10:8.01_090 reference_value: -0.644 group: XH-I tags: "CH-I,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.01 ethyne ... iodine 0.95 curve: 8.01 curve_name: ethyne ... iodine curve_x: 0.95 shortname: 8.01_0.95_ethyne--I2 geometry: NCIA_HB300SPXx10:8.01_095 reference_value: -1.042 group: XH-I tags: "CH-I,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.01 ethyne ... iodine 1.00 curve: 8.01 curve_name: ethyne ... iodine curve_x: 1.00 shortname: 8.01_1.00_ethyne--I2 geometry: NCIA_HB300SPXx10:8.01_100 reference_value: -1.177 group: XH-I tags: "CH-I,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.01 ethyne ... iodine 1.05 curve: 8.01 curve_name: ethyne ... iodine curve_x: 1.05 shortname: 8.01_1.05_ethyne--I2 geometry: NCIA_HB300SPXx10:8.01_105 reference_value: -1.168 group: XH-I tags: "CH-I,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.01 ethyne ... iodine 1.10 curve: 8.01 curve_name: ethyne ... iodine curve_x: 1.10 shortname: 8.01_1.10_ethyne--I2 geometry: NCIA_HB300SPXx10:8.01_110 reference_value: -1.088 group: XH-I tags: "CH-I,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.01 ethyne ... iodine 1.25 curve: 8.01 curve_name: ethyne ... iodine curve_x: 1.25 shortname: 8.01_1.25_ethyne--I2 geometry: NCIA_HB300SPXx10:8.01_125 reference_value: -0.746 group: XH-I tags: "CH-I,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.01 ethyne ... iodine 1.50 curve: 8.01 curve_name: ethyne ... iodine curve_x: 1.50 shortname: 8.01_1.50_ethyne--I2 geometry: NCIA_HB300SPXx10:8.01_150 reference_value: -0.351 group: XH-I tags: "CH-I,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.01 ethyne ... iodine 2.00 curve: 8.01 curve_name: ethyne ... iodine curve_x: 2.00 shortname: 8.01_2.00_ethyne--I2 geometry: NCIA_HB300SPXx10:8.01_200 reference_value: -0.098 group: XH-I tags: "CH-I,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.02 acetic acid ... iodine 0.80 curve: 8.02 curve_name: acetic acid ... iodine curve_x: 0.80 shortname: 8.02_0.80_aceticacid--I2 geometry: NCIA_HB300SPXx10:8.02_080 reference_value: 0.575 group: XH-I tags: "OH-I,scaling0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.02 acetic acid ... iodine 0.85 curve: 8.02 curve_name: acetic acid ... iodine curve_x: 0.85 shortname: 8.02_0.85_aceticacid--I2 geometry: NCIA_HB300SPXx10:8.02_085 reference_value: -3.156 group: XH-I tags: "OH-I,scaling0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.02 acetic acid ... iodine 0.90 curve: 8.02 curve_name: acetic acid ... iodine curve_x: 0.90 shortname: 8.02_0.90_aceticacid--I2 geometry: NCIA_HB300SPXx10:8.02_090 reference_value: -5.230 group: XH-I tags: "OH-I,scaling0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.02 acetic acid ... iodine 0.95 curve: 8.02 curve_name: acetic acid ... iodine curve_x: 0.95 shortname: 8.02_0.95_aceticacid--I2 geometry: NCIA_HB300SPXx10:8.02_095 reference_value: -6.231 group: XH-I tags: "OH-I,scaling0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.02 acetic acid ... iodine 1.00 curve: 8.02 curve_name: acetic acid ... iodine curve_x: 1.00 shortname: 8.02_1.00_aceticacid--I2 geometry: NCIA_HB300SPXx10:8.02_100 reference_value: -6.554 group: XH-I tags: "OH-I,scaling1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.02 acetic acid ... iodine 1.05 curve: 8.02 curve_name: acetic acid ... iodine curve_x: 1.05 shortname: 8.02_1.05_aceticacid--I2 geometry: NCIA_HB300SPXx10:8.02_105 reference_value: -6.468 group: XH-I tags: "OH-I,scaling1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.02 acetic acid ... iodine 1.10 curve: 8.02 curve_name: acetic acid ... iodine curve_x: 1.10 shortname: 8.02_1.10_aceticacid--I2 geometry: NCIA_HB300SPXx10:8.02_110 reference_value: -6.146 group: XH-I tags: "OH-I,scaling1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.02 acetic acid ... iodine 1.25 curve: 8.02 curve_name: acetic acid ... iodine curve_x: 1.25 shortname: 8.02_1.25_aceticacid--I2 geometry: NCIA_HB300SPXx10:8.02_125 reference_value: -4.696 group: XH-I tags: "OH-I,scaling1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.02 acetic acid ... iodine 1.50 curve: 8.02 curve_name: acetic acid ... iodine curve_x: 1.50 shortname: 8.02_1.50_aceticacid--I2 geometry: NCIA_HB300SPXx10:8.02_150 reference_value: -2.581 group: XH-I tags: "OH-I,scaling1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.02 acetic acid ... iodine 2.00 curve: 8.02 curve_name: acetic acid ... iodine curve_x: 2.00 shortname: 8.02_2.00_aceticacid--I2 geometry: NCIA_HB300SPXx10:8.02_200 reference_value: -0.753 group: XH-I tags: "OH-I,scaling2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.03 acetic acid ... methyliodide 0.80 curve: 8.03 curve_name: acetic acid ... methyliodide curve_x: 0.80 shortname: 8.03_0.80_aceticacid--methyliodide geometry: NCIA_HB300SPXx10:8.03_080 reference_value: 1.358 group: XH-I tags: "OH-I,scaling0.80,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.03 acetic acid ... methyliodide 0.85 curve: 8.03 curve_name: acetic acid ... methyliodide curve_x: 0.85 shortname: 8.03_0.85_aceticacid--methyliodide geometry: NCIA_HB300SPXx10:8.03_085 reference_value: -1.482 group: XH-I tags: "OH-I,scaling0.85,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.03 acetic acid ... methyliodide 0.90 curve: 8.03 curve_name: acetic acid ... methyliodide curve_x: 0.90 shortname: 8.03_0.90_aceticacid--methyliodide geometry: NCIA_HB300SPXx10:8.03_090 reference_value: -3.011 group: XH-I tags: "OH-I,scaling0.90,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.03 acetic acid ... methyliodide 0.95 curve: 8.03 curve_name: acetic acid ... methyliodide curve_x: 0.95 shortname: 8.03_0.95_aceticacid--methyliodide geometry: NCIA_HB300SPXx10:8.03_095 reference_value: -3.719 group: XH-I tags: "OH-I,scaling0.95,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.03 acetic acid ... methyliodide 1.00 curve: 8.03 curve_name: acetic acid ... methyliodide curve_x: 1.00 shortname: 8.03_1.00_aceticacid--methyliodide geometry: NCIA_HB300SPXx10:8.03_100 reference_value: -3.925 group: XH-I tags: "OH-I,scaling1.00,equilibrium,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.03 acetic acid ... methyliodide 1.05 curve: 8.03 curve_name: acetic acid ... methyliodide curve_x: 1.05 shortname: 8.03_1.05_aceticacid--methyliodide geometry: NCIA_HB300SPXx10:8.03_105 reference_value: -3.838 group: XH-I tags: "OH-I,scaling1.05,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.03 acetic acid ... methyliodide 1.10 curve: 8.03 curve_name: acetic acid ... methyliodide curve_x: 1.10 shortname: 8.03_1.10_aceticacid--methyliodide geometry: NCIA_HB300SPXx10:8.03_110 reference_value: -3.590 group: XH-I tags: "OH-I,scaling1.10,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.03 acetic acid ... methyliodide 1.25 curve: 8.03 curve_name: acetic acid ... methyliodide curve_x: 1.25 shortname: 8.03_1.25_aceticacid--methyliodide geometry: NCIA_HB300SPXx10:8.03_125 reference_value: -2.559 group: XH-I tags: "OH-I,scaling1.25,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.03 acetic acid ... methyliodide 1.50 curve: 8.03 curve_name: acetic acid ... methyliodide curve_x: 1.50 shortname: 8.03_1.50_aceticacid--methyliodide geometry: NCIA_HB300SPXx10:8.03_150 reference_value: -1.201 group: XH-I tags: "OH-I,scaling1.50,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.03 acetic acid ... methyliodide 2.00 curve: 8.03 curve_name: acetic acid ... methyliodide curve_x: 2.00 shortname: 8.03_2.00_aceticacid--methyliodide geometry: NCIA_HB300SPXx10:8.03_200 reference_value: -0.202 group: XH-I tags: "OH-I,scaling2.00,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.04 chloric acid ... hydrogeniodide 0.80 curve: 8.04 curve_name: chloric acid ... hydrogeniodide curve_x: 0.80 shortname: 8.04_0.80_chloricacid--hydrogeniodide geometry: NCIA_HB300SPXx10:8.04_080 reference_value: 1.007 group: XH-I tags: "OH-I,scaling0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.04 chloric acid ... hydrogeniodide 0.85 curve: 8.04 curve_name: chloric acid ... hydrogeniodide curve_x: 0.85 shortname: 8.04_0.85_chloricacid--hydrogeniodide geometry: NCIA_HB300SPXx10:8.04_085 reference_value: -1.718 group: XH-I tags: "OH-I,scaling0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.04 chloric acid ... hydrogeniodide 0.90 curve: 8.04 curve_name: chloric acid ... hydrogeniodide curve_x: 0.90 shortname: 8.04_0.90_chloricacid--hydrogeniodide geometry: NCIA_HB300SPXx10:8.04_090 reference_value: -3.175 group: XH-I tags: "OH-I,scaling0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.04 chloric acid ... hydrogeniodide 0.95 curve: 8.04 curve_name: chloric acid ... hydrogeniodide curve_x: 0.95 shortname: 8.04_0.95_chloricacid--hydrogeniodide geometry: NCIA_HB300SPXx10:8.04_095 reference_value: -3.834 group: XH-I tags: "OH-I,scaling0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.04 chloric acid ... hydrogeniodide 1.00 curve: 8.04 curve_name: chloric acid ... hydrogeniodide curve_x: 1.00 shortname: 8.04_1.00_chloricacid--hydrogeniodide geometry: NCIA_HB300SPXx10:8.04_100 reference_value: -4.006 group: XH-I tags: "OH-I,scaling1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.04 chloric acid ... hydrogeniodide 1.05 curve: 8.04 curve_name: chloric acid ... hydrogeniodide curve_x: 1.05 shortname: 8.04_1.05_chloricacid--hydrogeniodide geometry: NCIA_HB300SPXx10:8.04_105 reference_value: -3.893 group: XH-I tags: "OH-I,scaling1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.04 chloric acid ... hydrogeniodide 1.10 curve: 8.04 curve_name: chloric acid ... hydrogeniodide curve_x: 1.10 shortname: 8.04_1.10_chloricacid--hydrogeniodide geometry: NCIA_HB300SPXx10:8.04_110 reference_value: -3.628 group: XH-I tags: "OH-I,scaling1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.04 chloric acid ... hydrogeniodide 1.25 curve: 8.04 curve_name: chloric acid ... hydrogeniodide curve_x: 1.25 shortname: 8.04_1.25_chloricacid--hydrogeniodide geometry: NCIA_HB300SPXx10:8.04_125 reference_value: -2.588 group: XH-I tags: "OH-I,scaling1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.04 chloric acid ... hydrogeniodide 1.50 curve: 8.04 curve_name: chloric acid ... hydrogeniodide curve_x: 1.50 shortname: 8.04_1.50_chloricacid--hydrogeniodide geometry: NCIA_HB300SPXx10:8.04_150 reference_value: -1.292 group: XH-I tags: "OH-I,scaling1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.04 chloric acid ... hydrogeniodide 2.00 curve: 8.04 curve_name: chloric acid ... hydrogeniodide curve_x: 2.00 shortname: 8.04_2.00_chloricacid--hydrogeniodide geometry: NCIA_HB300SPXx10:8.04_200 reference_value: -0.360 group: XH-I tags: "OH-I,scaling2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.05 methanol ... iodine 0.80 curve: 8.05 curve_name: methanol ... iodine curve_x: 0.80 shortname: 8.05_0.80_methanol--I2 geometry: NCIA_HB300SPXx10:8.05_080 reference_value: 1.737 group: XH-I tags: "OH-I,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.05 methanol ... iodine 0.85 curve: 8.05 curve_name: methanol ... iodine curve_x: 0.85 shortname: 8.05_0.85_methanol--I2 geometry: NCIA_HB300SPXx10:8.05_085 reference_value: -0.416 group: XH-I tags: "OH-I,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.05 methanol ... iodine 0.90 curve: 8.05 curve_name: methanol ... iodine curve_x: 0.90 shortname: 8.05_0.90_methanol--I2 geometry: NCIA_HB300SPXx10:8.05_090 reference_value: -1.567 group: XH-I tags: "OH-I,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.05 methanol ... iodine 0.95 curve: 8.05 curve_name: methanol ... iodine curve_x: 0.95 shortname: 8.05_0.95_methanol--I2 geometry: NCIA_HB300SPXx10:8.05_095 reference_value: -2.101 group: XH-I tags: "OH-I,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.05 methanol ... iodine 1.00 curve: 8.05 curve_name: methanol ... iodine curve_x: 1.00 shortname: 8.05_1.00_methanol--I2 geometry: NCIA_HB300SPXx10:8.05_100 reference_value: -2.265 group: XH-I tags: "OH-I,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.05 methanol ... iodine 1.05 curve: 8.05 curve_name: methanol ... iodine curve_x: 1.05 shortname: 8.05_1.05_methanol--I2 geometry: NCIA_HB300SPXx10:8.05_105 reference_value: -2.222 group: XH-I tags: "OH-I,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.05 methanol ... iodine 1.10 curve: 8.05 curve_name: methanol ... iodine curve_x: 1.10 shortname: 8.05_1.10_methanol--I2 geometry: NCIA_HB300SPXx10:8.05_110 reference_value: -2.069 group: XH-I tags: "OH-I,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.05 methanol ... iodine 1.25 curve: 8.05 curve_name: methanol ... iodine curve_x: 1.25 shortname: 8.05_1.25_methanol--I2 geometry: NCIA_HB300SPXx10:8.05_125 reference_value: -1.447 group: XH-I tags: "OH-I,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.05 methanol ... iodine 1.50 curve: 8.05 curve_name: methanol ... iodine curve_x: 1.50 shortname: 8.05_1.50_methanol--I2 geometry: NCIA_HB300SPXx10:8.05_150 reference_value: -0.701 group: XH-I tags: "OH-I,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.05 methanol ... iodine 2.00 curve: 8.05 curve_name: methanol ... iodine curve_x: 2.00 shortname: 8.05_2.00_methanol--I2 geometry: NCIA_HB300SPXx10:8.05_200 reference_value: -0.201 group: XH-I tags: "OH-I,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.06 phosphoric acid ... hydrogeniodide 0.80 curve: 8.06 curve_name: phosphoric acid ... hydrogeniodide curve_x: 0.80 shortname: 8.06_0.80_phosphoricacid--hydrogeniodide geometry: NCIA_HB300SPXx10:8.06_080 reference_value: 1.907 group: XH-I tags: "OH-I,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.06 phosphoric acid ... hydrogeniodide 0.85 curve: 8.06 curve_name: phosphoric acid ... hydrogeniodide curve_x: 0.85 shortname: 8.06_0.85_phosphoricacid--hydrogeniodide geometry: NCIA_HB300SPXx10:8.06_085 reference_value: -1.221 group: XH-I tags: "OH-I,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.06 phosphoric acid ... hydrogeniodide 0.90 curve: 8.06 curve_name: phosphoric acid ... hydrogeniodide curve_x: 0.90 shortname: 8.06_0.90_phosphoricacid--hydrogeniodide geometry: NCIA_HB300SPXx10:8.06_090 reference_value: -2.929 group: XH-I tags: "OH-I,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.06 phosphoric acid ... hydrogeniodide 0.95 curve: 8.06 curve_name: phosphoric acid ... hydrogeniodide curve_x: 0.95 shortname: 8.06_0.95_phosphoricacid--hydrogeniodide geometry: NCIA_HB300SPXx10:8.06_095 reference_value: -3.739 group: XH-I tags: "OH-I,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.06 phosphoric acid ... hydrogeniodide 1.00 curve: 8.06 curve_name: phosphoric acid ... hydrogeniodide curve_x: 1.00 shortname: 8.06_1.00_phosphoricacid--hydrogeniodide geometry: NCIA_HB300SPXx10:8.06_100 reference_value: -3.992 group: XH-I tags: "OH-I,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.06 phosphoric acid ... hydrogeniodide 1.05 curve: 8.06 curve_name: phosphoric acid ... hydrogeniodide curve_x: 1.05 shortname: 8.06_1.05_phosphoricacid--hydrogeniodide geometry: NCIA_HB300SPXx10:8.06_105 reference_value: -3.918 group: XH-I tags: "OH-I,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.06 phosphoric acid ... hydrogeniodide 1.10 curve: 8.06 curve_name: phosphoric acid ... hydrogeniodide curve_x: 1.10 shortname: 8.06_1.10_phosphoricacid--hydrogeniodide geometry: NCIA_HB300SPXx10:8.06_110 reference_value: -3.665 group: XH-I tags: "OH-I,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.06 phosphoric acid ... hydrogeniodide 1.25 curve: 8.06 curve_name: phosphoric acid ... hydrogeniodide curve_x: 1.25 shortname: 8.06_1.25_phosphoricacid--hydrogeniodide geometry: NCIA_HB300SPXx10:8.06_125 reference_value: -2.596 group: XH-I tags: "OH-I,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.06 phosphoric acid ... hydrogeniodide 1.50 curve: 8.06 curve_name: phosphoric acid ... hydrogeniodide curve_x: 1.50 shortname: 8.06_1.50_phosphoricacid--hydrogeniodide geometry: NCIA_HB300SPXx10:8.06_150 reference_value: -1.242 group: XH-I tags: "OH-I,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.06 phosphoric acid ... hydrogeniodide 2.00 curve: 8.06 curve_name: phosphoric acid ... hydrogeniodide curve_x: 2.00 shortname: 8.06_2.00_phosphoricacid--hydrogeniodide geometry: NCIA_HB300SPXx10:8.06_200 reference_value: -0.300 group: XH-I tags: "OH-I,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.07 water ... methyliodide 0.80 curve: 8.07 curve_name: water ... methyliodide curve_x: 0.80 shortname: 8.07_0.80_water--methyliodide geometry: NCIA_HB300SPXx10:8.07_080 reference_value: 1.894 group: XH-I tags: "OH-I,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.07 water ... methyliodide 0.85 curve: 8.07 curve_name: water ... methyliodide curve_x: 0.85 shortname: 8.07_0.85_water--methyliodide geometry: NCIA_HB300SPXx10:8.07_085 reference_value: -1.080 group: XH-I tags: "OH-I,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.07 water ... methyliodide 0.90 curve: 8.07 curve_name: water ... methyliodide curve_x: 0.90 shortname: 8.07_0.90_water--methyliodide geometry: NCIA_HB300SPXx10:8.07_090 