--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: NCIA_SH250x10 references: "10.26434/chemrxiv-2022-x72mz": "K. Kriz, J. Rezac, ChemRxiv preprint, 2022" text: "Sigma-hole interactions, 10-point dissociation curves" method_geometry: B3LYP-D3(BJ)/def2-QZVP minimum + scaling of closest contact distance along interaction coordinate method_energy: | First point and equlibrium geometry - composite CCSD(T)/CBS, CP-corrected, Helgaker extrapolation, frozen core: HF/aug-cc-pV5Z dMP2/aug-cc-pVQZ -> aug-cc-pV5Z dCCSD(T)/heavy-aug-cc-PVTZ Other points: same scheme with HF/aug-cc-pVQZ + dMP2/aug-cc-pVTZ -> aug-cc-pVQZ + dCCSD(T)/aug-cc-PVDZ, rescaled to the higher level units: kcal/mol groups_by: by elements present in the system groups: - Cl - Br - I - S - Se - P - As 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: 1.1.01 trifluorochloromethane ... benzene 0.80 curve: 1.1.01 curve_name: trifluorochloromethane ... benzene curve_x: 0.80 shortname: 1.1.01_0.80_trifluorochloromethane--benzene geometry: NCIA_SH250x10:1.1.01_080 reference_value: 2.610 group: Cl tags: "Cl-C,scaling=0.80,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.1.01 trifluorochloromethane ... benzene 0.85 curve: 1.1.01 curve_name: trifluorochloromethane ... benzene curve_x: 0.85 shortname: 1.1.01_0.85_trifluorochloromethane--benzene geometry: NCIA_SH250x10:1.1.01_085 reference_value: -0.357 group: Cl tags: "Cl-C,scaling=0.85,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.1.01 trifluorochloromethane ... benzene 0.90 curve: 1.1.01 curve_name: trifluorochloromethane ... benzene curve_x: 0.90 shortname: 1.1.01_0.90_trifluorochloromethane--benzene geometry: NCIA_SH250x10:1.1.01_090 reference_value: -1.809 group: Cl tags: "Cl-C,scaling=0.90,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.1.01 trifluorochloromethane ... benzene 0.95 curve: 1.1.01 curve_name: trifluorochloromethane ... benzene curve_x: 0.95 shortname: 1.1.01_0.95_trifluorochloromethane--benzene geometry: NCIA_SH250x10:1.1.01_095 reference_value: -2.387 group: Cl tags: "Cl-C,scaling=0.95,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.1.01 trifluorochloromethane ... benzene 1.00 curve: 1.1.01 curve_name: trifluorochloromethane ... benzene curve_x: 1.00 shortname: 1.1.01_1.00_trifluorochloromethane--benzene geometry: NCIA_SH250x10:1.1.01_100 reference_value: -2.489 group: Cl tags: "Cl-C,scaling=1.00,equilibrium,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.1.01 trifluorochloromethane ... benzene 1.05 curve: 1.1.01 curve_name: trifluorochloromethane ... benzene curve_x: 1.05 shortname: 1.1.01_1.05_trifluorochloromethane--benzene geometry: NCIA_SH250x10:1.1.01_105 reference_value: -2.352 group: Cl tags: "Cl-C,scaling=1.05,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.1.01 trifluorochloromethane ... benzene 1.10 curve: 1.1.01 curve_name: trifluorochloromethane ... benzene curve_x: 1.10 shortname: 1.1.01_1.10_trifluorochloromethane--benzene geometry: NCIA_SH250x10:1.1.01_110 reference_value: -2.111 group: Cl tags: "Cl-C,scaling=1.10,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.1.01 trifluorochloromethane ... benzene 1.25 curve: 1.1.01 curve_name: trifluorochloromethane ... benzene curve_x: 1.25 shortname: 1.1.01_1.25_trifluorochloromethane--benzene geometry: NCIA_SH250x10:1.1.01_125 reference_value: -1.344 group: Cl tags: "Cl-C,scaling=1.25,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.1.01 trifluorochloromethane ... benzene 1.50 curve: 1.1.01 curve_name: trifluorochloromethane ... benzene curve_x: 1.50 shortname: 1.1.01_1.50_trifluorochloromethane--benzene geometry: NCIA_SH250x10:1.1.01_150 reference_value: -0.592 group: Cl tags: "Cl-C,scaling=1.50,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.1.01 trifluorochloromethane ... benzene 2.00 curve: 1.1.01 curve_name: trifluorochloromethane ... benzene curve_x: 2.00 shortname: 1.1.01_2.00_trifluorochloromethane--benzene geometry: NCIA_SH250x10:1.1.01_200 reference_value: -0.152 group: Cl tags: "Cl-C,scaling=2.00,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.1.02 chlorine ... benzene 0.80 curve: 1.1.02 curve_name: chlorine ... benzene curve_x: 0.80 shortname: 1.1.02_0.80_chlorine--benzene geometry: NCIA_SH250x10:1.1.02_080 reference_value: 4.383 group: Cl tags: "Cl-C,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.1.02 chlorine ... benzene 0.85 curve: 1.1.02 curve_name: chlorine ... benzene curve_x: 0.85 shortname: 1.1.02_0.85_chlorine--benzene geometry: NCIA_SH250x10:1.1.02_085 reference_value: 0.516 group: Cl tags: "Cl-C,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.1.02 chlorine ... benzene 0.90 curve: 1.1.02 curve_name: chlorine ... benzene curve_x: 0.90 shortname: 1.1.02_0.90_chlorine--benzene geometry: NCIA_SH250x10:1.1.02_090 reference_value: -1.601 group: Cl tags: "Cl-C,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.1.02 chlorine ... benzene 0.95 curve: 1.1.02 curve_name: chlorine ... benzene curve_x: 0.95 shortname: 1.1.02_0.95_chlorine--benzene geometry: NCIA_SH250x10:1.1.02_095 reference_value: -2.618 group: Cl tags: "Cl-C,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.1.02 chlorine ... benzene 1.00 curve: 1.1.02 curve_name: chlorine ... benzene curve_x: 1.00 shortname: 1.1.02_1.00_chlorine--benzene geometry: NCIA_SH250x10:1.1.02_100 reference_value: -2.976 group: Cl tags: "Cl-C,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.1.02 chlorine ... benzene 1.05 curve: 1.1.02 curve_name: chlorine ... benzene curve_x: 1.05 shortname: 1.1.02_1.05_chlorine--benzene geometry: NCIA_SH250x10:1.1.02_105 reference_value: -2.961 group: Cl tags: "Cl-C,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.1.02 chlorine ... benzene 1.10 curve: 1.1.02 curve_name: chlorine ... benzene curve_x: 1.10 shortname: 1.1.02_1.10_chlorine--benzene geometry: NCIA_SH250x10:1.1.02_110 reference_value: -2.753 group: Cl tags: "Cl-C,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.1.02 chlorine ... benzene 1.25 curve: 1.1.02 curve_name: chlorine ... benzene curve_x: 1.25 shortname: 1.1.02_1.25_chlorine--benzene geometry: NCIA_SH250x10:1.1.02_125 reference_value: -1.850 group: Cl tags: "Cl-C,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.1.02 chlorine ... benzene 1.50 curve: 1.1.02 curve_name: chlorine ... benzene curve_x: 1.50 shortname: 1.1.02_1.50_chlorine--benzene geometry: NCIA_SH250x10:1.1.02_150 reference_value: -0.821 group: Cl tags: "Cl-C,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.1.02 chlorine ... benzene 2.00 curve: 1.1.02 curve_name: chlorine ... benzene curve_x: 2.00 shortname: 1.1.02_2.00_chlorine--benzene geometry: NCIA_SH250x10:1.1.02_200 reference_value: -0.197 group: Cl tags: "Cl-C,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.01 chlorine ... acetonitrile 0.80 curve: 1.2.01 curve_name: chlorine ... acetonitrile curve_x: 0.80 shortname: 1.2.01_0.80_chlorine--acetonitrile geometry: NCIA_SH250x10:1.2.01_080 reference_value: 3.299 group: Cl tags: "Cl-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.01 chlorine ... acetonitrile 0.85 curve: 1.2.01 curve_name: chlorine ... acetonitrile curve_x: 0.85 shortname: 1.2.01_0.85_chlorine--acetonitrile geometry: NCIA_SH250x10:1.2.01_085 reference_value: -0.139 group: Cl tags: "Cl-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.01 chlorine ... acetonitrile 0.90 curve: 1.2.01 curve_name: chlorine ... acetonitrile curve_x: 0.90 shortname: 1.2.01_0.90_chlorine--acetonitrile geometry: NCIA_SH250x10:1.2.01_090 reference_value: -2.068 group: Cl tags: "Cl-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.01 chlorine ... acetonitrile 0.95 curve: 1.2.01 curve_name: chlorine ... acetonitrile curve_x: 0.95 shortname: 1.2.01_0.95_chlorine--acetonitrile geometry: NCIA_SH250x10:1.2.01_095 reference_value: -3.007 group: Cl tags: "Cl-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.01 chlorine ... acetonitrile 1.00 curve: 1.2.01 curve_name: chlorine ... acetonitrile curve_x: 1.00 shortname: 1.2.01_1.00_chlorine--acetonitrile geometry: NCIA_SH250x10:1.2.01_100 reference_value: -3.336 group: Cl tags: "Cl-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.01 chlorine ... acetonitrile 1.05 curve: 1.2.01 curve_name: chlorine ... acetonitrile curve_x: 1.05 shortname: 1.2.01_1.05_chlorine--acetonitrile geometry: NCIA_SH250x10:1.2.01_105 reference_value: -3.310 group: Cl tags: "Cl-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.01 chlorine ... acetonitrile 1.10 curve: 1.2.01 curve_name: chlorine ... acetonitrile curve_x: 1.10 shortname: 1.2.01_1.10_chlorine--acetonitrile geometry: NCIA_SH250x10:1.2.01_110 reference_value: -3.098 group: Cl tags: "Cl-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.01 chlorine ... acetonitrile 1.25 curve: 1.2.01 curve_name: chlorine ... acetonitrile curve_x: 1.25 shortname: 1.2.01_1.25_chlorine--acetonitrile geometry: NCIA_SH250x10:1.2.01_125 reference_value: -2.170 group: Cl tags: "Cl-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.01 chlorine ... acetonitrile 1.50 curve: 1.2.01 curve_name: chlorine ... acetonitrile curve_x: 1.50 shortname: 1.2.01_1.50_chlorine--acetonitrile geometry: NCIA_SH250x10:1.2.01_150 reference_value: -1.067 group: Cl tags: "Cl-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.01 chlorine ... acetonitrile 2.00 curve: 1.2.01 curve_name: chlorine ... acetonitrile curve_x: 2.00 shortname: 1.2.01_2.00_chlorine--acetonitrile geometry: NCIA_SH250x10:1.2.01_200 reference_value: -0.327 group: Cl tags: "Cl-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.02 trifluorochloromethane ... pyrazine 0.80 curve: 1.2.02 curve_name: trifluorochloromethane ... pyrazine curve_x: 0.80 shortname: 1.2.02_0.80_trifluorochloromethane--pyrazine geometry: NCIA_SH250x10:1.2.02_080 reference_value: 3.010 group: Cl tags: "Cl-N,scaling=0.80,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.02 trifluorochloromethane ... pyrazine 0.85 curve: 1.2.02 curve_name: trifluorochloromethane ... pyrazine curve_x: 0.85 shortname: 1.2.02_0.85_trifluorochloromethane--pyrazine geometry: NCIA_SH250x10:1.2.02_085 reference_value: -0.244 group: Cl tags: "Cl-N,scaling=0.85,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.02 trifluorochloromethane ... pyrazine 0.90 curve: 1.2.02 curve_name: trifluorochloromethane ... pyrazine curve_x: 0.90 shortname: 1.2.02_0.90_trifluorochloromethane--pyrazine geometry: NCIA_SH250x10:1.2.02_090 reference_value: -1.941 group: Cl tags: "Cl-N,scaling=0.90,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.02 trifluorochloromethane ... pyrazine 0.95 curve: 1.2.02 curve_name: trifluorochloromethane ... pyrazine curve_x: 0.95 shortname: 1.2.02_0.95_trifluorochloromethane--pyrazine geometry: NCIA_SH250x10:1.2.02_095 reference_value: -2.693 group: Cl tags: "Cl-N,scaling=0.95,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.02 trifluorochloromethane ... pyrazine 1.00 curve: 1.2.02 curve_name: trifluorochloromethane ... pyrazine curve_x: 1.00 shortname: 1.2.02_1.00_trifluorochloromethane--pyrazine geometry: NCIA_SH250x10:1.2.02_100 reference_value: -2.899 group: Cl tags: "Cl-N,scaling=1.00,equilibrium,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.02 trifluorochloromethane ... pyrazine 1.05 curve: 1.2.02 curve_name: trifluorochloromethane ... pyrazine curve_x: 1.05 shortname: 1.2.02_1.05_trifluorochloromethane--pyrazine geometry: NCIA_SH250x10:1.2.02_105 reference_value: -2.810 group: Cl tags: "Cl-N,scaling=1.05,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.02 trifluorochloromethane ... pyrazine 1.10 curve: 1.2.02 curve_name: trifluorochloromethane ... pyrazine curve_x: 1.10 shortname: 1.2.02_1.10_trifluorochloromethane--pyrazine geometry: NCIA_SH250x10:1.2.02_110 reference_value: -2.576 group: Cl tags: "Cl-N,scaling=1.10,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.02 trifluorochloromethane ... pyrazine 1.25 curve: 1.2.02 curve_name: trifluorochloromethane ... pyrazine curve_x: 1.25 shortname: 1.2.02_1.25_trifluorochloromethane--pyrazine geometry: NCIA_SH250x10:1.2.02_125 reference_value: -1.715 group: Cl tags: "Cl-N,scaling=1.25,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.02 trifluorochloromethane ... pyrazine 1.50 curve: 1.2.02 curve_name: trifluorochloromethane ... pyrazine curve_x: 1.50 shortname: 1.2.02_1.50_trifluorochloromethane--pyrazine geometry: NCIA_SH250x10:1.2.02_150 reference_value: -0.784 group: Cl tags: "Cl-N,scaling=1.50,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.02 trifluorochloromethane ... pyrazine 2.00 curve: 1.2.02 curve_name: trifluorochloromethane ... pyrazine curve_x: 2.00 shortname: 1.2.02_2.00_trifluorochloromethane--pyrazine geometry: NCIA_SH250x10:1.2.02_200 reference_value: -0.209 group: Cl tags: "Cl-N,scaling=2.00,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.03 chloromethane ... pyrazine 0.80 curve: 1.2.03 curve_name: chloromethane ... pyrazine curve_x: 0.80 shortname: 1.2.03_0.80_chloromethane--pyrazine geometry: NCIA_SH250x10:1.2.03_080 reference_value: 2.458 group: Cl tags: "Cl-N,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.03 chloromethane ... pyrazine 0.85 curve: 1.2.03 curve_name: chloromethane ... pyrazine curve_x: 0.85 shortname: 1.2.03_0.85_chloromethane--pyrazine geometry: NCIA_SH250x10:1.2.03_085 reference_value: 0.192 group: Cl tags: "Cl-N,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.03 chloromethane ... pyrazine 0.90 curve: 1.2.03 curve_name: chloromethane ... pyrazine curve_x: 0.90 shortname: 1.2.03_0.90_chloromethane--pyrazine geometry: NCIA_SH250x10:1.2.03_090 reference_value: -0.887 group: Cl tags: "Cl-N,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.03 chloromethane ... pyrazine 0.95 curve: 1.2.03 curve_name: chloromethane ... pyrazine curve_x: 0.95 shortname: 1.2.03_0.95_chloromethane--pyrazine geometry: NCIA_SH250x10:1.2.03_095 reference_value: -1.304 group: Cl tags: "Cl-N,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.03 chloromethane ... pyrazine 1.00 curve: 1.2.03 curve_name: chloromethane ... pyrazine curve_x: 1.00 shortname: 1.2.03_1.00_chloromethane--pyrazine geometry: NCIA_SH250x10:1.2.03_100 reference_value: -1.371 group: Cl tags: "Cl-N,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.03 chloromethane ... pyrazine 1.05 curve: 1.2.03 curve_name: chloromethane ... pyrazine curve_x: 1.05 shortname: 1.2.03_1.05_chloromethane--pyrazine geometry: NCIA_SH250x10:1.2.03_105 reference_value: -1.269 group: Cl tags: "Cl-N,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.03 chloromethane ... pyrazine 1.10 curve: 1.2.03 curve_name: chloromethane ... pyrazine curve_x: 1.10 shortname: 1.2.03_1.10_chloromethane--pyrazine geometry: NCIA_SH250x10:1.2.03_110 reference_value: -1.100 group: Cl tags: "Cl-N,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.03 chloromethane ... pyrazine 1.25 curve: 1.2.03 curve_name: chloromethane ... pyrazine curve_x: 1.25 shortname: 1.2.03_1.25_chloromethane--pyrazine geometry: NCIA_SH250x10:1.2.03_125 reference_value: -0.592 group: Cl tags: "Cl-N,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.03 chloromethane ... pyrazine 1.50 curve: 1.2.03 curve_name: chloromethane ... pyrazine curve_x: 1.50 shortname: 1.2.03_1.50_chloromethane--pyrazine geometry: NCIA_SH250x10:1.2.03_150 reference_value: -0.163 group: Cl tags: "Cl-N,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.03 chloromethane ... pyrazine 2.00 curve: 1.2.03 curve_name: chloromethane ... pyrazine curve_x: 2.00 shortname: 1.2.03_2.00_chloromethane--pyrazine geometry: NCIA_SH250x10:1.2.03_200 reference_value: 0.007 group: Cl tags: "Cl-N,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.04 chlorobenzene ... pyrazine 0.80 curve: 1.2.04 curve_name: chlorobenzene ... pyrazine curve_x: 0.80 shortname: 1.2.04_0.80_chlorobenzene--pyrazine geometry: NCIA_SH250x10:1.2.04_080 reference_value: 2.337 group: Cl tags: "Cl-N,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.04 chlorobenzene ... pyrazine 0.85 curve: 1.2.04 curve_name: chlorobenzene ... pyrazine curve_x: 0.85 shortname: 1.2.04_0.85_chlorobenzene--pyrazine geometry: NCIA_SH250x10:1.2.04_085 reference_value: -0.143 group: Cl tags: "Cl-N,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.04 chlorobenzene ... pyrazine 0.90 curve: 1.2.04 curve_name: chlorobenzene ... pyrazine curve_x: 0.90 shortname: 1.2.04_0.90_chlorobenzene--pyrazine geometry: NCIA_SH250x10:1.2.04_090 reference_value: -1.329 group: Cl tags: "Cl-N,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.04 chlorobenzene ... pyrazine 0.95 curve: 1.2.04 curve_name: chlorobenzene ... pyrazine curve_x: 0.95 shortname: 1.2.04_0.95_chlorobenzene--pyrazine geometry: NCIA_SH250x10:1.2.04_095 reference_value: -1.784 group: Cl tags: "Cl-N,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.04 chlorobenzene ... pyrazine 1.00 curve: 1.2.04 curve_name: chlorobenzene ... pyrazine curve_x: 1.00 shortname: 1.2.04_1.00_chlorobenzene--pyrazine geometry: NCIA_SH250x10:1.2.04_100 reference_value: -1.848 group: Cl tags: "Cl-N,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.04 chlorobenzene ... pyrazine 1.05 curve: 1.2.04 curve_name: chlorobenzene ... pyrazine curve_x: 1.05 shortname: 1.2.04_1.05_chlorobenzene--pyrazine geometry: NCIA_SH250x10:1.2.04_105 reference_value: -1.721 group: Cl tags: "Cl-N,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.04 chlorobenzene ... pyrazine 1.10 curve: 1.2.04 curve_name: chlorobenzene ... pyrazine curve_x: 1.10 shortname: 1.2.04_1.10_chlorobenzene--pyrazine geometry: NCIA_SH250x10:1.2.04_110 reference_value: -1.516 group: Cl tags: "Cl-N,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.04 chlorobenzene ... pyrazine 1.25 curve: 1.2.04 curve_name: chlorobenzene ... pyrazine curve_x: 1.25 shortname: 1.2.04_1.25_chlorobenzene--pyrazine geometry: NCIA_SH250x10:1.2.04_125 reference_value: -0.888 group: Cl tags: "Cl-N,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.04 chlorobenzene ... pyrazine 1.50 curve: 1.2.04 curve_name: chlorobenzene ... pyrazine curve_x: 1.50 shortname: 1.2.04_1.50_chlorobenzene--pyrazine geometry: NCIA_SH250x10:1.2.04_150 reference_value: -0.320 group: Cl tags: "Cl-N,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.04 chlorobenzene ... pyrazine 2.00 curve: 1.2.04 curve_name: chlorobenzene ... pyrazine curve_x: 2.00 shortname: 1.2.04_2.00_chlorobenzene--pyrazine geometry: NCIA_SH250x10:1.2.04_200 reference_value: -0.045 group: Cl tags: "Cl-N,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.05 chlorine ... pyrazine 0.80 curve: 1.2.05 curve_name: chlorine ... pyrazine curve_x: 0.80 shortname: 1.2.05_0.80_chlorine--pyrazine geometry: NCIA_SH250x10:1.2.05_080 reference_value: 3.420 group: Cl tags: "Cl-N,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.05 chlorine ... pyrazine 0.85 curve: 1.2.05 curve_name: chlorine ... pyrazine curve_x: 0.85 shortname: 1.2.05_0.85_chlorine--pyrazine geometry: NCIA_SH250x10:1.2.05_085 reference_value: -1.225 group: Cl tags: "Cl-N,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.05 chlorine ... pyrazine 0.90 curve: 1.2.05 curve_name: chlorine ... pyrazine curve_x: 0.90 shortname: 1.2.05_0.90_chlorine--pyrazine geometry: NCIA_SH250x10:1.2.05_090 reference_value: -3.927 group: Cl tags: "Cl-N,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.05 chlorine ... pyrazine 0.95 curve: 1.2.05 curve_name: chlorine ... pyrazine curve_x: 0.95 shortname: 1.2.05_0.95_chlorine--pyrazine geometry: NCIA_SH250x10:1.2.05_095 reference_value: -5.318 group: Cl tags: "Cl-N,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.05 chlorine ... pyrazine 1.00 curve: 1.2.05 curve_name: chlorine ... pyrazine curve_x: 1.00 shortname: 1.2.05_1.00_chlorine--pyrazine geometry: NCIA_SH250x10:1.2.05_100 reference_value: -5.858 group: Cl tags: "Cl-N,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.05 chlorine ... pyrazine 1.05 curve: 1.2.05 curve_name: chlorine ... pyrazine curve_x: 1.05 shortname: 1.2.05_1.05_chlorine--pyrazine geometry: NCIA_SH250x10:1.2.05_105 reference_value: -5.872 group: Cl tags: "Cl-N,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.05 chlorine ... pyrazine 1.10 curve: 1.2.05 curve_name: chlorine ... pyrazine curve_x: 1.10 shortname: 1.2.05_1.10_chlorine--pyrazine geometry: NCIA_SH250x10:1.2.05_110 reference_value: -5.579 group: Cl tags: "Cl-N,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.05 chlorine ... pyrazine 1.25 curve: 1.2.05 curve_name: chlorine ... pyrazine curve_x: 1.25 shortname: 1.2.05_1.25_chlorine--pyrazine geometry: NCIA_SH250x10:1.2.05_125 reference_value: -4.070 group: Cl tags: "Cl-N,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.05 chlorine ... pyrazine 1.50 curve: 1.2.05 curve_name: chlorine ... pyrazine curve_x: 1.50 shortname: 1.2.05_1.50_chlorine--pyrazine geometry: NCIA_SH250x10:1.2.05_150 reference_value: -1.992 group: Cl tags: "Cl-N,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.05 chlorine ... pyrazine 2.00 curve: 1.2.05 curve_name: chlorine ... pyrazine curve_x: 2.00 shortname: 1.2.05_2.00_chlorine--pyrazine geometry: NCIA_SH250x10:1.2.05_200 reference_value: -0.505 group: Cl tags: "Cl-N,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.06 chloromethane ... trimethylamine 0.80 curve: 1.2.06 curve_name: chloromethane ... trimethylamine curve_x: 0.80 shortname: 1.2.06_0.80_chloromethane--trimethylamine geometry: NCIA_SH250x10:1.2.06_080 reference_value: 3.276 group: Cl tags: "Cl-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.06 chloromethane ... trimethylamine 0.85 curve: 1.2.06 curve_name: chloromethane ... trimethylamine curve_x: 0.85 shortname: 1.2.06_0.85_chloromethane--trimethylamine geometry: NCIA_SH250x10:1.2.06_085 reference_value: 0.478 group: Cl tags: "Cl-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.06 chloromethane ... trimethylamine 0.90 curve: 1.2.06 curve_name: chloromethane ... trimethylamine curve_x: 0.90 shortname: 1.2.06_0.90_chloromethane--trimethylamine geometry: NCIA_SH250x10:1.2.06_090 reference_value: -0.936 group: Cl tags: "Cl-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.06 chloromethane ... trimethylamine 0.95 curve: 1.2.06 curve_name: chloromethane ... trimethylamine curve_x: 0.95 shortname: 1.2.06_0.95_chloromethane--trimethylamine geometry: NCIA_SH250x10:1.2.06_095 reference_value: -1.539 group: Cl tags: "Cl-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.06 chloromethane ... trimethylamine 1.00 curve: 1.2.06 curve_name: chloromethane ... trimethylamine curve_x: 1.00 shortname: 1.2.06_1.00_chloromethane--trimethylamine geometry: NCIA_SH250x10:1.2.06_100 reference_value: -1.692 group: Cl tags: "Cl-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.06 chloromethane ... trimethylamine 1.05 curve: 1.2.06 curve_name: chloromethane ... trimethylamine curve_x: 1.05 shortname: 1.2.06_1.05_chloromethane--trimethylamine geometry: NCIA_SH250x10:1.2.06_105 reference_value: -1.611 group: Cl tags: "Cl-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.06 chloromethane ... trimethylamine 1.10 curve: 1.2.06 curve_name: chloromethane ... trimethylamine curve_x: 1.10 shortname: 1.2.06_1.10_chloromethane--trimethylamine geometry: NCIA_SH250x10:1.2.06_110 reference_value: -1.425 group: Cl tags: "Cl-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.06 chloromethane ... trimethylamine 1.25 curve: 1.2.06 curve_name: chloromethane ... trimethylamine curve_x: 1.25 shortname: 1.2.06_1.25_chloromethane--trimethylamine geometry: NCIA_SH250x10:1.2.06_125 reference_value: -0.789 group: Cl tags: "Cl-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.06 chloromethane ... trimethylamine 1.50 curve: 1.2.06 curve_name: chloromethane ... trimethylamine curve_x: 1.50 shortname: 1.2.06_1.50_chloromethane--trimethylamine geometry: NCIA_SH250x10:1.2.06_150 reference_value: -0.191 group: Cl tags: "Cl-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.06 chloromethane ... trimethylamine 2.00 curve: 1.2.06 curve_name: chloromethane ... trimethylamine curve_x: 2.00 shortname: 1.2.06_2.00_chloromethane--trimethylamine geometry: NCIA_SH250x10:1.2.06_200 reference_value: 0.050 group: Cl tags: "Cl-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.07 chlorobenzene ... trimethylamine 0.80 curve: 1.2.07 curve_name: chlorobenzene ... trimethylamine curve_x: 0.80 shortname: 1.2.07_0.80_chlorobenzene--trimethylamine geometry: NCIA_SH250x10:1.2.07_080 reference_value: 3.023 group: Cl tags: "Cl-N,scaling=0.80,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.07 chlorobenzene ... trimethylamine 0.85 curve: 1.2.07 curve_name: chlorobenzene ... trimethylamine curve_x: 0.85 shortname: 1.2.07_0.85_chlorobenzene--trimethylamine geometry: NCIA_SH250x10:1.2.07_085 reference_value: 0.071 group: Cl tags: "Cl-N,scaling=0.85,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.07 chlorobenzene ... trimethylamine 0.90 curve: 1.2.07 curve_name: chlorobenzene ... trimethylamine curve_x: 0.90 shortname: 1.2.07_0.90_chlorobenzene--trimethylamine geometry: NCIA_SH250x10:1.2.07_090 reference_value: -1.442 group: Cl tags: "Cl-N,scaling=0.90,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.07 chlorobenzene ... trimethylamine 0.95 curve: 1.2.07 curve_name: chlorobenzene ... trimethylamine curve_x: 0.95 shortname: 1.2.07_0.95_chlorobenzene--trimethylamine geometry: NCIA_SH250x10:1.2.07_095 reference_value: -2.094 group: Cl tags: "Cl-N,scaling=0.95,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.07 chlorobenzene ... trimethylamine 1.00 curve: 1.2.07 curve_name: chlorobenzene ... trimethylamine curve_x: 1.00 shortname: 1.2.07_1.00_chlorobenzene--trimethylamine geometry: NCIA_SH250x10:1.2.07_100 reference_value: -2.258 group: Cl tags: "Cl-N,scaling=1.00,equilibrium,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.07 chlorobenzene ... trimethylamine 1.05 curve: 1.2.07 curve_name: chlorobenzene ... trimethylamine curve_x: 1.05 shortname: 1.2.07_1.05_chlorobenzene--trimethylamine geometry: NCIA_SH250x10:1.2.07_105 reference_value: -2.162 group: Cl tags: "Cl-N,scaling=1.05,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.07 chlorobenzene ... trimethylamine 1.10 curve: 1.2.07 curve_name: chlorobenzene ... trimethylamine curve_x: 1.10 shortname: 1.2.07_1.10_chlorobenzene--trimethylamine geometry: NCIA_SH250x10:1.2.07_110 reference_value: -1.944 group: Cl tags: "Cl-N,scaling=1.10,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.07 chlorobenzene ... trimethylamine 1.25 curve: 1.2.07 curve_name: chlorobenzene ... trimethylamine curve_x: 1.25 shortname: 1.2.07_1.25_chlorobenzene--trimethylamine geometry: NCIA_SH250x10:1.2.07_125 reference_value: -1.181 group: Cl tags: "Cl-N,scaling=1.25,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.07 chlorobenzene ... trimethylamine 1.50 curve: 1.2.07 curve_name: chlorobenzene ... trimethylamine curve_x: 1.50 shortname: 1.2.07_1.50_chlorobenzene--trimethylamine geometry: NCIA_SH250x10:1.2.07_150 reference_value: -0.409 group: Cl tags: "Cl-N,scaling=1.50,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.07 chlorobenzene ... trimethylamine 2.00 curve: 1.2.07 curve_name: chlorobenzene ... trimethylamine curve_x: 2.00 shortname: 1.2.07_2.00_chlorobenzene--trimethylamine geometry: NCIA_SH250x10:1.2.07_200 reference_value: -0.024 group: Cl tags: "Cl-N,scaling=2.00,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.08 chlorine ... trimethylamine 0.80 curve: 1.2.08 curve_name: chlorine ... trimethylamine curve_x: 0.80 shortname: 1.2.08_0.80_chlorine--trimethylamine geometry: NCIA_SH250x10:1.2.08_080 reference_value: -2.466 group: Cl tags: "Cl-N,scaling=0.80,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.08 chlorine ... trimethylamine 0.85 curve: 1.2.08 curve_name: chlorine ... trimethylamine curve_x: 0.85 shortname: 1.2.08_0.85_chlorine--trimethylamine geometry: NCIA_SH250x10:1.2.08_085 reference_value: -9.450 group: Cl tags: "Cl-N,scaling=0.85,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.08 chlorine ... trimethylamine 0.90 curve: 1.2.08 curve_name: chlorine ... trimethylamine curve_x: 0.90 shortname: 1.2.08_0.90_chlorine--trimethylamine geometry: NCIA_SH250x10:1.2.08_090 reference_value: -13.091 group: Cl tags: "Cl-N,scaling=0.90,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.08 chlorine ... trimethylamine 0.95 curve: 1.2.08 curve_name: chlorine ... trimethylamine curve_x: 0.95 shortname: 1.2.08_0.95_chlorine--trimethylamine geometry: NCIA_SH250x10:1.2.08_095 reference_value: -14.509 group: Cl tags: "Cl-N,scaling=0.95,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.08 chlorine ... trimethylamine 1.00 curve: 1.2.08 curve_name: chlorine ... trimethylamine curve_x: 1.00 shortname: 1.2.08_1.00_chlorine--trimethylamine geometry: NCIA_SH250x10:1.2.08_100 reference_value: -14.518 group: Cl tags: "Cl-N,scaling=1.00,equilibrium,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.08 chlorine ... trimethylamine 1.05 curve: 1.2.08 curve_name: chlorine ... trimethylamine curve_x: 1.05 shortname: 1.2.08_1.05_chlorine--trimethylamine geometry: NCIA_SH250x10:1.2.08_105 reference_value: -13.701 group: Cl tags: "Cl-N,scaling=1.05,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.08 chlorine ... trimethylamine 1.10 curve: 1.2.08 curve_name: chlorine ... trimethylamine curve_x: 1.10 shortname: 1.2.08_1.10_chlorine--trimethylamine geometry: NCIA_SH250x10:1.2.08_110 reference_value: -12.463 group: Cl tags: "Cl-N,scaling=1.10,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.08 chlorine ... trimethylamine 1.25 curve: 1.2.08 curve_name: chlorine ... trimethylamine curve_x: 1.25 shortname: 1.2.08_1.25_chlorine--trimethylamine geometry: NCIA_SH250x10:1.2.08_125 reference_value: -8.370 group: Cl tags: "Cl-N,scaling=1.25,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.08 chlorine ... trimethylamine 1.50 curve: 1.2.08 curve_name: chlorine ... trimethylamine curve_x: 1.50 shortname: 1.2.08_1.50_chlorine--trimethylamine geometry: NCIA_SH250x10:1.2.08_150 reference_value: -3.851 group: Cl tags: "Cl-N,scaling=1.50,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.2.08 chlorine ... trimethylamine 2.00 curve: 1.2.08 curve_name: chlorine ... trimethylamine curve_x: 2.00 shortname: 1.2.08_2.00_chlorine--trimethylamine geometry: NCIA_SH250x10:1.2.08_200 reference_value: -0.920 group: Cl tags: "Cl-N,scaling=2.00,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.01 trifluorochloromethane ... acetone 0.80 curve: 1.3.01 curve_name: trifluorochloromethane ... acetone curve_x: 0.80 shortname: 1.3.01_0.80_trifluorochloromethane--acetone geometry: NCIA_SH250x10:1.3.01_080 reference_value: 2.436 group: Cl tags: "Cl-O,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.01 trifluorochloromethane ... acetone 0.85 curve: 1.3.01 curve_name: trifluorochloromethane ... acetone curve_x: 0.85 shortname: 1.3.01_0.85_trifluorochloromethane--acetone geometry: NCIA_SH250x10:1.3.01_085 reference_value: -0.569 group: Cl tags: "Cl-O,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.01 trifluorochloromethane ... acetone 0.90 curve: 1.3.01 curve_name: trifluorochloromethane ... acetone curve_x: 0.90 shortname: 1.3.01_0.90_trifluorochloromethane--acetone geometry: NCIA_SH250x10:1.3.01_090 reference_value: -2.084 group: Cl tags: "Cl-O,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.01 trifluorochloromethane ... acetone 0.95 curve: 1.3.01 curve_name: trifluorochloromethane ... acetone curve_x: 0.95 shortname: 1.3.01_0.95_trifluorochloromethane--acetone geometry: NCIA_SH250x10:1.3.01_095 reference_value: -2.724 group: Cl tags: "Cl-O,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.01 trifluorochloromethane ... acetone 1.00 curve: 1.3.01 curve_name: trifluorochloromethane ... acetone curve_x: 1.00 shortname: 1.3.01_1.00_trifluorochloromethane--acetone geometry: NCIA_SH250x10:1.3.01_100 reference_value: -2.873 group: Cl tags: "Cl-O,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.01 trifluorochloromethane ... acetone 1.05 curve: 1.3.01 curve_name: trifluorochloromethane ... acetone curve_x: 1.05 shortname: 1.3.01_1.05_trifluorochloromethane--acetone geometry: NCIA_SH250x10:1.3.01_105 reference_value: -2.763 group: Cl tags: "Cl-O,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.01 trifluorochloromethane ... acetone 1.10 curve: 1.3.01 curve_name: trifluorochloromethane ... acetone curve_x: 1.10 shortname: 1.3.01_1.10_trifluorochloromethane--acetone geometry: NCIA_SH250x10:1.3.01_110 reference_value: -2.531 group: Cl tags: "Cl-O,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.01 trifluorochloromethane ... acetone 1.25 curve: 1.3.01 curve_name: trifluorochloromethane ... acetone curve_x: 1.25 shortname: 1.3.01_1.25_trifluorochloromethane--acetone geometry: NCIA_SH250x10:1.3.01_125 reference_value: -1.716 group: Cl tags: "Cl-O,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.01 trifluorochloromethane ... acetone 1.50 curve: 1.3.01 curve_name: trifluorochloromethane ... acetone curve_x: 1.50 shortname: 1.3.01_1.50_trifluorochloromethane--acetone geometry: NCIA_SH250x10:1.3.01_150 reference_value: -0.828 group: Cl tags: "Cl-O,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.01 trifluorochloromethane ... acetone 2.00 curve: 1.3.01 curve_name: trifluorochloromethane ... acetone curve_x: 2.00 shortname: 1.3.01_2.00_trifluorochloromethane--acetone geometry: NCIA_SH250x10:1.3.01_200 reference_value: -0.251 group: Cl tags: "Cl-O,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.02 chlorine ... acetone 0.80 curve: 1.3.02 curve_name: chlorine ... acetone curve_x: 0.80 shortname: 1.3.02_0.80_chlorine--acetone geometry: NCIA_SH250x10:1.3.02_080 reference_value: 4.644 group: Cl tags: "Cl-O,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.02 chlorine ... acetone 0.85 curve: 1.3.02 curve_name: chlorine ... acetone curve_x: 0.85 shortname: 1.3.02_0.85_chlorine--acetone geometry: NCIA_SH250x10:1.3.02_085 reference_value: 0.112 group: Cl tags: "Cl-O,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.02 chlorine ... acetone 0.90 curve: 1.3.02 curve_name: chlorine ... acetone curve_x: 0.90 shortname: 1.3.02_0.90_chlorine--acetone geometry: NCIA_SH250x10:1.3.02_090 reference_value: -2.447 group: Cl tags: "Cl-O,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.02 chlorine ... acetone 0.95 curve: 1.3.02 curve_name: chlorine ... acetone curve_x: 0.95 shortname: 1.3.02_0.95_chlorine--acetone geometry: NCIA_SH250x10:1.3.02_095 reference_value: -3.739 group: Cl tags: "Cl-O,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.02 chlorine ... acetone 1.00 curve: 1.3.02 curve_name: chlorine ... acetone curve_x: 1.00 shortname: 1.3.02_1.00_chlorine--acetone geometry: NCIA_SH250x10:1.3.02_100 reference_value: -4.244 group: Cl tags: "Cl-O,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.02 chlorine ... acetone 1.05 curve: 1.3.02 curve_name: chlorine ... acetone curve_x: 1.05 shortname: 1.3.02_1.05_chlorine--acetone geometry: NCIA_SH250x10:1.3.02_105 reference_value: -4.285 group: Cl tags: "Cl-O,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.02 chlorine ... acetone 1.10 curve: 1.3.02 curve_name: chlorine ... acetone curve_x: 1.10 shortname: 1.3.02_1.10_chlorine--acetone geometry: NCIA_SH250x10:1.3.02_110 reference_value: -4.069 group: Cl tags: "Cl-O,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.02 chlorine ... acetone 1.25 curve: 1.3.02 curve_name: chlorine ... acetone curve_x: 1.25 shortname: 1.3.02_1.25_chlorine--acetone geometry: NCIA_SH250x10:1.3.02_125 reference_value: -2.939 group: Cl tags: "Cl-O,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.02 chlorine ... acetone 1.50 curve: 1.3.02 curve_name: chlorine ... acetone curve_x: 1.50 shortname: 1.3.02_1.50_chlorine--acetone geometry: NCIA_SH250x10:1.3.02_150 reference_value: -1.442 group: Cl tags: "Cl-O,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.02 chlorine ... acetone 2.00 curve: 1.3.02 curve_name: chlorine ... acetone curve_x: 2.00 shortname: 1.3.02_2.00_chlorine--acetone geometry: NCIA_SH250x10:1.3.02_200 reference_value: -0.385 group: Cl tags: "Cl-O,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.03 trifluorochloromethane ... furan 0.80 curve: 1.3.03 curve_name: trifluorochloromethane ... furan curve_x: 0.80 shortname: 1.3.03_0.80_trifluorochloromethane--furan geometry: NCIA_SH250x10:1.3.03_080 reference_value: 2.349 group: Cl tags: "Cl-O,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.03 trifluorochloromethane ... furan 0.85 curve: 1.3.03 curve_name: trifluorochloromethane ... furan curve_x: 0.85 shortname: 1.3.03_0.85_trifluorochloromethane--furan geometry: NCIA_SH250x10:1.3.03_085 reference_value: -0.180 group: Cl tags: "Cl-O,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.03 trifluorochloromethane ... furan 0.90 curve: 1.3.03 curve_name: trifluorochloromethane ... furan curve_x: 0.90 shortname: 1.3.03_0.90_trifluorochloromethane--furan geometry: NCIA_SH250x10:1.3.03_090 reference_value: -1.385 group: Cl tags: "Cl-O,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.03 trifluorochloromethane ... furan 0.95 curve: 1.3.03 curve_name: trifluorochloromethane ... furan curve_x: 0.95 shortname: 1.3.03_0.95_trifluorochloromethane--furan geometry: NCIA_SH250x10:1.3.03_095 reference_value: -1.851 group: Cl tags: "Cl-O,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.03 trifluorochloromethane ... furan 1.00 curve: 1.3.03 curve_name: trifluorochloromethane ... furan curve_x: 1.00 shortname: 1.3.03_1.00_trifluorochloromethane--furan geometry: NCIA_SH250x10:1.3.03_100 reference_value: -1.927 group: Cl tags: "Cl-O,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.03 trifluorochloromethane ... furan 1.05 curve: 1.3.03 curve_name: trifluorochloromethane ... furan curve_x: 1.05 shortname: 1.3.03_1.05_trifluorochloromethane--furan geometry: NCIA_SH250x10:1.3.03_105 reference_value: -1.813 group: Cl tags: "Cl-O,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.03 trifluorochloromethane ... furan 1.10 curve: 1.3.03 curve_name: trifluorochloromethane ... furan curve_x: 1.10 shortname: 1.3.03_1.10_trifluorochloromethane--furan geometry: NCIA_SH250x10:1.3.03_110 reference_value: -1.620 group: Cl tags: "Cl-O,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.03 trifluorochloromethane ... furan 1.25 curve: 1.3.03 curve_name: trifluorochloromethane ... furan curve_x: 1.25 shortname: 1.3.03_1.25_trifluorochloromethane--furan geometry: NCIA_SH250x10:1.3.03_125 reference_value: -1.022 group: Cl tags: "Cl-O,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.03 trifluorochloromethane ... furan 1.50 curve: 1.3.03 curve_name: trifluorochloromethane ... furan curve_x: 1.50 shortname: 1.3.03_1.50_trifluorochloromethane--furan geometry: NCIA_SH250x10:1.3.03_150 reference_value: -0.451 group: Cl tags: "Cl-O,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.03 trifluorochloromethane ... furan 2.00 curve: 1.3.03 curve_name: trifluorochloromethane ... furan curve_x: 2.00 shortname: 1.3.03_2.00_trifluorochloromethane--furan geometry: NCIA_SH250x10:1.3.03_200 reference_value: -0.122 group: Cl tags: "Cl-O,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.04 chlorobenzene ... furan 0.80 curve: 1.3.04 curve_name: chlorobenzene ... furan curve_x: 0.80 shortname: 1.3.04_0.80_chlorobenzene--furan geometry: NCIA_SH250x10:1.3.04_080 reference_value: 1.624 group: Cl tags: "Cl-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.04 chlorobenzene ... furan 0.85 curve: 1.3.04 curve_name: chlorobenzene ... furan curve_x: 0.85 shortname: 1.3.04_0.85_chlorobenzene--furan geometry: NCIA_SH250x10:1.3.04_085 reference_value: -0.277 group: Cl tags: "Cl-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.04 chlorobenzene ... furan 0.90 curve: 1.3.04 curve_name: chlorobenzene ... furan curve_x: 0.90 shortname: 1.3.04_0.90_chlorobenzene--furan geometry: NCIA_SH250x10:1.3.04_090 reference_value: -1.142 group: Cl tags: "Cl-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.04 chlorobenzene ... furan 0.95 curve: 1.3.04 curve_name: chlorobenzene ... furan curve_x: 0.95 shortname: 1.3.04_0.95_chlorobenzene--furan geometry: NCIA_SH250x10:1.3.04_095 reference_value: -1.447 group: Cl tags: "Cl-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.04 chlorobenzene ... furan 1.00 curve: 1.3.04 curve_name: chlorobenzene ... furan curve_x: 1.00 shortname: 1.3.04_1.00_chlorobenzene--furan geometry: NCIA_SH250x10:1.3.04_100 reference_value: -1.467 group: Cl tags: "Cl-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.04 chlorobenzene ... furan 1.05 curve: 1.3.04 curve_name: chlorobenzene ... furan curve_x: 1.05 shortname: 1.3.04_1.05_chlorobenzene--furan geometry: NCIA_SH250x10:1.3.04_105 reference_value: -1.352 group: Cl tags: "Cl-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.04 chlorobenzene ... furan 1.10 curve: 1.3.04 curve_name: chlorobenzene ... furan curve_x: 1.10 shortname: 1.3.04_1.10_chlorobenzene--furan geometry: NCIA_SH250x10:1.3.04_110 reference_value: -1.185 group: Cl tags: "Cl-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.04 chlorobenzene ... furan 1.25 curve: 1.3.04 curve_name: chlorobenzene ... furan curve_x: 1.25 shortname: 1.3.04_1.25_chlorobenzene--furan geometry: NCIA_SH250x10:1.3.04_125 reference_value: -0.703 group: Cl tags: "Cl-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.04 chlorobenzene ... furan 1.50 curve: 1.3.04 curve_name: chlorobenzene ... furan curve_x: 1.50 shortname: 1.3.04_1.50_chlorobenzene--furan geometry: NCIA_SH250x10:1.3.04_150 reference_value: -0.269 group: Cl tags: "Cl-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.04 chlorobenzene ... furan 2.00 curve: 1.3.04 curve_name: chlorobenzene ... furan curve_x: 2.00 shortname: 1.3.04_2.00_chlorobenzene--furan geometry: NCIA_SH250x10:1.3.04_200 reference_value: -0.047 group: Cl tags: "Cl-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.05 chlorine ... furan 0.80 curve: 1.3.05 curve_name: chlorine ... furan curve_x: 0.80 shortname: 1.3.05_0.80_chlorine--furan geometry: NCIA_SH250x10:1.3.05_080 reference_value: 3.464 group: Cl tags: "Cl-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.05 chlorine ... furan 0.85 curve: 1.3.05 curve_name: chlorine ... furan curve_x: 0.85 shortname: 1.3.05_0.85_chlorine--furan geometry: NCIA_SH250x10:1.3.05_085 reference_value: 0.100 group: Cl tags: "Cl-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.05 chlorine ... furan 0.90 curve: 1.3.05 curve_name: chlorine ... furan curve_x: 0.90 shortname: 1.3.05_0.90_chlorine--furan geometry: NCIA_SH250x10:1.3.05_090 reference_value: -1.641 group: Cl tags: "Cl-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.05 chlorine ... furan 0.95 curve: 1.3.05 curve_name: chlorine ... furan curve_x: 0.95 shortname: 1.3.05_0.95_chlorine--furan geometry: NCIA_SH250x10:1.3.05_095 reference_value: -2.412 group: Cl tags: "Cl-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.05 chlorine ... furan 1.00 curve: 1.3.05 curve_name: chlorine ... furan curve_x: 1.00 shortname: 1.3.05_1.00_chlorine--furan geometry: NCIA_SH250x10:1.3.05_100 reference_value: -2.628 group: Cl tags: "Cl-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.05 chlorine ... furan 1.05 curve: 1.3.05 curve_name: chlorine ... furan curve_x: 1.05 shortname: 1.3.05_1.05_chlorine--furan geometry: NCIA_SH250x10:1.3.05_105 reference_value: -2.550 group: Cl tags: "Cl-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.05 chlorine ... furan 1.10 curve: 1.3.05 curve_name: chlorine ... furan curve_x: 1.10 shortname: 1.3.05_1.10_chlorine--furan geometry: NCIA_SH250x10:1.3.05_110 reference_value: -2.331 group: Cl tags: "Cl-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.05 chlorine ... furan 1.25 curve: 1.3.05 curve_name: chlorine ... furan curve_x: 1.25 shortname: 1.3.05_1.25_chlorine--furan geometry: NCIA_SH250x10:1.3.05_125 reference_value: -1.527 group: Cl tags: "Cl-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.05 chlorine ... furan 1.50 curve: 1.3.05 curve_name: chlorine ... furan curve_x: 1.50 shortname: 1.3.05_1.50_chlorine--furan geometry: NCIA_SH250x10:1.3.05_150 reference_value: -0.677 group: Cl tags: "Cl-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.05 chlorine ... furan 2.00 curve: 1.3.05 curve_name: chlorine ... furan curve_x: 2.00 shortname: 1.3.05_2.00_chlorine--furan geometry: NCIA_SH250x10:1.3.05_200 reference_value: -0.170 group: Cl tags: "Cl-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.06 trifluorochloromethane ... nitromethane 0.80 curve: 1.3.06 curve_name: trifluorochloromethane ... nitromethane curve_x: 0.80 shortname: 1.3.06_0.80_trifluorochloromethane--nitromethane geometry: NCIA_SH250x10:1.3.06_080 reference_value: 1.633 group: Cl tags: "Cl-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.06 trifluorochloromethane ... nitromethane 0.85 curve: 1.3.06 curve_name: trifluorochloromethane ... nitromethane curve_x: 0.85 shortname: 1.3.06_0.85_trifluorochloromethane--nitromethane geometry: NCIA_SH250x10:1.3.06_085 reference_value: -0.600 group: Cl tags: "Cl-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.06 trifluorochloromethane ... nitromethane 0.90 curve: 1.3.06 curve_name: trifluorochloromethane ... nitromethane curve_x: 0.90 shortname: 1.3.06_0.90_trifluorochloromethane--nitromethane geometry: NCIA_SH250x10:1.3.06_090 reference_value: -1.667 group: Cl tags: "Cl-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.06 trifluorochloromethane ... nitromethane 0.95 curve: 1.3.06 curve_name: trifluorochloromethane ... nitromethane curve_x: 0.95 shortname: 1.3.06_0.95_trifluorochloromethane--nitromethane geometry: NCIA_SH250x10:1.3.06_095 reference_value: -2.077 group: Cl tags: "Cl-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.06 trifluorochloromethane ... nitromethane 1.00 curve: 1.3.06 curve_name: trifluorochloromethane ... nitromethane curve_x: 1.00 shortname: 1.3.06_1.00_trifluorochloromethane--nitromethane geometry: NCIA_SH250x10:1.3.06_100 reference_value: -2.138 group: Cl tags: "Cl-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.06 trifluorochloromethane ... nitromethane 1.05 curve: 1.3.06 curve_name: trifluorochloromethane ... nitromethane curve_x: 1.05 shortname: 1.3.06_1.05_trifluorochloromethane--nitromethane geometry: NCIA_SH250x10:1.3.06_105 reference_value: -2.026 group: Cl tags: "Cl-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.06 trifluorochloromethane ... nitromethane 1.10 curve: 1.3.06 curve_name: trifluorochloromethane ... nitromethane curve_x: 1.10 shortname: 1.3.06_1.10_trifluorochloromethane--nitromethane geometry: NCIA_SH250x10:1.3.06_110 reference_value: -1.840 group: Cl tags: "Cl-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.06 trifluorochloromethane ... nitromethane 1.25 curve: 1.3.06 curve_name: trifluorochloromethane ... nitromethane curve_x: 1.25 shortname: 1.3.06_1.25_trifluorochloromethane--nitromethane geometry: NCIA_SH250x10:1.3.06_125 reference_value: -1.251 group: Cl tags: "Cl-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.06 trifluorochloromethane ... nitromethane 1.50 curve: 1.3.06 curve_name: trifluorochloromethane ... nitromethane curve_x: 1.50 shortname: 1.3.06_1.50_trifluorochloromethane--nitromethane geometry: NCIA_SH250x10:1.3.06_150 reference_value: -0.647 group: Cl tags: "Cl-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.06 trifluorochloromethane ... nitromethane 2.00 curve: 1.3.06 curve_name: trifluorochloromethane ... nitromethane curve_x: 2.00 shortname: 1.3.06_2.00_trifluorochloromethane--nitromethane geometry: NCIA_SH250x10:1.3.06_200 reference_value: -0.236 group: Cl tags: "Cl-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.07 chlorine ... nitromethane 0.80 curve: 1.3.07 curve_name: chlorine ... nitromethane curve_x: 0.80 shortname: 1.3.07_0.80_chlorine--nitromethane geometry: NCIA_SH250x10:1.3.07_080 reference_value: 3.196 group: Cl tags: "Cl-O,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.07 chlorine ... nitromethane 0.85 curve: 1.3.07 curve_name: chlorine ... nitromethane curve_x: 0.85 shortname: 1.3.07_0.85_chlorine--nitromethane geometry: NCIA_SH250x10:1.3.07_085 reference_value: -0.044 group: Cl tags: "Cl-O,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.07 chlorine ... nitromethane 0.90 curve: 1.3.07 curve_name: chlorine ... nitromethane curve_x: 0.90 shortname: 1.3.07_0.90_chlorine--nitromethane geometry: NCIA_SH250x10:1.3.07_090 reference_value: -1.768 group: Cl tags: "Cl-O,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.07 chlorine ... nitromethane 0.95 curve: 1.3.07 curve_name: chlorine ... nitromethane curve_x: 0.95 shortname: 1.3.07_0.95_chlorine--nitromethane geometry: NCIA_SH250x10:1.3.07_095 reference_value: -2.563 group: Cl tags: "Cl-O,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.07 chlorine ... nitromethane 1.00 curve: 1.3.07 curve_name: chlorine ... nitromethane curve_x: 1.00 shortname: 1.3.07_1.00_chlorine--nitromethane geometry: NCIA_SH250x10:1.3.07_100 reference_value: -2.813 group: Cl tags: "Cl-O,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.07 chlorine ... nitromethane 1.05 curve: 1.3.07 curve_name: chlorine ... nitromethane curve_x: 1.05 shortname: 1.3.07_1.05_chlorine--nitromethane geometry: NCIA_SH250x10:1.3.07_105 reference_value: -2.765 group: Cl tags: "Cl-O,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.07 chlorine ... nitromethane 1.10 curve: 1.3.07 curve_name: chlorine ... nitromethane curve_x: 1.10 shortname: 1.3.07_1.10_chlorine--nitromethane geometry: NCIA_SH250x10:1.3.07_110 reference_value: -2.566 group: Cl tags: "Cl-O,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.07 chlorine ... nitromethane 1.25 curve: 1.3.07 curve_name: chlorine ... nitromethane curve_x: 1.25 shortname: 1.3.07_1.25_chlorine--nitromethane geometry: NCIA_SH250x10:1.3.07_125 reference_value: -1.777 group: Cl tags: "Cl-O,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.07 chlorine ... nitromethane 1.50 curve: 1.3.07 curve_name: chlorine ... nitromethane curve_x: 1.50 shortname: 1.3.07_1.50_chlorine--nitromethane geometry: NCIA_SH250x10:1.3.07_150 reference_value: -0.876 group: Cl tags: "Cl-O,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.07 chlorine ... nitromethane 2.00 curve: 1.3.07 curve_name: chlorine ... nitromethane curve_x: 2.00 shortname: 1.3.07_2.00_chlorine--nitromethane geometry: NCIA_SH250x10:1.3.07_200 reference_value: -0.273 group: Cl tags: "Cl-O,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.08 trifluorochloromethane ... pyridine-N-oxide 0.80 curve: 1.3.08 curve_name: trifluorochloromethane ... pyridine-N-oxide curve_x: 0.80 shortname: 1.3.08_0.80_trifluorochloromethane--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.08_080 reference_value: 2.171 group: Cl tags: "Cl-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.08 trifluorochloromethane ... pyridine-N-oxide 0.85 curve: 1.3.08 curve_name: trifluorochloromethane ... pyridine-N-oxide curve_x: 0.85 shortname: 1.3.08_0.85_trifluorochloromethane--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.08_085 reference_value: -1.434 group: Cl tags: "Cl-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.08 trifluorochloromethane ... pyridine-N-oxide 0.90 curve: 1.3.08 curve_name: trifluorochloromethane ... pyridine-N-oxide curve_x: 0.90 shortname: 1.3.08_0.90_trifluorochloromethane--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.08_090 reference_value: -3.230 group: Cl tags: "Cl-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.08 trifluorochloromethane ... pyridine-N-oxide 0.95 curve: 1.3.08 curve_name: trifluorochloromethane ... pyridine-N-oxide curve_x: 0.95 shortname: 1.3.08_0.95_trifluorochloromethane--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.08_095 reference_value: -3.955 group: Cl tags: "Cl-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.08 trifluorochloromethane ... pyridine-N-oxide 1.00 curve: 1.3.08 curve_name: trifluorochloromethane ... pyridine-N-oxide curve_x: 1.00 shortname: 1.3.08_1.00_trifluorochloromethane--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.08_100 reference_value: -4.074 group: Cl tags: "Cl-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.08 trifluorochloromethane ... pyridine-N-oxide 1.05 curve: 1.3.08 curve_name: trifluorochloromethane ... pyridine-N-oxide curve_x: 1.05 shortname: 1.3.08_1.05_trifluorochloromethane--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.08_105 reference_value: -3.876 group: Cl tags: "Cl-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.08 trifluorochloromethane ... pyridine-N-oxide 1.10 curve: 1.3.08 curve_name: trifluorochloromethane ... pyridine-N-oxide curve_x: 1.10 shortname: 1.3.08_1.10_trifluorochloromethane--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.08_110 reference_value: -3.530 group: Cl tags: "Cl-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.08 trifluorochloromethane ... pyridine-N-oxide 1.25 curve: 1.3.08 curve_name: trifluorochloromethane ... pyridine-N-oxide curve_x: 1.25 shortname: 1.3.08_1.25_trifluorochloromethane--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.08_125 reference_value: -2.380 group: Cl tags: "Cl-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.08 trifluorochloromethane ... pyridine-N-oxide 1.50 curve: 1.3.08 curve_name: trifluorochloromethane ... pyridine-N-oxide curve_x: 1.50 shortname: 1.3.08_1.50_trifluorochloromethane--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.08_150 reference_value: -1.155 group: Cl tags: "Cl-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.08 trifluorochloromethane ... pyridine-N-oxide 2.00 curve: 1.3.08 curve_name: trifluorochloromethane ... pyridine-N-oxide curve_x: 2.00 shortname: 1.3.08_2.00_trifluorochloromethane--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.08_200 reference_value: -0.356 group: Cl tags: "Cl-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.09 chlorobenzene ... pyridine-N-oxide 0.80 curve: 1.3.09 curve_name: chlorobenzene ... pyridine-N-oxide curve_x: 0.80 shortname: 1.3.09_0.80_chlorobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.09_080 reference_value: 1.659 group: Cl tags: "Cl-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.09 chlorobenzene ... pyridine-N-oxide 0.85 curve: 1.3.09 curve_name: chlorobenzene ... pyridine-N-oxide curve_x: 0.85 shortname: 1.3.09_0.85_chlorobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.09_085 reference_value: -0.006 group: Cl tags: "Cl-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.09 chlorobenzene ... pyridine-N-oxide 0.90 curve: 1.3.09 curve_name: chlorobenzene ... pyridine-N-oxide curve_x: 0.90 shortname: 1.3.09_0.90_chlorobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.09_090 reference_value: -0.718 group: Cl tags: "Cl-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.09 chlorobenzene ... pyridine-N-oxide 0.95 curve: 1.3.09 curve_name: chlorobenzene ... pyridine-N-oxide curve_x: 0.95 shortname: 1.3.09_0.95_chlorobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.09_095 reference_value: -0.934 group: Cl tags: "Cl-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.09 chlorobenzene ... pyridine-N-oxide 1.00 curve: 1.3.09 curve_name: chlorobenzene ... pyridine-N-oxide curve_x: 1.00 shortname: 1.3.09_1.00_chlorobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.09_100 reference_value: -0.910 group: Cl tags: "Cl-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.09 chlorobenzene ... pyridine-N-oxide 1.05 curve: 1.3.09 curve_name: chlorobenzene ... pyridine-N-oxide curve_x: 1.05 shortname: 1.3.09_1.05_chlorobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.09_105 