reference_value: -2.638 group: XH-I tags: "OH-I,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.07 water ... methyliodide 0.95 curve: 8.07 curve_name: water ... methyliodide curve_x: 0.95 shortname: 8.07_0.95_water--methyliodide geometry: NCIA_HB300SPXx10:8.07_095 reference_value: -3.327 group: XH-I tags: "OH-I,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.07 water ... methyliodide 1.00 curve: 8.07 curve_name: water ... methyliodide curve_x: 1.00 shortname: 8.07_1.00_water--methyliodide geometry: NCIA_HB300SPXx10:8.07_100 reference_value: -3.506 group: XH-I tags: "OH-I,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.07 water ... methyliodide 1.05 curve: 8.07 curve_name: water ... methyliodide curve_x: 1.05 shortname: 8.07_1.05_water--methyliodide geometry: NCIA_HB300SPXx10:8.07_105 reference_value: -3.400 group: XH-I tags: "OH-I,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.07 water ... methyliodide 1.10 curve: 8.07 curve_name: water ... methyliodide curve_x: 1.10 shortname: 8.07_1.10_water--methyliodide geometry: NCIA_HB300SPXx10:8.07_110 reference_value: -3.149 group: XH-I tags: "OH-I,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.07 water ... methyliodide 1.25 curve: 8.07 curve_name: water ... methyliodide curve_x: 1.25 shortname: 8.07_1.25_water--methyliodide geometry: NCIA_HB300SPXx10:8.07_125 reference_value: -2.207 group: XH-I tags: "OH-I,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.07 water ... methyliodide 1.50 curve: 8.07 curve_name: water ... methyliodide curve_x: 1.50 shortname: 8.07_1.50_water--methyliodide geometry: NCIA_HB300SPXx10:8.07_150 reference_value: -1.108 group: XH-I tags: "OH-I,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.07 water ... methyliodide 2.00 curve: 8.07 curve_name: water ... methyliodide curve_x: 2.00 shortname: 8.07_2.00_water--methyliodide geometry: NCIA_HB300SPXx10:8.07_200 reference_value: -0.346 group: XH-I tags: "OH-I,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.08 water ... iodine 0.80 curve: 8.08 curve_name: water ... iodine curve_x: 0.80 shortname: 8.08_0.80_water--I2 geometry: NCIA_HB300SPXx10:8.08_080 reference_value: 2.669 group: XH-I tags: "OH-Ix2,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.08 water ... iodine 0.85 curve: 8.08 curve_name: water ... iodine curve_x: 0.85 shortname: 8.08_0.85_water--I2 geometry: NCIA_HB300SPXx10:8.08_085 reference_value: 0.326 group: XH-I tags: "OH-Ix2,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.08 water ... iodine 0.90 curve: 8.08 curve_name: water ... iodine curve_x: 0.90 shortname: 8.08_0.90_water--I2 geometry: NCIA_HB300SPXx10:8.08_090 reference_value: -0.904 group: XH-I tags: "OH-Ix2,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.08 water ... iodine 0.95 curve: 8.08 curve_name: water ... iodine curve_x: 0.95 shortname: 8.08_0.95_water--I2 geometry: NCIA_HB300SPXx10:8.08_095 reference_value: -1.470 group: XH-I tags: "OH-Ix2,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.08 water ... iodine 1.00 curve: 8.08 curve_name: water ... iodine curve_x: 1.00 shortname: 8.08_1.00_water--I2 geometry: NCIA_HB300SPXx10:8.08_100 reference_value: -1.656 group: XH-I tags: "OH-Ix2,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.08 water ... iodine 1.05 curve: 8.08 curve_name: water ... iodine curve_x: 1.05 shortname: 8.08_1.05_water--I2 geometry: NCIA_HB300SPXx10:8.08_105 reference_value: -1.634 group: XH-I tags: "OH-Ix2,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.08 water ... iodine 1.10 curve: 8.08 curve_name: water ... iodine curve_x: 1.10 shortname: 8.08_1.10_water--I2 geometry: NCIA_HB300SPXx10:8.08_110 reference_value: -1.512 group: XH-I tags: "OH-Ix2,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.08 water ... iodine 1.25 curve: 8.08 curve_name: water ... iodine curve_x: 1.25 shortname: 8.08_1.25_water--I2 geometry: NCIA_HB300SPXx10:8.08_125 reference_value: -1.011 group: XH-I tags: "OH-Ix2,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.08 water ... iodine 1.50 curve: 8.08 curve_name: water ... iodine curve_x: 1.50 shortname: 8.08_1.50_water--I2 geometry: NCIA_HB300SPXx10:8.08_150 reference_value: -0.462 group: XH-I tags: "OH-Ix2,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.08 water ... iodine 2.00 curve: 8.08 curve_name: water ... iodine curve_x: 2.00 shortname: 8.08_2.00_water--I2 geometry: NCIA_HB300SPXx10:8.08_200 reference_value: -0.132 group: XH-I tags: "OH-Ix2,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.09 difluorophosphine ... iodine 0.80 curve: 8.09 curve_name: difluorophosphine ... iodine curve_x: 0.80 shortname: 8.09_0.80_phosphineF2--I2 geometry: NCIA_HB300SPXx10:8.09_080 reference_value: 2.519 group: XH-I tags: "PH-I,scaling0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.09 difluorophosphine ... iodine 0.85 curve: 8.09 curve_name: difluorophosphine ... iodine curve_x: 0.85 shortname: 8.09_0.85_phosphineF2--I2 geometry: NCIA_HB300SPXx10:8.09_085 reference_value: 0.774 group: XH-I tags: "PH-I,scaling0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.09 difluorophosphine ... iodine 0.90 curve: 8.09 curve_name: difluorophosphine ... iodine curve_x: 0.90 shortname: 8.09_0.90_phosphineF2--I2 geometry: NCIA_HB300SPXx10:8.09_090 reference_value: -0.208 group: XH-I tags: "PH-I,scaling0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.09 difluorophosphine ... iodine 0.95 curve: 8.09 curve_name: difluorophosphine ... iodine curve_x: 0.95 shortname: 8.09_0.95_phosphineF2--I2 geometry: NCIA_HB300SPXx10:8.09_095 reference_value: -0.711 group: XH-I tags: "PH-I,scaling0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.09 difluorophosphine ... iodine 1.00 curve: 8.09 curve_name: difluorophosphine ... iodine curve_x: 1.00 shortname: 8.09_1.00_phosphineF2--I2 geometry: NCIA_HB300SPXx10:8.09_100 reference_value: -0.925 group: XH-I tags: "PH-I,scaling1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.09 difluorophosphine ... iodine 1.05 curve: 8.09 curve_name: difluorophosphine ... iodine curve_x: 1.05 shortname: 8.09_1.05_phosphineF2--I2 geometry: NCIA_HB300SPXx10:8.09_105 reference_value: -0.970 group: XH-I tags: "PH-I,scaling1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.09 difluorophosphine ... iodine 1.10 curve: 8.09 curve_name: difluorophosphine ... iodine curve_x: 1.10 shortname: 8.09_1.10_phosphineF2--I2 geometry: NCIA_HB300SPXx10:8.09_110 reference_value: -0.923 group: XH-I tags: "PH-I,scaling1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.09 difluorophosphine ... iodine 1.25 curve: 8.09 curve_name: difluorophosphine ... iodine curve_x: 1.25 shortname: 8.09_1.25_phosphineF2--I2 geometry: NCIA_HB300SPXx10:8.09_125 reference_value: -0.623 group: XH-I tags: "PH-I,scaling1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.09 difluorophosphine ... iodine 1.50 curve: 8.09 curve_name: difluorophosphine ... iodine curve_x: 1.50 shortname: 8.09_1.50_phosphineF2--I2 geometry: NCIA_HB300SPXx10:8.09_150 reference_value: -0.257 group: XH-I tags: "PH-I,scaling1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.09 difluorophosphine ... iodine 2.00 curve: 8.09 curve_name: difluorophosphine ... iodine curve_x: 2.00 shortname: 8.09_2.00_phosphineF2--I2 geometry: NCIA_HB300SPXx10:8.09_200 reference_value: -0.056 group: XH-I tags: "PH-I,scaling2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.10 hydrogenfluoride ... hydrogeniodide 0.80 curve: 8.10 curve_name: hydrogenfluoride ... hydrogeniodide curve_x: 0.80 shortname: 8.10_0.80_hydrogenfluoride--hydrogeniodide geometry: NCIA_HB300SPXx10:8.10_080 reference_value: 2.475 group: XH-I tags: "FH-I,scaling0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.10 hydrogenfluoride ... hydrogeniodide 0.85 curve: 8.10 curve_name: hydrogenfluoride ... hydrogeniodide curve_x: 0.85 shortname: 8.10_0.85_hydrogenfluoride--hydrogeniodide geometry: NCIA_HB300SPXx10:8.10_085 reference_value: -0.162 group: XH-I tags: "FH-I,scaling0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.10 hydrogenfluoride ... hydrogeniodide 0.90 curve: 8.10 curve_name: hydrogenfluoride ... hydrogeniodide curve_x: 0.90 shortname: 8.10_0.90_hydrogenfluoride--hydrogeniodide geometry: NCIA_HB300SPXx10:8.10_090 reference_value: -1.589 group: XH-I tags: "FH-I,scaling0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.10 hydrogenfluoride ... hydrogeniodide 0.95 curve: 8.10 curve_name: hydrogenfluoride ... hydrogeniodide curve_x: 0.95 shortname: 8.10_0.95_hydrogenfluoride--hydrogeniodide geometry: NCIA_HB300SPXx10:8.10_095 reference_value: -2.274 group: XH-I tags: "FH-I,scaling0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.10 hydrogenfluoride ... hydrogeniodide 1.00 curve: 8.10 curve_name: hydrogenfluoride ... hydrogeniodide curve_x: 1.00 shortname: 8.10_1.00_hydrogenfluoride--hydrogeniodide geometry: NCIA_HB300SPXx10:8.10_100 reference_value: -2.512 group: XH-I tags: "FH-I,scaling1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.10 hydrogenfluoride ... hydrogeniodide 1.05 curve: 8.10 curve_name: hydrogenfluoride ... hydrogeniodide curve_x: 1.05 shortname: 8.10_1.05_hydrogenfluoride--hydrogeniodide geometry: NCIA_HB300SPXx10:8.10_105 reference_value: -2.494 group: XH-I tags: "FH-I,scaling1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.10 hydrogenfluoride ... hydrogeniodide 1.10 curve: 8.10 curve_name: hydrogenfluoride ... hydrogeniodide curve_x: 1.10 shortname: 8.10_1.10_hydrogenfluoride--hydrogeniodide geometry: NCIA_HB300SPXx10:8.10_110 reference_value: -2.341 group: XH-I tags: "FH-I,scaling1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.10 hydrogenfluoride ... hydrogeniodide 1.25 curve: 8.10 curve_name: hydrogenfluoride ... hydrogeniodide curve_x: 1.25 shortname: 8.10_1.25_hydrogenfluoride--hydrogeniodide geometry: NCIA_HB300SPXx10:8.10_125 reference_value: -1.660 group: XH-I tags: "FH-I,scaling1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.10 hydrogenfluoride ... hydrogeniodide 1.50 curve: 8.10 curve_name: hydrogenfluoride ... hydrogeniodide curve_x: 1.50 shortname: 8.10_1.50_hydrogenfluoride--hydrogeniodide geometry: NCIA_HB300SPXx10:8.10_150 reference_value: -0.814 group: XH-I tags: "FH-I,scaling1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.10 hydrogenfluoride ... hydrogeniodide 2.00 curve: 8.10 curve_name: hydrogenfluoride ... hydrogeniodide curve_x: 2.00 shortname: 8.10_2.00_hydrogenfluoride--hydrogeniodide geometry: NCIA_HB300SPXx10:8.10_200 reference_value: -0.234 group: XH-I tags: "FH-I,scaling2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.11 hydrogenfluoride ... iodine 0.80 curve: 8.11 curve_name: hydrogenfluoride ... iodine curve_x: 0.80 shortname: 8.11_0.80_hydrogenfluoride--I2 geometry: NCIA_HB300SPXx10:8.11_080 reference_value: 2.852 group: XH-I tags: "FH-I,scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 8.11 hydrogenfluoride ... iodine 0.85 curve: 8.11 curve_name: hydrogenfluoride ... iodine curve_x: 0.85 shortname: 8.11_0.85_hydrogenfluoride--I2 geometry: NCIA_HB300SPXx10:8.11_085 reference_value: 0.215 group: XH-I tags: "FH-I,scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 8.11 hydrogenfluoride ... iodine 0.90 curve: 8.11 curve_name: hydrogenfluoride ... iodine curve_x: 0.90 shortname: 8.11_0.90_hydrogenfluoride--I2 geometry: NCIA_HB300SPXx10:8.11_090 reference_value: -1.221 group: XH-I tags: "FH-I,scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 8.11 hydrogenfluoride ... iodine 0.95 curve: 8.11 curve_name: hydrogenfluoride ... iodine curve_x: 0.95 shortname: 8.11_0.95_hydrogenfluoride--I2 geometry: NCIA_HB300SPXx10:8.11_095 reference_value: -1.920 group: XH-I tags: "FH-I,scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 8.11 hydrogenfluoride ... iodine 1.00 curve: 8.11 curve_name: hydrogenfluoride ... iodine curve_x: 1.00 shortname: 8.11_1.00_hydrogenfluoride--I2 geometry: NCIA_HB300SPXx10:8.11_100 reference_value: -2.178 group: XH-I tags: "FH-I,scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 8.11 hydrogenfluoride ... iodine 1.05 curve: 8.11 curve_name: hydrogenfluoride ... iodine curve_x: 1.05 shortname: 8.11_1.05_hydrogenfluoride--I2 geometry: NCIA_HB300SPXx10:8.11_105 reference_value: -2.184 group: XH-I tags: "FH-I,scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 8.11 hydrogenfluoride ... iodine 1.10 curve: 8.11 curve_name: hydrogenfluoride ... iodine curve_x: 1.10 shortname: 8.11_1.10_hydrogenfluoride--I2 geometry: NCIA_HB300SPXx10:8.11_110 reference_value: -2.057 group: XH-I tags: "FH-I,scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 8.11 hydrogenfluoride ... iodine 1.25 curve: 8.11 curve_name: hydrogenfluoride ... iodine curve_x: 1.25 shortname: 8.11_1.25_hydrogenfluoride--I2 geometry: NCIA_HB300SPXx10:8.11_125 reference_value: -1.453 group: XH-I tags: "FH-I,scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 8.11 hydrogenfluoride ... iodine 1.50 curve: 8.11 curve_name: hydrogenfluoride ... iodine curve_x: 1.50 shortname: 8.11_1.50_hydrogenfluoride--I2 geometry: NCIA_HB300SPXx10:8.11_150 reference_value: -0.708 group: XH-I tags: "FH-I,scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 8.11 hydrogenfluoride ... iodine 2.00 curve: 8.11 curve_name: hydrogenfluoride ... iodine curve_x: 2.00 shortname: 8.11_2.00_hydrogenfluoride--I2 geometry: NCIA_HB300SPXx10:8.11_200 reference_value: -0.214 group: XH-I tags: "FH-I,scaling2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 8.12 hydrogenfluoride ... methyliodide 0.80 curve: 8.12 curve_name: hydrogenfluoride ... methyliodide curve_x: 0.80 shortname: 8.12_0.80_hydrogenfluoride--methyliodide geometry: NCIA_HB300SPXx10:8.12_080 reference_value: 2.080 group: XH-I tags: "FH-I,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.12 hydrogenfluoride ... methyliodide 0.85 curve: 8.12 curve_name: hydrogenfluoride ... methyliodide curve_x: 0.85 shortname: 8.12_0.85_hydrogenfluoride--methyliodide geometry: NCIA_HB300SPXx10:8.12_085 reference_value: -1.239 group: XH-I tags: "FH-I,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.12 hydrogenfluoride ... methyliodide 0.90 curve: 8.12 curve_name: hydrogenfluoride ... methyliodide curve_x: 0.90 shortname: 8.12_0.90_hydrogenfluoride--methyliodide geometry: NCIA_HB300SPXx10:8.12_090 reference_value: -3.040 group: XH-I tags: "FH-I,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.12 hydrogenfluoride ... methyliodide 0.95 curve: 8.12 curve_name: hydrogenfluoride ... methyliodide curve_x: 0.95 shortname: 8.12_0.95_hydrogenfluoride--methyliodide geometry: NCIA_HB300SPXx10:8.12_095 reference_value: -3.892 group: XH-I tags: "FH-I,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.12 hydrogenfluoride ... methyliodide 1.00 curve: 8.12 curve_name: hydrogenfluoride ... methyliodide curve_x: 1.00 shortname: 8.12_1.00_hydrogenfluoride--methyliodide geometry: NCIA_HB300SPXx10:8.12_100 reference_value: -4.163 group: XH-I tags: "FH-I,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.12 hydrogenfluoride ... methyliodide 1.05 curve: 8.12 curve_name: hydrogenfluoride ... methyliodide curve_x: 1.05 shortname: 8.12_1.05_hydrogenfluoride--methyliodide geometry: NCIA_HB300SPXx10:8.12_105 reference_value: -4.095 group: XH-I tags: "FH-I,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.12 hydrogenfluoride ... methyliodide 1.10 curve: 8.12 curve_name: hydrogenfluoride ... methyliodide curve_x: 1.10 shortname: 8.12_1.10_hydrogenfluoride--methyliodide geometry: NCIA_HB300SPXx10:8.12_110 reference_value: -3.843 group: XH-I tags: "FH-I,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.12 hydrogenfluoride ... methyliodide 1.25 curve: 8.12 curve_name: hydrogenfluoride ... methyliodide curve_x: 1.25 shortname: 8.12_1.25_hydrogenfluoride--methyliodide geometry: NCIA_HB300SPXx10:8.12_125 reference_value: -2.770 group: XH-I tags: "FH-I,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.12 hydrogenfluoride ... methyliodide 1.50 curve: 8.12 curve_name: hydrogenfluoride ... methyliodide curve_x: 1.50 shortname: 8.12_1.50_hydrogenfluoride--methyliodide geometry: NCIA_HB300SPXx10:8.12_150 reference_value: -1.403 group: XH-I tags: "FH-I,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.12 hydrogenfluoride ... methyliodide 2.00 curve: 8.12 curve_name: hydrogenfluoride ... methyliodide curve_x: 2.00 shortname: 8.12_2.00_hydrogenfluoride--methyliodide geometry: NCIA_HB300SPXx10:8.12_200 reference_value: -0.412 group: XH-I tags: "FH-I,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.13 hydrogenchloride ... hydrogeniodide 0.80 curve: 8.13 curve_name: hydrogenchloride ... hydrogeniodide curve_x: 0.80 shortname: 8.13_0.80_hydrogenchloride--hydrogeniodide geometry: NCIA_HB300SPXx10:8.13_080 reference_value: 2.270 group: XH-I tags: "ClH-I,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.13 hydrogenchloride ... hydrogeniodide 0.85 curve: 8.13 curve_name: hydrogenchloride ... hydrogeniodide curve_x: 0.85 shortname: 8.13_0.85_hydrogenchloride--hydrogeniodide geometry: NCIA_HB300SPXx10:8.13_085 reference_value: 0.127 group: XH-I tags: "ClH-I,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.13 hydrogenchloride ... hydrogeniodide 0.90 curve: 8.13 curve_name: hydrogenchloride ... hydrogeniodide curve_x: 0.90 shortname: 8.13_0.90_hydrogenchloride--hydrogeniodide geometry: NCIA_HB300SPXx10:8.13_090 reference_value: -1.056 group: XH-I tags: "ClH-I,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.13 hydrogenchloride ... hydrogeniodide 0.95 curve: 8.13 curve_name: hydrogenchloride ... hydrogeniodide curve_x: 0.95 shortname: 8.13_0.95_hydrogenchloride--hydrogeniodide geometry: NCIA_HB300SPXx10:8.13_095 reference_value: -1.640 group: XH-I tags: "ClH-I,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.13 hydrogenchloride ... hydrogeniodide 1.00 curve: 8.13 curve_name: hydrogenchloride ... hydrogeniodide curve_x: 1.00 shortname: 8.13_1.00_hydrogenchloride--hydrogeniodide geometry: NCIA_HB300SPXx10:8.13_100 reference_value: -1.861 group: XH-I tags: "ClH-I,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.13 hydrogenchloride ... hydrogeniodide 1.05 curve: 8.13 curve_name: hydrogenchloride ... hydrogeniodide curve_x: 1.05 shortname: 8.13_1.05_hydrogenchloride--hydrogeniodide geometry: NCIA_HB300SPXx10:8.13_105 reference_value: -1.872 group: XH-I tags: "ClH-I,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.13 hydrogenchloride ... hydrogeniodide 1.10 curve: 8.13 curve_name: hydrogenchloride ... hydrogeniodide curve_x: 1.10 shortname: 8.13_1.10_hydrogenchloride--hydrogeniodide geometry: NCIA_HB300SPXx10:8.13_110 reference_value: -1.767 group: XH-I tags: "ClH-I,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.13 hydrogenchloride ... hydrogeniodide 1.25 curve: 8.13 curve_name: hydrogenchloride ... hydrogeniodide curve_x: 1.25 shortname: 8.13_1.25_hydrogenchloride--hydrogeniodide geometry: NCIA_HB300SPXx10:8.13_125 reference_value: -1.255 group: XH-I tags: "ClH-I,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.13 hydrogenchloride ... hydrogeniodide 1.50 curve: 8.13 curve_name: hydrogenchloride ... hydrogeniodide curve_x: 1.50 shortname: 8.13_1.50_hydrogenchloride--hydrogeniodide geometry: NCIA_HB300SPXx10:8.13_150 reference_value: -0.604 group: XH-I tags: "ClH-I,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.13 hydrogenchloride ... hydrogeniodide 2.00 curve: 8.13 curve_name: hydrogenchloride ... hydrogeniodide curve_x: 2.00 shortname: 8.13_2.00_hydrogenchloride--hydrogeniodide geometry: NCIA_HB300SPXx10:8.13_200 reference_value: -0.164 group: XH-I tags: "ClH-I,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.14 hydrogenchloride ... iodine 0.80 curve: 8.14 curve_name: hydrogenchloride ... iodine curve_x: 0.80 shortname: 8.14_0.80_hydrogenchloride--I2 geometry: NCIA_HB300SPXx10:8.14_080 reference_value: 2.347 group: XH-I tags: "ClH-I,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.14 hydrogenchloride ... iodine 0.85 curve: 8.14 curve_name: hydrogenchloride ... iodine curve_x: 0.85 shortname: 8.14_0.85_hydrogenchloride--I2 geometry: NCIA_HB300SPXx10:8.14_085 reference_value: 0.123 group: XH-I tags: "ClH-I,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.14 hydrogenchloride ... iodine 0.90 curve: 8.14 curve_name: hydrogenchloride ... iodine curve_x: 0.90 shortname: 8.14_0.90_hydrogenchloride--I2 geometry: NCIA_HB300SPXx10:8.14_090 reference_value: -1.105 group: XH-I tags: "ClH-I,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.14 hydrogenchloride ... iodine 0.95 curve: 8.14 curve_name: hydrogenchloride ... iodine curve_x: 0.95 shortname: 8.14_0.95_hydrogenchloride--I2 geometry: NCIA_HB300SPXx10:8.14_095 reference_value: -1.712 group: XH-I tags: "ClH-I,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.14 hydrogenchloride ... iodine 1.00 curve: 8.14 curve_name: hydrogenchloride ... iodine curve_x: 1.00 shortname: 8.14_1.00_hydrogenchloride--I2 geometry: NCIA_HB300SPXx10:8.14_100 reference_value: -1.940 group: XH-I tags: "ClH-I,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.14 hydrogenchloride ... iodine 1.05 curve: 8.14 curve_name: hydrogenchloride ... iodine curve_x: 1.05 shortname: 8.14_1.05_hydrogenchloride--I2 geometry: NCIA_HB300SPXx10:8.14_105 reference_value: -1.951 group: XH-I tags: "ClH-I,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.14 hydrogenchloride ... iodine 1.10 curve: 8.14 curve_name: hydrogenchloride ... iodine curve_x: 1.10 shortname: 8.14_1.10_hydrogenchloride--I2 geometry: NCIA_HB300SPXx10:8.14_110 reference_value: -1.843 group: XH-I tags: "ClH-I,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.14 hydrogenchloride ... iodine 1.25 curve: 8.14 curve_name: hydrogenchloride ... iodine curve_x: 1.25 shortname: 8.14_1.25_hydrogenchloride--I2 geometry: NCIA_HB300SPXx10:8.14_125 reference_value: -1.316 group: XH-I tags: "ClH-I,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.14 hydrogenchloride ... iodine 1.50 curve: 8.14 curve_name: hydrogenchloride ... iodine curve_x: 1.50 shortname: 8.14_1.50_hydrogenchloride--I2 geometry: NCIA_HB300SPXx10:8.14_150 reference_value: -0.647 group: XH-I tags: "ClH-I,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.14 hydrogenchloride ... iodine 2.00 curve: 8.14 curve_name: hydrogenchloride ... iodine curve_x: 2.00 shortname: 8.14_2.00_hydrogenchloride--I2 geometry: NCIA_HB300SPXx10:8.14_200 reference_value: -0.192 group: XH-I tags: "ClH-I,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.15 hydrogenchloride ... methyliodide 0.80 curve: 8.15 curve_name: hydrogenchloride ... methyliodide curve_x: 0.80 shortname: 8.15_0.80_hydrogenchloride--methyliodide geometry: NCIA_HB300SPXx10:8.15_080 reference_value: 2.057 group: XH-I tags: "ClH-I,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.15 hydrogenchloride ... methyliodide 0.85 curve: 8.15 curve_name: hydrogenchloride ... methyliodide curve_x: 0.85 shortname: 8.15_0.85_hydrogenchloride--methyliodide geometry: NCIA_HB300SPXx10:8.15_085 reference_value: -0.784 group: XH-I tags: "ClH-I,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.15 hydrogenchloride ... methyliodide 0.90 curve: 8.15 curve_name: hydrogenchloride ... methyliodide curve_x: 0.90 shortname: 8.15_0.90_hydrogenchloride--methyliodide geometry: NCIA_HB300SPXx10:8.15_090 reference_value: -2.352 group: XH-I tags: "ClH-I,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.15 hydrogenchloride ... methyliodide 0.95 curve: 8.15 curve_name: hydrogenchloride ... methyliodide curve_x: 0.95 shortname: 8.15_0.95_hydrogenchloride--methyliodide geometry: NCIA_HB300SPXx10:8.15_095 reference_value: -3.111 group: XH-I tags: "ClH-I,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.15 hydrogenchloride ... methyliodide 1.00 curve: 8.15 curve_name: hydrogenchloride ... methyliodide curve_x: 1.00 shortname: 8.15_1.00_hydrogenchloride--methyliodide geometry: NCIA_HB300SPXx10:8.15_100 reference_value: -3.371 group: XH-I tags: "ClH-I,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.15 hydrogenchloride ... methyliodide 1.05 curve: 8.15 curve_name: hydrogenchloride ... methyliodide curve_x: 1.05 shortname: 8.15_1.05_hydrogenchloride--methyliodide geometry: NCIA_HB300SPXx10:8.15_105 reference_value: -3.337 group: XH-I tags: "ClH-I,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.15 hydrogenchloride ... methyliodide 1.10 curve: 8.15 curve_name: hydrogenchloride ... methyliodide curve_x: 1.10 shortname: 8.15_1.10_hydrogenchloride--methyliodide geometry: NCIA_HB300SPXx10:8.15_110 reference_value: -3.138 group: XH-I tags: "ClH-I,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.15 hydrogenchloride ... methyliodide 1.25 curve: 8.15 curve_name: hydrogenchloride ... methyliodide curve_x: 1.25 shortname: 8.15_1.25_hydrogenchloride--methyliodide geometry: NCIA_HB300SPXx10:8.15_125 reference_value: -2.254 group: XH-I tags: "ClH-I,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.15 hydrogenchloride ... methyliodide 1.50 curve: 8.15 curve_name: hydrogenchloride ... methyliodide curve_x: 1.50 shortname: 8.15_1.50_hydrogenchloride--methyliodide geometry: NCIA_HB300SPXx10:8.15_150 reference_value: -1.112 group: XH-I tags: "ClH-I,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.15 hydrogenchloride ... methyliodide 2.00 curve: 8.15 curve_name: hydrogenchloride ... methyliodide curve_x: 2.00 shortname: 8.15_2.00_hydrogenchloride--methyliodide geometry: NCIA_HB300SPXx10:8.15_200 reference_value: -0.306 group: XH-I tags: "ClH-I,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.16 hydrogenbromide ... iodine 0.80 curve: 8.16 curve_name: hydrogenbromide ... iodine curve_x: 0.80 shortname: 8.16_0.80_hydrogenbromide--I2 geometry: NCIA_HB300SPXx10:8.16_080 reference_value: 2.019 group: XH-I tags: "BrH-I,scaling0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.16 hydrogenbromide ... iodine 0.85 curve: 8.16 curve_name: hydrogenbromide ... iodine curve_x: 0.85 shortname: 8.16_0.85_hydrogenbromide--I2 geometry: NCIA_HB300SPXx10:8.16_085 reference_value: -0.079 group: XH-I tags: "BrH-I,scaling0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.16 hydrogenbromide ... iodine 0.90 curve: 8.16 curve_name: hydrogenbromide ... iodine curve_x: 0.90 shortname: 8.16_0.90_hydrogenbromide--I2 geometry: NCIA_HB300SPXx10:8.16_090 reference_value: -1.241 group: XH-I tags: "BrH-I,scaling0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.16 hydrogenbromide ... iodine 0.95 curve: 8.16 curve_name: hydrogenbromide ... iodine curve_x: 0.95 shortname: 8.16_0.95_hydrogenbromide--I2 geometry: NCIA_HB300SPXx10:8.16_095 reference_value: -1.816 group: XH-I tags: "BrH-I,scaling0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.16 hydrogenbromide ... iodine 1.00 curve: 8.16 curve_name: hydrogenbromide ... iodine curve_x: 1.00 shortname: 8.16_1.00_hydrogenbromide--I2 geometry: NCIA_HB300SPXx10:8.16_100 reference_value: -2.029 group: XH-I tags: "BrH-I,scaling1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.16 hydrogenbromide ... iodine 1.05 curve: 8.16 curve_name: hydrogenbromide ... iodine curve_x: 1.05 shortname: 8.16_1.05_hydrogenbromide--I2 geometry: NCIA_HB300SPXx10:8.16_105 reference_value: -2.031 group: XH-I tags: "BrH-I,scaling1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.16 hydrogenbromide ... iodine 1.10 curve: 8.16 curve_name: hydrogenbromide ... iodine curve_x: 1.10 shortname: 8.16_1.10_hydrogenbromide--I2 geometry: NCIA_HB300SPXx10:8.16_110 reference_value: -1.918 group: XH-I tags: "BrH-I,scaling1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.16 hydrogenbromide ... iodine 1.25 curve: 8.16 curve_name: hydrogenbromide ... iodine curve_x: 1.25 shortname: 8.16_1.25_hydrogenbromide--I2 geometry: NCIA_HB300SPXx10:8.16_125 reference_value: -1.371 group: XH-I tags: "BrH-I,scaling1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.16 hydrogenbromide ... iodine 1.50 curve: 8.16 curve_name: hydrogenbromide ... iodine curve_x: 1.50 shortname: 8.16_1.50_hydrogenbromide--I2 geometry: NCIA_HB300SPXx10:8.16_150 reference_value: -0.671 group: XH-I tags: "BrH-I,scaling1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.16 hydrogenbromide ... iodine 2.00 curve: 8.16 curve_name: hydrogenbromide ... iodine curve_x: 2.00 shortname: 8.16_2.00_hydrogenbromide--I2 geometry: NCIA_HB300SPXx10:8.16_200 reference_value: -0.193 group: XH-I tags: "BrH-I,scaling2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.17 hydrogenbromide ... methyliodide 0.80 curve: 8.17 curve_name: hydrogenbromide ... methyliodide curve_x: 0.80 shortname: 8.17_0.80_hydrogenbromide--methyliodide geometry: NCIA_HB300SPXx10:8.17_080 reference_value: 1.795 group: XH-I tags: "BrH-I,scaling0.80,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.17 hydrogenbromide ... methyliodide 0.85 curve: 8.17 curve_name: hydrogenbromide ... methyliodide curve_x: 0.85 shortname: 8.17_0.85_hydrogenbromide--methyliodide geometry: NCIA_HB300SPXx10:8.17_085 reference_value: -0.877 group: XH-I tags: "BrH-I,scaling0.85,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.17 hydrogenbromide ... methyliodide 0.90 curve: 8.17 curve_name: hydrogenbromide ... methyliodide curve_x: 0.90 shortname: 8.17_0.90_hydrogenbromide--methyliodide geometry: NCIA_HB300SPXx10:8.17_090 reference_value: -2.359 group: XH-I tags: "BrH-I,scaling0.90,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.17 hydrogenbromide ... methyliodide 0.95 curve: 8.17 curve_name: hydrogenbromide ... methyliodide curve_x: 0.95 shortname: 8.17_0.95_hydrogenbromide--methyliodide geometry: NCIA_HB300SPXx10:8.17_095 reference_value: -3.082 group: XH-I tags: "BrH-I,scaling0.95,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.17 hydrogenbromide ... methyliodide 1.00 curve: 8.17 curve_name: hydrogenbromide ... methyliodide curve_x: 1.00 shortname: 8.17_1.00_hydrogenbromide--methyliodide geometry: NCIA_HB300SPXx10:8.17_100 reference_value: -3.332 group: XH-I tags: "BrH-I,scaling1.00,equilibrium,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.17 hydrogenbromide ... methyliodide 1.05 curve: 8.17 curve_name: hydrogenbromide ... methyliodide curve_x: 1.05 shortname: 8.17_1.05_hydrogenbromide--methyliodide geometry: NCIA_HB300SPXx10:8.17_105 reference_value: -3.300 group: XH-I tags: "BrH-I,scaling1.05,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.17 hydrogenbromide ... methyliodide 1.10 curve: 8.17 curve_name: hydrogenbromide ... methyliodide curve_x: 1.10 shortname: 8.17_1.10_hydrogenbromide--methyliodide geometry: NCIA_HB300SPXx10:8.17_110 reference_value: -3.110 group: XH-I tags: "BrH-I,scaling1.10,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.17 hydrogenbromide ... methyliodide 1.25 curve: 8.17 curve_name: hydrogenbromide ... methyliodide curve_x: 1.25 shortname: 8.17_1.25_hydrogenbromide--methyliodide geometry: NCIA_HB300SPXx10:8.17_125 reference_value: -2.245 group: XH-I tags: "BrH-I,scaling1.25,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.17 hydrogenbromide ... methyliodide 1.50 curve: 8.17 curve_name: hydrogenbromide ... methyliodide curve_x: 1.50 shortname: 8.17_1.50_hydrogenbromide--methyliodide geometry: NCIA_HB300SPXx10:8.17_150 reference_value: -1.108 group: XH-I tags: "BrH-I,scaling1.50,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.17 hydrogenbromide ... methyliodide 2.00 curve: 8.17 curve_name: hydrogenbromide ... methyliodide curve_x: 2.00 shortname: 8.17_2.00_hydrogenbromide--methyliodide geometry: NCIA_HB300SPXx10:8.17_200 reference_value: -0.297 group: XH-I tags: "BrH-I,scaling2.00,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 8.18 hydrogeniodide ... iodine 0.80 curve: 8.18 curve_name: hydrogeniodide ... iodine curve_x: 0.80 shortname: 8.18_0.80_hydrogeniodide--I2 geometry: NCIA_HB300SPXx10:8.18_080 reference_value: 1.897 group: XH-I tags: "IH-I,scaling0.80,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 8.18 hydrogeniodide ... iodine 0.85 curve: 8.18 curve_name: hydrogeniodide ... iodine curve_x: 0.85 shortname: 8.18_0.85_hydrogeniodide--I2 geometry: NCIA_HB300SPXx10:8.18_085 reference_value: -0.105 group: XH-I tags: "IH-I,scaling0.85,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 8.18 hydrogeniodide ... iodine 0.90 curve: 8.18 curve_name: hydrogeniodide ... iodine curve_x: 0.90 shortname: 8.18_0.90_hydrogeniodide--I2 geometry: NCIA_HB300SPXx10:8.18_090 reference_value: -1.227 group: XH-I tags: "IH-I,scaling0.90,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 8.18 hydrogeniodide ... iodine 0.95 curve: 8.18 curve_name: hydrogeniodide ... iodine curve_x: 0.95 shortname: 8.18_0.95_hydrogeniodide--I2 geometry: NCIA_HB300SPXx10:8.18_095 reference_value: -1.788 group: XH-I tags: "IH-I,scaling0.95,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 8.18 hydrogeniodide ... iodine 1.00 curve: 8.18 curve_name: hydrogeniodide ... iodine curve_x: 1.00 shortname: 8.18_1.00_hydrogeniodide--I2 geometry: NCIA_HB300SPXx10:8.18_100 reference_value: -2.001 group: XH-I tags: "IH-I,scaling1.00,equilibrium,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 8.18 hydrogeniodide ... iodine 1.05 curve: 8.18 curve_name: hydrogeniodide ... iodine curve_x: 1.05 shortname: 8.18_1.05_hydrogeniodide--I2 geometry: NCIA_HB300SPXx10:8.18_105 reference_value: -2.007 group: XH-I tags: "IH-I,scaling1.05,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 8.18 hydrogeniodide ... iodine 1.10 curve: 8.18 curve_name: hydrogeniodide ... iodine curve_x: 1.10 shortname: 8.18_1.10_hydrogeniodide--I2 geometry: NCIA_HB300SPXx10:8.18_110 reference_value: -1.899 group: XH-I tags: "IH-I,scaling1.10,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 8.18 hydrogeniodide ... iodine 1.25 curve: 8.18 curve_name: hydrogeniodide ... iodine curve_x: 1.25 shortname: 8.18_1.25_hydrogeniodide--I2 geometry: NCIA_HB300SPXx10:8.18_125 reference_value: -1.362 group: XH-I tags: "IH-I,scaling1.25,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 8.18 hydrogeniodide ... iodine 1.50 curve: 8.18 curve_name: hydrogeniodide ... iodine curve_x: 1.50 shortname: 8.18_1.50_hydrogeniodide--I2 geometry: NCIA_HB300SPXx10:8.18_150 reference_value: -0.663 group: XH-I tags: "IH-I,scaling1.50,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 8.18 hydrogeniodide ... iodine 2.00 curve: 8.18 curve_name: hydrogeniodide ... iodine curve_x: 2.00 shortname: 8.18_2.00_hydrogeniodide--I2 geometry: NCIA_HB300SPXx10:8.18_200 reference_value: -0.182 group: XH-I tags: "IH-I,scaling2.00,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 8.19 hydrogeniodide ... methyliodide 0.80 curve: 8.19 curve_name: hydrogeniodide ... methyliodide curve_x: 0.80 shortname: 8.19_0.80_hydrogeniodide--methyliodide geometry: NCIA_HB300SPXx10:8.19_080 reference_value: 2.023 group: XH-I tags: "IH-I,scaling0.80,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 8.19 hydrogeniodide ... methyliodide 0.85 curve: 8.19 curve_name: hydrogeniodide ... methyliodide curve_x: 0.85 shortname: 8.19_0.85_hydrogeniodide--methyliodide geometry: NCIA_HB300SPXx10:8.19_085 reference_value: -0.489 group: XH-I tags: "IH-I,scaling0.85,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 8.19 hydrogeniodide ... methyliodide 0.90 curve: 8.19 curve_name: hydrogeniodide ... methyliodide curve_x: 0.90 shortname: 8.19_0.90_hydrogeniodide--methyliodide geometry: NCIA_HB300SPXx10:8.19_090 reference_value: -1.912 group: XH-I tags: "IH-I,scaling0.90,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 8.19 hydrogeniodide ... methyliodide 0.95 curve: 8.19 curve_name: hydrogeniodide ... methyliodide curve_x: 0.95 shortname: 8.19_0.95_hydrogeniodide--methyliodide geometry: NCIA_HB300SPXx10:8.19_095 reference_value: -2.634 group: XH-I tags: "IH-I,scaling0.95,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 8.19 hydrogeniodide ... methyliodide 1.00 curve: 8.19 curve_name: hydrogeniodide ... methyliodide curve_x: 1.00 shortname: 8.19_1.00_hydrogeniodide--methyliodide geometry: NCIA_HB300SPXx10:8.19_100 reference_value: -2.912 group: XH-I tags: "IH-I,scaling1.00,equilibrium,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 8.19 hydrogeniodide ... methyliodide 1.05 curve: 8.19 curve_name: hydrogeniodide ... methyliodide curve_x: 1.05 shortname: 8.19_1.05_hydrogeniodide--methyliodide geometry: NCIA_HB300SPXx10:8.19_105 reference_value: -2.921 group: XH-I tags: "IH-I,scaling1.05,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 8.19 hydrogeniodide ... methyliodide 1.10 curve: 8.19 curve_name: hydrogeniodide ... methyliodide curve_x: 1.10 shortname: 8.19_1.10_hydrogeniodide--methyliodide geometry: NCIA_HB300SPXx10:8.19_110 reference_value: -2.776 group: XH-I tags: "IH-I,scaling1.10,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 8.19 hydrogeniodide ... methyliodide 1.25 curve: 8.19 curve_name: hydrogeniodide ... methyliodide curve_x: 1.25 shortname: 8.19_1.25_hydrogeniodide--methyliodide geometry: NCIA_HB300SPXx10:8.19_125 reference_value: -2.028 group: XH-I tags: "IH-I,scaling1.25,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 8.19 hydrogeniodide ... methyliodide 1.50 curve: 8.19 curve_name: hydrogeniodide ... methyliodide curve_x: 1.50 shortname: 8.19_1.50_hydrogeniodide--methyliodide geometry: NCIA_HB300SPXx10:8.19_150 reference_value: -1.000 group: XH-I tags: "IH-I,scaling1.50,cluster020,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 8.19 hydrogeniodide ... methyliodide 2.00 curve: 8.19 curve_name: hydrogeniodide ... methyliodide curve_x: 2.00 shortname: 8.19_2.00_hydrogeniodide--methyliodide geometry: NCIA_HB300SPXx10:8.19_200 reference_value: -0.262 group: XH-I tags: "IH-I,scaling2.00,cluster020,cluster100" #=============================================================================== # Plots #=============================================================================== plots: - !ruby/object:ProtocolDataset::DataSetPlot name: "1.01 phosphine ... ammonia" filename: 1.01_0.80_phosphine--ammonia 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: "1.02 phosphine ... methylamine" filename: 1.02_0.80_phosphine--methylamine 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: "1.03 phosphine ... pyridine" filename: 1.03_0.80_phosphine--pyridine 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: "1.04 phosphine ... trimethylamine" filename: 1.04_0.80_phosphine--trimethylamine 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: "1.05 methanethiol ... ammonia" filename: 1.05_0.80_methanethiol--ammonia 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: "1.06 methanethiol ... methylamine" filename: 1.06_0.80_methanethiol--methylamine 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: "1.07 methanethiol ... pyridine" filename: 1.07_0.80_methanethiol--pyridine 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: "1.08 methanethiol ... trimethylamine" filename: 1.08_0.80_methanethiol--trimethylamine 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: "1.09 sulfane ... ammonia" filename: 1.09_0.80_sulfane--ammonia 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: "1.10 sulfane ... methylamine" filename: 1.10_0.80_sulfane--methylamine 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: "1.11 sulfane ... methylazide" filename: 1.11_0.80_sulfane--methylazide 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: "1.12 sulfane ... methylcyanate" filename: 1.12_0.80_sulfane--methylcyanate 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: "1.13 sulfane ... pyridine" filename: 1.13_0.80_sulfane--pyridine 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: "1.14 sulfane ... trimethylamine" filename: 1.14_0.80_sulfane--trimethylamine 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: "1.15 hydrogenfluoride ... ammonia" filename: 1.15_0.80_hydrogenfluoride--ammonia 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: "1.16 hydrogenfluoride ... methylamine" filename: 1.16_0.80_hydrogenfluoride--methylamine 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: "1.17 hydrogenfluoride ... methylazide" filename: 1.17_0.80_hydrogenfluoride--methylazide 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: "1.18 hydrogenfluoride ... methylcyanate" filename: 1.18_0.80_hydrogenfluoride--methylcyanate 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: "1.19 hydrogenfluoride ... N-methylacetamide" filename: 1.19_0.80_hydrogenfluoride--Nmethylacetamide 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: "1.20 hydrogenfluoride ... pyridine" filename: 1.20_0.80_hydrogenfluoride--pyridine 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: "1.21 hydrogenfluoride ... trimethylamine" filename: 1.21_0.80_hydrogenfluoride--trimethylamine 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: "1.22 hydrogenchloride ... ammonia" filename: 1.22_0.80_hydrogenchloride--ammonia 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: "1.23 hydrogenchloride ... methylamine" filename: 1.23_0.80_hydrogenchloride--methylamine 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: "1.24 hydrogenchloride ... methylazide" filename: 1.24_0.80_hydrogenchloride--methylazide 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: "1.25 hydrogenchloride ... methylcyanate" filename: 1.25_0.80_hydrogenchloride--methylcyanate 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: "1.26 hydrogenchloride ... N-methylacetamide" filename: 1.26_0.80_hydrogenchloride--Nmethylacetamide 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: "1.27 hydrogenchloride ... pyridine" filename: 1.27_0.80_hydrogenchloride--pyridine 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: "1.28 hydrogenbromide ... ammonia" filename: 1.28_0.80_hydrogenbromide--ammonia 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: "1.29 hydrogenbromide ... methylazide" filename: 1.29_0.80_hydrogenbromide--methylazide 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: "1.30 hydrogenbromide ... methylcyanate" filename: 1.30_0.80_hydrogenbromide--methylcyanate 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: "1.31 hydrogenbromide ... N-methylacetamide" filename: 1.31_0.80_hydrogenbromide--Nmethylacetamide 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: "1.32 hydrogeniodide ... ammonia" filename: 1.32_0.80_hydrogeniodide--ammonia 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: "1.33 hydrogeniodide ... methylazide" filename: 1.33_0.80_hydrogeniodide--methylazide 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: "1.34 hydrogeniodide ... methylcyanate" filename: 1.34_0.80_hydrogeniodide--methylcyanate 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: "2.01 difluorophosphine ... acetone" filename: 2.01_0.80_phosphineF2--acetone 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: "2.02 methanethiol ... acetic acid" filename: 2.02_0.80_methanethiol--aceticacid 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: "2.03 methanethiol ... methanol" filename: 2.03_0.80_methanethiol--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: "2.04 sulfane ... acetamide" filename: 2.04_0.80_sulfane--acetamide 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: "2.05 sulfane ... acetic acid" filename: 2.05_0.80_sulfane--aceticacid 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: "2.06 sulfane ... dimethylether" filename: 2.06_0.80_sulfane--dimethylether 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: "2.07 sulfane ... dimethylsulfoxide" filename: 2.07_0.80_sulfane--dimethylsulfoxide 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: "2.08 sulfane ... methanol" filename: 2.08_0.80_sulfane--methanol 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: "2.09 sulfane ... N-methylacetamide" filename: 2.09_0.80_sulfane--Nmethylacetamide 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: "2.10 sulfane ... phosphoryl chloride" filename: 2.10_0.80_sulfane--POCl3 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: "2.11 sulfane ... trimethylphosphite" filename: 2.11_0.80_sulfane--trimethylphosphite 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: "2.12 hydrogenfluoride ... acetamide" filename: 2.12_0.80_hydrogenfluoride--acetamide 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: "2.13 hydrogenfluoride ... acetic acid" filename: 2.13_0.80_hydrogenfluoride--aceticacid 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: "2.14 hydrogenfluoride ... acetone" filename: 2.14_0.80_hydrogenfluoride--acetone 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: "2.15 hydrogenfluoride ... bromic acid" filename: 2.15_0.80_hydrogenfluoride--bromicacid 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: "2.16 hydrogenfluoride ... dimethylsulfone" filename: 2.16_0.80_hydrogenfluoride--dimethylsulfone 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: "2.17 hydrogenfluoride ... nitromethane" filename: 2.17_0.80_hydrogenfluoride--nitromethane 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: "2.18 hydrogenfluoride ... N-methylacetamide" filename: 2.18_0.80_hydrogenfluoride--Nmethylacetamide 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: "2.19 hydrogenfluoride ... phosphoric acid" filename: 2.19_0.80_hydrogenfluoride--phosphoricacid 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: "2.20 hydrogenfluoride ... sulfur dioxide" filename: 2.20_0.80_hydrogenfluoride--SO2 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: "2.21 hydrogenfluoride ... trimethylphosphate" filename: 2.21_0.80_hydrogenfluoride--trimethylphosphate 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: "2.22 hydrogenchloride ... acetamide" filename: 2.22_0.80_hydrogenchloride--acetamide 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: "2.23 hydrogenchloride ... dimethylether" filename: 2.23_0.80_hydrogenchloride--dimethylether 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: "2.24 hydrogenchloride ... dimethylsulfone" filename: 2.24_0.80_hydrogenchloride--dimethylsulfone 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: "2.25 hydrogenchloride ... dimethylsulfoxide" filename: 2.25_0.80_hydrogenchloride--dimethylsulfoxide 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: "2.26 hydrogenchloride ... methanol" filename: 2.26_0.80_hydrogenchloride--methanol 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: "2.27 hydrogenchloride ... phosphoric acid" filename: 2.27_0.80_hydrogenchloride--phosphoricacid 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: "2.28 hydrogenchloride ... phosphoryl chloride" filename: 2.28_0.80_hydrogenchloride--POCl3 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: "2.29 hydrogenchloride ... sulfur dioxide" filename: 2.29_0.80_hydrogenchloride--SO2 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: "2.30 hydrogenchloride ... trimethylphosphate" filename: 2.30_0.80_hydrogenchloride--trimethylphosphate 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: "2.31 hydrogenchloride ... water" filename: 2.31_0.80_hydrogenchloride--water 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: "2.32 hydrogenbromide ... acetone" filename: 2.32_0.80_hydrogenbromide--acetone 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: "2.33 hydrogenbromide ... chloric acid" filename: 2.33_0.80_hydrogenbromide--chloricacid 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: "2.34 hydrogenbromide ... dimethylsulfone" filename: 2.34_0.80_hydrogenbromide--dimethylsulfone 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: "2.35 hydrogenbromide ... dimethylsulfoxide" filename: 2.35_0.80_hydrogenbromide--dimethylsulfoxide 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: "2.36 hydrogenbromide ... methanol" filename: 2.36_0.80_hydrogenbromide--methanol 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: "2.37 hydrogenbromide ... N-methylacetamide" filename: 2.37_0.80_hydrogenbromide--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: "2.38 hydrogenbromide ... phosphoric acid" filename: 2.38_0.80_hydrogenbromide--phosphoricacid 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: "2.39 hydrogenbromide ... sulfur dioxide" filename: 2.39_0.80_hydrogenbromide--SO2 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: "2.40 hydrogenbromide ... trimethylphosphate" filename: 2.40_0.80_hydrogenbromide--trimethylphosphate 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: "2.41 hydrogenbromide ... water" filename: 2.41_0.80_hydrogenbromide--water 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: "2.42 hydrogeniodide ... acetic acid" filename: 2.42_0.80_hydrogeniodide--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: "2.43 hydrogeniodide ... acetone" filename: 2.43_0.80_hydrogeniodide--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: "2.44 hydrogeniodide ... bromic acid" filename: 2.44_0.80_hydrogeniodide--bromicacid 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: "2.45 hydrogeniodide ... dimethylsulfone" filename: 2.45_0.80_hydrogeniodide--dimethylsulfone 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: "2.46 hydrogeniodide ... methanol" filename: 2.46_0.80_hydrogeniodide--methanol 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: "2.47 hydrogeniodide ... N-methylacetamide" filename: 2.47_0.80_hydrogeniodide--Nmethylacetamide 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: "2.48 hydrogeniodide ... phosphoryl chloride" filename: 2.48_0.80_hydrogeniodide--POCl3 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: "2.49 hydrogeniodide ... trimethylphosphate" filename: 2.49_0.80_hydrogeniodide--trimethylphosphate 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: "2.50 hydrogeniodide ... trimethylphosphite" filename: 2.50_0.80_hydrogeniodide--trimethylphosphite 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: "2.51 hydrogeniodide ... water" filename: 2.51_0.80_hydrogeniodide--water 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: "3.01 ethyne ... phosphaalkene" filename: 3.01_0.80_ethyne--phosphaalkene 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: "3.02 ethyne ... phosphine" filename: 3.02_0.80_ethyne--phosphine 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: "3.03 ethyne ... phosphorine" filename: 3.03_0.80_ethyne--phosphorine 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: "3.04 ethyne ... trimethylphosphine" filename: 3.04_0.80_ethyne--trimethylphosphine 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: "3.05 ethyne ... trimethylphosphite" filename: 3.05_0.80_ethyne--trimethylphosphite 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: "3.06 ammonia ... phosphaalkene" filename: 3.06_0.80_ammonia--phosphaalkene 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: "3.07 ammonia ... trimethylphosphine" filename: 3.07_0.80_ammonia--trimethylphosphine 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: "3.08 ammonia ... trimethylphosphite" filename: 3.08_0.80_ammonia--trimethylphosphite 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: "3.09 methylamine ... trimethylphosphine" filename: 3.09_0.80_methylamine--trimethylphosphine 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: "3.10 N-methylacetamide ... phosphaalkene" filename: 3.10_0.80_Nmethylacetamide--phosphaalkene 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: "3.11 N-methylacetamide ... phosphaalkyne" filename: 3.11_0.80_Nmethylacetamide--phosphaalkyne 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: "3.12 N-methylacetamide ... phosphine" filename: 3.12_0.80_Nmethylacetamide--phosphine 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: "3.13 N-methylacetamide ... trimethylphosphite" filename: 3.13_0.80_Nmethylacetamide--trimethylphosphite 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: "3.14 acetic acid ... phosphine" filename: 3.14_0.80_aceticacid--phosphine 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: "3.15 methanol ... phosphaalkyne" filename: 3.15_0.80_methanol--phosphaalkyne 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: "3.16 methanol ... phosphorine" filename: 3.16_0.80_methanol--phosphorine 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: "3.17 methanol ... trimethylphosphite" filename: 3.17_0.80_methanol--trimethylphosphite 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: "3.18 acetic acid ... phosphorus" filename: 3.18_0.80_aceticacid--P4 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: "3.19 methanol ... phosphorus" filename: 3.19_0.80_methanol--P4 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: "3.20 water ... phosphorus" filename: 3.20_0.80_water--P4 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: "3.21 difluorophosphine ... phosphorus" filename: 3.21_0.80_phosphineF2--P4 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: "3.22 methanethiol ... phosphorine" filename: 3.22_0.80_methanethiol--phosphorine 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: "3.23 methanethiol ... trimethylphosphine" filename: 3.23_0.80_methanethiol--trimethylphosphine 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: "3.24 sulfane ... phosphaalkyne" filename: 3.24_0.80_sulfane--phosphaalkyne 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: "3.25 sulfane ... phosphine" filename: 3.25_0.80_sulfane--phosphine 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: "3.26 sulfane ... phosphorine" filename: 3.26_0.80_sulfane--phosphorine 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: "3.27 sulfane ... trimethylphosphine" filename: 3.27_0.80_sulfane--trimethylphosphine 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: "3.28 hydrogenfluoride ... phosphaalkene" filename: 3.28_0.80_hydrogenfluoride--phosphaalkene 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: "3.29 hydrogenfluoride ... phosphaalkyne" filename: 3.29_0.80_hydrogenfluoride--phosphaalkyne 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: "3.30 hydrogenfluoride ... phosphine" filename: 3.30_0.80_hydrogenfluoride--phosphine 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: "3.31 hydrogenfluoride ... phosphorine" filename: 3.31_0.80_hydrogenfluoride--phosphorine 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: "3.32 hydrogenfluoride ... trimethylphosphine" filename: 3.32_0.80_hydrogenfluoride--trimethylphosphine 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: "3.33 hydrogenfluoride ... trimethylphosphite" filename: 3.33_0.80_hydrogenfluoride--trimethylphosphite 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: "3.34 hydrogenchloride ... phosphaalkene" filename: 3.34_0.80_hydrogenchloride--phosphaalkene 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: "3.35 hydrogenchloride ... phosphaalkyne" filename: 3.35_0.80_hydrogenchloride--phosphaalkyne 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: "3.36 hydrogenchloride ... phosphine" filename: 3.36_0.80_hydrogenchloride--phosphine 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: "3.37 hydrogenchloride ... phosphorine" filename: 3.37_0.80_hydrogenchloride--phosphorine 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: "3.38 hydrogenchloride ... trimethylphosphine" filename: 3.38_0.80_hydrogenchloride--trimethylphosphine 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: "3.39 hydrogenchloride ... trimethylphosphite" filename: 3.39_0.80_hydrogenchloride--trimethylphosphite 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: "3.40 hydrogenchloride ... phosphorus" filename: 3.40_0.80_hydrogenchloride--P4 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: "3.41 hydrogenbromide ... phosphaalkene" filename: 3.41_0.80_hydrogenbromide--phosphaalkene 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: "3.42 hydrogenbromide ... phosphaalkyne" filename: 3.42_0.80_hydrogenbromide--phosphaalkyne 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: "3.43 hydrogenbromide ... phosphine" filename: 3.43_0.80_hydrogenbromide--phosphine 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: "3.44 hydrogenbromide ... phosphorine" filename: 3.44_0.80_hydrogenbromide--phosphorine 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: "3.45 hydrogenbromide ... trimethylphosphine" filename: 3.45_0.80_hydrogenbromide--trimethylphosphine 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: "3.46 hydrogenbromide ... trimethylphosphite" filename: 3.46_0.80_hydrogenbromide--trimethylphosphite 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: "3.47 hydrogenbromide ... phosphorus" filename: 3.47_0.80_hydrogenbromide--P4 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: "3.48 hydrogeniodide ... phosphaalkene" filename: 3.48_0.80_hydrogeniodide--phosphaalkene 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: "3.49 hydrogeniodide ... phosphaalkyne" filename: 3.49_0.80_hydrogeniodide--phosphaalkyne 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: "3.50 hydrogeniodide ... phosphine" filename: 3.50_0.80_hydrogeniodide--phosphine 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: "3.51 hydrogeniodide ... phosphorine" filename: 3.51_0.80_hydrogeniodide--phosphorine 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: "3.52 hydrogeniodide ... phosphorus" filename: 3.52_0.80_hydrogeniodide--P4 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: "4.01 ethyne ... dimethylsulfide" filename: 4.01_0.80_ethyne--dimethylsulfide 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: "4.02 ethyne ... methanethiol" filename: 4.02_0.80_ethyne--methanethiol 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: "4.03 ethyne ... sulfane" filename: 4.03_0.80_ethyne--sulfane 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: "4.04 ethyne ... tetrahydrothiophene" filename: 4.04_0.80_ethyne--tetrahydrothiophene 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: "4.05 ethyne ... thioacetone" filename: 4.05_0.80_ethyne--thioacetone 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: "4.06 methanethiol ... thioacetone" filename: 4.06_0.80_methanethiol--thioacetone 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: "4.07 phosphaalkyne ... methanethiol" filename: 4.07_0.80_phosphaalkyne--methanethiol 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: "4.08 ammonia ... dimethylsulfide" filename: 4.08_0.80_ammonia--dimethylsulfide 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: "4.09 ammonia ... tetrahydrothiophene" filename: 4.09_0.80_ammonia--tetrahydrothiophene 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: "4.10 methylamine ... dimethyldisulfide" filename: 4.10_0.80_methylamine--dimethyldisulfide 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: "4.11 methylamine ... dimethylsulfide" filename: 4.11_0.80_methylamine--dimethylsulfide 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: "4.12 methylamine ... tetrahydrothiophene" filename: 4.12_0.80_methylamine--tetrahydrothiophene 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: "4.13 N-methylacetamide ... dimethyldisulfide" filename: 4.13_0.80_Nmethylacetamide--dimethyldisulfide 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: "4.14 N-methylacetamide ... tetrahydrothiophene" filename: 4.14_0.80_Nmethylacetamide--tetrahydrothiophene 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: "4.15 acetic acid ... dimethyldisulfide" filename: 4.15_0.80_aceticacid--dimethyldisulfide 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: "4.16 acetic acid ... dimethylsulfide" filename: 4.16_0.80_aceticacid--dimethylsulfide 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: "4.17 acetic acid ... thioacetone" filename: 4.17_0.80_aceticacid--thioacetone 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: "4.18 bromic acid ... sulfane" filename: 4.18_0.80_bromicacid--sulfane 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: "4.19 methanol ... dimethyldisulfide" filename: 4.19_0.80_methanol--dimethyldisulfide 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: "4.20 methanol ... methanethiol" filename: 4.20_0.80_methanol--methanethiol 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: "4.21 water ... methanethiol" filename: 4.21_0.80_water--methanethiol 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: "4.22 methanethiol ... dimethyldisulfide" filename: 4.22_0.80_methanethiol--dimethyldisulfide 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: "4.23 methanethiol ... dimethylsulfide" filename: 4.23_0.80_methanethiol--dimethylsulfide 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: "4.24 methanethiol ... methanethiol" filename: 4.24_0.80_methanethiol--methanethiol 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: "4.25 methanethiol ... tetrahydrothiophene" filename: 4.25_0.80_methanethiol--tetrahydrothiophene 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: "4.26 sulfane ... dimethylsulfide" filename: 4.26_0.80_sulfane--dimethylsulfide 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: "4.27 sulfane ... sulfane" filename: 4.27_0.80_sulfane--sulfane 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: "4.28 sulfane ... tetrahydrothiophene" filename: 4.28_0.80_sulfane--tetrahydrothiophene 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: "4.29 hydrogenfluoride ... dimethyldisulfide" filename: 4.29_0.80_hydrogenfluoride--dimethyldisulfide 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: "4.30 hydrogenfluoride ... dimethylsulfide" filename: 4.30_0.80_hydrogenfluoride--dimethylsulfide 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: "4.31 hydrogenfluoride ... methanethiol" filename: 4.31_0.80_hydrogenfluoride--methanethiol 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: "4.32 hydrogenfluoride ... P4S3" filename: 4.32_0.80_hydrogenfluoride--P4S3 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: "4.33 hydrogenfluoride ... sulfane" filename: 4.33_0.80_hydrogenfluoride--sulfane 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: "4.34 hydrogenfluoride ... tetrahydrothiophene" filename: 4.34_0.80_hydrogenfluoride--tetrahydrothiophene 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: "4.35 hydrogenfluoride ... thioacetone" filename: 4.35_0.80_hydrogenfluoride--thioacetone 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: "4.36 hydrogenchloride ... dimethyldisulfide" filename: 4.36_0.80_hydrogenchloride--dimethyldisulfide 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: "4.37 hydrogenchloride ... dimethylsulfide" filename: 4.37_0.80_hydrogenchloride--dimethylsulfide 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: "4.38 hydrogenchloride ... methanethiol" filename: 4.38_0.80_hydrogenchloride--methanethiol 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: "4.39 hydrogenchloride ... P4S3" filename: 4.39_0.80_hydrogenchloride--P4S3 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: "4.40 hydrogenchloride ... sulfane" filename: 4.40_0.80_hydrogenchloride--sulfane 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: "4.41 hydrogenchloride ... tetrahydrothiophene" filename: 4.41_0.80_hydrogenchloride--tetrahydrothiophene 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: "4.42 hydrogenchloride ... thioacetone" filename: 4.42_0.80_hydrogenchloride--thioacetone 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: "4.43 hydrogenbromide ... dimethyldisulfide" filename: 4.43_0.80_hydrogenbromide--dimethyldisulfide 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: "4.44 hydrogenbromide ... dimethylsulfide" filename: 4.44_0.80_hydrogenbromide--dimethylsulfide 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: "4.45 hydrogenbromide ... methanethiol" filename: 4.45_0.80_hydrogenbromide--methanethiol 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: "4.46 hydrogenbromide ... P4S3" filename: 4.46_0.80_hydrogenbromide--P4S3 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: "4.47 hydrogenbromide ... sulfane" filename: 4.47_0.80_hydrogenbromide--sulfane 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: "4.48 hydrogenbromide ... thioacetone" filename: 4.48_0.80_hydrogenbromide--thioacetone 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: "4.49 hydrogeniodide ... dimethyldisulfide" filename: 4.49_0.80_hydrogeniodide--dimethyldisulfide 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: "4.50 hydrogeniodide ... dimethylsulfide" filename: 4.50_0.80_hydrogeniodide--dimethylsulfide 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: "4.51 hydrogeniodide ... methanethiol" filename: 4.51_0.80_hydrogeniodide--methanethiol 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: "4.52 hydrogeniodide ... P4S3" filename: 4.52_0.80_hydrogeniodide--P4S3 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: "4.53 hydrogeniodide ... tetrahydrothiophene" filename: 4.53_0.80_hydrogeniodide--tetrahydrothiophene 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: "4.54 hydrogeniodide ... thioacetone" filename: 4.54_0.80_hydrogeniodide--thioacetone 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: "5.01 dimethylsulfide ... difluorophosphine" filename: 5.01_0.80_dimethylsulfide--phosphineF2 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: "5.02 dimethylsulfone ... difluorophosphine" filename: 5.02_0.80_dimethylsulfone--phosphineF2 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: "5.03 dimethylsulfoxide ... difluorophosphine" filename: 5.03_0.80_dimethylsulfoxide--phosphineF2 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: "5.04 ethyne ... methylfluoride" filename: 5.04_0.80_ethyne--methylfluoride 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: "5.05 methane ... methylfluoride" filename: 5.05_0.80_methane--methylfluoride 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: "5.06 methanethiol ... methylfluoride" filename: 5.06_0.80_methanethiol--methylfluoride 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: "5.07 methanethiol ... difluorophosphine" filename: 5.07_0.80_methanethiol--phosphineF2 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: "5.08 methylcyanate ... difluorophosphine" filename: 5.08_0.80_methylcyanate--phosphineF2 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: "5.09 nitromethane ... difluorophosphine" filename: 5.09_0.80_nitromethane--phosphineF2 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: "5.10 phosphaalkene ... difluorophosphine" filename: 5.10_0.80_phosphaalkene--phosphineF2 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: "5.11 thioacetone ... difluorophosphine" filename: 5.11_0.80_thioacetone--phosphineF2 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: "5.12 trimethylphosphite ... difluorophosphine" filename: 5.12_0.80_trimethylphosphite--phosphineF2 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: "5.13 acetamide ... difluorophosphine" filename: 5.13_0.80_acetamide--phosphineF2 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: "5.14 ammonia ... methylfluoride" filename: 5.14_0.80_ammonia--methylfluoride 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: "5.15 methylamine ... methylfluoride" filename: 5.15_0.80_methylamine--methylfluoride 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: "5.16 N-methylacetamide ... fluorine" filename: 5.16_0.80_Nmethylacetamide--F2 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: "5.17 N-methylacetamide ... methylfluoride" filename: 5.17_0.80_Nmethylacetamide--methylfluoride 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: "5.18 acetic acid ... fluorine" filename: 5.18_0.80_aceticacid--F2 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: "5.19 acetic acid ... methylfluoride" filename: 5.19_0.80_aceticacid--methylfluoride 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: "5.20 acetic acid ... difluorophosphine" filename: 5.20_0.80_aceticacid--phosphineF2 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: "5.21 acetic acid ... tetrafluoromethane" filename: 5.21_0.80_aceticacid--tetraFmethane 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: "5.22 methanol ... fluorine" filename: 5.22_0.80_methanol--F2 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: "5.23 methanol ... methylfluoride" filename: 5.23_0.80_methanol--methylfluoride 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: "5.24 methanol ... tetrafluoromethane" filename: 5.24_0.80_methanol--tetraFmethane 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: "5.25 phosphoric acid ... difluorophosphine" filename: 