reference_value: -0.783 group: Cl tags: "Cl-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.09 chlorobenzene ... pyridine-N-oxide 1.10 curve: 1.3.09 curve_name: chlorobenzene ... pyridine-N-oxide curve_x: 1.10 shortname: 1.3.09_1.10_chlorobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.09_110 reference_value: -0.626 group: Cl tags: "Cl-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.09 chlorobenzene ... pyridine-N-oxide 1.25 curve: 1.3.09 curve_name: chlorobenzene ... pyridine-N-oxide curve_x: 1.25 shortname: 1.3.09_1.25_chlorobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.09_125 reference_value: -0.221 group: Cl tags: "Cl-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.09 chlorobenzene ... pyridine-N-oxide 1.50 curve: 1.3.09 curve_name: chlorobenzene ... pyridine-N-oxide curve_x: 1.50 shortname: 1.3.09_1.50_chlorobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.09_150 reference_value: 0.084 group: Cl tags: "Cl-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.09 chlorobenzene ... pyridine-N-oxide 2.00 curve: 1.3.09 curve_name: chlorobenzene ... pyridine-N-oxide curve_x: 2.00 shortname: 1.3.09_2.00_chlorobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.09_200 reference_value: 0.165 group: Cl tags: "Cl-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.10 chlorine ... pyridine-N-oxide 0.80 curve: 1.3.10 curve_name: chlorine ... pyridine-N-oxide curve_x: 0.80 shortname: 1.3.10_0.80_chlorine--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.10_080 reference_value: 4.031 group: Cl tags: "Cl-O,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.10 chlorine ... pyridine-N-oxide 0.85 curve: 1.3.10 curve_name: chlorine ... pyridine-N-oxide curve_x: 0.85 shortname: 1.3.10_0.85_chlorine--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.10_085 reference_value: -1.730 group: Cl tags: "Cl-O,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.10 chlorine ... pyridine-N-oxide 0.90 curve: 1.3.10 curve_name: chlorine ... pyridine-N-oxide curve_x: 0.90 shortname: 1.3.10_0.90_chlorine--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.10_090 reference_value: -4.897 group: Cl tags: "Cl-O,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.10 chlorine ... pyridine-N-oxide 0.95 curve: 1.3.10 curve_name: chlorine ... pyridine-N-oxide curve_x: 0.95 shortname: 1.3.10_0.95_chlorine--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.10_095 reference_value: -6.405 group: Cl tags: "Cl-O,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.10 chlorine ... pyridine-N-oxide 1.00 curve: 1.3.10 curve_name: chlorine ... pyridine-N-oxide curve_x: 1.00 shortname: 1.3.10_1.00_chlorine--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.10_100 reference_value: -6.895 group: Cl tags: "Cl-O,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.10 chlorine ... pyridine-N-oxide 1.05 curve: 1.3.10 curve_name: chlorine ... pyridine-N-oxide curve_x: 1.05 shortname: 1.3.10_1.05_chlorine--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.10_105 reference_value: -6.788 group: Cl tags: "Cl-O,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.10 chlorine ... pyridine-N-oxide 1.10 curve: 1.3.10 curve_name: chlorine ... pyridine-N-oxide curve_x: 1.10 shortname: 1.3.10_1.10_chlorine--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.10_110 reference_value: -6.360 group: Cl tags: "Cl-O,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.10 chlorine ... pyridine-N-oxide 1.25 curve: 1.3.10 curve_name: chlorine ... pyridine-N-oxide curve_x: 1.25 shortname: 1.3.10_1.25_chlorine--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.10_125 reference_value: -4.539 group: Cl tags: "Cl-O,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.10 chlorine ... pyridine-N-oxide 1.50 curve: 1.3.10 curve_name: chlorine ... pyridine-N-oxide curve_x: 1.50 shortname: 1.3.10_1.50_chlorine--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.10_150 reference_value: -2.256 group: Cl tags: "Cl-O,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.3.10 chlorine ... pyridine-N-oxide 2.00 curve: 1.3.10 curve_name: chlorine ... pyridine-N-oxide curve_x: 2.00 shortname: 1.3.10_2.00_chlorine--pyridine-N-oxide geometry: NCIA_SH250x10:1.3.10_200 reference_value: -0.635 group: Cl tags: "Cl-O,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.01 trifluorochloromethane ... dimethylthioether 0.80 curve: 1.4.01 curve_name: trifluorochloromethane ... dimethylthioether curve_x: 0.80 shortname: 1.4.01_0.80_trifluorochloromethane--dimethylthioether geometry: NCIA_SH250x10:1.4.01_080 reference_value: 4.439 group: Cl tags: "Cl-S,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.01 trifluorochloromethane ... dimethylthioether 0.85 curve: 1.4.01 curve_name: trifluorochloromethane ... dimethylthioether curve_x: 0.85 shortname: 1.4.01_0.85_trifluorochloromethane--dimethylthioether geometry: NCIA_SH250x10:1.4.01_085 reference_value: 0.335 group: Cl tags: "Cl-S,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.01 trifluorochloromethane ... dimethylthioether 0.90 curve: 1.4.01 curve_name: trifluorochloromethane ... dimethylthioether curve_x: 0.90 shortname: 1.4.01_0.90_trifluorochloromethane--dimethylthioether geometry: NCIA_SH250x10:1.4.01_090 reference_value: -1.773 group: Cl tags: "Cl-S,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.01 trifluorochloromethane ... dimethylthioether 0.95 curve: 1.4.01 curve_name: trifluorochloromethane ... dimethylthioether curve_x: 0.95 shortname: 1.4.01_0.95_trifluorochloromethane--dimethylthioether geometry: NCIA_SH250x10:1.4.01_095 reference_value: -2.695 group: Cl tags: "Cl-S,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.01 trifluorochloromethane ... dimethylthioether 1.00 curve: 1.4.01 curve_name: trifluorochloromethane ... dimethylthioether curve_x: 1.00 shortname: 1.4.01_1.00_trifluorochloromethane--dimethylthioether geometry: NCIA_SH250x10:1.4.01_100 reference_value: -2.944 group: Cl tags: "Cl-S,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.01 trifluorochloromethane ... dimethylthioether 1.05 curve: 1.4.01 curve_name: trifluorochloromethane ... dimethylthioether curve_x: 1.05 shortname: 1.4.01_1.05_trifluorochloromethane--dimethylthioether geometry: NCIA_SH250x10:1.4.01_105 reference_value: -2.840 group: Cl tags: "Cl-S,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.01 trifluorochloromethane ... dimethylthioether 1.10 curve: 1.4.01 curve_name: trifluorochloromethane ... dimethylthioether curve_x: 1.10 shortname: 1.4.01_1.10_trifluorochloromethane--dimethylthioether geometry: NCIA_SH250x10:1.4.01_110 reference_value: -2.569 group: Cl tags: "Cl-S,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.01 trifluorochloromethane ... dimethylthioether 1.25 curve: 1.4.01 curve_name: trifluorochloromethane ... dimethylthioether curve_x: 1.25 shortname: 1.4.01_1.25_trifluorochloromethane--dimethylthioether geometry: NCIA_SH250x10:1.4.01_125 reference_value: -1.605 group: Cl tags: "Cl-S,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.01 trifluorochloromethane ... dimethylthioether 1.50 curve: 1.4.01 curve_name: trifluorochloromethane ... dimethylthioether curve_x: 1.50 shortname: 1.4.01_1.50_trifluorochloromethane--dimethylthioether geometry: NCIA_SH250x10:1.4.01_150 reference_value: -0.647 group: Cl tags: "Cl-S,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.01 trifluorochloromethane ... dimethylthioether 2.00 curve: 1.4.01 curve_name: trifluorochloromethane ... dimethylthioether curve_x: 2.00 shortname: 1.4.01_2.00_trifluorochloromethane--dimethylthioether geometry: NCIA_SH250x10:1.4.01_200 reference_value: -0.140 group: Cl tags: "Cl-S,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.02 chloromethane ... dimethylthioether 0.80 curve: 1.4.02 curve_name: chloromethane ... dimethylthioether curve_x: 0.80 shortname: 1.4.02_0.80_chloromethane--dimethylthioether geometry: NCIA_SH250x10:1.4.02_080 reference_value: 3.662 group: Cl tags: "Cl-S,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.02 chloromethane ... dimethylthioether 0.85 curve: 1.4.02 curve_name: chloromethane ... dimethylthioether curve_x: 0.85 shortname: 1.4.02_0.85_chloromethane--dimethylthioether geometry: NCIA_SH250x10:1.4.02_085 reference_value: 0.423 group: Cl tags: "Cl-S,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.02 chloromethane ... dimethylthioether 0.90 curve: 1.4.02 curve_name: chloromethane ... dimethylthioether curve_x: 0.90 shortname: 1.4.02_0.90_chloromethane--dimethylthioether geometry: NCIA_SH250x10:1.4.02_090 reference_value: -1.171 group: Cl tags: "Cl-S,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.02 chloromethane ... dimethylthioether 0.95 curve: 1.4.02 curve_name: chloromethane ... dimethylthioether curve_x: 0.95 shortname: 1.4.02_0.95_chloromethane--dimethylthioether geometry: NCIA_SH250x10:1.4.02_095 reference_value: -1.822 group: Cl tags: "Cl-S,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.02 chloromethane ... dimethylthioether 1.00 curve: 1.4.02 curve_name: chloromethane ... dimethylthioether curve_x: 1.00 shortname: 1.4.02_1.00_chloromethane--dimethylthioether geometry: NCIA_SH250x10:1.4.02_100 reference_value: -1.961 group: Cl tags: "Cl-S,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.02 chloromethane ... dimethylthioether 1.05 curve: 1.4.02 curve_name: chloromethane ... dimethylthioether curve_x: 1.05 shortname: 1.4.02_1.05_chloromethane--dimethylthioether geometry: NCIA_SH250x10:1.4.02_105 reference_value: -1.847 group: Cl tags: "Cl-S,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.02 chloromethane ... dimethylthioether 1.10 curve: 1.4.02 curve_name: chloromethane ... dimethylthioether curve_x: 1.10 shortname: 1.4.02_1.10_chloromethane--dimethylthioether geometry: NCIA_SH250x10:1.4.02_110 reference_value: -1.624 group: Cl tags: "Cl-S,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.02 chloromethane ... dimethylthioether 1.25 curve: 1.4.02 curve_name: chloromethane ... dimethylthioether curve_x: 1.25 shortname: 1.4.02_1.25_chloromethane--dimethylthioether geometry: NCIA_SH250x10:1.4.02_125 reference_value: -0.920 group: Cl tags: "Cl-S,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.02 chloromethane ... dimethylthioether 1.50 curve: 1.4.02 curve_name: chloromethane ... dimethylthioether curve_x: 1.50 shortname: 1.4.02_1.50_chloromethane--dimethylthioether geometry: NCIA_SH250x10:1.4.02_150 reference_value: -0.307 group: Cl tags: "Cl-S,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.02 chloromethane ... dimethylthioether 2.00 curve: 1.4.02 curve_name: chloromethane ... dimethylthioether curve_x: 2.00 shortname: 1.4.02_2.00_chloromethane--dimethylthioether geometry: NCIA_SH250x10:1.4.02_200 reference_value: -0.043 group: Cl tags: "Cl-S,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.03 chlorine ... dimethylthioether 0.80 curve: 1.4.03 curve_name: chlorine ... dimethylthioether curve_x: 0.80 shortname: 1.4.03_0.80_chlorine--dimethylthioether geometry: NCIA_SH250x10:1.4.03_080 reference_value: 4.198 group: Cl tags: "Cl-S,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.03 chlorine ... dimethylthioether 0.85 curve: 1.4.03 curve_name: chlorine ... dimethylthioether curve_x: 0.85 shortname: 1.4.03_0.85_chlorine--dimethylthioether geometry: NCIA_SH250x10:1.4.03_085 reference_value: -3.023 group: Cl tags: "Cl-S,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.03 chlorine ... dimethylthioether 0.90 curve: 1.4.03 curve_name: chlorine ... dimethylthioether curve_x: 0.90 shortname: 1.4.03_0.90_chlorine--dimethylthioether geometry: NCIA_SH250x10:1.4.03_090 reference_value: -6.909 group: Cl tags: "Cl-S,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.03 chlorine ... dimethylthioether 0.95 curve: 1.4.03 curve_name: chlorine ... dimethylthioether curve_x: 0.95 shortname: 1.4.03_0.95_chlorine--dimethylthioether geometry: NCIA_SH250x10:1.4.03_095 reference_value: -8.645 group: Cl tags: "Cl-S,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.03 chlorine ... dimethylthioether 1.00 curve: 1.4.03 curve_name: chlorine ... dimethylthioether curve_x: 1.00 shortname: 1.4.03_1.00_chlorine--dimethylthioether geometry: NCIA_SH250x10:1.4.03_100 reference_value: -9.062 group: Cl tags: "Cl-S,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.03 chlorine ... dimethylthioether 1.05 curve: 1.4.03 curve_name: chlorine ... dimethylthioether curve_x: 1.05 shortname: 1.4.03_1.05_chlorine--dimethylthioether geometry: NCIA_SH250x10:1.4.03_105 reference_value: -8.725 group: Cl tags: "Cl-S,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.03 chlorine ... dimethylthioether 1.10 curve: 1.4.03 curve_name: chlorine ... dimethylthioether curve_x: 1.10 shortname: 1.4.03_1.10_chlorine--dimethylthioether geometry: NCIA_SH250x10:1.4.03_110 reference_value: -8.005 group: Cl tags: "Cl-S,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.03 chlorine ... dimethylthioether 1.25 curve: 1.4.03 curve_name: chlorine ... dimethylthioether curve_x: 1.25 shortname: 1.4.03_1.25_chlorine--dimethylthioether geometry: NCIA_SH250x10:1.4.03_125 reference_value: -5.368 group: Cl tags: "Cl-S,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.03 chlorine ... dimethylthioether 1.50 curve: 1.4.03 curve_name: chlorine ... dimethylthioether curve_x: 1.50 shortname: 1.4.03_1.50_chlorine--dimethylthioether geometry: NCIA_SH250x10:1.4.03_150 reference_value: -2.375 group: Cl tags: "Cl-S,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.03 chlorine ... dimethylthioether 2.00 curve: 1.4.03 curve_name: chlorine ... dimethylthioether curve_x: 2.00 shortname: 1.4.03_2.00_chlorine--dimethylthioether geometry: NCIA_SH250x10:1.4.03_200 reference_value: -0.524 group: Cl tags: "Cl-S,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.04 trifluorochloromethane ... thioacetone 0.80 curve: 1.4.04 curve_name: trifluorochloromethane ... thioacetone curve_x: 0.80 shortname: 1.4.04_0.80_trifluorochloromethane--thioacetone geometry: NCIA_SH250x10:1.4.04_080 reference_value: 3.622 group: Cl tags: "Cl-S,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.04 trifluorochloromethane ... thioacetone 0.85 curve: 1.4.04 curve_name: trifluorochloromethane ... thioacetone curve_x: 0.85 shortname: 1.4.04_0.85_trifluorochloromethane--thioacetone geometry: NCIA_SH250x10:1.4.04_085 reference_value: 0.351 group: Cl tags: "Cl-S,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.04 trifluorochloromethane ... thioacetone 0.90 curve: 1.4.04 curve_name: trifluorochloromethane ... thioacetone curve_x: 0.90 shortname: 1.4.04_0.90_trifluorochloromethane--thioacetone geometry: NCIA_SH250x10:1.4.04_090 reference_value: -1.360 group: Cl tags: "Cl-S,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.04 trifluorochloromethane ... thioacetone 0.95 curve: 1.4.04 curve_name: trifluorochloromethane ... thioacetone curve_x: 0.95 shortname: 1.4.04_0.95_trifluorochloromethane--thioacetone geometry: NCIA_SH250x10:1.4.04_095 reference_value: -2.137 group: Cl tags: "Cl-S,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.04 trifluorochloromethane ... thioacetone 1.00 curve: 1.4.04 curve_name: trifluorochloromethane ... thioacetone curve_x: 1.00 shortname: 1.4.04_1.00_trifluorochloromethane--thioacetone geometry: NCIA_SH250x10:1.4.04_100 reference_value: -2.375 group: Cl tags: "Cl-S,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.04 trifluorochloromethane ... thioacetone 1.05 curve: 1.4.04 curve_name: trifluorochloromethane ... thioacetone curve_x: 1.05 shortname: 1.4.04_1.05_trifluorochloromethane--thioacetone geometry: NCIA_SH250x10:1.4.04_105 reference_value: -2.325 group: Cl tags: "Cl-S,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.04 trifluorochloromethane ... thioacetone 1.10 curve: 1.4.04 curve_name: trifluorochloromethane ... thioacetone curve_x: 1.10 shortname: 1.4.04_1.10_trifluorochloromethane--thioacetone geometry: NCIA_SH250x10:1.4.04_110 reference_value: -2.131 group: Cl tags: "Cl-S,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.04 trifluorochloromethane ... thioacetone 1.25 curve: 1.4.04 curve_name: trifluorochloromethane ... thioacetone curve_x: 1.25 shortname: 1.4.04_1.25_trifluorochloromethane--thioacetone geometry: NCIA_SH250x10:1.4.04_125 reference_value: -1.386 group: Cl tags: "Cl-S,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.04 trifluorochloromethane ... thioacetone 1.50 curve: 1.4.04 curve_name: trifluorochloromethane ... thioacetone curve_x: 1.50 shortname: 1.4.04_1.50_trifluorochloromethane--thioacetone geometry: NCIA_SH250x10:1.4.04_150 reference_value: -0.595 group: Cl tags: "Cl-S,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.04 trifluorochloromethane ... thioacetone 2.00 curve: 1.4.04 curve_name: trifluorochloromethane ... thioacetone curve_x: 2.00 shortname: 1.4.04_2.00_trifluorochloromethane--thioacetone geometry: NCIA_SH250x10:1.4.04_200 reference_value: -0.147 group: Cl tags: "Cl-S,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.05 chlorine ... thioacetone 0.80 curve: 1.4.05 curve_name: chlorine ... thioacetone curve_x: 0.80 shortname: 1.4.05_0.80_chlorine--thioacetone geometry: NCIA_SH250x10:1.4.05_080 reference_value: 3.769 group: Cl tags: "Cl-S,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.05 chlorine ... thioacetone 0.85 curve: 1.4.05 curve_name: chlorine ... thioacetone curve_x: 0.85 shortname: 1.4.05_0.85_chlorine--thioacetone geometry: NCIA_SH250x10:1.4.05_085 reference_value: -1.932 group: Cl tags: "Cl-S,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.05 chlorine ... thioacetone 0.90 curve: 1.4.05 curve_name: chlorine ... thioacetone curve_x: 0.90 shortname: 1.4.05_0.90_chlorine--thioacetone geometry: NCIA_SH250x10:1.4.05_090 reference_value: -5.170 group: Cl tags: "Cl-S,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.05 chlorine ... thioacetone 0.95 curve: 1.4.05 curve_name: chlorine ... thioacetone curve_x: 0.95 shortname: 1.4.05_0.95_chlorine--thioacetone geometry: NCIA_SH250x10:1.4.05_095 reference_value: -6.772 group: Cl tags: "Cl-S,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.05 chlorine ... thioacetone 1.00 curve: 1.4.05 curve_name: chlorine ... thioacetone curve_x: 1.00 shortname: 1.4.05_1.00_chlorine--thioacetone geometry: NCIA_SH250x10:1.4.05_100 reference_value: -7.329 group: Cl tags: "Cl-S,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.05 chlorine ... thioacetone 1.05 curve: 1.4.05 curve_name: chlorine ... thioacetone curve_x: 1.05 shortname: 1.4.05_1.05_chlorine--thioacetone geometry: NCIA_SH250x10:1.4.05_105 reference_value: -7.253 group: Cl tags: "Cl-S,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.05 chlorine ... thioacetone 1.10 curve: 1.4.05 curve_name: chlorine ... thioacetone curve_x: 1.10 shortname: 1.4.05_1.10_chlorine--thioacetone geometry: NCIA_SH250x10:1.4.05_110 reference_value: -6.826 group: Cl tags: "Cl-S,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.05 chlorine ... thioacetone 1.25 curve: 1.4.05 curve_name: chlorine ... thioacetone curve_x: 1.25 shortname: 1.4.05_1.25_chlorine--thioacetone geometry: NCIA_SH250x10:1.4.05_125 reference_value: -4.888 group: Cl tags: "Cl-S,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.05 chlorine ... thioacetone 1.50 curve: 1.4.05 curve_name: chlorine ... thioacetone curve_x: 1.50 shortname: 1.4.05_1.50_chlorine--thioacetone geometry: NCIA_SH250x10:1.4.05_150 reference_value: -2.332 group: Cl tags: "Cl-S,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 1.4.05 chlorine ... thioacetone 2.00 curve: 1.4.05 curve_name: chlorine ... thioacetone curve_x: 2.00 shortname: 1.4.05_2.00_chlorine--thioacetone geometry: NCIA_SH250x10:1.4.05_200 reference_value: -0.542 group: Cl tags: "Cl-S,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 1.5.01 chlorine ... fluorine 0.80 curve: 1.5.01 curve_name: chlorine ... fluorine curve_x: 0.80 shortname: 1.5.01_0.80_chlorine--fluorine geometry: NCIA_SH250x10:1.5.01_080 reference_value: 1.945 group: Cl tags: "Cl-F,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.5.01 chlorine ... fluorine 0.85 curve: 1.5.01 curve_name: chlorine ... fluorine curve_x: 0.85 shortname: 1.5.01_0.85_chlorine--fluorine geometry: NCIA_SH250x10:1.5.01_085 reference_value: 0.394 group: Cl tags: "Cl-F,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.5.01 chlorine ... fluorine 0.90 curve: 1.5.01 curve_name: chlorine ... fluorine curve_x: 0.90 shortname: 1.5.01_0.90_chlorine--fluorine geometry: NCIA_SH250x10:1.5.01_090 reference_value: -0.322 group: Cl tags: "Cl-F,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.5.01 chlorine ... fluorine 0.95 curve: 1.5.01 curve_name: chlorine ... fluorine curve_x: 0.95 shortname: 1.5.01_0.95_chlorine--fluorine geometry: NCIA_SH250x10:1.5.01_095 reference_value: -0.599 group: Cl tags: "Cl-F,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.5.01 chlorine ... fluorine 1.00 curve: 1.5.01 curve_name: chlorine ... fluorine curve_x: 1.00 shortname: 1.5.01_1.00_chlorine--fluorine geometry: NCIA_SH250x10:1.5.01_100 reference_value: -0.657 group: Cl tags: "Cl-F,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.5.01 chlorine ... fluorine 1.05 curve: 1.5.01 curve_name: chlorine ... fluorine curve_x: 1.05 shortname: 1.5.01_1.05_chlorine--fluorine geometry: NCIA_SH250x10:1.5.01_105 reference_value: -0.618 group: Cl tags: "Cl-F,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.5.01 chlorine ... fluorine 1.10 curve: 1.5.01 curve_name: chlorine ... fluorine curve_x: 1.10 shortname: 1.5.01_1.10_chlorine--fluorine geometry: NCIA_SH250x10:1.5.01_110 reference_value: -0.541 group: Cl tags: "Cl-F,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.5.01 chlorine ... fluorine 1.25 curve: 1.5.01 curve_name: chlorine ... fluorine curve_x: 1.25 shortname: 1.5.01_1.25_chlorine--fluorine geometry: NCIA_SH250x10:1.5.01_125 reference_value: -0.310 group: Cl tags: "Cl-F,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.5.01 chlorine ... fluorine 1.50 curve: 1.5.01 curve_name: chlorine ... fluorine curve_x: 1.50 shortname: 1.5.01_1.50_chlorine--fluorine geometry: NCIA_SH250x10:1.5.01_150 reference_value: -0.114 group: Cl tags: "Cl-F,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.5.01 chlorine ... fluorine 2.00 curve: 1.5.01 curve_name: chlorine ... fluorine curve_x: 2.00 shortname: 1.5.01_2.00_chlorine--fluorine geometry: NCIA_SH250x10:1.5.01_200 reference_value: -0.022 group: Cl tags: "Cl-F,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.6.01 chlorine ... chlorine 0.80 curve: 1.6.01 curve_name: chlorine ... chlorine curve_x: 0.80 shortname: 1.6.01_0.80_chlorine--chlorine geometry: NCIA_SH250x10:1.6.01_080 reference_value: 4.297 group: Cl tags: "Cl-Cl,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.6.01 chlorine ... chlorine 0.85 curve: 1.6.01 curve_name: chlorine ... chlorine curve_x: 0.85 shortname: 1.6.01_0.85_chlorine--chlorine geometry: NCIA_SH250x10:1.6.01_085 reference_value: 1.076 group: Cl tags: "Cl-Cl,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.6.01 chlorine ... chlorine 0.90 curve: 1.6.01 curve_name: chlorine ... chlorine curve_x: 0.90 shortname: 1.6.01_0.90_chlorine--chlorine geometry: NCIA_SH250x10:1.6.01_090 reference_value: -0.557 group: Cl tags: "Cl-Cl,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.6.01 chlorine ... chlorine 0.95 curve: 1.6.01 curve_name: chlorine ... chlorine curve_x: 0.95 shortname: 1.6.01_0.95_chlorine--chlorine geometry: NCIA_SH250x10:1.6.01_095 reference_value: -1.269 group: Cl tags: "Cl-Cl,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.6.01 chlorine ... chlorine 1.00 curve: 1.6.01 curve_name: chlorine ... chlorine curve_x: 1.00 shortname: 1.6.01_1.00_chlorine--chlorine geometry: NCIA_SH250x10:1.6.01_100 reference_value: -1.481 group: Cl tags: "Cl-Cl,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.6.01 chlorine ... chlorine 1.05 curve: 1.6.01 curve_name: chlorine ... chlorine curve_x: 1.05 shortname: 1.6.01_1.05_chlorine--chlorine geometry: NCIA_SH250x10:1.6.01_105 reference_value: -1.440 group: Cl tags: "Cl-Cl,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.6.01 chlorine ... chlorine 1.10 curve: 1.6.01 curve_name: chlorine ... chlorine curve_x: 1.10 shortname: 1.6.01_1.10_chlorine--chlorine geometry: NCIA_SH250x10:1.6.01_110 reference_value: -1.290 group: Cl tags: "Cl-Cl,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.6.01 chlorine ... chlorine 1.25 curve: 1.6.01 curve_name: chlorine ... chlorine curve_x: 1.25 shortname: 1.6.01_1.25_chlorine--chlorine geometry: NCIA_SH250x10:1.6.01_125 reference_value: -0.762 group: Cl tags: "Cl-Cl,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.6.01 chlorine ... chlorine 1.50 curve: 1.6.01 curve_name: chlorine ... chlorine curve_x: 1.50 shortname: 1.6.01_1.50_chlorine--chlorine geometry: NCIA_SH250x10:1.6.01_150 reference_value: -0.286 group: Cl tags: "Cl-Cl,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.6.01 chlorine ... chlorine 2.00 curve: 1.6.01 curve_name: chlorine ... chlorine curve_x: 2.00 shortname: 1.6.01_2.00_chlorine--chlorine geometry: NCIA_SH250x10:1.6.01_200 reference_value: -0.059 group: Cl tags: "Cl-Cl,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.7.01 chlorine ... bromine 0.80 curve: 1.7.01 curve_name: chlorine ... bromine curve_x: 0.80 shortname: 1.7.01_0.80_chlorine--bromine geometry: NCIA_SH250x10:1.7.01_080 reference_value: 5.256 group: Cl tags: "Cl-Br,scaling=0.80,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.7.01 chlorine ... bromine 0.85 curve: 1.7.01 curve_name: chlorine ... bromine curve_x: 0.85 shortname: 1.7.01_0.85_chlorine--bromine geometry: NCIA_SH250x10:1.7.01_085 reference_value: 1.426 group: Cl tags: "Cl-Br,scaling=0.85,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.7.01 chlorine ... bromine 0.90 curve: 1.7.01 curve_name: chlorine ... bromine curve_x: 0.90 shortname: 1.7.01_0.90_chlorine--bromine geometry: NCIA_SH250x10:1.7.01_090 reference_value: -0.564 group: Cl tags: "Cl-Br,scaling=0.90,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.7.01 chlorine ... bromine 0.95 curve: 1.7.01 curve_name: chlorine ... bromine curve_x: 0.95 shortname: 1.7.01_0.95_chlorine--bromine geometry: NCIA_SH250x10:1.7.01_095 reference_value: -1.473 group: Cl tags: "Cl-Br,scaling=0.95,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.7.01 chlorine ... bromine 1.00 curve: 1.7.01 curve_name: chlorine ... bromine curve_x: 1.00 shortname: 1.7.01_1.00_chlorine--bromine geometry: NCIA_SH250x10:1.7.01_100 reference_value: -1.777 group: Cl tags: "Cl-Br,scaling=1.00,equilibrium,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.7.01 chlorine ... bromine 1.05 curve: 1.7.01 curve_name: chlorine ... bromine curve_x: 1.05 shortname: 1.7.01_1.05_chlorine--bromine geometry: NCIA_SH250x10:1.7.01_105 reference_value: -1.759 group: Cl tags: "Cl-Br,scaling=1.05,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.7.01 chlorine ... bromine 1.10 curve: 1.7.01 curve_name: chlorine ... bromine curve_x: 1.10 shortname: 1.7.01_1.10_chlorine--bromine geometry: NCIA_SH250x10:1.7.01_110 reference_value: -1.604 group: Cl tags: "Cl-Br,scaling=1.10,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.7.01 chlorine ... bromine 1.25 curve: 1.7.01 curve_name: chlorine ... bromine curve_x: 1.25 shortname: 1.7.01_1.25_chlorine--bromine geometry: NCIA_SH250x10:1.7.01_125 reference_value: -0.976 group: Cl tags: "Cl-Br,scaling=1.25,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.7.01 chlorine ... bromine 1.50 curve: 1.7.01 curve_name: chlorine ... bromine curve_x: 1.50 shortname: 1.7.01_1.50_chlorine--bromine geometry: NCIA_SH250x10:1.7.01_150 reference_value: -0.373 group: Cl tags: "Cl-Br,scaling=1.50,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.7.01 