5.25_0.80_phosphoricacid--phosphineF2 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: "5.26 water ... methylfluoride" filename: 5.26_0.80_water--methylfluoride 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: "5.27 difluorophosphine ... fluorine" filename: 5.27_0.80_phosphineF2--F2 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: "5.28 sulfane ... methylfluoride" filename: 5.28_0.80_sulfane--methylfluoride 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: "5.29 fluorine ... phosphine" filename: 5.29_0.80_F2--phosphine 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: "5.30 hydrogenfluoride ... hydrogenfluoride" filename: 5.30_0.80_hydrogenfluoride--hydrogenfluoride 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: "5.31 hydrogenfluoride ... methylfluoride" filename: 5.31_0.80_hydrogenfluoride--methylfluoride 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: "5.32 hydrogenfluoride ... difluorophosphine" filename: 5.32_0.80_hydrogenfluoride--phosphineF2 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: "5.33 hydrogenfluoride ... tetrafluoromethane" filename: 5.33_0.80_hydrogenfluoride--tetraFmethane 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: "5.34 hydrogenchloride ... hydrogenfluoride" filename: 5.34_0.80_hydrogenchloride--hydrogenfluoride 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: "5.35 hydrogenchloride ... methylfluoride" filename: 5.35_0.80_hydrogenchloride--methylfluoride 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: "5.36 hydrogenchloride ... tetrafluoromethane" filename: 5.36_0.80_hydrogenchloride--tetraFmethane 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: "5.37 hydrogenbromide ... hydrogenfluoride" filename: 5.37_0.80_hydrogenbromide--hydrogenfluoride 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: "5.38 hydrogenbromide ... methylfluoride" filename: 5.38_0.80_hydrogenbromide--methylfluoride 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: "5.39 hydrogeniodide ... fluorine" filename: 5.39_0.80_hydrogeniodide--F2 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: "5.40 hydrogeniodide ... hydrogenfluoride" filename: 5.40_0.80_hydrogeniodide--hydrogenfluoride 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: "5.41 hydrogeniodide ... methylfluoride" filename: 5.41_0.80_hydrogeniodide--methylfluoride 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: "6.01 ethyne ... methylchloride" filename: 6.01_0.80_ethyne--methylchloride 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: "6.02 ethyne ... phosphorus trichloride" filename: 6.02_0.80_ethyne--PCl3 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: "6.03 ethyne ... disulfur dichloride" filename: 6.03_0.80_ethyne--S2Cl2 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: "6.04 N-methylacetamide ... methylchloride" filename: 6.04_0.80_Nmethylacetamide--methylchloride 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: "6.05 acetic acid ... chlorine" filename: 6.05_0.80_aceticacid--Cl2 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: "6.06 acetic acid ... hydrogenchloride" filename: 6.06_0.80_aceticacid--hydrogenchloride 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: "6.07 acetic acid ... methylchloride" filename: 6.07_0.80_aceticacid--methylchloride 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: "6.08 acetic acid ... phosphorus trichloride" filename: 6.08_0.80_aceticacid--PCl3 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: "6.09 acetic acid ... disulfur dichloride" filename: 6.09_0.80_aceticacid--S2Cl2 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: "6.10 methanol ... methylchloride" filename: 6.10_0.80_methanol--methylchloride 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: "6.11 methanol ... phosphorus trichloride" filename: 6.11_0.80_methanol--PCl3 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: "6.12 water ... methylchloride" filename: 6.12_0.80_water--methylchloride 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: "6.13 water ... phosphorus trichloride" filename: 6.13_0.80_water--PCl3 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: "6.14 difluorophosphine ... chlorine" filename: 6.14_0.80_phosphineF2--Cl2 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: "6.15 sulfane ... methylchloride" filename: 6.15_0.80_sulfane--methylchloride 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: "6.16 hydrogenfluoride ... hydrogenchloride" filename: 6.16_0.80_hydrogenfluoride--hydrogenchloride 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: "6.17 hydrogenfluoride ... methylchloride" filename: 6.17_0.80_hydrogenfluoride--methylchloride 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: "6.18 hydrogenfluoride ... phosphorus trichloride" filename: 6.18_0.80_hydrogenfluoride--PCl3 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: "6.19 hydrogenfluoride ... disulfur dichloride" filename: 6.19_0.80_hydrogenfluoride--S2Cl2 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: "6.20 hydrogenchloride ... chlorine" filename: 6.20_0.80_hydrogenchloride--Cl2 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: "6.21 hydrogenchloride ... hydrogenchloride" filename: 6.21_0.80_hydrogenchloride--hydrogenchloride 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: "6.22 hydrogenchloride ... methylchloride" filename: 6.22_0.80_hydrogenchloride--methylchloride 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: "6.23 hydrogenchloride ... phosphorus trichloride" filename: 6.23_0.80_hydrogenchloride--PCl3 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: "6.24 hydrogenchloride ... disulfur dichloride" filename: 6.24_0.80_hydrogenchloride--S2Cl2 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: "6.25 hydrogenbromide ... hydrogenchloride" filename: 6.25_0.80_hydrogenbromide--hydrogenchloride 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: "6.26 hydrogenbromide ... methylchloride" filename: 6.26_0.80_hydrogenbromide--methylchloride 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: "6.27 hydrogenbromide ... phosphorus trichloride" filename: 6.27_0.80_hydrogenbromide--PCl3 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: "6.28 hydrogenbromide ... disulfur dichloride" filename: 6.28_0.80_hydrogenbromide--S2Cl2 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: "6.29 hydrogeniodide ... chlorine" filename: 6.29_0.80_hydrogeniodide--Cl2 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: "6.30 hydrogeniodide ... methylchloride" filename: 6.30_0.80_hydrogeniodide--methylchloride 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: "6.31 hydrogeniodide ... phosphorus trichloride" filename: 6.31_0.80_hydrogeniodide--PCl3 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: "6.32 hydrogeniodide ... disulfur dichloride" filename: 6.32_0.80_hydrogeniodide--S2Cl2 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: "7.01 N-methylacetamide ... methylbromide" filename: 7.01_0.80_Nmethylacetamide--methylbromide 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: "7.02 acetic acid ... bromine" filename: 7.02_0.80_aceticacid--Br2 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: "7.03 acetic acid ... hydrogenbromide" filename: 7.03_0.80_aceticacid--hydrogenbromide 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: "7.04 acetic acid ... methylbromide" filename: 7.04_0.80_aceticacid--methylbromide 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: "7.05 methanol ... methylbromide" filename: 7.05_0.80_methanol--methylbromide 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: "7.06 water ... methylbromide" filename: 7.06_0.80_water--methylbromide 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: "7.07 difluorophosphine ... bromine" filename: 7.07_0.80_phosphineF2--Br2 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: "7.08 sulfane ... methylbromide" filename: 7.08_0.80_sulfane--methylbromide 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: "7.09 hydrogenfluoride ... hydrogenbromide" filename: 7.09_0.80_hydrogenfluoride--hydrogenbromide 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: "7.10 hydrogenfluoride ... methylbromide" filename: 7.10_0.80_hydrogenfluoride--methylbromide 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: "7.11 hydrogenchloride ... hydrogenbromide" filename: 7.11_0.80_hydrogenchloride--hydrogenbromide 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: "7.12 hydrogenchloride ... methylbromide" filename: 7.12_0.80_hydrogenchloride--methylbromide 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: "7.13 hydrogenbromide ... hydrogenbromide" filename: 7.13_0.80_hydrogenbromide--hydrogenbromide 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: "7.14 hydrogenbromide ... methylbromide" filename: 7.14_0.80_hydrogenbromide--methylbromide 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: "7.15 hydrogeniodide ... bromine" filename: 7.15_0.80_hydrogeniodide--Br2 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: "7.16 hydrogeniodide ... hydrogenbromide" filename: 7.16_0.80_hydrogeniodide--hydrogenbromide 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: "7.33 ethyne ... methylbromide" filename: 7.33_0.80_ethyne--methylbromide 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: "8.01 ethyne ... iodine" filename: 8.01_0.80_ethyne--I2 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: "8.02 acetic acid ... iodine" filename: 8.02_0.80_aceticacid--I2 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: "8.03 acetic acid ... methyliodide" filename: 8.03_0.80_aceticacid--methyliodide 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: "8.04 chloric acid ... hydrogeniodide" filename: 8.04_0.80_chloricacid--hydrogeniodide 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: "8.05 methanol ... iodine" filename: 8.05_0.80_methanol--I2 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: "8.06 phosphoric acid ... hydrogeniodide" filename: 8.06_0.80_phosphoricacid--hydrogeniodide 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: "8.07 water ... methyliodide" filename: 8.07_0.80_water--methyliodide 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: "8.08 water ... iodine" filename: 8.08_0.80_water--I2 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: "8.09 difluorophosphine ... iodine" filename: 8.09_0.80_phosphineF2--I2 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: "8.10 hydrogenfluoride ... hydrogeniodide" filename: 8.10_0.80_hydrogenfluoride--hydrogeniodide 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: "8.11 hydrogenfluoride ... iodine" filename: 8.11_0.80_hydrogenfluoride--I2 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: "8.12 hydrogenfluoride ... methyliodide" filename: 8.12_0.80_hydrogenfluoride--methyliodide 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: "8.13 hydrogenchloride ... hydrogeniodide" filename: 8.13_0.80_hydrogenchloride--hydrogeniodide 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: "8.14 hydrogenchloride ... iodine" filename: 8.14_0.80_hydrogenchloride--I2 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: "8.15 hydrogenchloride ... methyliodide" filename: 8.15_0.80_hydrogenchloride--methyliodide 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: "8.16 hydrogenbromide ... iodine" filename: 8.16_0.80_hydrogenbromide--I2 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: "8.17 hydrogenbromide ... methyliodide" filename: 8.17_0.80_hydrogenbromide--methyliodide 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: "8.18 hydrogeniodide ... iodine" filename: 8.18_0.80_hydrogeniodide--I2 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: "8.19 hydrogeniodide ... methyliodide" filename: 8.19_0.80_hydrogeniodide--methyliodide 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 ] #=============================================================================== # 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": - [ 3.7195, 2.2040, 1.2080, 0.5673, 0.1654, -0.0785, -0.2196, -0.3361, -0.2473, -0.1040 ] - [ 6.5519, 4.0680, 2.4318, 1.3713, 0.6960, 0.2750, 0.0193, -0.2517, -0.2219, -0.0956 ] - [ 6.3568, 3.8351, 2.1790, 1.1126, 0.4417, 0.0318, -0.2087, -0.4276, -0.3290, -0.1380 ] - [ 7.7847, 5.0890, 3.2344, 1.9770, 1.1382, 0.5887, 0.2360, -0.1938, -0.2284, -0.0987 ] - [ 4.5034, 2.3081, 0.8127, -0.1787, -0.8103, -1.1882, -1.3906, -1.4420, -1.0234, -0.4399 ] - [ 7.0490, 4.1541, 2.1416, 0.7699, -0.1401, -0.7204, -1.0685, -1.3450, -1.0135, -0.4393 ] - [ 7.2906, 4.2255, 2.1120, 0.6870, -0.2454, -0.8297, -1.1721, -1.4187, -1.0593, -0.4768 ] - [ 8.3388, 5.2889, 3.0931, 1.5373, 0.4573, -0.2716, -0.7441, -1.2558, -1.0310, -0.4426 ] - [ 4.3149, 1.9991, 0.4119, -0.6451, -1.3195, -1.7207, -1.9300, -1.9350, -1.3704, -0.5906 ] - [ 5.7375, 3.0626, 1.1837, -0.1065, -0.9646, -1.5083, -1.8259, -2.0047, -1.4803, -0.6420 ] - [ 5.4102, 2.9585, 1.3053, 0.2191, -0.4693, -0.8821, -1.1078, -1.2035, -0.8447, -0.3498 ] - [ 5.9331, 3.1077, 1.1914, -0.0771, -0.8879, -1.3798, -1.6531, -1.7787, -1.3072, -0.5608 ] - [ 5.8617, 3.1001, 1.1686, -0.1490, -1.0178, -1.5623, -1.8755, -2.0340, -1.4930, -0.6600 ] - [ 6.9984, 4.1539, 2.0938, 0.6276, -0.3915, -1.0764, -1.5135, -1.9267, -1.5117, -0.6496 ] - 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[ 4.7118, ~, ~, ~, -1.0045, ~, ~, ~, ~, ~ ] - [ 2.9787, ~, ~, ~, 0.3205, ~, ~, ~, ~, ~ ] - [ 3.9914, ~, ~, ~, -1.4957, ~, ~, ~, ~, ~ ] - [ 4.0804, 2.5742, 1.5643, 0.8870, 0.4341, 0.1337, -0.0621, -0.2997, -0.2738, -0.1052 ] - [ 2.0892, ~, ~, ~, -4.6346, ~, ~, ~, ~, ~ ] - [ 3.5729, ~, ~, ~, -4.5271, ~, ~, ~, ~, ~ ] - [ 3.4524, ~, ~, ~, -0.4378, ~, ~, ~, ~, ~ ] - [ 2.9490, ~, ~, ~, 0.2980, ~, ~, ~, ~, ~ ] - [ 2.6518, ~, ~, ~, -2.3273, ~, ~, ~, ~, ~ ] - [ 4.1739, ~, ~, ~, 0.4717, ~, ~, ~, ~, ~ ] - [ 5.2737, ~, ~, ~, -2.4513, ~, ~, ~, ~, ~ ] - [ 2.3106, ~, ~, ~, -2.5454, ~, ~, ~, ~, ~ ] - [ 3.5618, 2.0445, 1.1658, 0.6618, 0.3752, 0.2136, 0.1232, 0.0299, 0.0112, 0.0058 ] - [ 4.1211, ~, ~, ~, -0.4919, ~, ~, ~, ~, ~ ] - [ 0.8479, ~, ~, ~, -3.5822, ~, ~, ~, ~, ~ ] - [ 0.7519, ~, ~, ~, -3.8327, ~, ~, ~, ~, ~ ] - [ 0.2071, ~, ~, ~, -5.0051, ~, ~, ~, ~, ~ ] - [ 1.8182, ~, ~, ~, -2.5270, ~, ~, ~, ~, ~ ] - [ 2.6859, ~, ~, ~, -0.3425, ~, ~, ~, ~, ~ ] - [ 2.4343, ~, ~, ~, -1.6315, ~, ~, ~, ~, ~ ] - [ 3.1170, ~, ~, ~, -1.9350, ~, ~, ~, ~, ~ ] - [ 3.2886, ~, ~, ~, 0.3084, ~, ~, ~, ~, ~ ] - [ 2.7160, ~, ~, ~, -1.0983, ~, ~, ~, ~, ~ ] - [ 3.7509, ~, ~, ~, -1.1670, ~, ~, ~, ~, ~ ] - [ 2.6518, ~, ~, ~, 0.3584, ~, ~, ~, ~, ~ ] - [ 3.0188, ~, ~, ~, -0.4847, ~, ~, ~, ~, ~ ] - [ 4.5437, ~, ~, ~, -0.2975, ~, ~, ~, ~, ~ ] - [ 6.4852, ~, ~, ~, -0.3562, ~, ~, ~, ~, ~ ] - [ 6.4822, ~, ~, ~, 1.1723, ~, ~, ~, ~, ~ ] - [ 7.2809, ~, ~, ~, 1.1567, ~, ~, ~, ~, ~ ] - [ 8.9409, ~, ~, ~, -0.1841, ~, ~, ~, ~, ~ ] - [ 11.0725, ~, ~, ~, 0.4253, ~, ~, ~, ~, ~ ] - [ 5.7144, ~, ~, ~, -0.3315, ~, ~, ~, ~, ~ ] - [ 6.4977, ~, ~, ~, -0.9906, ~, ~, ~, ~, ~ ] - [ 5.8209, ~, ~, ~, 0.3298, ~, ~, ~, ~, ~ ] - [ 6.8249, ~, ~, ~, 0.1265, ~, ~, ~, ~, ~ ] - [ 7.0701, ~, ~, ~, -1.0822, ~, ~, ~, ~, ~ ] - [ 8.1679, ~, ~, ~, 1.2978, ~, ~, ~, ~, ~ ] - [ 5.8154, ~, ~, ~, -1.6045, ~, ~, ~, ~, ~ ] - [ 7.2282, ~, ~, ~, 0.7040, ~, ~, ~, ~, ~ ] - [ 7.7693, 4.2810, 2.2252, 1.0428, 0.3827, 0.0289, -0.1487, -0.2497, -0.1482, -0.0461 ] - [ 7.4411, ~, ~, ~, 0.1029, ~, ~, ~, ~, ~ ] - [ 4.9368, ~, ~, ~, -1.4857, ~, ~, ~, ~, ~ ] - [ 5.2574, ~, ~, ~, -2.8385, ~, ~, ~, ~, ~ ] - [ 5.9913, ~, ~, ~, -0.2934, ~, ~, ~, ~, ~ ] - [ 6.0753, ~, ~, ~, -0.8823, ~, ~, ~, ~, ~ ] - [ 6.3909, ~, ~, ~, 0.6511, ~, ~, ~, ~, ~ ] - [ 5.6316, ~, ~, ~, -0.1643, ~, ~, ~, ~, ~ ] - [ 7.4442, ~, ~, ~, -0.5571, ~, ~, ~, ~, ~ ] - [ 7.6717, ~, ~, ~, 1.1387, ~, ~, ~, ~, ~ ] - [ 8.6191, ~, ~, ~, 0.7874, ~, ~, ~, ~, ~ ] - [ 5.7508, ~, ~, ~, 0.1669, ~, ~, ~, ~, ~ ] - [ 7.9878, ~, ~, ~, 0.0701, ~, ~, ~, ~, ~ ] - [ 8.2049, ~, ~, ~, 1.5161, ~, ~, ~, ~, ~ ] - [ 8.4833, ~, ~, ~, 1.5904, ~, ~, ~, ~, ~ ] - [ 7.0953, ~, ~, ~, 1.1271, ~, ~, ~, ~, ~ ] - [ 8.7369, ~, ~, ~, 0.8236, ~, ~, ~, ~, ~ ] - [ 9.0237, ~, ~, ~, 1.9278, ~, ~, ~, ~, ~ ] - [ 9.0033, ~, ~, ~, 2.0085, ~, ~, ~, ~, ~ ] - [ 10.3179, ~, ~, ~, 0.0576, ~, ~, ~, ~, ~ ] - [ 11.5938, ~, ~, ~, -0.4871, ~, ~, ~, ~, ~ ] - [ 6.5122, ~, ~, ~, -0.4126, ~, ~, ~, ~, ~ ] - [ 7.2816, ~, ~, ~, -0.5114, ~, ~, ~, ~, ~ ] - [ 8.0877, ~, ~, ~, -0.9554, ~, ~, ~, ~, ~ ] - [ 6.6298, ~, ~, ~, -1.4960, ~, ~, ~, ~, ~ ] - [ 7.2693, 4.9420, 3.3862, 2.3473, 1.6522, 1.1846, 0.8672, 0.3869, 0.1392, 0.0261 ] - [ 8.3266, ~, ~, ~, 0.2098, ~, ~, ~, ~, ~ ] - [ 5.7269, ~, ~, ~, -1.1751, ~, ~, ~, ~, ~ ] - [ 6.1423, ~, ~, ~, -2.5016, ~, ~, ~, ~, ~ ] - [ 6.4240, ~, ~, ~, 0.0457, ~, ~, ~, ~, ~ ] - [ 8.3871, ~, ~, ~, -0.3620, ~, ~, ~, ~, ~ ] - [ 6.5798, ~, ~, ~, 0.3680, ~, ~, ~, ~, ~ ] - [ 8.9566, ~, ~, ~, 0.2408, ~, ~, ~, ~, ~ ] - [ 8.2734, ~, ~, ~, 1.3290, ~, ~, ~, ~, ~ ] - [ 6.6827, ~, ~, ~, 0.7113, ~, ~, ~, ~, ~ ] - [ 7.4159, ~, ~, ~, -0.2480, ~, ~, ~, ~, ~ ] - [ 7.1172, ~, ~, ~, 0.9278, ~, ~, ~, ~, ~ ] - [ 12.6299, ~, ~, ~, -0.8550, ~, ~, ~, ~, ~ ] - [ 10.1014, ~, ~, ~, -0.0248, ~, ~, ~, ~, ~ ] - [ 9.6940, ~, ~, ~, -0.3602, ~, ~, ~, ~, ~ ] - [ 9.8775, ~, ~, ~, 1.2865, ~, ~, ~, ~, ~ ] - [ 12.2111, ~, ~, ~, 0.4680, ~, ~, ~, ~, ~ ] - [ 8.0417, ~, ~, ~, -1.1679, ~, ~, ~, ~, ~ ] - [ 8.9772, ~, ~, ~, 0.6804, ~, ~, ~, ~, ~ ] - [ 10.5251, 7.1746, 4.9198, 3.4048, 2.3866, 1.7001, 1.2344, 0.5373, 0.1926, 0.0410 ] - [ 7.2129, ~, ~, ~, -0.7320, ~, ~, ~, ~, ~ ] - [ 7.8488, ~, ~, ~, -0.1808, ~, ~, ~, ~, ~ ] - [ 7.8832, ~, ~, ~, -1.8120, ~, ~, ~, ~, ~ ] - [ 7.9988, ~, ~, ~, 0.4111, ~, ~, ~, ~, ~ ] - [ 9.4020, ~, ~, ~, 1.0755, ~, ~, ~, ~, ~ ] - [ 10.2253, ~, ~, ~, 0.1244, ~, ~, ~, ~, ~ ] - [ 9.9862, ~, ~, ~, 1.4501, ~, ~, ~, ~, ~ ] - [ 10.9701, ~, ~, ~, 0.7192, ~, ~, ~, ~, ~ ] - [ 10.7380, ~, ~, ~, 1.8617, ~, ~, ~, ~, ~ ] - [ 12.0646, ~, ~, ~, 1.5522, ~, ~, ~, ~, ~ ] # MP2 correlation energies "corr_MP2/aDZ": - [ -2.3541, -1.8821, -1.5142, -1.2244, -0.9938, -0.8091, -0.6603, -0.3632, -0.1402, -0.0266 ] - [ -4.7635, -3.8568, -3.1316, -2.5497, -2.0814, -1.7035, -1.3976, -0.7847, -0.3196, -0.0689 ] - [ -4.9607, -4.0141, -3.2605, -2.6585, -2.1756, -1.7868, -1.4726, -0.8422, -0.3583, -0.0859 ] - [ -6.4995, -5.3402, -4.3971, -3.6300, -3.0053, -2.4953, -2.0781, -1.2219, -0.5358, -0.1297 ] - [ -4.1115, -3.4068, -2.8206, -2.3391, -1.9454, -1.6230, -1.3578, -0.8035, -0.3427, -0.0705 ] - [ -6.8875, -5.8110, -4.8948, -4.1236, -3.4781, -2.9388, -2.4880, -1.5265, -0.7007, -0.1745 ] - [ -7.8442, -6.6480, -5.6313, -4.7730, -4.0507, -3.4435, -2.9327, -1.8335, -0.8747, -0.2392 ] - [ -9.2950, -8.0328, -6.9105, -5.9318, -5.0888, -4.3677, -3.7529, -2.4032, -1.1864, -0.3387 ] - [ -4.0211, -3.3495, -2.7796, -2.3053, -1.9151, -1.5951, -1.3320, -0.7840, -0.3275, -0.0589 ] - [ -6.1245, -5.2155, -4.4186, -3.7347, -3.1557, -2.6689, -2.2609, -1.3895, -0.6369, -0.1539 ] - [ -5.1801, -4.2803, -3.5341, -2.9184, -2.4117, -1.9954, -1.6534, -0.9500, -0.3904, -0.0745 ] - [ -5.6726, -4.6478, -3.8186, -3.1468, -2.6006, -2.1546, -1.7890, -1.0349, -0.4278, -0.0813 ] - [ -6.4466, -5.5069, -4.6824, -3.9729, -3.3697, -2.8605, -2.4319, -1.5133, -0.7180, -0.1938 ] - [ -8.5917, -7.5363, -6.5545, -5.6702, -4.8908, -4.2134, -3.6295, -2.3324, -1.1487, -0.3206 ] - [ -1.2790, -1.2556, -1.1844, -1.0838, -0.9685, -0.8488, -0.7322, -0.4363, -0.1454, 0.0504 ] - [ -1.5512, -1.6092, -1.5958, -1.5320, -1.4358, -1.3214, -1.1993, -0.8491, -0.4325, -0.0718 ] - [ -0.4033, -0.3293, -0.2466, -0.1631, -0.0842, -0.0130, 0.0491, 0.1829, 0.2691, 0.2282 ] - [ -2.1310, -1.8398, -1.5709, -1.3276, -1.1113, -0.9218, -0.7575, -0.3925, -0.0747, 0.0975 ] - [ -2.7954, -2.6205, -2.4185, -2.2060, -1.9949, -1.7928, -1.6039, -1.1319, -0.6241, -0.1997 ] - [ -1.6565, -1.7227, -1.7204, -1.6681, -1.5822, -1.4762, -1.3603, -1.0124, -0.5624, -0.1428 ] - [ -2.0209, -2.2098, -2.2963, -2.3026, -2.2494, -2.1546, -2.0330, -1.6079, -0.9733, -0.2950 ] - [ -4.3382, -4.1235, -3.8167, -3.4618, -3.0917, -2.7290, -2.3881, -1.5547, -0.7371, -0.1447 ] - [ -4.8426, -5.0477, -5.0648, -4.9342, -4.6971, -4.3904, -4.0452, -2.9864, -1.6504, -0.4722 ] - [ -4.4056, -3.8911, -3.3845, -2.9101, -2.4802, -2.0993, -1.7671, -1.0281, -0.3869, -0.0177 ] - [ -4.5433, -3.8751, -3.2776, -2.7566, -2.3099, -1.9310, -1.6121, -0.9351, -0.3703, -0.0375 ] - [ -6.9546, -6.1921, -5.4592, -4.7805, -4.1676, -3.6237, -3.1466, -2.0606, -1.0378, -0.3044 ] - [ -5.9324, -5.9536, -5.7921, -5.4998, -5.1246, -4.7060, -4.2738, -3.0685, -1.6701, -0.5032 ] - [ -5.3705, -5.3493, -5.1485, -4.8253, -4.4301, -4.0030, -3.5732, -2.4306, -1.2168, -0.2954 ] - [ -5.9580, -5.3173, -4.6687, -4.0508, -3.4845, -2.9788, -2.5352, -1.5395, -0.6578, -0.1113 ] - [ -5.4845, -4.6610, -3.9296, -3.2967, -2.7582, -2.3051, -1.9263, -1.1301, -0.4718, -0.0787 ] - [ -8.8694, -7.9114, -6.9789, -6.1092, -5.3215, -4.6215, -4.0077, -2.6139, -1.3116, -0.3851 ] - [ -6.0288, -6.2649, -6.2327, -5.9956, -5.6194, -5.1615, -4.6681, -3.2582, -1.6719, -0.4413 ] - [ -7.6569, -6.7406, -5.8528, -5.0346, -4.3044, -3.6663, -3.1163, -1.9090, -0.8568, -0.1919 ] - [ -7.2315, -6.0396, -5.0383, -4.2054, -3.5157, -2.9452, -2.4729, -1.4831, -0.6586, -0.1519 ] - [ -5.1633, -4.1509, -3.3366, -2.6803, -2.1505, -1.7223, -1.3762, -0.6899, -0.1997, 0.0147 ] - [ -5.5116, -4.6843, -3.9873, -3.4001, -2.9038, -2.4829, -2.1245, -1.3344, -0.6218, -0.1458 ] - [ -5.2276, -4.3828, -3.6799, -3.0952, -2.6079, -2.2006, -1.8591, -1.1274, -0.5004, -0.1094 ] - [ -4.6287, -3.9435, -3.3473, -2.8376, -2.4061, -2.0425, -1.7363, -1.0733, -0.4849, -0.0982 ] - [ -4.1548, -3.4972, -2.9411, -2.4753, -2.0865, -1.7619, -1.4899, -0.9053, -0.3981, -0.0795 ] - 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[ -14.3735, ~, ~, ~, -7.5061, ~, ~, ~, ~, ~ ] - [ -8.4446, ~, ~, ~, -3.8787, ~, ~, ~, ~, ~ ] - [ -11.9722, ~, ~, ~, -6.5605, ~, ~, ~, ~, ~ ] - [ -17.0747, ~, ~, ~, -9.0929, ~, ~, ~, ~, ~ ] - [ -18.8605, ~, ~, ~, -11.0666, ~, ~, ~, ~, ~ ] - [ -14.0301, ~, ~, ~, -7.0953, ~, ~, ~, ~, ~ ] - [ -17.1681, ~, ~, ~, -8.7363, ~, ~, ~, ~, ~ ] - [ -20.6098, ~, ~, ~, -13.0171, ~, ~, ~, ~, ~ ] - [ -13.6193, -11.7232, -10.0007, -8.4784, -7.1588, -6.0301, -5.0736, -3.0249, -1.3116, -0.2890 ] - [ -7.8322, ~, ~, ~, -3.5849, ~, ~, ~, ~, ~ ] - [ -7.8998, ~, ~, ~, -3.5336, ~, ~, ~, ~, ~ ] - [ -9.0895, ~, ~, ~, -3.9770, ~, ~, ~, ~, ~ ] - [ -3.1360, ~, ~, ~, -1.3302, ~, ~, ~, ~, ~ ] - [ -2.9006, ~, ~, ~, -1.1647, ~, ~, ~, ~, ~ ] - [ -4.8381, ~, ~, ~, -2.3332, ~, ~, ~, ~, ~ ] - [ -10.3617, ~, ~, ~, -4.7748, ~, ~, ~, ~, ~ ] - [ -6.8640, ~, ~, ~, -3.1972, ~, ~, ~, ~, ~ ] - [ -6.6090, ~, ~, ~, -2.5587, ~, ~, ~, ~, ~ ] - [ -13.5535, ~, ~, ~, -6.9988, ~, ~, ~, ~, ~ ] - [ -9.5169, ~, ~, ~, -4.5115, ~, ~, ~, ~, ~ ] - [ -11.5362, ~, ~, ~, -5.8084, ~, ~, ~, ~, ~ ] - [ -8.2143, ~, ~, ~, -3.5985, ~, ~, ~, ~, ~ ] - [ -3.7789, ~, ~, ~, -1.6038, ~, ~, ~, ~, ~ ] - [ -5.0268, ~, ~, ~, -2.2498, ~, ~, ~, ~, ~ ] - [ -2.5394, ~, ~, ~, -1.1782, ~, ~, ~, ~, ~ ] - [ -5.2375, ~, ~, ~, -2.6153, ~, ~, ~, ~, ~ ] - [ -4.3215, -3.6601, -3.0972, -2.6198, -2.2162, -1.8759, -1.5898, -0.9782, -0.4576, -0.1235 ] - [ -4.2848, ~, ~, ~, -2.1106, ~, ~, ~, ~, ~ ] - [ -6.5867, ~, ~, ~, -3.0271, ~, ~, ~, ~, ~ ] - [ -3.2089, ~, ~, ~, -1.4976, ~, ~, ~, ~, ~ ] - [ -2.3559, ~, ~, ~, -1.0690, ~, ~, ~, ~, ~ ] - [ -3.6095, ~, ~, ~, -1.7073, ~, ~, ~, ~, ~ ] - [ -3.3621, ~, ~, ~, -1.5060, ~, ~, ~, ~, ~ ] - [ -6.6325, ~, ~, ~, -3.3336, ~, ~, ~, ~, ~ ] - [ -3.2992, ~, ~, ~, -1.5095, ~, ~, ~, ~, ~ ] - [ -2.5868, -2.0149, -1.5723, -1.2288, -0.9624, -0.7557, -0.5953, -0.2984, -0.1047, -0.0186 ] - [ -4.4946, ~, ~, ~, -1.9392, ~, ~, ~, ~, ~ ] - [ -1.3097, ~, ~, ~, -0.6283, ~, ~, ~, ~, ~ ] - [ -1.4592, ~, ~, ~, -0.7110, ~, ~, ~, ~, ~ ] - [ -1.9292, ~, ~, ~, -1.0747, ~, ~, ~, ~, ~ ] - [ -1.6573, ~, ~, ~, -0.8185, ~, ~, ~, ~, ~ ] - [ -1.6564, ~, ~, ~, -0.8008, ~, ~, ~, ~, ~ ] - [ -2.9410, ~, ~, ~, -1.2615, ~, ~, ~, ~, ~ ] - [ -4.7263, ~, ~, ~, -2.2625, ~, ~, ~, ~, ~ ] - [ -2.8565, ~, ~, ~, -1.2008, ~, ~, ~, ~, ~ ] - [ -3.2966, ~, ~, ~, -1.3890, ~, ~, ~, ~, ~ ] - [ -5.5461, ~, ~, ~, -2.6075, ~, ~, ~, ~, ~ ] - [ -2.4419, ~, ~, ~, -0.9417, ~, ~, ~, ~, ~ ] - [ -3.3263, ~, ~, ~, -1.3469, ~, ~, ~, ~, ~ ] - [ -5.9671, ~, ~, ~, -2.6830, ~, ~, ~, ~, ~ ] - [ -5.8486, ~, ~, ~, -2.1940, ~, ~, ~, ~, ~ ] - [ -6.4034, ~, ~, ~, -2.9489, ~, ~, ~, ~, ~ ] - [ -7.2766, ~, ~, ~, -3.3389, ~, ~, ~, ~, ~ ] - [ -9.4268, ~, ~, ~, -4.2429, ~, ~, ~, ~, ~ ] - [ -11.0805, ~, ~, ~, -5.2789, ~, ~, ~, ~, ~ ] - [ -5.0768, ~, ~, ~, -2.1892, ~, ~, ~, ~, ~ ] - [ -6.2392, ~, ~, ~, -2.7445, ~, ~, ~, ~, ~ ] - [ -6.0505, ~, ~, ~, -2.9630, ~, ~, ~, ~, ~ ] - [ -6.7829, ~, ~, ~, -3.2582, ~, ~, ~, ~, ~ ] - [ -7.0289, ~, ~, ~, -3.0400, ~, ~, ~, ~, ~ ] - [ -8.5177, ~, ~, ~, -4.1359, ~, ~, ~, ~, ~ ] - [ -5.5866, ~, ~, ~, -2.2319, ~, ~, ~, ~, ~ ] - [ -6.2491, ~, ~, ~, -2.6383, ~, ~, ~, ~, ~ ] - [ -5.8773, -4.4970, -3.4541, -2.6655, -2.0672, -1.6116, -1.2635, -0.6318, -0.2268, -0.0443 ] - [ -7.1692, ~, ~, ~, -2.8817, ~, ~, ~, ~, ~ ] - [ -3.8973, ~, ~, ~, -1.5682, ~, ~, ~, ~, ~ ] - [ -4.9635, ~, ~, ~, -2.1691, ~, ~, ~, ~, ~ ] - [ -4.7717, ~, ~, ~, -2.2428, ~, ~, ~, ~, ~ ] - [ -4.8670, ~, ~, ~, -2.3030, ~, ~, ~, ~, ~ ] - [ -5.8935, ~, ~, ~, -2.4590, ~, ~, ~, ~, ~ ] - [ -5.2327, ~, ~, ~, -2.1189, ~, ~, ~, ~, ~ ] - [ -8.0182, ~, ~, ~, -3.5566, ~, ~, ~, ~, ~ ] - [ -7.9779, ~, ~, ~, -3.7974, ~, ~, ~, ~, ~ ] - [ -9.4787, ~, ~, ~, -4.5128, ~, ~, ~, ~, ~ ] - [ -5.7210, ~, ~, ~, -2.3227, ~, ~, ~, ~, ~ ] - [ -9.1796, ~, ~, ~, -4.1115, ~, ~, ~, ~, ~ ] - [ -9.1563, ~, ~, ~, -4.3608, ~, ~, ~, ~, ~ ] - [ -9.9164, ~, ~, ~, -4.9160, ~, ~, ~, ~, ~ ] - [ -7.4442, ~, ~, ~, -3.0391, ~, ~, ~, ~, ~ ] - [ -9.9613, ~, ~, ~, -4.3609, ~, ~, ~, ~, ~ ] - [ -10.3157, ~, ~, ~, -4.8615, ~, ~, ~, ~, ~ ] - [ -10.8795, ~, ~, ~, -5.3683, ~, ~, ~, ~, ~ ] - [ -10.6630, ~, ~, ~, -4.6618, ~, ~, ~, ~, ~ ] - [ -13.6361, ~, ~, ~, -6.4967, ~, ~, ~, ~, ~ ] - [ -6.6263, ~, ~, ~, -2.8005, ~, ~, ~, ~, ~ ] - [ -7.0149, ~, ~, ~, -3.0504, ~, ~, ~, ~, ~ ] - [ -7.8670, ~, ~, ~, -3.2997, ~, ~, ~, ~, ~ ] - [ -6.0903, ~, ~, ~, -2.3323, ~, ~, ~, ~, ~ ] - [ -7.0716, -5.5618, -4.3887, -3.4754, -2.7630, -2.2062, -1.7699, -0.9427, -0.3680, -0.0800 ] - [ -7.9067, ~, ~, ~, -3.1254, ~, ~, ~, ~, ~ ] - [ -4.5483, ~, ~, ~, -1.7386, ~, ~, ~, ~, ~ ] - [ -5.6351, ~, ~, ~, -2.3148, ~, ~, ~, ~, ~ ] - [ -5.9770, ~, ~, ~, -2.3797, ~, ~, ~, ~, ~ ] - [ -8.8196, ~, ~, ~, -3.8152, ~, ~, ~, ~, ~ ] - [ -6.5644, ~, ~, ~, -2.6487, ~, ~, ~, ~, ~ ] - [ -10.1008, ~, ~, ~, -4.4568, ~, ~, ~, ~, ~ ] - [ -8.9783, ~, ~, ~, -3.7589, ~, ~, ~, ~, ~ ] - [ -6.7703, ~, ~, ~, -2.6970, ~, ~, ~, ~, ~ ] - [ -6.5538, ~, ~, ~, -2.3615, ~, ~, ~, ~, ~ ] - [ -6.3334, ~, ~, ~, -2.5183, ~, ~, ~, ~, ~ ] - [ -14.2869, ~, ~, ~, -6.6318, ~, ~, ~, ~, ~ ] - [ -9.7068, ~, ~, ~, -4.1650, ~, ~, ~, ~, ~ ] - [ -9.8351, ~, ~, ~, -3.9604, ~, ~, ~, ~, ~ ] - [ -9.2038, ~, ~, ~, -3.9279, ~, ~, ~, ~, ~ ] - [ -11.8730, ~, ~, ~, -4.9717, ~, ~, ~, ~, ~ ] - [ -6.7108, ~, ~, ~, -2.4725, ~, ~, ~, ~, ~ ] - [ -6.8919, ~, ~, ~, -2.4947, ~, ~, ~, ~, ~ ] - [ -9.2404, -7.3445, -5.8455, -4.6617, -3.7265, -2.9873, -2.4029, -1.2823, -0.4976, -0.1063 ] - [ -5.2701, ~, ~, ~, -1.9005, ~, ~, ~, ~, ~ ] - [ -5.5325, ~, ~, ~, -2.1310, ~, ~, ~, ~, ~ ] - [ -6.4207, ~, ~, ~, -2.5111, ~, ~, ~, ~, ~ ] - [ -6.9922, ~, ~, ~, -2.7259, ~, ~, ~, ~, ~ ] - [ -8.6544, ~, ~, ~, -3.6444, ~, ~, ~, ~, ~ ] - [ -9.9182, ~, ~, ~, -4.1791, ~, ~, ~, ~, ~ ] - [ -10.0687, ~, ~, ~, -4.3216, ~, ~, ~, ~, ~ ] - [ -11.4905, ~, ~, ~, -4.9811, ~, ~, ~, ~, ~ ] - [ -11.4511, ~, ~, ~, -4.9074, ~, ~, ~, ~, ~ ] - [ -12.8965, ~, ~, ~, -5.6003, ~, ~, ~, ~, ~ ] # MP2 correlation energy spin components "corr_MP2_os/aDZ": - [ -0.9300, -0.7462, -0.6032, -0.4902, -0.3997, -0.3263, -0.2665, -0.1447, -0.0515, -0.0061 ] - [ -2.1437, -1.7448, -1.4237, -1.1643, -0.9539, -0.7828, -0.6434, -0.3610, -0.1445, -0.0288 ] - [ -2.2375, -1.8169, -1.4808, -1.2110, -0.9935, -0.8173, -0.6741, -0.3843, -0.1603, -0.0358 ] - [ -2.9630, -2.4459, -2.0229, -1.6771, -1.3938, -1.1612, -0.9698, -0.5730, -0.2507, -0.0590 ] - [ -1.5672, -1.3077, -1.0890, -0.9083, -0.7600, -0.6381, -0.5370, -0.3208, -0.1327, -0.0202 ] - [ -2.8989, -2.4663, -2.0925, -1.7746, -1.5064, -1.2808, -1.0907, -0.6784, -0.3125, -0.0738 ] - [ -3.4750, -2.9673, -2.5307, -2.1587, -1.8429, -1.5752, -1.3481, -0.8518, -0.4078, -0.1086 ] - [ -4.0063, -3.4962, -3.0321, -2.6214, -2.2639, -1.9557, -1.6910, -1.1015, -0.5537, -0.1582 ] - [ -1.4047, -1.1778, -0.9805, -0.8146, -0.6779, -0.5657, -0.4734, -0.2780, -0.1077, -0.0075 ] - [ -2.3515, -2.0246, -1.7290, -1.4707, -1.2497, -1.0627, -0.9051, -0.5636, -0.2577, -0.0555 ] - [ -2.1095, -1.7574, -1.4602, -1.2113, -1.0039, -0.8317, -0.6889, -0.3911, -0.1514, -0.0202 ] - [ -2.4072, -1.9615, -1.5998, -1.3067, -1.0687, -0.8748, -0.7163, -0.3923, -0.1394, -0.0106 ] - [ -2.6316, -2.2733, -1.9504, -1.6677, -1.4244, -1.2170, -1.0410, -0.6576, -0.3144, -0.0810 ] - [ -3.4685, -3.0883, -2.7165, -2.3713, -2.0613, -1.7883, -1.5508, -1.0151, -0.5098, -0.1414 ] - [ 0.6927, 0.5167, 0.3909, 0.3029, 0.2424, 0.2014, 0.1738, 0.1331, 0.1101, 0.0966 ] - [ 0.6733, 0.4386, 0.2677, 0.1470, 0.0645, 0.0104, -0.0235, -0.0566, -0.0330, 0.0294 ] - [ 0.9462, 0.8137, 0.7099, 0.6282, 0.5630, 0.5103, 0.4672, 0.3763, 0.2867, 0.1758 ] - [ -0.2025, -0.1877, -0.1636, -0.1344, -0.1034, -0.0727, -0.0437, 0.0292, 0.1001, 0.1240 ] - [ -0.4036, -0.4782, -0.5144, -0.5237, -0.5151, -0.4952, -0.4686, -0.3756, -0.2365, -0.0858 ] - [ 0.3951, 0.1713, 0.0091, -0.1039, -0.1790, -0.2255, -0.2513, -0.2549, -0.1729, -0.0381 ] - [ 0.5284, 0.2101, -0.0275, -0.1983, -0.3152, -0.3900, -0.4330, -0.4461, -0.3230, -0.0979 ] - [ -0.6674, -0.7831, -0.8189, -0.8013, -0.7510, -0.6830, -0.6083, -0.3995, -0.1755, -0.0006 ] - [ -0.3311, -0.7167, -0.9737, -1.1239, -1.1907, -1.1959, -1.1584, -0.9264, -0.5321, -0.1363 ] - [ -1.0864, -1.0190, -0.9225, -0.8141, -0.7047, -0.6006, -0.5051, -0.2796, -0.0734, 0.0376 ] - [ -1.5100, -1.3019, -1.1058, -0.9288, -0.7735, -0.6396, -0.5254, -0.2793, -0.0717, 0.0399 ] - 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[ -6.8945, ~, ~, ~, -3.1019, ~, ~, ~, ~, ~ ] - [ -4.2167, ~, ~, ~, -1.8395, ~, ~, ~, ~, ~ ] - [ -3.1252, ~, ~, ~, -1.2958, ~, ~, ~, ~, ~ ] - [ -1.7264, ~, ~, ~, -0.6758, ~, ~, ~, ~, ~ ] - [ -4.5118, ~, ~, ~, -2.0677, ~, ~, ~, ~, ~ ] - [ -2.7526, ~, ~, ~, -1.1694, ~, ~, ~, ~, ~ ] - [ -5.9991, ~, ~, ~, -2.8477, ~, ~, ~, ~, ~ ] - [ -5.2816, ~, ~, ~, -2.5140, ~, ~, ~, ~, ~ ] - [ -3.0022, ~, ~, ~, -1.2388, ~, ~, ~, ~, ~ ] - [ -4.0882, ~, ~, ~, -1.8795, ~, ~, ~, ~, ~ ] - [ -5.1194, ~, ~, ~, -2.3371, ~, ~, ~, ~, ~ ] - [ -4.8831, ~, ~, ~, -2.1501, ~, ~, ~, ~, ~ ] - [ -5.4854, ~, ~, ~, -2.5357, ~, ~, ~, ~, ~ ] - [ -6.8171, ~, ~, ~, -3.1475, ~, ~, ~, ~, ~ ] - [ -7.4222, ~, ~, ~, -3.6266, ~, ~, ~, ~, ~ ] - [ -4.9071, ~, ~, ~, -2.3407, ~, ~, ~, ~, ~ ] - [ -6.3286, ~, ~, ~, -3.1647, ~, ~, ~, ~, ~ ] - [ -4.6548, ~, ~, ~, -2.0931, ~, ~, ~, ~, ~ ] - [ -5.1379, ~, ~, ~, -2.5199, ~, ~, ~, ~, ~ ] - [ -4.9077, ~, ~, ~, -2.2503, ~, ~, ~, ~, ~ ] - [ -4.1386, ~, ~, ~, -1.8968, ~, ~, ~, ~, ~ ] - [ -3.3270, ~, ~, ~, -1.4777, ~, ~, ~, ~, ~ ] - [ -6.2632, ~, ~, ~, -2.6843, ~, ~, ~, ~, ~ ] - [ -6.3542, ~, ~, ~, -2.8956, ~, ~, ~, ~, ~ ] - [ -5.3139, ~, ~, ~, -2.3631, ~, ~, ~, ~, ~ ] - [ -6.5995, ~, ~, ~, -3.1662, ~, ~, ~, ~, ~ ] - [ -5.6762, ~, ~, ~, -2.6027, ~, ~, ~, ~, ~ ] - [ -2.6817, ~, ~, ~, -1.0904, ~, ~, ~, ~, ~ ] - [ -6.4088, ~, ~, ~, -3.0670, ~, ~, ~, ~, ~ ] - [ -3.1038, ~, ~, ~, -1.5152, ~, ~, ~, ~, ~ ] - [ -3.5384, ~, ~, ~, -1.8096, ~, ~, ~, ~, ~ ] - [ -3.1488, ~, ~, ~, -1.5225, ~, ~, ~, ~, ~ ] - [ -2.9662, ~, ~, ~, -1.5493, ~, ~, ~, ~, ~ ] - [ -2.6772, ~, ~, ~, -1.2039, ~, ~, ~, ~, ~ ] - [ -3.8398, ~, ~, ~, -2.0484, ~, ~, ~, ~, ~ ] - [ -3.2627, ~, ~, ~, -1.6240, ~, ~, ~, ~, ~ ] - [ -5.5631, ~, ~, ~, -2.7865, ~, ~, ~, ~, ~ ] - [ -6.6811, ~, ~, ~, -3.5827, ~, ~, ~, ~, ~ ] - [ -5.2588, ~, ~, ~, -2.6143, ~, ~, ~, ~, ~ ] - [ -5.8504, ~, ~, ~, -3.0655, ~, ~, ~, ~, ~ ] - [ -3.7828, ~, ~, ~, -1.7270, ~, ~, ~, ~, ~ ] - [ -7.2910, ~, ~, ~, -4.0714, ~, ~, ~, ~, ~ ] - [ -5.4655, ~, ~, ~, -2.8579, ~, ~, ~, ~, ~ ] - [ -6.7996, ~, ~, ~, -3.4929, ~, ~, ~, ~, ~ ] - [ -8.2637, ~, ~, ~, -4.7022, ~, ~, ~, ~, ~ ] - [ -6.3436, ~, ~, ~, -3.2478, ~, ~, ~, ~, ~ ] - [ -7.0525, ~, ~, ~, -3.6836, ~, ~, ~, ~, ~ ] - [ -4.3635, ~, ~, ~, -2.0189, ~, ~, ~, ~, ~ ] - [ -6.5920, ~, ~, ~, -3.6163, ~, ~, ~, ~, ~ ] - [ -8.7978, ~, ~, ~, -4.6413, ~, ~, ~, ~, ~ ] - [ -10.0635, ~, ~, ~, -5.8497, ~, ~, ~, ~, ~ ] - [ -7.3351, ~, ~, ~, -3.6923, ~, ~, ~, ~, ~ ] - [ -8.3460, ~, ~, ~, -4.2514, ~, ~, ~, ~, ~ ] - [ -11.0851, ~, ~, ~, -6.9135, ~, ~, ~, ~, ~ ] - [ -7.3057, -6.2658, -5.3320, -4.5145, -3.8109, -3.2123, -2.7071, -1.6291, -0.7268, -0.1753 ] - [ -3.8798, ~, ~, ~, -1.8063, ~, ~, ~, ~, ~ ] - [ -4.3357, ~, ~, ~, -2.0463, ~, ~, ~, ~, ~ ] - [ -5.0286, ~, ~, ~, -2.3461, ~, ~, ~, ~, ~ ] - [ -1.7906, ~, ~, ~, -0.7798, ~, ~, ~, ~, ~ ] - [ -1.4405, ~, ~, ~, -0.5850, ~, ~, ~, ~, ~ ] - [ -2.4480, ~, ~, ~, -1.1978, ~, ~, ~, ~, ~ ] - [ -5.1650, ~, ~, ~, -2.4421, ~, ~, ~, ~, ~ ] - [ -3.6613, ~, ~, ~, -1.7958, ~, ~, ~, ~, ~ ] - [ -3.6919, ~, ~, ~, -1.5280, ~, ~, ~, ~, ~ ] - [ -6.8965, ~, ~, ~, -3.5967, ~, ~, ~, ~, ~ ] - [ -4.8961, ~, ~, ~, -2.3867, ~, ~, ~, ~, ~ ] - [ -5.6840, ~, ~, ~, -2.9088, ~, ~, ~, ~, ~ ] - [ -4.6156, ~, ~, ~, -2.1557, ~, ~, ~, ~, ~ ] - [ -1.9989, ~, ~, ~, -0.8617, ~, ~, ~, ~, ~ ] - [ -2.5919, ~, ~, ~, -1.1695, ~, ~, ~, ~, ~ ] - [ -1.2705, ~, ~, ~, -0.5776, ~, ~, ~, ~, ~ ] - [ -2.7841, ~, ~, ~, -1.3943, ~, ~, ~, ~, ~ ] - [ -2.1348, -1.7936, -1.5072, -1.2674, -1.0667, -0.8992, -0.7593, -0.4634, -0.2145, -0.0565 ] - [ -2.7529, ~, ~, ~, -1.3653, ~, ~, ~, ~, ~ ] - [ -3.9312, ~, ~, ~, -1.8941, ~, ~, ~, ~, ~ ] - [ -1.8216, ~, ~, ~, -0.8426, ~, ~, ~, ~, ~ ] - [ -1.2150, ~, ~, ~, -0.5338, ~, ~, ~, ~, ~ ] - [ -2.0716, ~, ~, ~, -0.9788, ~, ~, ~, ~, ~ ] - [ -1.7343, ~, ~, ~, -0.7680, ~, ~, ~, ~, ~ ] - [ -3.6617, ~, ~, ~, -1.8555, ~, ~, ~, ~, ~ ] - [ -1.9167, ~, ~, ~, -0.8851, ~, ~, ~, ~, ~ ] - [ -1.3367, -1.0365, -0.8058, -0.6281, -0.4910, -0.3852, -0.3034, -0.1527, -0.0543, -0.0100 ] - [ -2.3251, ~, ~, ~, -1.0162, ~, ~, ~, ~, ~ ] - [ -1.1416, ~, ~, ~, -0.5428, ~, ~, ~, ~, ~ ] - [ -1.2025, ~, ~, ~, -0.5778, ~, ~, ~, ~, ~ ] - [ -1.5458, ~, ~, ~, -0.8193, ~, ~, ~, ~, ~ ] - [ -1.2495, ~, ~, ~, -0.5979, ~, ~, ~, ~, ~ ] - [ -1.0143, ~, ~, ~, -0.4610, ~, ~, ~, ~, ~ ] - [ -1.7542, ~, ~, ~, -0.7625, ~, ~, ~, ~, ~ ] - [ -2.7129, ~, ~, ~, -1.2960, ~, ~, ~, ~, ~ ] - [ -1.4576, ~, ~, ~, -0.6098, ~, ~, ~, ~, ~ ] - [ -1.9015, ~, ~, ~, -0.8104, ~, ~, ~, ~, ~ ] - [ -3.0825, ~, ~, ~, -1.4464, ~, ~, ~, ~, ~ ] - [ -1.2141, ~, ~, ~, -0.4625, ~, ~, ~, ~, ~ ] - [ -1.8336, ~, ~, ~, -0.7525, ~, ~, ~, ~, ~ ] - [ -3.1802, ~, ~, ~, -1.4325, ~, ~, ~, ~, ~ ] - [ -2.9649, ~, ~, ~, -1.1620, ~, ~, ~, ~, ~ ] - [ -3.0663, ~, ~, ~, -1.4274, ~, ~, ~, ~, ~ ] - [ -3.5052, ~, ~, ~, -1.6268, ~, ~, ~, ~, ~ ] - [ -4.6861, ~, ~, ~, -2.1533, ~, ~, ~, ~, ~ ] - [ -5.6393, ~, ~, ~, -2.7582, ~, ~, ~, ~, ~ ] - [ -2.5783, ~, ~, ~, -1.1195, ~, ~, ~, ~, ~ ] - [ -3.1853, ~, ~, ~, -1.4187, ~, ~, ~, ~, ~ ] - [ -2.9947, ~, ~, ~, -1.4667, ~, ~, ~, ~, ~ ] - [ -3.3982, ~, ~, ~, -1.6363, ~, ~, ~, ~, ~ ] - [ -3.6463, ~, ~, ~, -1.6075, ~, ~, ~, ~, ~ ] - [ -4.1284, ~, ~, ~, -2.0215, ~, ~, ~, ~, ~ ] - [ -2.9091, ~, ~, ~, -1.2103, ~, ~, ~, ~, ~ ] - [ -3.0900, ~, ~, ~, -1.3126, ~, ~, ~, ~, ~ ] - [ -2.9369, -2.2493, -1.7297, -1.3368, -1.0389, -0.8121, -0.6386, -0.3227, -0.1178, -0.0236 ] - [ -3.5663, ~, ~, ~, -1.4642, ~, ~, ~, ~, ~ ] - [ -2.0571, ~, ~, ~, -0.8562, ~, ~, ~, ~, ~ ] - [ -2.7184, ~, ~, ~, -1.2372, ~, ~, ~, ~, ~ ] - [ -2.4376, ~, ~, ~, -1.1491, ~, ~, ~, ~, ~ ] - [ -2.5407, ~, ~, ~, -1.2136, ~, ~, ~, ~, ~ ] - [ -2.9494, ~, ~, ~, -1.2311, ~, ~, ~, ~, ~ ] - [ -2.6690, ~, ~, ~, -1.0953, ~, ~, ~, ~, ~ ] - [ -4.1717, ~, ~, ~, -1.8729, ~, ~, ~, ~, ~ ] - [ -3.9398, ~, ~, ~, -1.8725, ~, ~, ~, ~, ~ ] - [ -4.7474, ~, ~, ~, -2.2677, ~, ~, ~, ~, ~ ] - [ -2.9210, ~, ~, ~, -1.1940, ~, ~, ~, ~, ~ ] - [ -4.7738, ~, ~, ~, -2.1471, ~, ~, ~, ~, ~ ] - [ -4.5098, ~, ~, ~, -2.1409, ~, ~, ~, ~, ~ ] - [ -4.9351, ~, ~, ~, -2.4348, ~, ~, ~, ~, ~ ] - [ -3.6666, ~, ~, ~, -1.4966, ~, ~, ~, ~, ~ ] - [ -5.1180, ~, ~, ~, -2.2391, ~, ~, ~, ~, ~ ] - [ -5.0169, ~, ~, ~, -2.3622, ~, ~, ~, ~, ~ ] - [ -5.3462, ~, ~, ~, -2.6285, ~, ~, ~, ~, ~ ] - [ -5.2564, ~, ~, ~, -2.3540, ~, ~, ~, ~, ~ ] - [ -6.9431, ~, ~, ~, -3.4037, ~, ~, ~, ~, ~ ] - [ -3.2992, ~, ~, ~, -1.4180, ~, ~, ~, ~, ~ ] - [ -3.4969, ~, ~, ~, -1.5396, ~, ~, ~, ~, ~ ] - [ -4.0404, ~, ~, ~, -1.7372, ~, ~, ~, ~, ~ ] - [ -3.1439, ~, ~, ~, -1.2647, ~, ~, ~, ~, ~ ] - [ -3.4831, -2.7241, -2.1391, -1.6876, -1.3382, -1.0668, -0.8552, -0.4559, -0.1787, -0.0390 ] - [ -3.9165, ~, ~, ~, -1.5854, ~, ~, ~, ~, ~ ] - [ -2.3074, ~, ~, ~, -0.9178, ~, ~, ~, ~, ~ ] - [ -2.9738, ~, ~, ~, -1.2881, ~, ~, ~, ~, ~ ] - [ -2.9965, ~, ~, ~, -1.2116, ~, ~, ~, ~, ~ ] - [ -4.5224, ~, ~, ~, -1.9910, ~, ~, ~, ~, ~ ] - [ -3.3105, ~, ~, ~, -1.3463, ~, ~, ~, ~, ~ ] - [ -5.1990, ~, ~, ~, -2.3132, ~, ~, ~, ~, ~ ] - [ -4.4194, ~, ~, ~, -1.8499, ~, ~, ~, ~, ~ ] - [ -3.3882, ~, ~, ~, -1.3546, ~, ~, ~, ~, ~ ] - [ -3.2794, ~, ~, ~, -1.2418, ~, ~, ~, ~, ~ ] - [ -3.0152, ~, ~, ~, -1.2250, ~, ~, ~, ~, ~ ] - [ -7.3360, ~, ~, ~, -3.5116, ~, ~, ~, ~, ~ ] - [ -4.7580, ~, ~, ~, -2.0827, ~, ~, ~, ~, ~ ] - [ -4.9886, ~, ~, ~, -2.0594, ~, ~, ~, ~, ~ ] - [ -4.4341, ~, ~, ~, -1.9161, ~, ~, ~, ~, ~ ] - [ -5.8288, ~, ~, ~, -2.4817, ~, ~, ~, ~, ~ ] - [ -3.4460, ~, ~, ~, -1.3264, ~, ~, ~, ~, ~ ] - [ -3.2930, ~, ~, ~, -1.2189, ~, ~, ~, ~, ~ ] - [ -4.5391, -3.5914, -2.8459, -2.2608, -1.8019, -1.4415, -1.1581, -0.6180, -0.2406, -0.0515 ] - [ -2.5765, ~, ~, ~, -0.9717, ~, ~, ~, ~, ~ ] - [ -2.6906, ~, ~, ~, -1.0685, ~, ~, ~, ~, ~ ] - [ -3.2492, ~, ~, ~, -1.3460, ~, ~, ~, ~, ~ ] - [ -3.4406, ~, ~, ~, -1.3657, ~, ~, ~, ~, ~ ] - [ -4.2216, ~, ~, ~, -1.7958, ~, ~, ~, ~, ~ ] - [ -4.9831, ~, ~, ~, -2.1454, ~, ~, ~, ~, ~ ] - [ -4.9437, ~, ~, ~, -2.1316, ~, ~, ~, ~, ~ ] - [ -5.8181, ~, ~, ~, -2.5533, ~, ~, ~, ~, ~ ] - [ -5.6079, ~, ~, ~, -2.4063, ~, ~, ~, ~, ~ ] - [ -6.5251, ~, ~, ~, -2.8428, ~, ~, ~, ~, ~ ] # CCSD(T) correlation energies and its components "corr_CCSD(T)/aDZ": - [ -2.1282, -1.7348, -1.4200, -1.1652, -0.9569, -0.7858, -0.6448, -0.3544, -0.1304, -0.0201 ] - [ -4.3001, -3.5288, -2.8987, -2.3832, -1.9609, -1.6144, -1.3303, -0.7494, -0.3001, -0.0600 ] - 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[ -6.3926, -5.3550, -4.4749, -3.7330, -3.1093, -2.5855, -2.1462, -1.2182, -0.4758, -0.0885 ] "corr_CCSD/aDZ": - [ -1.7635, -1.4363, -1.1749, -0.9636, -0.7911, -0.6493, -0.5326, -0.2920, -0.1064, -0.0154 ] - [ -3.6427, -2.9898, -2.4561, -2.0193, -1.6612, -1.3675, -1.1265, -0.6340, -0.2532, -0.0500 ] - [ -3.5588, -2.9154, -2.3924, -1.9664, -1.6187, -1.3344, -1.1015, -0.6258, -0.2562, -0.0544 ] - [ -4.7994, -3.9997, -3.3345, -2.7824, -2.3244, -1.9444, -1.6289, -0.9671, -0.4218, -0.0972 ] - [ -2.6196, -2.2146, -1.8685, -1.5773, -1.3334, -1.1287, -0.9558, -0.5765, -0.2384, -0.0359 ] - [ -4.6910, -4.0242, -3.4427, -2.9422, -2.5142, -2.1492, -1.8377, -1.1498, -0.5274, -0.1205 ] - [ -5.1259, -4.4152, -3.7952, -3.2587, -2.7965, -2.3994, -2.0586, -1.3019, -0.6136, -0.1524 ] - [ -6.0768, -5.3404, -4.6682, -4.0682, -3.5400, -3.0784, -2.6767, -1.7618, -0.8871, -0.2467 ] - [ -2.4143, -2.0521, -1.7345, -1.4634, -1.2352, -1.0437, -0.8823, -0.5294, -0.2115, -0.0210 ] - [ -3.7752, -3.2769, -2.8256, -2.4278, -2.0830, -1.7865, -1.5324, -0.9668, -0.4438, -0.0935 ] - 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[ -3.9494, ~, ~, ~, -1.5577, ~, ~, ~, ~, ~ ] - [ -4.9331, ~, ~, ~, -2.1249, ~, ~, ~, ~, ~ ] - [ -5.5777, ~, ~, ~, -2.3738, ~, ~, ~, ~, ~ ] - [ -5.5831, ~, ~, ~, -2.4512, ~, ~, ~, ~, ~ ] - [ -6.3166, ~, ~, ~, -2.7799, ~, ~, ~, ~, ~ ] - [ -6.1115, ~, ~, ~, -2.6997, ~, ~, ~, ~, ~ ] - [ -6.8412, ~, ~, ~, -3.0588, ~, ~, ~, ~, ~ ] # MP3 correlation, counterpoise-corrected # Turbomole, RI-MP3 on full SCF "corr_MP3/haTZ": - [ ~, ~, ~, ~, -1.0723, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.0654, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.0012, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.8491, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.8967, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.2342, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.3448, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.3923, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.9566, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.9897, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.0521, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.4664, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.8597, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.2612, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.3805, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.7878, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -0.9694, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.0214, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.2584, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.8030, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.5190, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.8740, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.0366, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.1925, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.6686, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.5901, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.8822, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.4949, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.5950, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.8508, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.2287, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.8467, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.8320, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.7701, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.3819, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.7934, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.4607, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.4727, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.1351, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.3994, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.4359, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.9369, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.5194, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.4099, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.5899, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.6966, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.9246, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -0.9723, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.8235, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.5105, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -0.7677, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.1162, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.4650, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -0.5655, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.2843, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.7344, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.1151, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.2489, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.2548, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.4543, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.3376, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.0004, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.0834, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.7570, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.6737, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.9179, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.9084, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.7572, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.3539, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.8990, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.4320, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.4943, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.1986, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.3575, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.8808, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.5386, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.9451, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.1916, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.8701, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.9812, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.0649, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.6821, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.6175, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.6374, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.7786, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.5448, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -0.8275, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.7323, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.2056, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.6671, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.0048, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.3688, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.2354, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.2469, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -5.2348, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.8970, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.1674, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.7262, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.4828, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.8848, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.7408, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.9602, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.1063, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.2601, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.6265, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.1291, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.5187, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.1061, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.5108, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.4912, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.2766, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.3057, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.4394, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.8101, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.1755, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.3512, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.6043, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.8316, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.8399, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.8010, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.0205, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.2221, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.3638, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.4977, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.3744, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.4889, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.1141, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.2927, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.5225, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.1688, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.2554, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.8386, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.9559, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.2319, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.1134, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.0793, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.9742, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.5757, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.8308, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -0.9446, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.8390, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.5473, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.8751, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.5040, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.9196, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.8173, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.6703, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.3348, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.9069, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.6316, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -5.4769, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.2127, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.3289, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.6589, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.4434, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.3119, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.8041, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.0760, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.8678, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.2142, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.5451, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.4592, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.6888, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.5942, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.2641, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.8280, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.1192, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.8150, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.1011, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.4838, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.4270, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -1.6787, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.4130, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.3401, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.2504, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.5548, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.1930, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.8688, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.2779, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.0696, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -5.3503, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.8489, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.0048, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -2.4510, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -3.9388, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -5.2567, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -6.1761, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.1589, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -4.1874, ~, ~, ~, ~, ~ ] - [ ~, ~, ~, ~, -7.0251, ~, ~, ~, ~, ~ ] - 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