chlorine ... bromine 2.00 curve: 1.7.01 curve_name: chlorine ... bromine curve_x: 2.00 shortname: 1.7.01_2.00_chlorine--bromine geometry: NCIA_SH250x10:1.7.01_200 reference_value: -0.077 group: Cl tags: "Cl-Br,scaling=2.00,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.8.01 chlorine ... iodine 0.80 curve: 1.8.01 curve_name: chlorine ... iodine curve_x: 0.80 shortname: 1.8.01_0.80_chlorine--iodine geometry: NCIA_SH250x10:1.8.01_080 reference_value: 7.971 group: Cl tags: "Cl-I,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.8.01 chlorine ... iodine 0.85 curve: 1.8.01 curve_name: chlorine ... iodine curve_x: 0.85 shortname: 1.8.01_0.85_chlorine--iodine geometry: NCIA_SH250x10:1.8.01_085 reference_value: 2.747 group: Cl tags: "Cl-I,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.8.01 chlorine ... iodine 0.90 curve: 1.8.01 curve_name: chlorine ... iodine curve_x: 0.90 shortname: 1.8.01_0.90_chlorine--iodine geometry: NCIA_SH250x10:1.8.01_090 reference_value: -0.102 group: Cl tags: "Cl-I,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.8.01 chlorine ... iodine 0.95 curve: 1.8.01 curve_name: chlorine ... iodine curve_x: 0.95 shortname: 1.8.01_0.95_chlorine--iodine geometry: NCIA_SH250x10:1.8.01_095 reference_value: -1.516 group: Cl tags: "Cl-I,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.8.01 chlorine ... iodine 1.00 curve: 1.8.01 curve_name: chlorine ... iodine curve_x: 1.00 shortname: 1.8.01_1.00_chlorine--iodine geometry: NCIA_SH250x10:1.8.01_100 reference_value: -2.095 group: Cl tags: "Cl-I,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.8.01 chlorine ... iodine 1.05 curve: 1.8.01 curve_name: chlorine ... iodine curve_x: 1.05 shortname: 1.8.01_1.05_chlorine--iodine geometry: NCIA_SH250x10:1.8.01_105 reference_value: -2.207 group: Cl tags: "Cl-I,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.8.01 chlorine ... iodine 1.10 curve: 1.8.01 curve_name: chlorine ... iodine curve_x: 1.10 shortname: 1.8.01_1.10_chlorine--iodine geometry: NCIA_SH250x10:1.8.01_110 reference_value: -2.082 group: Cl tags: "Cl-I,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.8.01 chlorine ... iodine 1.25 curve: 1.8.01 curve_name: chlorine ... iodine curve_x: 1.25 shortname: 1.8.01_1.25_chlorine--iodine geometry: NCIA_SH250x10:1.8.01_125 reference_value: -1.341 group: Cl tags: "Cl-I,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.8.01 chlorine ... iodine 1.50 curve: 1.8.01 curve_name: chlorine ... iodine curve_x: 1.50 shortname: 1.8.01_1.50_chlorine--iodine geometry: NCIA_SH250x10:1.8.01_150 reference_value: -0.523 group: Cl tags: "Cl-I,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 1.8.01 chlorine ... iodine 2.00 curve: 1.8.01 curve_name: chlorine ... iodine curve_x: 2.00 shortname: 1.8.01_2.00_chlorine--iodine geometry: NCIA_SH250x10:1.8.01_200 reference_value: -0.107 group: Cl tags: "Cl-I,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.01 bromine ... benzene 0.80 curve: 2.1.01 curve_name: bromine ... benzene curve_x: 0.80 shortname: 2.1.01_0.80_bromine--benzene geometry: NCIA_SH250x10:2.1.01_080 reference_value: 3.374 group: Br tags: "Br-C,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.01 bromine ... benzene 0.85 curve: 2.1.01 curve_name: bromine ... benzene curve_x: 0.85 shortname: 2.1.01_0.85_bromine--benzene geometry: NCIA_SH250x10:2.1.01_085 reference_value: -0.817 group: Br tags: "Br-C,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.01 bromine ... benzene 0.90 curve: 2.1.01 curve_name: bromine ... benzene curve_x: 0.90 shortname: 2.1.01_0.90_bromine--benzene geometry: NCIA_SH250x10:2.1.01_090 reference_value: -3.016 group: Br tags: "Br-C,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.01 bromine ... benzene 0.95 curve: 2.1.01 curve_name: bromine ... benzene curve_x: 0.95 shortname: 2.1.01_0.95_bromine--benzene geometry: NCIA_SH250x10:2.1.01_095 reference_value: -3.982 group: Br tags: "Br-C,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.01 bromine ... benzene 1.00 curve: 2.1.01 curve_name: bromine ... benzene curve_x: 1.00 shortname: 2.1.01_1.00_bromine--benzene geometry: NCIA_SH250x10:2.1.01_100 reference_value: -4.221 group: Br tags: "Br-C,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.01 bromine ... benzene 1.05 curve: 2.1.01 curve_name: bromine ... benzene curve_x: 1.05 shortname: 2.1.01_1.05_bromine--benzene geometry: NCIA_SH250x10:2.1.01_105 reference_value: -4.060 group: Br tags: "Br-C,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.01 bromine ... benzene 1.10 curve: 2.1.01 curve_name: bromine ... benzene curve_x: 1.10 shortname: 2.1.01_1.10_bromine--benzene geometry: NCIA_SH250x10:2.1.01_110 reference_value: -3.705 group: Br tags: "Br-C,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.01 bromine ... benzene 1.25 curve: 2.1.01 curve_name: bromine ... benzene curve_x: 1.25 shortname: 2.1.01_1.25_bromine--benzene geometry: NCIA_SH250x10:2.1.01_125 reference_value: -2.428 group: Br tags: "Br-C,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.01 bromine ... benzene 1.50 curve: 2.1.01 curve_name: bromine ... benzene curve_x: 1.50 shortname: 2.1.01_1.50_bromine--benzene geometry: NCIA_SH250x10:2.1.01_150 reference_value: -1.066 group: Br tags: "Br-C,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.01 bromine ... benzene 2.00 curve: 2.1.01 curve_name: bromine ... benzene curve_x: 2.00 shortname: 2.1.01_2.00_bromine--benzene geometry: NCIA_SH250x10:2.1.01_200 reference_value: -0.256 group: Br tags: "Br-C,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.02 trifluorobromomethane ... benzene 0.80 curve: 2.1.02 curve_name: trifluorobromomethane ... benzene curve_x: 0.80 shortname: 2.1.02_0.80_trifluorobromomethane--benzene geometry: NCIA_SH250x10:2.1.02_080 reference_value: 2.523 group: Br tags: "Br-C,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.02 trifluorobromomethane ... benzene 0.85 curve: 2.1.02 curve_name: trifluorobromomethane ... benzene curve_x: 0.85 shortname: 2.1.02_0.85_trifluorobromomethane--benzene geometry: NCIA_SH250x10:2.1.02_085 reference_value: -0.817 group: Br tags: "Br-C,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.02 trifluorobromomethane ... benzene 0.90 curve: 2.1.02 curve_name: trifluorobromomethane ... benzene curve_x: 0.90 shortname: 2.1.02_0.90_trifluorobromomethane--benzene geometry: NCIA_SH250x10:2.1.02_090 reference_value: -2.439 group: Br tags: "Br-C,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.02 trifluorobromomethane ... benzene 0.95 curve: 2.1.02 curve_name: trifluorobromomethane ... benzene curve_x: 0.95 shortname: 2.1.02_0.95_trifluorobromomethane--benzene geometry: NCIA_SH250x10:2.1.02_095 reference_value: -3.065 group: Br tags: "Br-C,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.02 trifluorobromomethane ... benzene 1.00 curve: 2.1.02 curve_name: trifluorobromomethane ... benzene curve_x: 1.00 shortname: 2.1.02_1.00_trifluorobromomethane--benzene geometry: NCIA_SH250x10:2.1.02_100 reference_value: -3.147 group: Br tags: "Br-C,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.02 trifluorobromomethane ... benzene 1.05 curve: 2.1.02 curve_name: trifluorobromomethane ... benzene curve_x: 1.05 shortname: 2.1.02_1.05_trifluorobromomethane--benzene geometry: NCIA_SH250x10:2.1.02_105 reference_value: -2.955 group: Br tags: "Br-C,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.02 trifluorobromomethane ... benzene 1.10 curve: 2.1.02 curve_name: trifluorobromomethane ... benzene curve_x: 1.10 shortname: 2.1.02_1.10_trifluorobromomethane--benzene geometry: NCIA_SH250x10:2.1.02_110 reference_value: -2.647 group: Br tags: "Br-C,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.02 trifluorobromomethane ... benzene 1.25 curve: 2.1.02 curve_name: trifluorobromomethane ... benzene curve_x: 1.25 shortname: 2.1.02_1.25_trifluorobromomethane--benzene geometry: NCIA_SH250x10:2.1.02_125 reference_value: -1.687 group: Br tags: "Br-C,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.02 trifluorobromomethane ... benzene 1.50 curve: 2.1.02 curve_name: trifluorobromomethane ... benzene curve_x: 1.50 shortname: 2.1.02_1.50_trifluorobromomethane--benzene geometry: NCIA_SH250x10:2.1.02_150 reference_value: -0.748 group: Br tags: "Br-C,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.02 trifluorobromomethane ... benzene 2.00 curve: 2.1.02 curve_name: trifluorobromomethane ... benzene curve_x: 2.00 shortname: 2.1.02_2.00_trifluorobromomethane--benzene geometry: NCIA_SH250x10:2.1.02_200 reference_value: -0.197 group: Br tags: "Br-C,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.03 bromomethane ... benzene 0.80 curve: 2.1.03 curve_name: bromomethane ... benzene curve_x: 0.80 shortname: 2.1.03_0.80_bromomethane--benzene geometry: NCIA_SH250x10:2.1.03_080 reference_value: 2.802 group: Br tags: "Br-C,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.03 bromomethane ... benzene 0.85 curve: 2.1.03 curve_name: bromomethane ... benzene curve_x: 0.85 shortname: 2.1.03_0.85_bromomethane--benzene geometry: NCIA_SH250x10:2.1.03_085 reference_value: 0.048 group: Br tags: "Br-C,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.03 bromomethane ... benzene 0.90 curve: 2.1.03 curve_name: bromomethane ... benzene curve_x: 0.90 shortname: 2.1.03_0.90_bromomethane--benzene geometry: NCIA_SH250x10:2.1.03_090 reference_value: -1.266 group: Br tags: "Br-C,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.03 bromomethane ... benzene 0.95 curve: 2.1.03 curve_name: bromomethane ... benzene curve_x: 0.95 shortname: 2.1.03_0.95_bromomethane--benzene geometry: NCIA_SH250x10:2.1.03_095 reference_value: -1.768 group: Br tags: "Br-C,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.03 bromomethane ... benzene 1.00 curve: 2.1.03 curve_name: bromomethane ... benzene curve_x: 1.00 shortname: 2.1.03_1.00_bromomethane--benzene geometry: NCIA_SH250x10:2.1.03_100 reference_value: -1.840 group: Br tags: "Br-C,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.03 bromomethane ... benzene 1.05 curve: 2.1.03 curve_name: bromomethane ... benzene curve_x: 1.05 shortname: 2.1.03_1.05_bromomethane--benzene geometry: NCIA_SH250x10:2.1.03_105 reference_value: -1.704 group: Br tags: "Br-C,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.03 bromomethane ... benzene 1.10 curve: 2.1.03 curve_name: bromomethane ... benzene curve_x: 1.10 shortname: 2.1.03_1.10_bromomethane--benzene geometry: NCIA_SH250x10:2.1.03_110 reference_value: -1.484 group: Br tags: "Br-C,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.03 bromomethane ... benzene 1.25 curve: 2.1.03 curve_name: bromomethane ... benzene curve_x: 1.25 shortname: 2.1.03_1.25_bromomethane--benzene geometry: NCIA_SH250x10:2.1.03_125 reference_value: -0.828 group: Br tags: "Br-C,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.03 bromomethane ... benzene 1.50 curve: 2.1.03 curve_name: bromomethane ... benzene curve_x: 1.50 shortname: 2.1.03_1.50_bromomethane--benzene geometry: NCIA_SH250x10:2.1.03_150 reference_value: -0.254 group: Br tags: "Br-C,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.1.03 bromomethane ... benzene 2.00 curve: 2.1.03 curve_name: bromomethane ... benzene curve_x: 2.00 shortname: 2.1.03_2.00_bromomethane--benzene geometry: NCIA_SH250x10:2.1.03_200 reference_value: -0.004 group: Br tags: "Br-C,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.01 bromine ... pyrazine 0.80 curve: 2.2.01 curve_name: bromine ... pyrazine curve_x: 0.80 shortname: 2.2.01_0.80_bromine--pyrazine geometry: NCIA_SH250x10:2.2.01_080 reference_value: 0.050 group: Br tags: "Br-N,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.01 bromine ... pyrazine 0.85 curve: 2.2.01 curve_name: bromine ... pyrazine curve_x: 0.85 shortname: 2.2.01_0.85_bromine--pyrazine geometry: NCIA_SH250x10:2.2.01_085 reference_value: -5.136 group: Br tags: "Br-N,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.01 bromine ... pyrazine 0.90 curve: 2.2.01 curve_name: bromine ... pyrazine curve_x: 0.90 shortname: 2.2.01_0.90_bromine--pyrazine geometry: NCIA_SH250x10:2.2.01_090 reference_value: -7.783 group: Br tags: "Br-N,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.01 bromine ... pyrazine 0.95 curve: 2.2.01 curve_name: bromine ... pyrazine curve_x: 0.95 shortname: 2.2.01_0.95_bromine--pyrazine geometry: NCIA_SH250x10:2.2.01_095 reference_value: -8.832 group: Br tags: "Br-N,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.01 bromine ... pyrazine 1.00 curve: 2.2.01 curve_name: bromine ... pyrazine curve_x: 1.00 shortname: 2.2.01_1.00_bromine--pyrazine geometry: NCIA_SH250x10:2.2.01_100 reference_value: -8.920 group: Br tags: "Br-N,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.01 bromine ... pyrazine 1.05 curve: 2.2.01 curve_name: bromine ... pyrazine curve_x: 1.05 shortname: 2.2.01_1.05_bromine--pyrazine geometry: NCIA_SH250x10:2.2.01_105 reference_value: -8.468 group: Br tags: "Br-N,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.01 bromine ... pyrazine 1.10 curve: 2.2.01 curve_name: bromine ... pyrazine curve_x: 1.10 shortname: 2.2.01_1.10_bromine--pyrazine geometry: NCIA_SH250x10:2.2.01_110 reference_value: -7.747 group: Br tags: "Br-N,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.01 bromine ... pyrazine 1.25 curve: 2.2.01 curve_name: bromine ... pyrazine curve_x: 1.25 shortname: 2.2.01_1.25_bromine--pyrazine geometry: NCIA_SH250x10:2.2.01_125 reference_value: -5.291 group: Br tags: "Br-N,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.01 bromine ... pyrazine 1.50 curve: 2.2.01 curve_name: bromine ... pyrazine curve_x: 1.50 shortname: 2.2.01_1.50_bromine--pyrazine geometry: NCIA_SH250x10:2.2.01_150 reference_value: -2.484 group: Br tags: "Br-N,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.01 bromine ... pyrazine 2.00 curve: 2.2.01 curve_name: bromine ... pyrazine curve_x: 2.00 shortname: 2.2.01_2.00_bromine--pyrazine geometry: NCIA_SH250x10:2.2.01_200 reference_value: -0.622 group: Br tags: "Br-N,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.02 bromobenzene ... pyrazine 0.80 curve: 2.2.02 curve_name: bromobenzene ... pyrazine curve_x: 0.80 shortname: 2.2.02_0.80_bromobenzene--pyrazine geometry: NCIA_SH250x10:2.2.02_080 reference_value: 2.510 group: Br tags: "Br-N,scaling=0.80,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.02 bromobenzene ... pyrazine 0.85 curve: 2.2.02 curve_name: bromobenzene ... pyrazine curve_x: 0.85 shortname: 2.2.02_0.85_bromobenzene--pyrazine geometry: NCIA_SH250x10:2.2.02_085 reference_value: -0.451 group: Br tags: "Br-N,scaling=0.85,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.02 bromobenzene ... pyrazine 0.90 curve: 2.2.02 curve_name: bromobenzene ... pyrazine curve_x: 0.90 shortname: 2.2.02_0.90_bromobenzene--pyrazine geometry: NCIA_SH250x10:2.2.02_090 reference_value: -1.919 group: Br tags: "Br-N,scaling=0.90,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.02 bromobenzene ... pyrazine 0.95 curve: 2.2.02 curve_name: bromobenzene ... pyrazine curve_x: 0.95 shortname: 2.2.02_0.95_bromobenzene--pyrazine geometry: NCIA_SH250x10:2.2.02_095 reference_value: -2.508 group: Br tags: "Br-N,scaling=0.95,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.02 bromobenzene ... pyrazine 1.00 curve: 2.2.02 curve_name: bromobenzene ... pyrazine curve_x: 1.00 shortname: 2.2.02_1.00_bromobenzene--pyrazine geometry: NCIA_SH250x10:2.2.02_100 reference_value: -2.607 group: Br tags: "Br-N,scaling=1.00,equilibrium,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.02 bromobenzene ... pyrazine 1.05 curve: 2.2.02 curve_name: bromobenzene ... pyrazine curve_x: 1.05 shortname: 2.2.02_1.05_bromobenzene--pyrazine geometry: NCIA_SH250x10:2.2.02_105 reference_value: -2.453 group: Br tags: "Br-N,scaling=1.05,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.02 bromobenzene ... pyrazine 1.10 curve: 2.2.02 curve_name: bromobenzene ... pyrazine curve_x: 1.10 shortname: 2.2.02_1.10_bromobenzene--pyrazine geometry: NCIA_SH250x10:2.2.02_110 reference_value: -2.186 group: Br tags: "Br-N,scaling=1.10,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.02 bromobenzene ... pyrazine 1.25 curve: 2.2.02 curve_name: bromobenzene ... pyrazine curve_x: 1.25 shortname: 2.2.02_1.25_bromobenzene--pyrazine geometry: NCIA_SH250x10:2.2.02_125 reference_value: -1.328 group: Br tags: "Br-N,scaling=1.25,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.02 bromobenzene ... pyrazine 1.50 curve: 2.2.02 curve_name: bromobenzene ... pyrazine curve_x: 1.50 shortname: 2.2.02_1.50_bromobenzene--pyrazine geometry: NCIA_SH250x10:2.2.02_150 reference_value: -0.497 group: Br tags: "Br-N,scaling=1.50,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.02 bromobenzene ... pyrazine 2.00 curve: 2.2.02 curve_name: bromobenzene ... pyrazine curve_x: 2.00 shortname: 2.2.02_2.00_bromobenzene--pyrazine geometry: NCIA_SH250x10:2.2.02_200 reference_value: -0.070 group: Br tags: "Br-N,scaling=2.00,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.03 trifluorobromomethane ... pyrazine 0.80 curve: 2.2.03 curve_name: trifluorobromomethane ... pyrazine curve_x: 0.80 shortname: 2.2.03_0.80_trifluorobromomethane--pyrazine geometry: NCIA_SH250x10:2.2.03_080 reference_value: 2.490 group: Br tags: "Br-N,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.03 trifluorobromomethane ... pyrazine 0.85 curve: 2.2.03 curve_name: trifluorobromomethane ... pyrazine curve_x: 0.85 shortname: 2.2.03_0.85_trifluorobromomethane--pyrazine geometry: NCIA_SH250x10:2.2.03_085 reference_value: -1.374 group: Br tags: "Br-N,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.03 trifluorobromomethane ... pyrazine 0.90 curve: 2.2.03 curve_name: trifluorobromomethane ... pyrazine curve_x: 0.90 shortname: 2.2.03_0.90_trifluorobromomethane--pyrazine geometry: NCIA_SH250x10:2.2.03_090 reference_value: -3.366 group: Br tags: "Br-N,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.03 trifluorobromomethane ... pyrazine 0.95 curve: 2.2.03 curve_name: trifluorobromomethane ... pyrazine curve_x: 0.95 shortname: 2.2.03_0.95_trifluorobromomethane--pyrazine geometry: NCIA_SH250x10:2.2.03_095 reference_value: -4.214 group: Br tags: "Br-N,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.03 trifluorobromomethane ... pyrazine 1.00 curve: 2.2.03 curve_name: trifluorobromomethane ... pyrazine curve_x: 1.00 shortname: 2.2.03_1.00_trifluorobromomethane--pyrazine geometry: NCIA_SH250x10:2.2.03_100 reference_value: -4.396 group: Br tags: "Br-N,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.03 trifluorobromomethane ... pyrazine 1.05 curve: 2.2.03 curve_name: trifluorobromomethane ... pyrazine curve_x: 1.05 shortname: 2.2.03_1.05_trifluorobromomethane--pyrazine geometry: NCIA_SH250x10:2.2.03_105 reference_value: -4.213 group: Br tags: "Br-N,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.03 trifluorobromomethane ... pyrazine 1.10 curve: 2.2.03 curve_name: trifluorobromomethane ... pyrazine curve_x: 1.10 shortname: 2.2.03_1.10_trifluorobromomethane--pyrazine geometry: NCIA_SH250x10:2.2.03_110 reference_value: -3.850 group: Br tags: "Br-N,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.03 trifluorobromomethane ... pyrazine 1.25 curve: 2.2.03 curve_name: trifluorobromomethane ... pyrazine curve_x: 1.25 shortname: 2.2.03_1.25_trifluorobromomethane--pyrazine geometry: NCIA_SH250x10:2.2.03_125 reference_value: -2.577 group: Br tags: "Br-N,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.03 trifluorobromomethane ... pyrazine 1.50 curve: 2.2.03 curve_name: trifluorobromomethane ... pyrazine curve_x: 1.50 shortname: 2.2.03_1.50_trifluorobromomethane--pyrazine geometry: NCIA_SH250x10:2.2.03_150 reference_value: -1.187 group: Br tags: "Br-N,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.03 trifluorobromomethane ... pyrazine 2.00 curve: 2.2.03 curve_name: trifluorobromomethane ... pyrazine curve_x: 2.00 shortname: 2.2.03_2.00_trifluorobromomethane--pyrazine geometry: NCIA_SH250x10:2.2.03_200 reference_value: -0.315 group: Br tags: "Br-N,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.04 bromomethane ... pyrazine 0.80 curve: 2.2.04 curve_name: bromomethane ... pyrazine curve_x: 0.80 shortname: 2.2.04_0.80_bromomethane--pyrazine geometry: NCIA_SH250x10:2.2.04_080 reference_value: 2.720 group: Br tags: "Br-N,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.04 bromomethane ... pyrazine 0.85 curve: 2.2.04 curve_name: bromomethane ... pyrazine curve_x: 0.85 shortname: 2.2.04_0.85_bromomethane--pyrazine geometry: NCIA_SH250x10:2.2.04_085 reference_value: -0.173 group: Br tags: "Br-N,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.04 bromomethane ... pyrazine 0.90 curve: 2.2.04 curve_name: bromomethane ... pyrazine curve_x: 0.90 shortname: 2.2.04_0.90_bromomethane--pyrazine geometry: NCIA_SH250x10:2.2.04_090 reference_value: -1.577 group: Br tags: "Br-N,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.04 bromomethane ... pyrazine 0.95 curve: 2.2.04 curve_name: bromomethane ... pyrazine curve_x: 0.95 shortname: 2.2.04_0.95_bromomethane--pyrazine geometry: NCIA_SH250x10:2.2.04_095 reference_value: -2.124 group: Br tags: "Br-N,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.04 bromomethane ... pyrazine 1.00 curve: 2.2.04 curve_name: bromomethane ... pyrazine curve_x: 1.00 shortname: 2.2.04_1.00_bromomethane--pyrazine geometry: NCIA_SH250x10:2.2.04_100 reference_value: -2.206 group: Br tags: "Br-N,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.04 bromomethane ... pyrazine 1.05 curve: 2.2.04 curve_name: bromomethane ... pyrazine curve_x: 1.05 shortname: 2.2.04_1.05_bromomethane--pyrazine geometry: NCIA_SH250x10:2.2.04_105 reference_value: -2.056 group: Br tags: "Br-N,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.04 bromomethane ... pyrazine 1.10 curve: 2.2.04 curve_name: bromomethane ... pyrazine curve_x: 1.10 shortname: 2.2.04_1.10_bromomethane--pyrazine geometry: NCIA_SH250x10:2.2.04_110 reference_value: -1.806 group: Br tags: "Br-N,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.04 bromomethane ... pyrazine 1.25 curve: 2.2.04 curve_name: bromomethane ... pyrazine curve_x: 1.25 shortname: 2.2.04_1.25_bromomethane--pyrazine geometry: NCIA_SH250x10:2.2.04_125 reference_value: -1.036 group: Br tags: "Br-N,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.04 bromomethane ... pyrazine 1.50 curve: 2.2.04 curve_name: bromomethane ... pyrazine curve_x: 1.50 shortname: 2.2.04_1.50_bromomethane--pyrazine geometry: NCIA_SH250x10:2.2.04_150 reference_value: -0.336 group: Br tags: "Br-N,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.04 bromomethane ... pyrazine 2.00 curve: 2.2.04 curve_name: bromomethane ... pyrazine curve_x: 2.00 shortname: 2.2.04_2.00_bromomethane--pyrazine geometry: NCIA_SH250x10:2.2.04_200 reference_value: -0.018 group: Br tags: "Br-N,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.05 bromine ... trimethylamine 0.80 curve: 2.2.05 curve_name: bromine ... trimethylamine curve_x: 0.80 shortname: 2.2.05_0.80_bromine--trimethylamine geometry: NCIA_SH250x10:2.2.05_080 reference_value: -4.261 group: Br tags: "Br-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.05 bromine ... trimethylamine 0.85 curve: 2.2.05 curve_name: bromine ... trimethylamine curve_x: 0.85 shortname: 2.2.05_0.85_bromine--trimethylamine geometry: NCIA_SH250x10:2.2.05_085 reference_value: -12.251 group: Br tags: "Br-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.05 bromine ... trimethylamine 0.90 curve: 2.2.05 curve_name: bromine ... trimethylamine curve_x: 0.90 shortname: 2.2.05_0.90_bromine--trimethylamine geometry: NCIA_SH250x10:2.2.05_090 reference_value: -16.142 group: Br tags: "Br-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.05 bromine ... trimethylamine 0.95 curve: 2.2.05 curve_name: bromine ... trimethylamine curve_x: 0.95 shortname: 2.2.05_0.95_bromine--trimethylamine geometry: NCIA_SH250x10:2.2.05_095 reference_value: -17.434 group: Br tags: "Br-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.05 bromine ... trimethylamine 1.00 curve: 2.2.05 curve_name: bromine ... trimethylamine curve_x: 1.00 shortname: 2.2.05_1.00_bromine--trimethylamine geometry: NCIA_SH250x10:2.2.05_100 reference_value: -17.144 group: Br tags: "Br-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.05 bromine ... trimethylamine 1.05 curve: 2.2.05 curve_name: bromine ... trimethylamine curve_x: 1.05 shortname: 2.2.05_1.05_bromine--trimethylamine geometry: NCIA_SH250x10:2.2.05_105 reference_value: -15.965 group: Br tags: "Br-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.05 bromine ... trimethylamine 1.10 curve: 2.2.05 curve_name: bromine ... trimethylamine curve_x: 1.10 shortname: 2.2.05_1.10_bromine--trimethylamine geometry: NCIA_SH250x10:2.2.05_110 reference_value: -14.359 group: Br tags: "Br-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.05 bromine ... trimethylamine 1.25 curve: 2.2.05 curve_name: bromine ... trimethylamine curve_x: 1.25 shortname: 2.2.05_1.25_bromine--trimethylamine geometry: NCIA_SH250x10:2.2.05_125 reference_value: -9.363 group: Br tags: "Br-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.05 bromine ... trimethylamine 1.50 curve: 2.2.05 curve_name: bromine ... trimethylamine curve_x: 1.50 shortname: 2.2.05_1.50_bromine--trimethylamine geometry: NCIA_SH250x10:2.2.05_150 reference_value: -4.150 group: Br tags: "Br-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.05 bromine ... trimethylamine 2.00 curve: 2.2.05 curve_name: bromine ... trimethylamine curve_x: 2.00 shortname: 2.2.05_2.00_bromine--trimethylamine geometry: NCIA_SH250x10:2.2.05_200 reference_value: -0.969 group: Br tags: "Br-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.06 bromobenzene ... trimethylamine 0.80 curve: 2.2.06 curve_name: bromobenzene ... trimethylamine curve_x: 0.80 shortname: 2.2.06_0.80_bromobenzene--trimethylamine geometry: NCIA_SH250x10:2.2.06_080 reference_value: 2.485 group: Br tags: "Br-N,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.06 bromobenzene ... trimethylamine 0.85 curve: 2.2.06 curve_name: bromobenzene ... trimethylamine curve_x: 0.85 shortname: 2.2.06_0.85_bromobenzene--trimethylamine geometry: NCIA_SH250x10:2.2.06_085 reference_value: -1.252 group: Br tags: "Br-N,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.06 bromobenzene ... trimethylamine 0.90 curve: 2.2.06 curve_name: bromobenzene ... trimethylamine curve_x: 0.90 shortname: 2.2.06_0.90_bromobenzene--trimethylamine geometry: NCIA_SH250x10:2.2.06_090 reference_value: -3.110 group: Br tags: "Br-N,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.06 bromobenzene ... trimethylamine 0.95 curve: 2.2.06 curve_name: bromobenzene ... trimethylamine curve_x: 0.95 shortname: 2.2.06_0.95_bromobenzene--trimethylamine geometry: NCIA_SH250x10:2.2.06_095 reference_value: -3.852 group: Br tags: "Br-N,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.06 bromobenzene ... trimethylamine 1.00 curve: 2.2.06 curve_name: bromobenzene ... trimethylamine curve_x: 1.00 shortname: 2.2.06_1.00_bromobenzene--trimethylamine geometry: NCIA_SH250x10:2.2.06_100 reference_value: -3.959 group: Br tags: "Br-N,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.06 bromobenzene ... trimethylamine 1.05 curve: 2.2.06 curve_name: bromobenzene ... trimethylamine curve_x: 1.05 shortname: 2.2.06_1.05_bromobenzene--trimethylamine geometry: NCIA_SH250x10:2.2.06_105 reference_value: -3.730 group: Br tags: "Br-N,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.06 bromobenzene ... trimethylamine 1.10 curve: 2.2.06 curve_name: bromobenzene ... trimethylamine curve_x: 1.10 shortname: 2.2.06_1.10_bromobenzene--trimethylamine geometry: NCIA_SH250x10:2.2.06_110 reference_value: -3.347 group: Br tags: "Br-N,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.06 bromobenzene ... trimethylamine 1.25 curve: 2.2.06 curve_name: bromobenzene ... trimethylamine curve_x: 1.25 shortname: 2.2.06_1.25_bromobenzene--trimethylamine geometry: NCIA_SH250x10:2.2.06_125 reference_value: -2.092 group: Br tags: "Br-N,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.06 bromobenzene ... trimethylamine 1.50 curve: 2.2.06 curve_name: bromobenzene ... trimethylamine curve_x: 1.50 shortname: 2.2.06_1.50_bromobenzene--trimethylamine geometry: NCIA_SH250x10:2.2.06_150 reference_value: -0.814 group: Br tags: "Br-N,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.06 bromobenzene ... trimethylamine 2.00 curve: 2.2.06 curve_name: bromobenzene ... trimethylamine curve_x: 2.00 shortname: 2.2.06_2.00_bromobenzene--trimethylamine geometry: NCIA_SH250x10:2.2.06_200 reference_value: -0.117 group: Br tags: "Br-N,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.07 bromomethane ... trimethylamine 0.80 curve: 2.2.07 curve_name: bromomethane ... trimethylamine curve_x: 0.80 shortname: 2.2.07_0.80_bromomethane--trimethylamine geometry: NCIA_SH250x10:2.2.07_080 reference_value: 3.183 group: Br tags: "Br-N,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.07 bromomethane ... trimethylamine 0.85 curve: 2.2.07 curve_name: bromomethane ... trimethylamine curve_x: 0.85 shortname: 2.2.07_0.85_bromomethane--trimethylamine geometry: NCIA_SH250x10:2.2.07_085 reference_value: -0.504 group: Br tags: "Br-N,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.07 bromomethane ... trimethylamine 0.90 curve: 2.2.07 curve_name: bromomethane ... trimethylamine curve_x: 0.90 shortname: 2.2.07_0.90_bromomethane--trimethylamine geometry: NCIA_SH250x10:2.2.07_090 reference_value: -2.357 group: Br tags: "Br-N,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.07 bromomethane ... trimethylamine 0.95 curve: 2.2.07 curve_name: bromomethane ... trimethylamine curve_x: 0.95 shortname: 2.2.07_0.95_bromomethane--trimethylamine geometry: NCIA_SH250x10:2.2.07_095 reference_value: -3.122 group: Br tags: "Br-N,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.07 bromomethane ... trimethylamine 1.00 curve: 2.2.07 curve_name: bromomethane ... trimethylamine curve_x: 1.00 shortname: 2.2.07_1.00_bromomethane--trimethylamine geometry: NCIA_SH250x10:2.2.07_100 reference_value: -3.272 group: Br tags: "Br-N,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.07 bromomethane ... trimethylamine 1.05 curve: 2.2.07 curve_name: bromomethane ... trimethylamine curve_x: 1.05 shortname: 2.2.07_1.05_bromomethane--trimethylamine geometry: NCIA_SH250x10:2.2.07_105 reference_value: -3.097 group: Br tags: "Br-N,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.07 bromomethane ... trimethylamine 1.10 curve: 2.2.07 curve_name: bromomethane ... trimethylamine curve_x: 1.10 shortname: 2.2.07_1.10_bromomethane--trimethylamine geometry: NCIA_SH250x10:2.2.07_110 reference_value: -2.771 group: Br tags: "Br-N,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.07 bromomethane ... trimethylamine 1.25 curve: 2.2.07 curve_name: bromomethane ... trimethylamine curve_x: 1.25 shortname: 2.2.07_1.25_bromomethane--trimethylamine geometry: NCIA_SH250x10:2.2.07_125 reference_value: -1.680 group: Br tags: "Br-N,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.07 bromomethane ... trimethylamine 1.50 curve: 2.2.07 curve_name: bromomethane ... trimethylamine curve_x: 1.50 shortname: 2.2.07_1.50_bromomethane--trimethylamine geometry: NCIA_SH250x10:2.2.07_150 reference_value: -0.584 group: Br tags: "Br-N,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.2.07 bromomethane ... trimethylamine 2.00 curve: 2.2.07 curve_name: bromomethane ... trimethylamine curve_x: 2.00 shortname: 2.2.07_2.00_bromomethane--trimethylamine geometry: NCIA_SH250x10:2.2.07_200 reference_value: -0.034 group: Br tags: "Br-N,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.01 bromine ... acetone 0.80 curve: 2.3.01 curve_name: bromine ... acetone curve_x: 0.80 shortname: 2.3.01_0.80_bromine--acetone geometry: NCIA_SH250x10:2.3.01_080 reference_value: 2.952 group: Br tags: "Br-O,scaling=0.80,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.01 bromine ... acetone 0.85 curve: 2.3.01 curve_name: bromine ... acetone curve_x: 0.85 shortname: 2.3.01_0.85_bromine--acetone geometry: NCIA_SH250x10:2.3.01_085 reference_value: -2.014 group: Br tags: "Br-O,scaling=0.85,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.01 bromine ... acetone 0.90 curve: 2.3.01 curve_name: bromine ... acetone curve_x: 0.90 shortname: 2.3.01_0.90_bromine--acetone geometry: NCIA_SH250x10:2.3.01_090 reference_value: -4.640 group: Br tags: "Br-O,scaling=0.90,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.01 bromine ... acetone 0.95 curve: 2.3.01 curve_name: bromine ... acetone curve_x: 0.95 shortname: 2.3.01_0.95_bromine--acetone geometry: NCIA_SH250x10:2.3.01_095 reference_value: -5.818 group: Br tags: "Br-O,scaling=0.95,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.01 bromine ... acetone 1.00 curve: 2.3.01 curve_name: bromine ... acetone curve_x: 1.00 shortname: 2.3.01_1.00_bromine--acetone geometry: NCIA_SH250x10:2.3.01_100 reference_value: -6.133 group: Br tags: "Br-O,scaling=1.00,equilibrium,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.01 bromine ... acetone 1.05 curve: 2.3.01 curve_name: bromine ... acetone curve_x: 1.05 shortname: 2.3.01_1.05_bromine--acetone geometry: NCIA_SH250x10:2.3.01_105 reference_value: -5.960 group: Br tags: "Br-O,scaling=1.05,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.01 bromine ... acetone 1.10 curve: 2.3.01 curve_name: bromine ... acetone curve_x: 1.10 shortname: 2.3.01_1.10_bromine--acetone geometry: NCIA_SH250x10:2.3.01_110 reference_value: -5.532 group: Br tags: "Br-O,scaling=1.10,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.01 bromine ... acetone 1.25 curve: 2.3.01 curve_name: bromine ... acetone curve_x: 1.25 shortname: 2.3.01_1.25_bromine--acetone geometry: NCIA_SH250x10:2.3.01_125 reference_value: -3.878 group: Br tags: "Br-O,scaling=1.25,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.01 bromine ... acetone 1.50 curve: 2.3.01 curve_name: bromine ... acetone curve_x: 1.50 shortname: 2.3.01_1.50_bromine--acetone geometry: NCIA_SH250x10:2.3.01_150 reference_value: -1.886 group: Br tags: "Br-O,scaling=1.50,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.01 bromine ... acetone 2.00 curve: 2.3.01 curve_name: bromine ... acetone curve_x: 2.00 shortname: 2.3.01_2.00_bromine--acetone geometry: NCIA_SH250x10:2.3.01_200 reference_value: -0.511 group: Br tags: "Br-O,scaling=2.00,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.02 bromobenzene ... acetone 0.80 curve: 2.3.02 curve_name: bromobenzene ... acetone curve_x: 0.80 shortname: 2.3.02_0.80_bromobenzene--acetone geometry: NCIA_SH250x10:2.3.02_080 reference_value: 1.888 group: Br tags: "Br-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.02 bromobenzene ... acetone 0.85 curve: 2.3.02 curve_name: bromobenzene ... acetone curve_x: 0.85 shortname: 2.3.02_0.85_bromobenzene--acetone geometry: NCIA_SH250x10:2.3.02_085 reference_value: -0.615 group: Br tags: "Br-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.02 bromobenzene ... acetone 0.90 curve: 2.3.02 curve_name: bromobenzene ... acetone curve_x: 0.90 shortname: 2.3.02_0.90_bromobenzene--acetone geometry: NCIA_SH250x10:2.3.02_090 reference_value: -1.816 group: Br tags: "Br-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.02 bromobenzene ... acetone 0.95 curve: 2.3.02 curve_name: bromobenzene ... acetone curve_x: 0.95 shortname: 2.3.02_0.95_bromobenzene--acetone geometry: NCIA_SH250x10:2.3.02_095 reference_value: -2.272 group: Br tags: "Br-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.02 bromobenzene ... acetone 1.00 curve: 2.3.02 curve_name: bromobenzene ... acetone curve_x: 1.00 shortname: 2.3.02_1.00_bromobenzene--acetone geometry: NCIA_SH250x10:2.3.02_100 reference_value: -2.324 group: Br tags: "Br-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.02 bromobenzene ... acetone 1.05 curve: 2.3.02 curve_name: bromobenzene ... acetone curve_x: 1.05 shortname: 2.3.02_1.05_bromobenzene--acetone geometry: NCIA_SH250x10:2.3.02_105 reference_value: -2.171 group: Br tags: "Br-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.02 bromobenzene ... acetone 1.10 curve: 2.3.02 curve_name: bromobenzene ... acetone curve_x: 1.10 shortname: 2.3.02_1.10_bromobenzene--acetone geometry: NCIA_SH250x10:2.3.02_110 reference_value: -1.929 group: Br tags: "Br-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.02 bromobenzene ... acetone 1.25 curve: 2.3.02 curve_name: bromobenzene ... acetone curve_x: 1.25 shortname: 2.3.02_1.25_bromobenzene--acetone geometry: NCIA_SH250x10:2.3.02_125 reference_value: -1.169 group: Br tags: "Br-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.02 bromobenzene ... acetone 1.50 curve: 2.3.02 curve_name: bromobenzene ... acetone curve_x: 1.50 shortname: 2.3.02_1.50_bromobenzene--acetone geometry: NCIA_SH250x10:2.3.02_150 reference_value: -0.421 group: Br tags: "Br-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.02 bromobenzene ... acetone 2.00 curve: 2.3.02 curve_name: bromobenzene ... acetone curve_x: 2.00 shortname: 2.3.02_2.00_bromobenzene--acetone geometry: NCIA_SH250x10:2.3.02_200 reference_value: -0.030 group: Br tags: "Br-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.03 trifluorobromomethane ... acetone 0.80 curve: 2.3.03 curve_name: trifluorobromomethane ... acetone curve_x: 0.80 shortname: 2.3.03_0.80_trifluorobromomethane--acetone geometry: NCIA_SH250x10:2.3.03_080 reference_value: 2.164 group: Br tags: "Br-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.03 trifluorobromomethane ... acetone 0.85 curve: 2.3.03 curve_name: trifluorobromomethane ... acetone curve_x: 0.85 shortname: 2.3.03_0.85_trifluorobromomethane--acetone geometry: NCIA_SH250x10:2.3.03_085 reference_value: -1.415 group: Br tags: "Br-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.03 trifluorobromomethane ... acetone 0.90 curve: 2.3.03 curve_name: trifluorobromomethane ... acetone curve_x: 0.90 shortname: 2.3.03_0.90_trifluorobromomethane--acetone geometry: NCIA_SH250x10:2.3.03_090 reference_value: -3.206 group: Br tags: "Br-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.03 trifluorobromomethane ... acetone 0.95 curve: 2.3.03 curve_name: trifluorobromomethane ... acetone curve_x: 0.95 shortname: 2.3.03_0.95_trifluorobromomethane--acetone geometry: NCIA_SH250x10:2.3.03_095 reference_value: -3.937 group: Br tags: "Br-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.03 trifluorobromomethane ... acetone 1.00 curve: 2.3.03 curve_name: trifluorobromomethane ... acetone curve_x: 1.00 shortname: 2.3.03_1.00_trifluorobromomethane--acetone geometry: NCIA_SH250x10:2.3.03_100 reference_value: -4.068 group: Br tags: "Br-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.03 trifluorobromomethane ... acetone 1.05 curve: 2.3.03 curve_name: trifluorobromomethane ... acetone curve_x: 1.05 shortname: 2.3.03_1.05_trifluorobromomethane--acetone geometry: NCIA_SH250x10:2.3.03_105 reference_value: -3.881 group: Br tags: "Br-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.03 trifluorobromomethane ... acetone 1.10 curve: 2.3.03 curve_name: trifluorobromomethane ... acetone curve_x: 1.10 shortname: 2.3.03_1.10_trifluorobromomethane--acetone geometry: NCIA_SH250x10:2.3.03_110 reference_value: -3.546 group: Br tags: "Br-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.03 trifluorobromomethane ... acetone 1.25 curve: 2.3.03 curve_name: trifluorobromomethane ... acetone curve_x: 1.25 shortname: 2.3.03_1.25_trifluorobromomethane--acetone geometry: NCIA_SH250x10:2.3.03_125 reference_value: -2.405 group: Br tags: "Br-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.03 trifluorobromomethane ... acetone 1.50 curve: 2.3.03 curve_name: trifluorobromomethane ... acetone curve_x: 1.50 shortname: 2.3.03_1.50_trifluorobromomethane--acetone geometry: NCIA_SH250x10:2.3.03_150 reference_value: -1.166 group: Br tags: "Br-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.03 trifluorobromomethane ... acetone 2.00 curve: 2.3.03 curve_name: trifluorobromomethane ... acetone curve_x: 2.00 shortname: 2.3.03_2.00_trifluorobromomethane--acetone geometry: NCIA_SH250x10:2.3.03_200 reference_value: -0.353 group: Br tags: "Br-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.04 bromomethane ... acetone 0.80 curve: 2.3.04 curve_name: bromomethane ... acetone curve_x: 0.80 shortname: 2.3.04_0.80_bromomethane--acetone geometry: NCIA_SH250x10:2.3.04_080 reference_value: 2.141 group: Br tags: "Br-O,scaling=0.80,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.04 bromomethane ... acetone 0.85 curve: 2.3.04 curve_name: bromomethane ... acetone curve_x: 0.85 shortname: 2.3.04_0.85_bromomethane--acetone geometry: NCIA_SH250x10:2.3.04_085 reference_value: -0.165 group: Br tags: "Br-O,scaling=0.85,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.04 bromomethane ... acetone 0.90 curve: 2.3.04 curve_name: bromomethane ... acetone curve_x: 0.90 shortname: 2.3.04_0.90_bromomethane--acetone geometry: NCIA_SH250x10:2.3.04_090 reference_value: -1.275 group: Br tags: "Br-O,scaling=0.90,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.04 bromomethane ... acetone 0.95 curve: 2.3.04 curve_name: bromomethane ... acetone curve_x: 0.95 shortname: 2.3.04_0.95_bromomethane--acetone geometry: NCIA_SH250x10:2.3.04_095 reference_value: -1.707 group: Br tags: "Br-O,scaling=0.95,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.04 bromomethane ... acetone 1.00 curve: 2.3.04 curve_name: bromomethane ... acetone curve_x: 1.00 shortname: 2.3.04_1.00_bromomethane--acetone geometry: NCIA_SH250x10:2.3.04_100 reference_value: -1.771 group: Br tags: "Br-O,scaling=1.00,equilibrium,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.04 bromomethane ... acetone 1.05 curve: 2.3.04 curve_name: bromomethane ... acetone curve_x: 1.05 shortname: 2.3.04_1.05_bromomethane--acetone geometry: NCIA_SH250x10:2.3.04_105 reference_value: -1.651 group: Br tags: "Br-O,scaling=1.05,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.04 bromomethane ... acetone 1.10 curve: 2.3.04 curve_name: bromomethane ... acetone curve_x: 1.10 shortname: 2.3.04_1.10_bromomethane--acetone geometry: NCIA_SH250x10:2.3.04_110 reference_value: -1.451 group: Br tags: "Br-O,scaling=1.10,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.04 bromomethane ... acetone 1.25 curve: 2.3.04 curve_name: bromomethane ... acetone curve_x: 1.25 shortname: 2.3.04_1.25_bromomethane--acetone geometry: NCIA_SH250x10:2.3.04_125 reference_value: -0.818 group: Br tags: "Br-O,scaling=1.25,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.04 bromomethane ... acetone 1.50 curve: 2.3.04 curve_name: bromomethane ... acetone curve_x: 1.50 shortname: 2.3.04_1.50_bromomethane--acetone geometry: NCIA_SH250x10:2.3.04_150 reference_value: -0.220 group: Br tags: "Br-O,scaling=1.50,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.04 bromomethane ... acetone 2.00 curve: 2.3.04 curve_name: bromomethane ... acetone curve_x: 2.00 shortname: 2.3.04_2.00_bromomethane--acetone geometry: NCIA_SH250x10:2.3.04_200 reference_value: 0.046 group: Br tags: "Br-O,scaling=2.00,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.05 bromine ... furan 0.80 curve: 2.3.05 curve_name: bromine ... furan curve_x: 0.80 shortname: 2.3.05_0.80_bromine--furan geometry: NCIA_SH250x10:2.3.05_080 reference_value: 2.833 group: Br tags: "Br-O,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.05 bromine ... furan 0.85 curve: 2.3.05 curve_name: bromine ... furan curve_x: 0.85 shortname: 2.3.05_0.85_bromine--furan geometry: NCIA_SH250x10:2.3.05_085 reference_value: -0.825 group: Br tags: "Br-O,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.05 bromine ... furan 0.90 curve: 2.3.05 curve_name: bromine ... furan curve_x: 0.90 shortname: 2.3.05_0.90_bromine--furan geometry: NCIA_SH250x10:2.3.05_090 reference_value: -2.656 group: Br tags: "Br-O,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.05 bromine ... furan 0.95 curve: 2.3.05 curve_name: bromine ... furan curve_x: 0.95 shortname: 2.3.05_0.95_bromine--furan geometry: NCIA_SH250x10:2.3.05_095 reference_value: -3.407 group: Br tags: "Br-O,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.05 bromine ... furan 1.00 curve: 2.3.05 curve_name: bromine ... furan curve_x: 1.00 shortname: 2.3.05_1.00_bromine--furan geometry: NCIA_SH250x10:2.3.05_100 reference_value: -3.552 group: Br tags: "Br-O,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.05 bromine ... furan 1.05 curve: 2.3.05 curve_name: bromine ... furan curve_x: 1.05 shortname: 2.3.05_1.05_bromine--furan geometry: NCIA_SH250x10:2.3.05_105 reference_value: -3.379 group: Br tags: "Br-O,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.05 bromine ... furan 1.10 curve: 2.3.05 curve_name: bromine ... furan curve_x: 1.10 shortname: 2.3.05_1.10_bromine--furan geometry: NCIA_SH250x10:2.3.05_110 reference_value: -3.059 group: Br tags: "Br-O,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.05 bromine ... furan 1.25 curve: 2.3.05 curve_name: bromine ... furan curve_x: 1.25 shortname: 2.3.05_1.25_bromine--furan geometry: NCIA_SH250x10:2.3.05_125 reference_value: -1.988 group: Br tags: "Br-O,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.05 bromine ... furan 1.50 curve: 2.3.05 curve_name: bromine ... furan curve_x: 1.50 shortname: 2.3.05_1.50_bromine--furan geometry: NCIA_SH250x10:2.3.05_150 reference_value: -0.884 group: Br tags: "Br-O,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.05 bromine ... furan 2.00 curve: 2.3.05 curve_name: bromine ... furan curve_x: 2.00 shortname: 2.3.05_2.00_bromine--furan geometry: NCIA_SH250x10:2.3.05_200 reference_value: -0.219 group: Br tags: "Br-O,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.06 bromobenzene ... furan 0.80 curve: 2.3.06 curve_name: bromobenzene ... furan curve_x: 0.80 shortname: 2.3.06_0.80_bromobenzene--furan geometry: NCIA_SH250x10:2.3.06_080 reference_value: 1.782 group: Br tags: "Br-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.06 bromobenzene ... furan 0.85 curve: 2.3.06 curve_name: bromobenzene ... furan curve_x: 0.85 shortname: 2.3.06_0.85_bromobenzene--furan geometry: NCIA_SH250x10:2.3.06_085 reference_value: -0.506 group: Br tags: "Br-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.06 bromobenzene ... furan 0.90 curve: 2.3.06 curve_name: bromobenzene ... furan curve_x: 0.90 shortname: 2.3.06_0.90_bromobenzene--furan geometry: NCIA_SH250x10:2.3.06_090 reference_value: -1.537 group: Br tags: "Br-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.06 bromobenzene ... furan 0.95 curve: 2.3.06 curve_name: bromobenzene ... furan curve_x: 0.95 shortname: 2.3.06_0.95_bromobenzene--furan geometry: NCIA_SH250x10:2.3.06_095 reference_value: -1.887 group: Br tags: "Br-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.06 bromobenzene ... furan 1.00 curve: 2.3.06 curve_name: bromobenzene ... furan curve_x: 1.00 shortname: 2.3.06_1.00_bromobenzene--furan geometry: NCIA_SH250x10:2.3.06_100 reference_value: -1.888 group: Br tags: "Br-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.06 bromobenzene ... furan 1.05 curve: 2.3.06 curve_name: bromobenzene ... furan curve_x: 1.05 shortname: 2.3.06_1.05_bromobenzene--furan geometry: NCIA_SH250x10:2.3.06_105 reference_value: -1.728 group: Br tags: "Br-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.06 bromobenzene ... furan 1.10 curve: 2.3.06 curve_name: bromobenzene ... furan curve_x: 1.10 shortname: 2.3.06_1.10_bromobenzene--furan geometry: NCIA_SH250x10:2.3.06_110 reference_value: -1.509 group: Br tags: "Br-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.06 bromobenzene ... furan 1.25 curve: 2.3.06 curve_name: bromobenzene ... furan curve_x: 1.25 shortname: 2.3.06_1.25_bromobenzene--furan geometry: NCIA_SH250x10:2.3.06_125 reference_value: -0.889 group: Br tags: "Br-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.06 bromobenzene ... furan 1.50 curve: 2.3.06 curve_name: bromobenzene ... furan curve_x: 1.50 shortname: 2.3.06_1.50_bromobenzene--furan geometry: NCIA_SH250x10:2.3.06_150 reference_value: -0.340 group: Br tags: "Br-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.06 bromobenzene ... furan 2.00 curve: 2.3.06 curve_name: bromobenzene ... furan curve_x: 2.00 shortname: 2.3.06_2.00_bromobenzene--furan geometry: NCIA_SH250x10:2.3.06_200 reference_value: -0.059 group: Br tags: "Br-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.07 trifluorobromomethane ... furan 0.80 curve: 2.3.07 curve_name: trifluorobromomethane ... furan curve_x: 0.80 shortname: 2.3.07_0.80_trifluorobromomethane--furan geometry: NCIA_SH250x10:2.3.07_080 reference_value: 1.956 group: Br tags: "Br-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.07 trifluorobromomethane ... furan 0.85 curve: 2.3.07 curve_name: trifluorobromomethane ... furan curve_x: 0.85 shortname: 2.3.07_0.85_trifluorobromomethane--furan geometry: NCIA_SH250x10:2.3.07_085 reference_value: -0.835 group: Br tags: "Br-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.07 trifluorobromomethane ... furan 0.90 curve: 2.3.07 curve_name: trifluorobromomethane ... furan curve_x: 0.90 shortname: 2.3.07_0.90_trifluorobromomethane--furan geometry: NCIA_SH250x10:2.3.07_090 reference_value: -2.122 group: Br tags: "Br-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.07 trifluorobromomethane ... furan 0.95 curve: 2.3.07 curve_name: trifluorobromomethane ... furan curve_x: 0.95 shortname: 2.3.07_0.95_trifluorobromomethane--furan geometry: NCIA_SH250x10:2.3.07_095 reference_value: -2.576 group: Br tags: "Br-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.07 trifluorobromomethane ... furan 1.00 curve: 2.3.07 curve_name: trifluorobromomethane ... furan curve_x: 1.00 shortname: 2.3.07_1.00_trifluorobromomethane--furan geometry: NCIA_SH250x10:2.3.07_100 reference_value: -2.592 group: Br tags: "Br-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.07 trifluorobromomethane ... furan 1.05 curve: 2.3.07 curve_name: trifluorobromomethane ... furan curve_x: 1.05 shortname: 2.3.07_1.05_trifluorobromomethane--furan geometry: NCIA_SH250x10:2.3.07_105 reference_value: -2.402 group: Br tags: "Br-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.07 trifluorobromomethane ... furan 1.10 curve: 2.3.07 curve_name: trifluorobromomethane ... furan curve_x: 1.10 shortname: 2.3.07_1.10_trifluorobromomethane--furan geometry: NCIA_SH250x10:2.3.07_110 reference_value: -2.131 group: Br tags: "Br-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.07 trifluorobromomethane ... furan 1.25 curve: 2.3.07 curve_name: trifluorobromomethane ... furan curve_x: 1.25 shortname: 2.3.07_1.25_trifluorobromomethane--furan geometry: NCIA_SH250x10:2.3.07_125 reference_value: -1.335 group: Br tags: "Br-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.07 trifluorobromomethane ... furan 1.50 curve: 2.3.07 curve_name: trifluorobromomethane ... furan curve_x: 1.50 shortname: 2.3.07_1.50_trifluorobromomethane--furan geometry: NCIA_SH250x10:2.3.07_150 reference_value: -0.592 group: Br tags: "Br-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.07 trifluorobromomethane ... furan 2.00 curve: 2.3.07 curve_name: trifluorobromomethane ... furan curve_x: 2.00 shortname: 2.3.07_2.00_trifluorobromomethane--furan geometry: NCIA_SH250x10:2.3.07_200 reference_value: -0.164 group: Br tags: "Br-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.08 bromomethane ... furan 0.80 curve: 2.3.08 curve_name: bromomethane ... furan curve_x: 0.80 shortname: 2.3.08_0.80_bromomethane--furan geometry: NCIA_SH250x10:2.3.08_080 reference_value: 1.862 group: Br tags: "Br-O,scaling=0.80,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.08 bromomethane ... furan 0.85 curve: 2.3.08 curve_name: bromomethane ... furan curve_x: 0.85 shortname: 2.3.08_0.85_bromomethane--furan geometry: NCIA_SH250x10:2.3.08_085 reference_value: -0.276 group: Br tags: "Br-O,scaling=0.85,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.08 bromomethane ... furan 0.90 curve: 2.3.08 curve_name: bromomethane ... furan curve_x: 0.90 shortname: 2.3.08_0.90_bromomethane--furan geometry: NCIA_SH250x10:2.3.08_090 reference_value: -1.240 group: Br tags: "Br-O,scaling=0.90,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.08 bromomethane ... furan 0.95 curve: 2.3.08 curve_name: bromomethane ... furan curve_x: 0.95 shortname: 2.3.08_0.95_bromomethane--furan geometry: NCIA_SH250x10:2.3.08_095 reference_value: -1.570 group: Br tags: "Br-O,scaling=0.95,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.08 bromomethane ... furan 1.00 curve: 2.3.08 curve_name: bromomethane ... furan curve_x: 1.00 shortname: 2.3.08_1.00_bromomethane--furan geometry: NCIA_SH250x10:2.3.08_100 reference_value: -1.577 group: Br tags: "Br-O,scaling=1.00,equilibrium,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.08 bromomethane ... furan 1.05 curve: 2.3.08 curve_name: bromomethane ... furan curve_x: 1.05 shortname: 2.3.08_1.05_bromomethane--furan geometry: NCIA_SH250x10:2.3.08_105 reference_value: -1.437 group: Br tags: "Br-O,scaling=1.05,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.08 bromomethane ... furan 1.10 curve: 2.3.08 curve_name: bromomethane ... furan curve_x: 1.10 shortname: 2.3.08_1.10_bromomethane--furan geometry: NCIA_SH250x10:2.3.08_110 reference_value: -1.244 group: Br tags: "Br-O,scaling=1.10,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.08 bromomethane ... furan 1.25 curve: 2.3.08 curve_name: bromomethane ... furan curve_x: 1.25 shortname: 2.3.08_1.25_bromomethane--furan geometry: NCIA_SH250x10:2.3.08_125 reference_value: -0.701 group: Br tags: "Br-O,scaling=1.25,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.08 bromomethane ... furan 1.50 curve: 2.3.08 curve_name: bromomethane ... furan curve_x: 1.50 shortname: 2.3.08_1.50_bromomethane--furan geometry: NCIA_SH250x10:2.3.08_150 reference_value: -0.238 group: Br tags: "Br-O,scaling=1.50,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.08 bromomethane ... furan 2.00 curve: 2.3.08 curve_name: bromomethane ... furan curve_x: 2.00 shortname: 2.3.08_2.00_bromomethane--furan geometry: NCIA_SH250x10:2.3.08_200 reference_value: -0.023 group: Br tags: "Br-O,scaling=2.00,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.09 bromine ... nitromethane 0.80 curve: 2.3.09 curve_name: bromine ... nitromethane curve_x: 0.80 shortname: 2.3.09_0.80_bromine--nitromethane geometry: NCIA_SH250x10:2.3.09_080 reference_value: 2.321 group: Br tags: "Br-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.09 bromine ... nitromethane 0.85 curve: 2.3.09 curve_name: bromine ... nitromethane curve_x: 0.85 shortname: 2.3.09_0.85_bromine--nitromethane geometry: NCIA_SH250x10:2.3.09_085 reference_value: -1.220 group: Br tags: "Br-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.09 bromine ... nitromethane 0.90 curve: 2.3.09 curve_name: bromine ... nitromethane curve_x: 0.90 shortname: 2.3.09_0.90_bromine--nitromethane geometry: NCIA_SH250x10:2.3.09_090 reference_value: -3.032 group: Br tags: "Br-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.09 bromine ... nitromethane 0.95 curve: 2.3.09 curve_name: bromine ... nitromethane curve_x: 0.95 shortname: 2.3.09_0.95_bromine--nitromethane geometry: NCIA_SH250x10:2.3.09_095 reference_value: -3.804 group: Br tags: "Br-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.09 bromine ... nitromethane 1.00 curve: 2.3.09 curve_name: bromine ... nitromethane curve_x: 1.00 shortname: 2.3.09_1.00_bromine--nitromethane geometry: NCIA_SH250x10:2.3.09_100 reference_value: -3.975 group: Br tags: "Br-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.09 bromine ... nitromethane 1.05 curve: 2.3.09 curve_name: bromine ... nitromethane curve_x: 1.05 shortname: 2.3.09_1.05_bromine--nitromethane geometry: NCIA_SH250x10:2.3.09_105 reference_value: -3.821 group: Br tags: "Br-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.09 bromine ... nitromethane 1.10 curve: 2.3.09 curve_name: bromine ... nitromethane curve_x: 1.10 shortname: 2.3.09_1.10_bromine--nitromethane geometry: NCIA_SH250x10:2.3.09_110 reference_value: -3.508 group: Br tags: "Br-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.09 bromine ... nitromethane 1.25 curve: 2.3.09 curve_name: bromine ... nitromethane curve_x: 1.25 shortname: 2.3.09_1.25_bromine--nitromethane geometry: NCIA_SH250x10:2.3.09_125 reference_value: -2.408 group: Br tags: "Br-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.09 bromine ... nitromethane 1.50 curve: 2.3.09 curve_name: bromine ... nitromethane curve_x: 1.50 shortname: 2.3.09_1.50_bromine--nitromethane geometry: NCIA_SH250x10:2.3.09_150 reference_value: -1.191 group: Br tags: "Br-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.09 bromine ... nitromethane 2.00 curve: 2.3.09 curve_name: bromine ... nitromethane curve_x: 2.00 shortname: 2.3.09_2.00_bromine--nitromethane geometry: NCIA_SH250x10:2.3.09_200 reference_value: -0.376 group: Br tags: "Br-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.10 trifluorobromomethane ... nitromethane 0.80 curve: 2.3.10 curve_name: trifluorobromomethane ... nitromethane curve_x: 0.80 shortname: 2.3.10_0.80_trifluorobromomethane--nitromethane geometry: NCIA_SH250x10:2.3.10_080 reference_value: 1.391 group: Br tags: "Br-O,scaling=0.80,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.10 trifluorobromomethane ... nitromethane 0.85 curve: 2.3.10 curve_name: trifluorobromomethane ... nitromethane curve_x: 0.85 shortname: 2.3.10_0.85_trifluorobromomethane--nitromethane geometry: NCIA_SH250x10:2.3.10_085 reference_value: -1.211 group: Br tags: "Br-O,scaling=0.85,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.10 trifluorobromomethane ... nitromethane 0.90 curve: 2.3.10 curve_name: trifluorobromomethane ... nitromethane curve_x: 0.90 shortname: 2.3.10_0.90_trifluorobromomethane--nitromethane geometry: NCIA_SH250x10:2.3.10_090 reference_value: -2.445 group: Br tags: "Br-O,scaling=0.90,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.10 trifluorobromomethane ... nitromethane 0.95 curve: 2.3.10 curve_name: trifluorobromomethane ... nitromethane curve_x: 0.95 shortname: 2.3.10_0.95_trifluorobromomethane--nitromethane geometry: NCIA_SH250x10:2.3.10_095 reference_value: -2.901 group: Br tags: "Br-O,scaling=0.95,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.10 trifluorobromomethane ... nitromethane 1.00 curve: 2.3.10 curve_name: trifluorobromomethane ... nitromethane curve_x: 1.00 shortname: 2.3.10_1.00_trifluorobromomethane--nitromethane geometry: NCIA_SH250x10:2.3.10_100 reference_value: -2.938 group: Br tags: "Br-O,scaling=1.00,equilibrium,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.10 trifluorobromomethane ... nitromethane 1.05 curve: 2.3.10 curve_name: trifluorobromomethane ... nitromethane curve_x: 1.05 shortname: 2.3.10_1.05_trifluorobromomethane--nitromethane geometry: NCIA_SH250x10:2.3.10_105 reference_value: -2.767 group: Br tags: "Br-O,scaling=1.05,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.10 trifluorobromomethane ... nitromethane 1.10 curve: 2.3.10 curve_name: trifluorobromomethane ... nitromethane curve_x: 1.10 shortname: 2.3.10_1.10_trifluorobromomethane--nitromethane geometry: NCIA_SH250x10:2.3.10_110 reference_value: -2.506 group: Br tags: "Br-O,scaling=1.10,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.10 trifluorobromomethane ... nitromethane 1.25 curve: 2.3.10 curve_name: trifluorobromomethane ... nitromethane curve_x: 1.25 shortname: 2.3.10_1.25_trifluorobromomethane--nitromethane geometry: NCIA_SH250x10:2.3.10_125 reference_value: -1.701 group: Br tags: "Br-O,scaling=1.25,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.10 trifluorobromomethane ... nitromethane 1.50 curve: 2.3.10 curve_name: trifluorobromomethane ... nitromethane curve_x: 1.50 shortname: 2.3.10_1.50_trifluorobromomethane--nitromethane geometry: NCIA_SH250x10:2.3.10_150 reference_value: -0.877 group: Br tags: "Br-O,scaling=1.50,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.10 trifluorobromomethane ... nitromethane 2.00 curve: 2.3.10 curve_name: trifluorobromomethane ... nitromethane curve_x: 2.00 shortname: 2.3.10_2.00_trifluorobromomethane--nitromethane geometry: NCIA_SH250x10:2.3.10_200 reference_value: -0.318 group: Br tags: "Br-O,scaling=2.00,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.11 bromine ... pyridine-N-oxide 0.80 curve: 2.3.11 curve_name: bromine ... pyridine-N-oxide curve_x: 0.80 shortname: 2.3.11_0.80_bromine--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.11_080 reference_value: 1.126 group: Br tags: "Br-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.11 bromine ... pyridine-N-oxide 0.85 curve: 2.3.11 curve_name: bromine ... pyridine-N-oxide curve_x: 0.85 shortname: 2.3.11_0.85_bromine--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.11_085 reference_value: -5.317 group: Br tags: "Br-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.11 bromine ... pyridine-N-oxide 0.90 curve: 2.3.11 curve_name: bromine ... pyridine-N-oxide curve_x: 0.90 shortname: 2.3.11_0.90_bromine--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.11_090 reference_value: -8.556 group: Br tags: "Br-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.11 bromine ... pyridine-N-oxide 0.95 curve: 2.3.11 curve_name: bromine ... pyridine-N-oxide curve_x: 0.95 shortname: 2.3.11_0.95_bromine--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.11_095 reference_value: -9.830 group: Br tags: "Br-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.11 bromine ... pyridine-N-oxide 1.00 curve: 2.3.11 curve_name: bromine ... pyridine-N-oxide curve_x: 1.00 shortname: 2.3.11_1.00_bromine--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.11_100 reference_value: -9.950 group: Br tags: "Br-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.11 bromine ... pyridine-N-oxide 1.05 curve: 2.3.11 curve_name: bromine ... pyridine-N-oxide curve_x: 1.05 shortname: 2.3.11_1.05_bromine--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.11_105 reference_value: -9.442 group: Br tags: "Br-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.11 bromine ... pyridine-N-oxide 1.10 curve: 2.3.11 curve_name: bromine ... pyridine-N-oxide curve_x: 1.10 shortname: 2.3.11_1.10_bromine--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.11_110 reference_value: -8.627 group: Br tags: "Br-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.11 bromine ... pyridine-N-oxide 1.25 curve: 2.3.11 curve_name: bromine ... pyridine-N-oxide curve_x: 1.25 shortname: 2.3.11_1.25_bromine--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.11_125 reference_value: -5.907 group: Br tags: "Br-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.11 bromine ... pyridine-N-oxide 1.50 curve: 2.3.11 curve_name: bromine ... pyridine-N-oxide curve_x: 1.50 shortname: 2.3.11_1.50_bromine--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.11_150 reference_value: -2.869 group: Br tags: "Br-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.11 bromine ... pyridine-N-oxide 2.00 curve: 2.3.11 curve_name: bromine ... pyridine-N-oxide curve_x: 2.00 shortname: 2.3.11_2.00_bromine--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.11_200 reference_value: -0.812 group: Br tags: "Br-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.12 bromobenzene ... pyridine-N-oxide 0.80 curve: 2.3.12 curve_name: bromobenzene ... pyridine-N-oxide curve_x: 0.80 shortname: 2.3.12_0.80_bromobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.12_080 reference_value: 1.493 group: Br tags: "Br-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.12 bromobenzene ... pyridine-N-oxide 0.85 curve: 2.3.12 curve_name: bromobenzene ... pyridine-N-oxide curve_x: 0.85 shortname: 2.3.12_0.85_bromobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.12_085 reference_value: -1.180 group: Br tags: "Br-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.12 bromobenzene ... pyridine-N-oxide 0.90 curve: 2.3.12 curve_name: bromobenzene ... pyridine-N-oxide curve_x: 0.90 shortname: 2.3.12_0.90_bromobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.12_090 reference_value: -2.466 group: Br tags: "Br-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.12 bromobenzene ... pyridine-N-oxide 0.95 curve: 2.3.12 curve_name: bromobenzene ... pyridine-N-oxide curve_x: 0.95 shortname: 2.3.12_0.95_bromobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.12_095 reference_value: -2.943 group: Br tags: "Br-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.12 bromobenzene ... pyridine-N-oxide 1.00 curve: 2.3.12 curve_name: bromobenzene ... pyridine-N-oxide curve_x: 1.00 shortname: 2.3.12_1.00_bromobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.12_100 reference_value: -2.971 group: Br tags: "Br-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.12 bromobenzene ... pyridine-N-oxide 1.05 curve: 2.3.12 curve_name: bromobenzene ... pyridine-N-oxide curve_x: 1.05 shortname: 2.3.12_1.05_bromobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.12_105 reference_value: -2.767 group: Br tags: "Br-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.12 bromobenzene ... pyridine-N-oxide 1.10 curve: 2.3.12 curve_name: bromobenzene ... pyridine-N-oxide curve_x: 1.10 shortname: 2.3.12_1.10_bromobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.12_110 reference_value: -2.460 group: Br tags: "Br-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.12 bromobenzene ... pyridine-N-oxide 1.25 curve: 2.3.12 curve_name: bromobenzene ... pyridine-N-oxide curve_x: 1.25 shortname: 2.3.12_1.25_bromobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.12_125 reference_value: -1.501 group: Br tags: "Br-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.12 bromobenzene ... pyridine-N-oxide 1.50 curve: 2.3.12 curve_name: bromobenzene ... pyridine-N-oxide curve_x: 1.50 shortname: 2.3.12_1.50_bromobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.12_150 reference_value: -0.545 group: Br tags: "Br-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.12 bromobenzene ... pyridine-N-oxide 2.00 curve: 2.3.12 curve_name: bromobenzene ... pyridine-N-oxide curve_x: 2.00 shortname: 2.3.12_2.00_bromobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.12_200 reference_value: -0.040 group: Br tags: "Br-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.13 trifluorobromomethane ... pyridine-N-oxide 0.80 curve: 2.3.13 curve_name: trifluorobromomethane ... pyridine-N-oxide curve_x: 0.80 shortname: 2.3.13_0.80_trifluorobromomethane--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.13_080 reference_value: 1.670 group: Br tags: "Br-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.13 trifluorobromomethane ... pyridine-N-oxide 0.85 curve: 2.3.13 curve_name: trifluorobromomethane ... pyridine-N-oxide curve_x: 0.85 shortname: 2.3.13_0.85_trifluorobromomethane--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.13_085 reference_value: -2.697 group: Br tags: "Br-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.13 trifluorobromomethane ... pyridine-N-oxide 0.90 curve: 2.3.13 curve_name: trifluorobromomethane ... pyridine-N-oxide curve_x: 0.90 shortname: 2.3.13_0.90_trifluorobromomethane--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.13_090 reference_value: -4.851 group: Br tags: "Br-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.13 trifluorobromomethane ... pyridine-N-oxide 0.95 curve: 2.3.13 curve_name: trifluorobromomethane ... pyridine-N-oxide curve_x: 0.95 shortname: 2.3.13_0.95_trifluorobromomethane--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.13_095 reference_value: -5.687 group: Br tags: "Br-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.13 trifluorobromomethane ... pyridine-N-oxide 1.00 curve: 2.3.13 curve_name: trifluorobromomethane ... pyridine-N-oxide curve_x: 1.00 shortname: 2.3.13_1.00_trifluorobromomethane--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.13_100 reference_value: -5.779 group: Br tags: "Br-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.13 trifluorobromomethane ... pyridine-N-oxide 1.05 curve: 2.3.13 curve_name: trifluorobromomethane ... pyridine-N-oxide curve_x: 1.05 shortname: 2.3.13_1.05_trifluorobromomethane--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.13_105 reference_value: -5.474 group: Br tags: "Br-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.13 trifluorobromomethane ... pyridine-N-oxide 1.10 curve: 2.3.13 curve_name: trifluorobromomethane ... pyridine-N-oxide curve_x: 1.10 shortname: 2.3.13_1.10_trifluorobromomethane--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.13_110 reference_value: -4.985 group: Br tags: "Br-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.13 trifluorobromomethane ... pyridine-N-oxide 1.25 curve: 2.3.13 curve_name: trifluorobromomethane ... pyridine-N-oxide curve_x: 1.25 shortname: 2.3.13_1.25_trifluorobromomethane--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.13_125 reference_value: -3.383 group: Br tags: "Br-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.13 trifluorobromomethane ... pyridine-N-oxide 1.50 curve: 2.3.13 curve_name: trifluorobromomethane ... pyridine-N-oxide curve_x: 1.50 shortname: 2.3.13_1.50_trifluorobromomethane--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.13_150 reference_value: -1.659 group: Br tags: "Br-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.13 trifluorobromomethane ... pyridine-N-oxide 2.00 curve: 2.3.13 curve_name: trifluorobromomethane ... pyridine-N-oxide curve_x: 2.00 shortname: 2.3.13_2.00_trifluorobromomethane--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.13_200 reference_value: -0.513 group: Br tags: "Br-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.14 bromomethane ... pyridine-N-oxide 0.80 curve: 2.3.14 curve_name: bromomethane ... pyridine-N-oxide curve_x: 0.80 shortname: 2.3.14_0.80_bromomethane--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.14_080 reference_value: 2.095 group: Br tags: "Br-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.14 bromomethane ... pyridine-N-oxide 0.85 curve: 2.3.14 curve_name: bromomethane ... pyridine-N-oxide curve_x: 0.85 shortname: 2.3.14_0.85_bromomethane--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.14_085 reference_value: -0.954 group: Br tags: "Br-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.14 bromomethane ... pyridine-N-oxide 0.90 curve: 2.3.14 curve_name: bromomethane ... pyridine-N-oxide curve_x: 0.90 shortname: 2.3.14_0.90_bromomethane--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.14_090 reference_value: -2.357 group: Br tags: "Br-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.14 bromomethane ... pyridine-N-oxide 0.95 curve: 2.3.14 curve_name: bromomethane ... pyridine-N-oxide curve_x: 0.95 shortname: 2.3.14_0.95_bromomethane--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.14_095 reference_value: -2.834 group: Br tags: "Br-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.14 bromomethane ... pyridine-N-oxide 1.00 curve: 2.3.14 curve_name: bromomethane ... pyridine-N-oxide curve_x: 1.00 shortname: 2.3.14_1.00_bromomethane--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.14_100 reference_value: -2.821 group: Br tags: "Br-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.14 bromomethane ... pyridine-N-oxide 1.05 curve: 2.3.14 curve_name: bromomethane ... pyridine-N-oxide curve_x: 1.05 shortname: 2.3.14_1.05_bromomethane--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.14_105 reference_value: -2.574 group: Br tags: "Br-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.14 bromomethane ... pyridine-N-oxide 1.10 curve: 2.3.14 curve_name: bromomethane ... pyridine-N-oxide curve_x: 1.10 shortname: 2.3.14_1.10_bromomethane--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.14_110 reference_value: -2.233 group: Br tags: "Br-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.14 bromomethane ... pyridine-N-oxide 1.25 curve: 2.3.14 curve_name: bromomethane ... pyridine-N-oxide curve_x: 1.25 shortname: 2.3.14_1.25_bromomethane--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.14_125 reference_value: -1.258 group: Br tags: "Br-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.14 bromomethane ... pyridine-N-oxide 1.50 curve: 2.3.14 curve_name: bromomethane ... pyridine-N-oxide curve_x: 1.50 shortname: 2.3.14_1.50_bromomethane--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.14_150 reference_value: -0.388 group: Br tags: "Br-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.3.14 bromomethane ... pyridine-N-oxide 2.00 curve: 2.3.14 curve_name: bromomethane ... pyridine-N-oxide curve_x: 2.00 shortname: 2.3.14_2.00_bromomethane--pyridine-N-oxide geometry: NCIA_SH250x10:2.3.14_200 reference_value: 0.012 group: Br tags: "Br-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.01 bromine ... dimethylthioether 0.80 curve: 2.4.01 curve_name: bromine ... dimethylthioether curve_x: 0.80 shortname: 2.4.01_0.80_bromine--dimethylthioether geometry: NCIA_SH250x10:2.4.01_080 reference_value: 1.998 group: Br tags: "Br-S,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.01 bromine ... dimethylthioether 0.85 curve: 2.4.01 curve_name: bromine ... dimethylthioether curve_x: 0.85 shortname: 2.4.01_0.85_bromine--dimethylthioether geometry: NCIA_SH250x10:2.4.01_085 reference_value: -6.352 group: Br tags: "Br-S,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.01 bromine ... dimethylthioether 0.90 curve: 2.4.01 curve_name: bromine ... dimethylthioether curve_x: 0.90 shortname: 2.4.01_0.90_bromine--dimethylthioether geometry: NCIA_SH250x10:2.4.01_090 reference_value: -10.501 group: Br tags: "Br-S,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.01 bromine ... dimethylthioether 0.95 curve: 2.4.01 curve_name: bromine ... dimethylthioether curve_x: 0.95 shortname: 2.4.01_0.95_bromine--dimethylthioether geometry: NCIA_SH250x10:2.4.01_095 reference_value: -12.056 group: Br tags: "Br-S,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.01 bromine ... dimethylthioether 1.00 curve: 2.4.01 curve_name: bromine ... dimethylthioether curve_x: 1.00 shortname: 2.4.01_1.00_bromine--dimethylthioether geometry: NCIA_SH250x10:2.4.01_100 reference_value: -12.078 group: Br tags: "Br-S,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.01 bromine ... dimethylthioether 1.05 curve: 2.4.01 curve_name: bromine ... dimethylthioether curve_x: 1.05 shortname: 2.4.01_1.05_bromine--dimethylthioether geometry: NCIA_SH250x10:2.4.01_105 reference_value: -11.271 group: Br tags: "Br-S,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.01 bromine ... dimethylthioether 1.10 curve: 2.4.01 curve_name: bromine ... dimethylthioether curve_x: 1.10 shortname: 2.4.01_1.10_bromine--dimethylthioether geometry: NCIA_SH250x10:2.4.01_110 reference_value: -10.084 group: Br tags: "Br-S,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.01 bromine ... dimethylthioether 1.25 curve: 2.4.01 curve_name: bromine ... dimethylthioether curve_x: 1.25 shortname: 2.4.01_1.25_bromine--dimethylthioether geometry: NCIA_SH250x10:2.4.01_125 reference_value: -6.381 group: Br tags: "Br-S,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.01 bromine ... dimethylthioether 1.50 curve: 2.4.01 curve_name: bromine ... dimethylthioether curve_x: 1.50 shortname: 2.4.01_1.50_bromine--dimethylthioether geometry: NCIA_SH250x10:2.4.01_150 reference_value: -2.666 group: Br tags: "Br-S,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.01 bromine ... dimethylthioether 2.00 curve: 2.4.01 curve_name: bromine ... dimethylthioether curve_x: 2.00 shortname: 2.4.01_2.00_bromine--dimethylthioether geometry: NCIA_SH250x10:2.4.01_200 reference_value: -0.574 group: Br tags: "Br-S,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.02 trifluorobromomethane ... dimethylthioether 0.80 curve: 2.4.02 curve_name: trifluorobromomethane ... dimethylthioether curve_x: 0.80 shortname: 2.4.02_0.80_trifluorobromomethane--dimethylthioether geometry: NCIA_SH250x10:2.4.02_080 reference_value: 4.423 group: Br tags: "Br-S,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.02 trifluorobromomethane ... dimethylthioether 0.85 curve: 2.4.02 curve_name: trifluorobromomethane ... dimethylthioether curve_x: 0.85 shortname: 2.4.02_0.85_trifluorobromomethane--dimethylthioether geometry: NCIA_SH250x10:2.4.02_085 reference_value: -0.550 group: Br tags: "Br-S,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.02 trifluorobromomethane ... dimethylthioether 0.90 curve: 2.4.02 curve_name: trifluorobromomethane ... dimethylthioether curve_x: 0.90 shortname: 2.4.02_0.90_trifluorobromomethane--dimethylthioether geometry: NCIA_SH250x10:2.4.02_090 reference_value: -3.060 group: Br tags: "Br-S,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.02 trifluorobromomethane ... dimethylthioether 0.95 curve: 2.4.02 curve_name: trifluorobromomethane ... dimethylthioether curve_x: 0.95 shortname: 2.4.02_0.95_trifluorobromomethane--dimethylthioether geometry: NCIA_SH250x10:2.4.02_095 reference_value: -4.116 group: Br tags: "Br-S,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.02 trifluorobromomethane ... dimethylthioether 1.00 curve: 2.4.02 curve_name: trifluorobromomethane ... dimethylthioether curve_x: 1.00 shortname: 2.4.02_1.00_trifluorobromomethane--dimethylthioether geometry: NCIA_SH250x10:2.4.02_100 reference_value: -4.346 group: Br tags: "Br-S,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.02 trifluorobromomethane ... dimethylthioether 1.05 curve: 2.4.02 curve_name: trifluorobromomethane ... dimethylthioether curve_x: 1.05 shortname: 2.4.02_1.05_trifluorobromomethane--dimethylthioether geometry: NCIA_SH250x10:2.4.02_105 reference_value: -4.142 group: Br tags: "Br-S,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.02 trifluorobromomethane ... dimethylthioether 1.10 curve: 2.4.02 curve_name: trifluorobromomethane ... dimethylthioether curve_x: 1.10 shortname: 2.4.02_1.10_trifluorobromomethane--dimethylthioether geometry: NCIA_SH250x10:2.4.02_110 reference_value: -3.735 group: Br tags: "Br-S,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.02 trifluorobromomethane ... dimethylthioether 1.25 curve: 2.4.02 curve_name: trifluorobromomethane ... dimethylthioether curve_x: 1.25 shortname: 2.4.02_1.25_trifluorobromomethane--dimethylthioether geometry: NCIA_SH250x10:2.4.02_125 reference_value: -2.355 group: Br tags: "Br-S,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.02 trifluorobromomethane ... dimethylthioether 1.50 curve: 2.4.02 curve_name: trifluorobromomethane ... dimethylthioether curve_x: 1.50 shortname: 2.4.02_1.50_trifluorobromomethane--dimethylthioether geometry: NCIA_SH250x10:2.4.02_150 reference_value: -0.968 group: Br tags: "Br-S,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.02 trifluorobromomethane ... dimethylthioether 2.00 curve: 2.4.02 curve_name: trifluorobromomethane ... dimethylthioether curve_x: 2.00 shortname: 2.4.02_2.00_trifluorobromomethane--dimethylthioether geometry: NCIA_SH250x10:2.4.02_200 reference_value: -0.215 group: Br tags: "Br-S,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.03 bromine ... thioacetone 0.80 curve: 2.4.03 curve_name: bromine ... thioacetone curve_x: 0.80 shortname: 2.4.03_0.80_bromine--thioacetone geometry: NCIA_SH250x10:2.4.03_080 reference_value: 1.408 group: Br tags: "Br-S,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.03 bromine ... thioacetone 0.85 curve: 2.4.03 curve_name: bromine ... thioacetone curve_x: 0.85 shortname: 2.4.03_0.85_bromine--thioacetone geometry: NCIA_SH250x10:2.4.03_085 reference_value: -5.495 group: Br tags: "Br-S,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.03 bromine ... thioacetone 0.90 curve: 2.4.03 curve_name: bromine ... thioacetone curve_x: 0.90 shortname: 2.4.03_0.90_bromine--thioacetone geometry: NCIA_SH250x10:2.4.03_090 reference_value: -9.039 group: Br tags: "Br-S,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.03 bromine ... thioacetone 0.95 curve: 2.4.03 curve_name: bromine ... thioacetone curve_x: 0.95 shortname: 2.4.03_0.95_bromine--thioacetone geometry: NCIA_SH250x10:2.4.03_095 reference_value: -10.488 group: Br tags: "Br-S,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.03 bromine ... thioacetone 1.00 curve: 2.4.03 curve_name: bromine ... thioacetone curve_x: 1.00 shortname: 2.4.03_1.00_bromine--thioacetone geometry: NCIA_SH250x10:2.4.03_100 reference_value: -10.662 group: Br tags: "Br-S,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.03 bromine ... thioacetone 1.05 curve: 2.4.03 curve_name: bromine ... thioacetone curve_x: 1.05 shortname: 2.4.03_1.05_bromine--thioacetone geometry: NCIA_SH250x10:2.4.03_105 reference_value: -10.115 group: Br tags: "Br-S,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.03 bromine ... thioacetone 1.10 curve: 2.4.03 curve_name: bromine ... thioacetone curve_x: 1.10 shortname: 2.4.03_1.10_bromine--thioacetone geometry: NCIA_SH250x10:2.4.03_110 reference_value: -9.207 group: Br tags: "Br-S,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.03 bromine ... thioacetone 1.25 curve: 2.4.03 curve_name: bromine ... thioacetone curve_x: 1.25 shortname: 2.4.03_1.25_bromine--thioacetone geometry: NCIA_SH250x10:2.4.03_125 reference_value: -6.129 group: Br tags: "Br-S,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.03 bromine ... thioacetone 1.50 curve: 2.4.03 curve_name: bromine ... thioacetone curve_x: 1.50 shortname: 2.4.03_1.50_bromine--thioacetone geometry: NCIA_SH250x10:2.4.03_150 reference_value: -2.727 group: Br tags: "Br-S,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.03 bromine ... thioacetone 2.00 curve: 2.4.03 curve_name: bromine ... thioacetone curve_x: 2.00 shortname: 2.4.03_2.00_bromine--thioacetone geometry: NCIA_SH250x10:2.4.03_200 reference_value: -0.614 group: Br tags: "Br-S,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.04 trifluorobromomethane ... thioacetone 0.80 curve: 2.4.04 curve_name: trifluorobromomethane ... thioacetone curve_x: 0.80 shortname: 2.4.04_0.80_trifluorobromomethane--thioacetone geometry: NCIA_SH250x10:2.4.04_080 reference_value: 3.610 group: Br tags: "Br-S,scaling=0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.04 trifluorobromomethane ... thioacetone 0.85 curve: 2.4.04 curve_name: trifluorobromomethane ... thioacetone curve_x: 0.85 shortname: 2.4.04_0.85_trifluorobromomethane--thioacetone geometry: NCIA_SH250x10:2.4.04_085 reference_value: -0.409 group: Br tags: "Br-S,scaling=0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.04 trifluorobromomethane ... thioacetone 0.90 curve: 2.4.04 curve_name: trifluorobromomethane ... thioacetone curve_x: 0.90 shortname: 2.4.04_0.90_trifluorobromomethane--thioacetone geometry: NCIA_SH250x10:2.4.04_090 reference_value: -2.494 group: Br tags: "Br-S,scaling=0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.04 trifluorobromomethane ... thioacetone 0.95 curve: 2.4.04 curve_name: trifluorobromomethane ... thioacetone curve_x: 0.95 shortname: 2.4.04_0.95_trifluorobromomethane--thioacetone geometry: NCIA_SH250x10:2.4.04_095 reference_value: -3.411 group: Br tags: "Br-S,scaling=0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.04 trifluorobromomethane ... thioacetone 1.00 curve: 2.4.04 curve_name: trifluorobromomethane ... thioacetone curve_x: 1.00 shortname: 2.4.04_1.00_trifluorobromomethane--thioacetone geometry: NCIA_SH250x10:2.4.04_100 reference_value: -3.652 group: Br tags: "Br-S,scaling=1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.04 trifluorobromomethane ... thioacetone 1.05 curve: 2.4.04 curve_name: trifluorobromomethane ... thioacetone curve_x: 1.05 shortname: 2.4.04_1.05_trifluorobromomethane--thioacetone geometry: NCIA_SH250x10:2.4.04_105 reference_value: -3.524 group: Br tags: "Br-S,scaling=1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.04 trifluorobromomethane ... thioacetone 1.10 curve: 2.4.04 curve_name: trifluorobromomethane ... thioacetone curve_x: 1.10 shortname: 2.4.04_1.10_trifluorobromomethane--thioacetone geometry: NCIA_SH250x10:2.4.04_110 reference_value: -3.216 group: Br tags: "Br-S,scaling=1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.04 trifluorobromomethane ... thioacetone 1.25 curve: 2.4.04 curve_name: trifluorobromomethane ... thioacetone curve_x: 1.25 shortname: 2.4.04_1.25_trifluorobromomethane--thioacetone geometry: NCIA_SH250x10:2.4.04_125 reference_value: -2.095 group: Br tags: "Br-S,scaling=1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.04 trifluorobromomethane ... thioacetone 1.50 curve: 2.4.04 curve_name: trifluorobromomethane ... thioacetone curve_x: 1.50 shortname: 2.4.04_1.50_trifluorobromomethane--thioacetone geometry: NCIA_SH250x10:2.4.04_150 reference_value: -0.904 group: Br tags: "Br-S,scaling=1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.04 trifluorobromomethane ... thioacetone 2.00 curve: 2.4.04 curve_name: trifluorobromomethane ... thioacetone curve_x: 2.00 shortname: 2.4.04_2.00_trifluorobromomethane--thioacetone geometry: NCIA_SH250x10:2.4.04_200 reference_value: -0.222 group: Br tags: "Br-S,scaling=2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.05 bromomethane ... thioacetone 0.80 curve: 2.4.05 curve_name: bromomethane ... thioacetone curve_x: 0.80 shortname: 2.4.05_0.80_bromomethane--thioacetone geometry: NCIA_SH250x10:2.4.05_080 reference_value: 3.143 group: Br tags: "Br-S,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.05 bromomethane ... thioacetone 0.85 curve: 2.4.05 curve_name: bromomethane ... thioacetone curve_x: 0.85 shortname: 2.4.05_0.85_bromomethane--thioacetone geometry: NCIA_SH250x10:2.4.05_085 reference_value: 0.283 group: Br tags: "Br-S,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.05 bromomethane ... thioacetone 0.90 curve: 2.4.05 curve_name: bromomethane ... thioacetone curve_x: 0.90 shortname: 2.4.05_0.90_bromomethane--thioacetone geometry: NCIA_SH250x10:2.4.05_090 reference_value: -1.155 group: Br tags: "Br-S,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.05 bromomethane ... thioacetone 0.95 curve: 2.4.05 curve_name: bromomethane ... thioacetone curve_x: 0.95 shortname: 2.4.05_0.95_bromomethane--thioacetone geometry: NCIA_SH250x10:2.4.05_095 reference_value: -1.762 group: Br tags: "Br-S,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.05 bromomethane ... thioacetone 1.00 curve: 2.4.05 curve_name: bromomethane ... thioacetone curve_x: 1.00 shortname: 2.4.05_1.00_bromomethane--thioacetone geometry: NCIA_SH250x10:2.4.05_100 reference_value: -1.904 group: Br tags: "Br-S,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.05 bromomethane ... thioacetone 1.05 curve: 2.4.05 curve_name: bromomethane ... thioacetone curve_x: 1.05 shortname: 2.4.05_1.05_bromomethane--thioacetone geometry: NCIA_SH250x10:2.4.05_105 reference_value: -1.806 group: Br tags: "Br-S,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.05 bromomethane ... thioacetone 1.10 curve: 2.4.05 curve_name: bromomethane ... thioacetone curve_x: 1.10 shortname: 2.4.05_1.10_bromomethane--thioacetone geometry: NCIA_SH250x10:2.4.05_110 reference_value: -1.599 group: Br tags: "Br-S,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.05 bromomethane ... thioacetone 1.25 curve: 2.4.05 curve_name: bromomethane ... thioacetone curve_x: 1.25 shortname: 2.4.05_1.25_bromomethane--thioacetone geometry: NCIA_SH250x10:2.4.05_125 reference_value: -0.907 group: Br tags: "Br-S,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.05 bromomethane ... thioacetone 1.50 curve: 2.4.05 curve_name: bromomethane ... thioacetone curve_x: 1.50 shortname: 2.4.05_1.50_bromomethane--thioacetone geometry: NCIA_SH250x10:2.4.05_150 reference_value: -0.266 group: Br tags: "Br-S,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.4.05 bromomethane ... thioacetone 2.00 curve: 2.4.05 curve_name: bromomethane ... thioacetone curve_x: 2.00 shortname: 2.4.05_2.00_bromomethane--thioacetone geometry: NCIA_SH250x10:2.4.05_200 reference_value: 0.003 group: Br tags: "Br-S,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.5.01 bromine ... fluorine 0.80 curve: 2.5.01 curve_name: bromine ... fluorine curve_x: 0.80 shortname: 2.5.01_0.80_bromine--fluorine geometry: NCIA_SH250x10:2.5.01_080 reference_value: 1.967 group: Br tags: "Br-F,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.5.01 bromine ... fluorine 0.85 curve: 2.5.01 curve_name: bromine ... fluorine curve_x: 0.85 shortname: 2.5.01_0.85_bromine--fluorine geometry: NCIA_SH250x10:2.5.01_085 reference_value: 0.331 group: Br tags: "Br-F,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.5.01 bromine ... fluorine 0.90 curve: 2.5.01 curve_name: bromine ... fluorine curve_x: 0.90 shortname: 2.5.01_0.90_bromine--fluorine geometry: NCIA_SH250x10:2.5.01_090 reference_value: -0.427 group: Br tags: "Br-F,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.5.01 bromine ... fluorine 0.95 curve: 2.5.01 curve_name: bromine ... fluorine curve_x: 0.95 shortname: 2.5.01_0.95_bromine--fluorine geometry: NCIA_SH250x10:2.5.01_095 reference_value: -0.719 group: Br tags: "Br-F,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.5.01 bromine ... fluorine 1.00 curve: 2.5.01 curve_name: bromine ... fluorine curve_x: 1.00 shortname: 2.5.01_1.00_bromine--fluorine geometry: NCIA_SH250x10:2.5.01_100 reference_value: -0.775 group: Br tags: "Br-F,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.5.01 bromine ... fluorine 1.05 curve: 2.5.01 curve_name: bromine ... fluorine curve_x: 1.05 shortname: 2.5.01_1.05_bromine--fluorine geometry: NCIA_SH250x10:2.5.01_105 reference_value: -0.725 group: Br tags: "Br-F,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.5.01 bromine ... fluorine 1.10 curve: 2.5.01 curve_name: bromine ... fluorine curve_x: 1.10 shortname: 2.5.01_1.10_bromine--fluorine geometry: NCIA_SH250x10:2.5.01_110 reference_value: -0.633 group: Br tags: "Br-F,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.5.01 bromine ... fluorine 1.25 curve: 2.5.01 curve_name: bromine ... fluorine curve_x: 1.25 shortname: 2.5.01_1.25_bromine--fluorine geometry: NCIA_SH250x10:2.5.01_125 reference_value: -0.363 group: Br tags: "Br-F,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.5.01 bromine ... fluorine 1.50 curve: 2.5.01 curve_name: bromine ... fluorine curve_x: 1.50 shortname: 2.5.01_1.50_bromine--fluorine geometry: NCIA_SH250x10:2.5.01_150 reference_value: -0.133 group: Br tags: "Br-F,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.5.01 bromine ... fluorine 2.00 curve: 2.5.01 curve_name: bromine ... fluorine curve_x: 2.00 shortname: 2.5.01_2.00_bromine--fluorine geometry: NCIA_SH250x10:2.5.01_200 reference_value: -0.026 group: Br tags: "Br-F,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.6.01 bromine ... chlorine 0.80 curve: 2.6.01 curve_name: bromine ... chlorine curve_x: 0.80 shortname: 2.6.01_0.80_bromine--chlorine geometry: NCIA_SH250x10:2.6.01_080 reference_value: 4.050 group: Br tags: "Br-Cl,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.6.01 bromine ... chlorine 0.85 curve: 2.6.01 curve_name: bromine ... chlorine curve_x: 0.85 shortname: 2.6.01_0.85_bromine--chlorine geometry: NCIA_SH250x10:2.6.01_085 reference_value: 0.601 group: Br tags: "Br-Cl,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.6.01 bromine ... chlorine 0.90 curve: 2.6.01 curve_name: bromine ... chlorine curve_x: 0.90 shortname: 2.6.01_0.90_bromine--chlorine geometry: NCIA_SH250x10:2.6.01_090 reference_value: -1.103 group: Br tags: "Br-Cl,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.6.01 bromine ... chlorine 0.95 curve: 2.6.01 curve_name: bromine ... chlorine curve_x: 0.95 shortname: 2.6.01_0.95_bromine--chlorine geometry: NCIA_SH250x10:2.6.01_095 reference_value: -1.809 group: Br tags: "Br-Cl,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.6.01 bromine ... chlorine 1.00 curve: 2.6.01 curve_name: bromine ... chlorine curve_x: 1.00 shortname: 2.6.01_1.00_bromine--chlorine geometry: NCIA_SH250x10:2.6.01_100 reference_value: -1.976 group: Br tags: "Br-Cl,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.6.01 bromine ... chlorine 1.05 curve: 2.6.01 curve_name: bromine ... chlorine curve_x: 1.05 shortname: 2.6.01_1.05_bromine--chlorine geometry: NCIA_SH250x10:2.6.01_105 reference_value: -1.875 group: Br tags: "Br-Cl,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.6.01 bromine ... chlorine 1.10 curve: 2.6.01 curve_name: bromine ... chlorine curve_x: 1.10 shortname: 2.6.01_1.10_bromine--chlorine geometry: NCIA_SH250x10:2.6.01_110 reference_value: -1.660 group: Br tags: "Br-Cl,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.6.01 bromine ... chlorine 1.25 curve: 2.6.01 curve_name: bromine ... chlorine curve_x: 1.25 shortname: 2.6.01_1.25_bromine--chlorine geometry: NCIA_SH250x10:2.6.01_125 reference_value: -0.969 group: Br tags: "Br-Cl,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.6.01 bromine ... chlorine 1.50 curve: 2.6.01 curve_name: bromine ... chlorine curve_x: 1.50 shortname: 2.6.01_1.50_bromine--chlorine geometry: NCIA_SH250x10:2.6.01_150 reference_value: -0.360 group: Br tags: "Br-Cl,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.6.01 bromine ... chlorine 2.00 curve: 2.6.01 curve_name: bromine ... chlorine curve_x: 2.00 shortname: 2.6.01_2.00_bromine--chlorine geometry: NCIA_SH250x10:2.6.01_200 reference_value: -0.073 group: Br tags: "Br-Cl,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.6.02 trifluorobromomethane ... chlorine 0.80 curve: 2.6.02 curve_name: trifluorobromomethane ... chlorine curve_x: 0.80 shortname: 2.6.02_0.80_trifluorobromomethane--chlorine geometry: NCIA_SH250x10:2.6.02_080 reference_value: 2.616 group: Br tags: "Br-Cl,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.6.02 trifluorobromomethane ... chlorine 0.85 curve: 2.6.02 curve_name: trifluorobromomethane ... chlorine curve_x: 0.85 shortname: 2.6.02_0.85_trifluorobromomethane--chlorine geometry: NCIA_SH250x10:2.6.02_085 reference_value: 0.072 group: Br tags: "Br-Cl,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.6.02 trifluorobromomethane ... chlorine 0.90 curve: 2.6.02 curve_name: trifluorobromomethane ... chlorine curve_x: 0.90 shortname: 2.6.02_0.90_trifluorobromomethane--chlorine geometry: NCIA_SH250x10:2.6.02_090 reference_value: -1.065 group: Br tags: "Br-Cl,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.6.02 trifluorobromomethane ... chlorine 0.95 curve: 2.6.02 curve_name: trifluorobromomethane ... chlorine curve_x: 0.95 shortname: 2.6.02_0.95_trifluorobromomethane--chlorine geometry: NCIA_SH250x10:2.6.02_095 reference_value: -1.458 group: Br tags: "Br-Cl,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.6.02 trifluorobromomethane ... chlorine 1.00 curve: 2.6.02 curve_name: trifluorobromomethane ... chlorine curve_x: 1.00 shortname: 2.6.02_1.00_trifluorobromomethane--chlorine geometry: NCIA_SH250x10:2.6.02_100 reference_value: -1.483 group: Br tags: "Br-Cl,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.6.02 trifluorobromomethane ... chlorine 1.05 curve: 2.6.02 curve_name: trifluorobromomethane ... chlorine curve_x: 1.05 shortname: 2.6.02_1.05_trifluorobromomethane--chlorine geometry: NCIA_SH250x10:2.6.02_105 reference_value: -1.346 group: Br tags: "Br-Cl,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.6.02 trifluorobromomethane ... chlorine 1.10 curve: 2.6.02 curve_name: trifluorobromomethane ... chlorine curve_x: 1.10 shortname: 2.6.02_1.10_trifluorobromomethane--chlorine geometry: NCIA_SH250x10:2.6.02_110 reference_value: -1.156 group: Br tags: "Br-Cl,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.6.02 trifluorobromomethane ... chlorine 1.25 curve: 2.6.02 curve_name: trifluorobromomethane ... chlorine curve_x: 1.25 shortname: 2.6.02_1.25_trifluorobromomethane--chlorine geometry: NCIA_SH250x10:2.6.02_125 reference_value: -0.646 group: Br tags: "Br-Cl,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.6.02 trifluorobromomethane ... chlorine 1.50 curve: 2.6.02 curve_name: trifluorobromomethane ... chlorine curve_x: 1.50 shortname: 2.6.02_1.50_trifluorobromomethane--chlorine geometry: NCIA_SH250x10:2.6.02_150 reference_value: -0.243 group: Br tags: "Br-Cl,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.6.02 trifluorobromomethane ... chlorine 2.00 curve: 2.6.02 curve_name: trifluorobromomethane ... chlorine curve_x: 2.00 shortname: 2.6.02_2.00_trifluorobromomethane--chlorine geometry: NCIA_SH250x10:2.6.02_200 reference_value: -0.053 group: Br tags: "Br-Cl,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.7.01 bromine ... bromine 0.80 curve: 2.7.01 curve_name: bromine ... bromine curve_x: 0.80 shortname: 2.7.01_0.80_bromine--bromine geometry: NCIA_SH250x10:2.7.01_080 reference_value: 4.919 group: Br tags: "Br-Br,scaling=0.80,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.7.01 bromine ... bromine 0.85 curve: 2.7.01 curve_name: bromine ... bromine curve_x: 0.85 shortname: 2.7.01_0.85_bromine--bromine geometry: NCIA_SH250x10:2.7.01_085 reference_value: 0.733 group: Br tags: "Br-Br,scaling=0.85,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.7.01 bromine ... bromine 0.90 curve: 2.7.01 curve_name: bromine ... bromine curve_x: 0.90 shortname: 2.7.01_0.90_bromine--bromine geometry: NCIA_SH250x10:2.7.01_090 reference_value: -1.365 group: Br tags: "Br-Br,scaling=0.90,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.7.01 bromine ... bromine 0.95 curve: 2.7.01 curve_name: bromine ... bromine curve_x: 0.95 shortname: 2.7.01_0.95_bromine--bromine geometry: NCIA_SH250x10:2.7.01_095 reference_value: -2.259 group: Br tags: "Br-Br,scaling=0.95,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.7.01 bromine ... bromine 1.00 curve: 2.7.01 curve_name: bromine ... bromine curve_x: 1.00 shortname: 2.7.01_1.00_bromine--bromine geometry: NCIA_SH250x10:2.7.01_100 reference_value: -2.493 group: Br tags: "Br-Br,scaling=1.00,equilibrium,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.7.01 bromine ... bromine 1.05 curve: 2.7.01 curve_name: bromine ... bromine curve_x: 1.05 shortname: 2.7.01_1.05_bromine--bromine geometry: NCIA_SH250x10:2.7.01_105 reference_value: -2.391 group: Br tags: "Br-Br,scaling=1.05,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.7.01 bromine ... bromine 1.10 curve: 2.7.01 curve_name: bromine ... bromine curve_x: 1.10 shortname: 2.7.01_1.10_bromine--bromine geometry: NCIA_SH250x10:2.7.01_110 reference_value: -2.137 group: Br tags: "Br-Br,scaling=1.10,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.7.01 bromine ... bromine 1.25 curve: 2.7.01 curve_name: bromine ... bromine curve_x: 1.25 shortname: 2.7.01_1.25_bromine--bromine geometry: NCIA_SH250x10:2.7.01_125 reference_value: -1.276 group: Br tags: "Br-Br,scaling=1.25,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.7.01 bromine ... bromine 1.50 curve: 2.7.01 curve_name: bromine ... bromine curve_x: 1.50 shortname: 2.7.01_1.50_bromine--bromine geometry: NCIA_SH250x10:2.7.01_150 reference_value: -0.479 group: Br tags: "Br-Br,scaling=1.50,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.7.01 bromine ... bromine 2.00 curve: 2.7.01 curve_name: bromine ... bromine curve_x: 2.00 shortname: 2.7.01_2.00_bromine--bromine geometry: NCIA_SH250x10:2.7.01_200 reference_value: -0.098 group: Br tags: "Br-Br,scaling=2.00,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.7.02 trifluorobromomethane ... bromine 0.80 curve: 2.7.02 curve_name: trifluorobromomethane ... bromine curve_x: 0.80 shortname: 2.7.02_0.80_trifluorobromomethane--bromine geometry: NCIA_SH250x10:2.7.02_080 reference_value: 2.639 group: Br tags: "Br-Br,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.7.02 trifluorobromomethane ... bromine 0.85 curve: 2.7.02 curve_name: trifluorobromomethane ... bromine curve_x: 0.85 shortname: 2.7.02_0.85_trifluorobromomethane--bromine geometry: NCIA_SH250x10:2.7.02_085 reference_value: -0.100 group: Br tags: "Br-Br,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.7.02 trifluorobromomethane ... bromine 0.90 curve: 2.7.02 curve_name: trifluorobromomethane ... bromine curve_x: 0.90 shortname: 2.7.02_0.90_trifluorobromomethane--bromine geometry: NCIA_SH250x10:2.7.02_090 reference_value: -1.323 group: Br tags: "Br-Br,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.7.02 trifluorobromomethane ... bromine 0.95 curve: 2.7.02 curve_name: trifluorobromomethane ... bromine curve_x: 0.95 shortname: 2.7.02_0.95_trifluorobromomethane--bromine geometry: NCIA_SH250x10:2.7.02_095 reference_value: -1.740 group: Br tags: "Br-Br,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.7.02 trifluorobromomethane ... bromine 1.00 curve: 2.7.02 curve_name: trifluorobromomethane ... bromine curve_x: 1.00 shortname: 2.7.02_1.00_trifluorobromomethane--bromine geometry: NCIA_SH250x10:2.7.02_100 reference_value: -1.756 group: Br tags: "Br-Br,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.7.02 trifluorobromomethane ... bromine 1.05 curve: 2.7.02 curve_name: trifluorobromomethane ... bromine curve_x: 1.05 shortname: 2.7.02_1.05_trifluorobromomethane--bromine geometry: NCIA_SH250x10:2.7.02_105 reference_value: -1.594 group: Br tags: "Br-Br,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.7.02 trifluorobromomethane ... bromine 1.10 curve: 2.7.02 curve_name: trifluorobromomethane ... bromine curve_x: 1.10 shortname: 2.7.02_1.10_trifluorobromomethane--bromine geometry: NCIA_SH250x10:2.7.02_110 reference_value: -1.372 group: Br tags: "Br-Br,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.7.02 trifluorobromomethane ... bromine 1.25 curve: 2.7.02 curve_name: trifluorobromomethane ... bromine curve_x: 1.25 shortname: 2.7.02_1.25_trifluorobromomethane--bromine geometry: NCIA_SH250x10:2.7.02_125 reference_value: -0.773 group: Br tags: "Br-Br,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.7.02 trifluorobromomethane ... bromine 1.50 curve: 2.7.02 curve_name: trifluorobromomethane ... bromine curve_x: 1.50 shortname: 2.7.02_1.50_trifluorobromomethane--bromine geometry: NCIA_SH250x10:2.7.02_150 reference_value: -0.295 group: Br tags: "Br-Br,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.7.02 trifluorobromomethane ... bromine 2.00 curve: 2.7.02 curve_name: trifluorobromomethane ... bromine curve_x: 2.00 shortname: 2.7.02_2.00_trifluorobromomethane--bromine geometry: NCIA_SH250x10:2.7.02_200 reference_value: -0.067 group: Br tags: "Br-Br,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.8.01 bromine ... iodine 0.80 curve: 2.8.01 curve_name: bromine ... iodine curve_x: 0.80 shortname: 2.8.01_0.80_bromine--iodine geometry: NCIA_SH250x10:2.8.01_080 reference_value: 7.362 group: Br tags: "Br-I,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.8.01 bromine ... iodine 0.85 curve: 2.8.01 curve_name: bromine ... iodine curve_x: 0.85 shortname: 2.8.01_0.85_bromine--iodine geometry: NCIA_SH250x10:2.8.01_085 reference_value: 1.451 group: Br tags: "Br-I,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.8.01 bromine ... iodine 0.90 curve: 2.8.01 curve_name: bromine ... iodine curve_x: 0.90 shortname: 2.8.01_0.90_bromine--iodine geometry: NCIA_SH250x10:2.8.01_090 reference_value: -1.558 group: Br tags: "Br-I,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.8.01 bromine ... iodine 0.95 curve: 2.8.01 curve_name: bromine ... iodine curve_x: 0.95 shortname: 2.8.01_0.95_bromine--iodine geometry: NCIA_SH250x10:2.8.01_095 reference_value: -2.904 group: Br tags: "Br-I,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.8.01 bromine ... iodine 1.00 curve: 2.8.01 curve_name: bromine ... iodine curve_x: 1.00 shortname: 2.8.01_1.00_bromine--iodine geometry: NCIA_SH250x10:2.8.01_100 reference_value: -3.324 group: Br tags: "Br-I,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.8.01 bromine ... iodine 1.05 curve: 2.8.01 curve_name: bromine ... iodine curve_x: 1.05 shortname: 2.8.01_1.05_bromine--iodine geometry: NCIA_SH250x10:2.8.01_105 reference_value: -3.259 group: Br tags: "Br-I,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.8.01 bromine ... iodine 1.10 curve: 2.8.01 curve_name: bromine ... iodine curve_x: 1.10 shortname: 2.8.01_1.10_bromine--iodine geometry: NCIA_SH250x10:2.8.01_110 reference_value: -2.962 group: Br tags: "Br-I,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.8.01 bromine ... iodine 1.25 curve: 2.8.01 curve_name: bromine ... iodine curve_x: 1.25 shortname: 2.8.01_1.25_bromine--iodine geometry: NCIA_SH250x10:2.8.01_125 reference_value: -1.822 group: Br tags: "Br-I,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.8.01 bromine ... iodine 1.50 curve: 2.8.01 curve_name: bromine ... iodine curve_x: 1.50 shortname: 2.8.01_1.50_bromine--iodine geometry: NCIA_SH250x10:2.8.01_150 reference_value: -0.689 group: Br tags: "Br-I,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.8.01 bromine ... iodine 2.00 curve: 2.8.01 curve_name: bromine ... iodine curve_x: 2.00 shortname: 2.8.01_2.00_bromine--iodine geometry: NCIA_SH250x10:2.8.01_200 reference_value: -0.138 group: Br tags: "Br-I,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.8.02 trifluorobromomethane ... iodine 0.80 curve: 2.8.02 curve_name: trifluorobromomethane ... iodine curve_x: 0.80 shortname: 2.8.02_0.80_trifluorobromomethane--iodine geometry: NCIA_SH250x10:2.8.02_080 reference_value: 3.410 group: Br tags: "Br-I,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.8.02 trifluorobromomethane ... iodine 0.85 curve: 2.8.02 curve_name: trifluorobromomethane ... iodine curve_x: 0.85 shortname: 2.8.02_0.85_trifluorobromomethane--iodine geometry: NCIA_SH250x10:2.8.02_085 reference_value: 0.102 group: Br tags: "Br-I,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.8.02 trifluorobromomethane ... iodine 0.90 curve: 2.8.02 curve_name: trifluorobromomethane ... iodine curve_x: 0.90 shortname: 2.8.02_0.90_trifluorobromomethane--iodine geometry: NCIA_SH250x10:2.8.02_090 reference_value: -1.424 group: Br tags: "Br-I,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.8.02 trifluorobromomethane ... iodine 0.95 curve: 2.8.02 curve_name: trifluorobromomethane ... iodine curve_x: 0.95 shortname: 2.8.02_0.95_trifluorobromomethane--iodine geometry: NCIA_SH250x10:2.8.02_095 reference_value: -1.983 group: Br tags: "Br-I,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.8.02 trifluorobromomethane ... iodine 1.00 curve: 2.8.02 curve_name: trifluorobromomethane ... iodine curve_x: 1.00 shortname: 2.8.02_1.00_trifluorobromomethane--iodine geometry: NCIA_SH250x10:2.8.02_100 reference_value: -2.048 group: Br tags: "Br-I,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.8.02 trifluorobromomethane ... iodine 1.05 curve: 2.8.02 curve_name: trifluorobromomethane ... iodine curve_x: 1.05 shortname: 2.8.02_1.05_trifluorobromomethane--iodine geometry: NCIA_SH250x10:2.8.02_105 reference_value: -1.885 group: Br tags: "Br-I,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.8.02 trifluorobromomethane ... iodine 1.10 curve: 2.8.02 curve_name: trifluorobromomethane ... iodine curve_x: 1.10 shortname: 2.8.02_1.10_trifluorobromomethane--iodine geometry: NCIA_SH250x10:2.8.02_110 reference_value: -1.638 group: Br tags: "Br-I,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.8.02 trifluorobromomethane ... iodine 1.25 curve: 2.8.02 curve_name: trifluorobromomethane ... iodine curve_x: 1.25 shortname: 2.8.02_1.25_trifluorobromomethane--iodine geometry: NCIA_SH250x10:2.8.02_125 reference_value: -0.937 group: Br tags: "Br-I,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.8.02 trifluorobromomethane ... iodine 1.50 curve: 2.8.02 curve_name: trifluorobromomethane ... iodine curve_x: 1.50 shortname: 2.8.02_1.50_trifluorobromomethane--iodine geometry: NCIA_SH250x10:2.8.02_150 reference_value: -0.359 group: Br tags: "Br-I,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 2.8.02 trifluorobromomethane ... iodine 2.00 curve: 2.8.02 curve_name: trifluorobromomethane ... iodine curve_x: 2.00 shortname: 2.8.02_2.00_trifluorobromomethane--iodine geometry: NCIA_SH250x10:2.8.02_200 reference_value: -0.082 group: Br tags: "Br-I,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.01 trifluoroiodomethane ... benzene 0.80 curve: 3.1.01 curve_name: trifluoroiodomethane ... benzene curve_x: 0.80 shortname: 3.1.01_0.80_trifluoroiodomethane--benzene geometry: NCIA_SH250x10:3.1.01_080 reference_value: 4.002 group: I tags: "I-C,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.01 trifluoroiodomethane ... benzene 0.85 curve: 3.1.01 curve_name: trifluoroiodomethane ... benzene curve_x: 0.85 shortname: 3.1.01_0.85_trifluoroiodomethane--benzene geometry: NCIA_SH250x10:3.1.01_085 reference_value: -0.588 group: I tags: "I-C,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.01 trifluoroiodomethane ... benzene 0.90 curve: 3.1.01 curve_name: trifluoroiodomethane ... benzene curve_x: 0.90 shortname: 3.1.01_0.90_trifluoroiodomethane--benzene geometry: NCIA_SH250x10:3.1.01_090 reference_value: -2.906 group: I tags: "I-C,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.01 trifluoroiodomethane ... benzene 0.95 curve: 3.1.01 curve_name: trifluoroiodomethane ... benzene curve_x: 0.95 shortname: 3.1.01_0.95_trifluoroiodomethane--benzene geometry: NCIA_SH250x10:3.1.01_095 reference_value: -3.873 group: I tags: "I-C,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.01 trifluoroiodomethane ... benzene 1.00 curve: 3.1.01 curve_name: trifluoroiodomethane ... benzene curve_x: 1.00 shortname: 3.1.01_1.00_trifluoroiodomethane--benzene geometry: NCIA_SH250x10:3.1.01_100 reference_value: -4.078 group: I tags: "I-C,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.01 trifluoroiodomethane ... benzene 1.05 curve: 3.1.01 curve_name: trifluoroiodomethane ... benzene curve_x: 1.05 shortname: 3.1.01_1.05_trifluoroiodomethane--benzene geometry: NCIA_SH250x10:3.1.01_105 reference_value: -3.884 group: I tags: "I-C,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.01 trifluoroiodomethane ... benzene 1.10 curve: 3.1.01 curve_name: trifluoroiodomethane ... benzene curve_x: 1.10 shortname: 3.1.01_1.10_trifluoroiodomethane--benzene geometry: NCIA_SH250x10:3.1.01_110 reference_value: -3.510 group: I tags: "I-C,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.01 trifluoroiodomethane ... benzene 1.25 curve: 3.1.01 curve_name: trifluoroiodomethane ... benzene curve_x: 1.25 shortname: 3.1.01_1.25_trifluoroiodomethane--benzene geometry: NCIA_SH250x10:3.1.01_125 reference_value: -2.257 group: I tags: "I-C,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.01 trifluoroiodomethane ... benzene 1.50 curve: 3.1.01 curve_name: trifluoroiodomethane ... benzene curve_x: 1.50 shortname: 3.1.01_1.50_trifluoroiodomethane--benzene geometry: NCIA_SH250x10:3.1.01_150 reference_value: -0.997 group: I tags: "I-C,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.01 trifluoroiodomethane ... benzene 2.00 curve: 3.1.01 curve_name: trifluoroiodomethane ... benzene curve_x: 2.00 shortname: 3.1.01_2.00_trifluoroiodomethane--benzene geometry: NCIA_SH250x10:3.1.01_200 reference_value: -0.260 group: I tags: "I-C,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.02 iodomethane ... benzene 0.80 curve: 3.1.02 curve_name: iodomethane ... benzene curve_x: 0.80 shortname: 3.1.02_0.80_iodomethane--benzene geometry: NCIA_SH250x10:3.1.02_080 reference_value: 4.198 group: I tags: "I-C,scaling=0.80,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.02 iodomethane ... benzene 0.85 curve: 3.1.02 curve_name: iodomethane ... benzene curve_x: 0.85 shortname: 3.1.02_0.85_iodomethane--benzene geometry: NCIA_SH250x10:3.1.02_085 reference_value: 0.310 group: I tags: "I-C,scaling=0.85,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.02 iodomethane ... benzene 0.90 curve: 3.1.02 curve_name: iodomethane ... benzene curve_x: 0.90 shortname: 3.1.02_0.90_iodomethane--benzene geometry: NCIA_SH250x10:3.1.02_090 reference_value: -1.624 group: I tags: "I-C,scaling=0.90,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.02 iodomethane ... benzene 0.95 curve: 3.1.02 curve_name: iodomethane ... benzene curve_x: 0.95 shortname: 3.1.02_0.95_iodomethane--benzene geometry: NCIA_SH250x10:3.1.02_095 reference_value: -2.425 group: I tags: "I-C,scaling=0.95,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.02 iodomethane ... benzene 1.00 curve: 3.1.02 curve_name: iodomethane ... benzene curve_x: 1.00 shortname: 3.1.02_1.00_iodomethane--benzene geometry: NCIA_SH250x10:3.1.02_100 reference_value: -2.603 group: I tags: "I-C,scaling=1.00,equilibrium,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.02 iodomethane ... benzene 1.05 curve: 3.1.02 curve_name: iodomethane ... benzene curve_x: 1.05 shortname: 3.1.02_1.05_iodomethane--benzene geometry: NCIA_SH250x10:3.1.02_105 reference_value: -2.465 group: I tags: "I-C,scaling=1.05,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.02 iodomethane ... benzene 1.10 curve: 3.1.02 curve_name: iodomethane ... benzene curve_x: 1.10 shortname: 3.1.02_1.10_iodomethane--benzene geometry: NCIA_SH250x10:3.1.02_110 reference_value: -2.190 group: I tags: "I-C,scaling=1.10,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.02 iodomethane ... benzene 1.25 curve: 3.1.02 curve_name: iodomethane ... benzene curve_x: 1.25 shortname: 3.1.02_1.25_iodomethane--benzene geometry: NCIA_SH250x10:3.1.02_125 reference_value: -1.295 group: I tags: "I-C,scaling=1.25,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.02 iodomethane ... benzene 1.50 curve: 3.1.02 curve_name: iodomethane ... benzene curve_x: 1.50 shortname: 3.1.02_1.50_iodomethane--benzene geometry: NCIA_SH250x10:3.1.02_150 reference_value: -0.462 group: I tags: "I-C,scaling=1.50,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.02 iodomethane ... benzene 2.00 curve: 3.1.02 curve_name: iodomethane ... benzene curve_x: 2.00 shortname: 3.1.02_2.00_iodomethane--benzene geometry: NCIA_SH250x10:3.1.02_200 reference_value: -0.060 group: I tags: "I-C,scaling=2.00,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.03 iodine ... benzene 0.80 curve: 3.1.03 curve_name: iodine ... benzene curve_x: 0.80 shortname: 3.1.03_0.80_iodine--benzene geometry: NCIA_SH250x10:3.1.03_080 reference_value: 4.397 group: I tags: "I-C,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.03 iodine ... benzene 0.85 curve: 3.1.03 curve_name: iodine ... benzene curve_x: 0.85 shortname: 3.1.03_0.85_iodine--benzene geometry: NCIA_SH250x10:3.1.03_085 reference_value: -0.624 group: I tags: "I-C,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.03 iodine ... benzene 0.90 curve: 3.1.03 curve_name: iodine ... benzene curve_x: 0.90 shortname: 3.1.03_0.90_iodine--benzene geometry: NCIA_SH250x10:3.1.03_090 reference_value: -3.263 group: I tags: "I-C,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.03 iodine ... benzene 0.95 curve: 3.1.03 curve_name: iodine ... benzene curve_x: 0.95 shortname: 3.1.03_0.95_iodine--benzene geometry: NCIA_SH250x10:3.1.03_095 reference_value: -4.431 group: I tags: "I-C,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.03 iodine ... benzene 1.00 curve: 3.1.03 curve_name: iodine ... benzene curve_x: 1.00 shortname: 3.1.03_1.00_iodine--benzene geometry: NCIA_SH250x10:3.1.03_100 reference_value: -4.733 group: I tags: "I-C,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.03 iodine ... benzene 1.05 curve: 3.1.03 curve_name: iodine ... benzene curve_x: 1.05 shortname: 3.1.03_1.05_iodine--benzene geometry: NCIA_SH250x10:3.1.03_105 reference_value: -4.562 group: I tags: "I-C,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.03 iodine ... benzene 1.10 curve: 3.1.03 curve_name: iodine ... benzene curve_x: 1.10 shortname: 3.1.03_1.10_iodine--benzene geometry: NCIA_SH250x10:3.1.03_110 reference_value: -4.160 group: I tags: "I-C,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.03 iodine ... benzene 1.25 curve: 3.1.03 curve_name: iodine ... benzene curve_x: 1.25 shortname: 3.1.03_1.25_iodine--benzene geometry: NCIA_SH250x10:3.1.03_125 reference_value: -2.710 group: I tags: "I-C,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.03 iodine ... benzene 1.50 curve: 3.1.03 curve_name: iodine ... benzene curve_x: 1.50 shortname: 3.1.03_1.50_iodine--benzene geometry: NCIA_SH250x10:3.1.03_150 reference_value: -1.174 group: I tags: "I-C,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.1.03 iodine ... benzene 2.00 curve: 3.1.03 curve_name: iodine ... benzene curve_x: 2.00 shortname: 3.1.03_2.00_iodine--benzene geometry: NCIA_SH250x10:3.1.03_200 reference_value: -0.279 group: I tags: "I-C,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.01 iodine ... acetonitrile 0.80 curve: 3.2.01 curve_name: iodine ... acetonitrile curve_x: 0.80 shortname: 3.2.01_0.80_iodine--acetonitrile geometry: NCIA_SH250x10:3.2.01_080 reference_value: 2.896 group: I tags: "I-N,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.01 iodine ... acetonitrile 0.85 curve: 3.2.01 curve_name: iodine ... acetonitrile curve_x: 0.85 shortname: 3.2.01_0.85_iodine--acetonitrile geometry: NCIA_SH250x10:3.2.01_085 reference_value: -1.493 group: I tags: "I-N,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.01 iodine ... acetonitrile 0.90 curve: 3.2.01 curve_name: iodine ... acetonitrile curve_x: 0.90 shortname: 3.2.01_0.90_iodine--acetonitrile geometry: NCIA_SH250x10:3.2.01_090 reference_value: -3.924 group: I tags: "I-N,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.01 iodine ... acetonitrile 0.95 curve: 3.2.01 curve_name: iodine ... acetonitrile curve_x: 0.95 shortname: 3.2.01_0.95_iodine--acetonitrile geometry: NCIA_SH250x10:3.2.01_095 reference_value: -5.084 group: I tags: "I-N,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.01 iodine ... acetonitrile 1.00 curve: 3.2.01 curve_name: iodine ... acetonitrile curve_x: 1.00 shortname: 3.2.01_1.00_iodine--acetonitrile geometry: NCIA_SH250x10:3.2.01_100 reference_value: -5.453 group: I tags: "I-N,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.01 iodine ... acetonitrile 1.05 curve: 3.2.01 curve_name: iodine ... acetonitrile curve_x: 1.05 shortname: 3.2.01_1.05_iodine--acetonitrile geometry: NCIA_SH250x10:3.2.01_105 reference_value: -5.355 group: I tags: "I-N,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.01 iodine ... acetonitrile 1.10 curve: 3.2.01 curve_name: iodine ... acetonitrile curve_x: 1.10 shortname: 3.2.01_1.10_iodine--acetonitrile geometry: NCIA_SH250x10:3.2.01_110 reference_value: -5.004 group: I tags: "I-N,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.01 iodine ... acetonitrile 1.25 curve: 3.2.01 curve_name: iodine ... acetonitrile curve_x: 1.25 shortname: 3.2.01_1.25_iodine--acetonitrile geometry: NCIA_SH250x10:3.2.01_125 reference_value: -3.544 group: I tags: "I-N,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.01 iodine ... acetonitrile 1.50 curve: 3.2.01 curve_name: iodine ... acetonitrile curve_x: 1.50 shortname: 3.2.01_1.50_iodine--acetonitrile geometry: NCIA_SH250x10:3.2.01_150 reference_value: -1.771 group: I tags: "I-N,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.01 iodine ... acetonitrile 2.00 curve: 3.2.01 curve_name: iodine ... acetonitrile curve_x: 2.00 shortname: 3.2.01_2.00_iodine--acetonitrile geometry: NCIA_SH250x10:3.2.01_200 reference_value: -0.549 group: I tags: "I-N,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.02 iodobenzene ... acetonitrile 0.80 curve: 3.2.02 curve_name: iodobenzene ... acetonitrile curve_x: 0.80 shortname: 3.2.02_0.80_iodobenzene--acetonitrile geometry: NCIA_SH250x10:3.2.02_080 reference_value: 3.404 group: I tags: "I-N,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.02 iodobenzene ... acetonitrile 0.85 curve: 3.2.02 curve_name: iodobenzene ... acetonitrile curve_x: 0.85 shortname: 3.2.02_0.85_iodobenzene--acetonitrile geometry: NCIA_SH250x10:3.2.02_085 reference_value: 0.097 group: I tags: "I-N,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.02 iodobenzene ... acetonitrile 0.90 curve: 3.2.02 curve_name: iodobenzene ... acetonitrile curve_x: 0.90 shortname: 3.2.02_0.90_iodobenzene--acetonitrile geometry: NCIA_SH250x10:3.2.02_090 reference_value: -1.584 group: I tags: "I-N,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.02 iodobenzene ... acetonitrile 0.95 curve: 3.2.02 curve_name: iodobenzene ... acetonitrile curve_x: 0.95 shortname: 3.2.02_0.95_iodobenzene--acetonitrile geometry: NCIA_SH250x10:3.2.02_095 reference_value: -2.299 group: I tags: "I-N,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.02 iodobenzene ... acetonitrile 1.00 curve: 3.2.02 curve_name: iodobenzene ... acetonitrile curve_x: 1.00 shortname: 3.2.02_1.00_iodobenzene--acetonitrile geometry: NCIA_SH250x10:3.2.02_100 reference_value: -2.468 group: I tags: "I-N,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.02 iodobenzene ... acetonitrile 1.05 curve: 3.2.02 curve_name: iodobenzene ... acetonitrile curve_x: 1.05 shortname: 3.2.02_1.05_iodobenzene--acetonitrile geometry: NCIA_SH250x10:3.2.02_105 reference_value: -2.353 group: I tags: "I-N,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.02 iodobenzene ... acetonitrile 1.10 curve: 3.2.02 curve_name: iodobenzene ... acetonitrile curve_x: 1.10 shortname: 3.2.02_1.10_iodobenzene--acetonitrile geometry: NCIA_SH250x10:3.2.02_110 reference_value: -2.107 group: I tags: "I-N,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.02 iodobenzene ... acetonitrile 1.25 curve: 3.2.02 curve_name: iodobenzene ... acetonitrile curve_x: 1.25 shortname: 3.2.02_1.25_iodobenzene--acetonitrile geometry: NCIA_SH250x10:3.2.02_125 reference_value: -1.272 group: I tags: "I-N,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.02 iodobenzene ... acetonitrile 1.50 curve: 3.2.02 curve_name: iodobenzene ... acetonitrile curve_x: 1.50 shortname: 3.2.02_1.50_iodobenzene--acetonitrile geometry: NCIA_SH250x10:3.2.02_150 reference_value: -0.454 group: I tags: "I-N,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.02 iodobenzene ... acetonitrile 2.00 curve: 3.2.02 curve_name: iodobenzene ... acetonitrile curve_x: 2.00 shortname: 3.2.02_2.00_iodobenzene--acetonitrile geometry: NCIA_SH250x10:3.2.02_200 reference_value: -0.026 group: I tags: "I-N,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.03 trifluoroiodomethane ... pyrazine 0.80 curve: 3.2.03 curve_name: trifluoroiodomethane ... pyrazine curve_x: 0.80 shortname: 3.2.03_0.80_trifluoroiodomethane--pyrazine geometry: NCIA_SH250x10:3.2.03_080 reference_value: 3.221 group: I tags: "I-N,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.03 trifluoroiodomethane ... pyrazine 0.85 curve: 3.2.03 curve_name: trifluoroiodomethane ... pyrazine curve_x: 0.85 shortname: 3.2.03_0.85_trifluoroiodomethane--pyrazine geometry: NCIA_SH250x10:3.2.03_085 reference_value: -2.111 group: I tags: "I-N,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.03 trifluoroiodomethane ... pyrazine 0.90 curve: 3.2.03 curve_name: trifluoroiodomethane ... pyrazine curve_x: 0.90 shortname: 3.2.03_0.90_trifluoroiodomethane--pyrazine geometry: NCIA_SH250x10:3.2.03_090 reference_value: -4.894 group: I tags: "I-N,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.03 trifluoroiodomethane ... pyrazine 0.95 curve: 3.2.03 curve_name: trifluoroiodomethane ... pyrazine curve_x: 0.95 shortname: 3.2.03_0.95_trifluoroiodomethane--pyrazine geometry: NCIA_SH250x10:3.2.03_095 reference_value: -6.112 group: I tags: "I-N,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.03 trifluoroiodomethane ... pyrazine 1.00 curve: 3.2.03 curve_name: trifluoroiodomethane ... pyrazine curve_x: 1.00 shortname: 3.2.03_1.00_trifluoroiodomethane--pyrazine geometry: NCIA_SH250x10:3.2.03_100 reference_value: -6.406 group: I tags: "I-N,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.03 trifluoroiodomethane ... pyrazine 1.05 curve: 3.2.03 curve_name: trifluoroiodomethane ... pyrazine curve_x: 1.05 shortname: 3.2.03_1.05_trifluoroiodomethane--pyrazine geometry: NCIA_SH250x10:3.2.03_105 reference_value: -6.181 group: I tags: "I-N,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.03 trifluoroiodomethane ... pyrazine 1.10 curve: 3.2.03 curve_name: trifluoroiodomethane ... pyrazine curve_x: 1.10 shortname: 3.2.03_1.10_trifluoroiodomethane--pyrazine geometry: NCIA_SH250x10:3.2.03_110 reference_value: -5.690 group: I tags: "I-N,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.03 trifluoroiodomethane ... pyrazine 1.25 curve: 3.2.03 curve_name: trifluoroiodomethane ... pyrazine curve_x: 1.25 shortname: 3.2.03_1.25_trifluoroiodomethane--pyrazine geometry: NCIA_SH250x10:3.2.03_125 reference_value: -3.876 group: I tags: "I-N,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.03 trifluoroiodomethane ... pyrazine 1.50 curve: 3.2.03 curve_name: trifluoroiodomethane ... pyrazine curve_x: 1.50 shortname: 3.2.03_1.50_trifluoroiodomethane--pyrazine geometry: NCIA_SH250x10:3.2.03_150 reference_value: -1.810 group: I tags: "I-N,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.03 trifluoroiodomethane ... pyrazine 2.00 curve: 3.2.03 curve_name: trifluoroiodomethane ... pyrazine curve_x: 2.00 shortname: 3.2.03_2.00_trifluoroiodomethane--pyrazine geometry: NCIA_SH250x10:3.2.03_200 reference_value: -0.481 group: I tags: "I-N,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.04 iodomethane ... pyrazine 0.80 curve: 3.2.04 curve_name: iodomethane ... pyrazine curve_x: 0.80 shortname: 3.2.04_0.80_iodomethane--pyrazine geometry: NCIA_SH250x10:3.2.04_080 reference_value: 4.439 group: I tags: "I-N,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.04 iodomethane ... pyrazine 0.85 curve: 3.2.04 curve_name: iodomethane ... pyrazine curve_x: 0.85 shortname: 3.2.04_0.85_iodomethane--pyrazine geometry: NCIA_SH250x10:3.2.04_085 reference_value: 0.185 group: I tags: "I-N,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.04 iodomethane ... pyrazine 0.90 curve: 3.2.04 curve_name: iodomethane ... pyrazine curve_x: 0.90 shortname: 3.2.04_0.90_iodomethane--pyrazine geometry: NCIA_SH250x10:3.2.04_090 reference_value: -2.056 group: I tags: "I-N,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.04 iodomethane ... pyrazine 0.95 curve: 3.2.04 curve_name: iodomethane ... pyrazine curve_x: 0.95 shortname: 3.2.04_0.95_iodomethane--pyrazine geometry: NCIA_SH250x10:3.2.04_095 reference_value: -3.072 group: I tags: "I-N,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.04 iodomethane ... pyrazine 1.00 curve: 3.2.04 curve_name: iodomethane ... pyrazine curve_x: 1.00 shortname: 3.2.04_1.00_iodomethane--pyrazine geometry: NCIA_SH250x10:3.2.04_100 reference_value: -3.373 group: I tags: "I-N,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.04 iodomethane ... pyrazine 1.05 curve: 3.2.04 curve_name: iodomethane ... pyrazine curve_x: 1.05 shortname: 3.2.04_1.05_iodomethane--pyrazine geometry: NCIA_SH250x10:3.2.04_105 reference_value: -3.281 group: I tags: "I-N,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.04 iodomethane ... pyrazine 1.10 curve: 3.2.04 curve_name: iodomethane ... pyrazine curve_x: 1.10 shortname: 3.2.04_1.10_iodomethane--pyrazine geometry: NCIA_SH250x10:3.2.04_110 reference_value: -2.993 group: I tags: "I-N,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.04 iodomethane ... pyrazine 1.25 curve: 3.2.04 curve_name: iodomethane ... pyrazine curve_x: 1.25 shortname: 3.2.04_1.25_iodomethane--pyrazine geometry: NCIA_SH250x10:3.2.04_125 reference_value: -1.895 group: I tags: "I-N,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.04 iodomethane ... pyrazine 1.50 curve: 3.2.04 curve_name: iodomethane ... pyrazine curve_x: 1.50 shortname: 3.2.04_1.50_iodomethane--pyrazine geometry: NCIA_SH250x10:3.2.04_150 reference_value: -0.729 group: I tags: "I-N,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.04 iodomethane ... pyrazine 2.00 curve: 3.2.04 curve_name: iodomethane ... pyrazine curve_x: 2.00 shortname: 3.2.04_2.00_iodomethane--pyrazine geometry: NCIA_SH250x10:3.2.04_200 reference_value: -0.104 group: I tags: "I-N,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.05 iodine ... pyrazine 0.80 curve: 3.2.05 curve_name: iodine ... pyrazine curve_x: 0.80 shortname: 3.2.05_0.80_iodine--pyrazine geometry: NCIA_SH250x10:3.2.05_080 reference_value: 2.432 group: I tags: "I-N,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.05 iodine ... pyrazine 0.85 curve: 3.2.05 curve_name: iodine ... pyrazine curve_x: 0.85 shortname: 3.2.05_0.85_iodine--pyrazine geometry: NCIA_SH250x10:3.2.05_085 reference_value: -4.098 group: I tags: "I-N,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.05 iodine ... pyrazine 0.90 curve: 3.2.05 curve_name: iodine ... pyrazine curve_x: 0.90 shortname: 3.2.05_0.90_iodine--pyrazine geometry: NCIA_SH250x10:3.2.05_090 reference_value: -7.476 group: I tags: "I-N,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.05 iodine ... pyrazine 0.95 curve: 3.2.05 curve_name: iodine ... pyrazine curve_x: 0.95 shortname: 3.2.05_0.95_iodine--pyrazine geometry: NCIA_SH250x10:3.2.05_095 reference_value: -8.919 group: I tags: "I-N,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.05 iodine ... pyrazine 1.00 curve: 3.2.05 curve_name: iodine ... pyrazine curve_x: 1.00 shortname: 3.2.05_1.00_iodine--pyrazine geometry: NCIA_SH250x10:3.2.05_100 reference_value: -9.208 group: I tags: "I-N,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.05 iodine ... pyrazine 1.05 curve: 3.2.05 curve_name: iodine ... pyrazine curve_x: 1.05 shortname: 3.2.05_1.05_iodine--pyrazine geometry: NCIA_SH250x10:3.2.05_105 reference_value: -8.844 group: I tags: "I-N,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.05 iodine ... pyrazine 1.10 curve: 3.2.05 curve_name: iodine ... pyrazine curve_x: 1.10 shortname: 3.2.05_1.10_iodine--pyrazine geometry: NCIA_SH250x10:3.2.05_110 reference_value: -8.143 group: I tags: "I-N,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.05 iodine ... pyrazine 1.25 curve: 3.2.05 curve_name: iodine ... pyrazine curve_x: 1.25 shortname: 3.2.05_1.25_iodine--pyrazine geometry: NCIA_SH250x10:3.2.05_125 reference_value: -5.596 group: I tags: "I-N,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.05 iodine ... pyrazine 1.50 curve: 3.2.05 curve_name: iodine ... pyrazine curve_x: 1.50 shortname: 3.2.05_1.50_iodine--pyrazine geometry: NCIA_SH250x10:3.2.05_150 reference_value: -2.616 group: I tags: "I-N,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.05 iodine ... pyrazine 2.00 curve: 3.2.05 curve_name: iodine ... pyrazine curve_x: 2.00 shortname: 3.2.05_2.00_iodine--pyrazine geometry: NCIA_SH250x10:3.2.05_200 reference_value: -0.649 group: I tags: "I-N,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.06 iodobenzene ... pyrazine 0.80 curve: 3.2.06 curve_name: iodobenzene ... pyrazine curve_x: 0.80 shortname: 3.2.06_0.80_iodobenzene--pyrazine geometry: NCIA_SH250x10:3.2.06_080 reference_value: 3.839 group: I tags: "I-N,scaling=0.80,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.06 iodobenzene ... pyrazine 0.85 curve: 3.2.06 curve_name: iodobenzene ... pyrazine curve_x: 0.85 shortname: 3.2.06_0.85_iodobenzene--pyrazine geometry: NCIA_SH250x10:3.2.06_085 reference_value: -0.474 group: I tags: "I-N,scaling=0.85,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.06 iodobenzene ... pyrazine 0.90 curve: 3.2.06 curve_name: iodobenzene ... pyrazine curve_x: 0.90 shortname: 3.2.06_0.90_iodobenzene--pyrazine geometry: NCIA_SH250x10:3.2.06_090 reference_value: -2.726 group: I tags: "I-N,scaling=0.90,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.06 iodobenzene ... pyrazine 0.95 curve: 3.2.06 curve_name: iodobenzene ... pyrazine curve_x: 0.95 shortname: 3.2.06_0.95_iodobenzene--pyrazine geometry: NCIA_SH250x10:3.2.06_095 reference_value: -3.723 group: I tags: "I-N,scaling=0.95,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.06 iodobenzene ... pyrazine 1.00 curve: 3.2.06 curve_name: iodobenzene ... pyrazine curve_x: 1.00 shortname: 3.2.06_1.00_iodobenzene--pyrazine geometry: NCIA_SH250x10:3.2.06_100 reference_value: -3.987 group: I tags: "I-N,scaling=1.00,equilibrium,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.06 iodobenzene ... pyrazine 1.05 curve: 3.2.06 curve_name: iodobenzene ... pyrazine curve_x: 1.05 shortname: 3.2.06_1.05_iodobenzene--pyrazine geometry: NCIA_SH250x10:3.2.06_105 reference_value: -3.846 group: I tags: "I-N,scaling=1.05,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.06 iodobenzene ... pyrazine 1.10 curve: 3.2.06 curve_name: iodobenzene ... pyrazine curve_x: 1.10 shortname: 3.2.06_1.10_iodobenzene--pyrazine geometry: NCIA_SH250x10:3.2.06_110 reference_value: -3.506 group: I tags: "I-N,scaling=1.10,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.06 iodobenzene ... pyrazine 1.25 curve: 3.2.06 curve_name: iodobenzene ... pyrazine curve_x: 1.25 shortname: 3.2.06_1.25_iodobenzene--pyrazine geometry: NCIA_SH250x10:3.2.06_125 reference_value: -2.260 group: I tags: "I-N,scaling=1.25,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.06 iodobenzene ... pyrazine 1.50 curve: 3.2.06 curve_name: iodobenzene ... pyrazine curve_x: 1.50 shortname: 3.2.06_1.50_iodobenzene--pyrazine geometry: NCIA_SH250x10:3.2.06_150 reference_value: -0.928 group: I tags: "I-N,scaling=1.50,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.06 iodobenzene ... pyrazine 2.00 curve: 3.2.06 curve_name: iodobenzene ... pyrazine curve_x: 2.00 shortname: 3.2.06_2.00_iodobenzene--pyrazine geometry: NCIA_SH250x10:3.2.06_200 reference_value: -0.174 group: I tags: "I-N,scaling=2.00,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.07 iodine ... trimethylamine 0.80 curve: 3.2.07 curve_name: iodine ... trimethylamine curve_x: 0.80 shortname: 3.2.07_0.80_iodine--trimethylamine geometry: NCIA_SH250x10:3.2.07_080 reference_value: -0.240 group: I tags: "I-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.07 iodine ... trimethylamine 0.85 curve: 3.2.07 curve_name: iodine ... trimethylamine curve_x: 0.85 shortname: 3.2.07_0.85_iodine--trimethylamine geometry: NCIA_SH250x10:3.2.07_085 reference_value: -9.427 group: I tags: "I-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.07 iodine ... trimethylamine 0.90 curve: 3.2.07 curve_name: iodine ... trimethylamine curve_x: 0.90 shortname: 3.2.07_0.90_iodine--trimethylamine geometry: NCIA_SH250x10:3.2.07_090 reference_value: -13.962 group: I tags: "I-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.07 iodine ... trimethylamine 0.95 curve: 3.2.07 curve_name: iodine ... trimethylamine curve_x: 0.95 shortname: 3.2.07_0.95_iodine--trimethylamine geometry: NCIA_SH250x10:3.2.07_095 reference_value: -15.639 group: I tags: "I-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.07 iodine ... trimethylamine 1.00 curve: 3.2.07 curve_name: iodine ... trimethylamine curve_x: 1.00 shortname: 3.2.07_1.00_iodine--trimethylamine geometry: NCIA_SH250x10:3.2.07_100 reference_value: -15.618 group: I tags: "I-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.07 iodine ... trimethylamine 1.05 curve: 3.2.07 curve_name: iodine ... trimethylamine curve_x: 1.05 shortname: 3.2.07_1.05_iodine--trimethylamine geometry: NCIA_SH250x10:3.2.07_105 reference_value: -14.655 group: I tags: "I-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.07 iodine ... trimethylamine 1.10 curve: 3.2.07 curve_name: iodine ... trimethylamine curve_x: 1.10 shortname: 3.2.07_1.10_iodine--trimethylamine geometry: NCIA_SH250x10:3.2.07_110 reference_value: -13.237 group: I tags: "I-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.07 iodine ... trimethylamine 1.25 curve: 3.2.07 curve_name: iodine ... trimethylamine curve_x: 1.25 shortname: 3.2.07_1.25_iodine--trimethylamine geometry: NCIA_SH250x10:3.2.07_125 reference_value: -8.688 group: I tags: "I-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.07 iodine ... trimethylamine 1.50 curve: 3.2.07 curve_name: iodine ... trimethylamine curve_x: 1.50 shortname: 3.2.07_1.50_iodine--trimethylamine geometry: NCIA_SH250x10:3.2.07_150 reference_value: -3.868 group: I tags: "I-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.07 iodine ... trimethylamine 2.00 curve: 3.2.07 curve_name: iodine ... trimethylamine curve_x: 2.00 shortname: 3.2.07_2.00_iodine--trimethylamine geometry: NCIA_SH250x10:3.2.07_200 reference_value: -0.905 group: I tags: "I-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.08 iodobenzene ... trimethylamine 0.80 curve: 3.2.08 curve_name: iodobenzene ... trimethylamine curve_x: 0.80 shortname: 3.2.08_0.80_iodobenzene--trimethylamine geometry: NCIA_SH250x10:3.2.08_080 reference_value: 3.697 group: I tags: "I-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.08 iodobenzene ... trimethylamine 0.85 curve: 3.2.08 curve_name: iodobenzene ... trimethylamine curve_x: 0.85 shortname: 3.2.08_0.85_iodobenzene--trimethylamine geometry: NCIA_SH250x10:3.2.08_085 reference_value: -1.892 group: I tags: "I-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.08 iodobenzene ... trimethylamine 0.90 curve: 3.2.08 curve_name: iodobenzene ... trimethylamine curve_x: 0.90 shortname: 3.2.08_0.90_iodobenzene--trimethylamine geometry: NCIA_SH250x10:3.2.08_090 reference_value: -4.725 group: I tags: "I-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.08 iodobenzene ... trimethylamine 0.95 curve: 3.2.08 curve_name: iodobenzene ... trimethylamine curve_x: 0.95 shortname: 3.2.08_0.95_iodobenzene--trimethylamine geometry: NCIA_SH250x10:3.2.08_095 reference_value: -5.905 group: I tags: "I-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.08 iodobenzene ... trimethylamine 1.00 curve: 3.2.08 curve_name: iodobenzene ... trimethylamine curve_x: 1.00 shortname: 3.2.08_1.00_iodobenzene--trimethylamine geometry: NCIA_SH250x10:3.2.08_100 reference_value: -6.133 group: I tags: "I-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.08 iodobenzene ... trimethylamine 1.05 curve: 3.2.08 curve_name: iodobenzene ... trimethylamine curve_x: 1.05 shortname: 3.2.08_1.05_iodobenzene--trimethylamine geometry: NCIA_SH250x10:3.2.08_105 reference_value: -5.844 group: I tags: "I-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.08 iodobenzene ... trimethylamine 1.10 curve: 3.2.08 curve_name: iodobenzene ... trimethylamine curve_x: 1.10 shortname: 3.2.08_1.10_iodobenzene--trimethylamine geometry: NCIA_SH250x10:3.2.08_110 reference_value: -5.304 group: I tags: "I-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.08 iodobenzene ... trimethylamine 1.25 curve: 3.2.08 curve_name: iodobenzene ... trimethylamine curve_x: 1.25 shortname: 3.2.08_1.25_iodobenzene--trimethylamine geometry: NCIA_SH250x10:3.2.08_125 reference_value: -3.438 group: I tags: "I-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.08 iodobenzene ... trimethylamine 1.50 curve: 3.2.08 curve_name: iodobenzene ... trimethylamine curve_x: 1.50 shortname: 3.2.08_1.50_iodobenzene--trimethylamine geometry: NCIA_SH250x10:3.2.08_150 reference_value: -1.429 group: I tags: "I-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.2.08 iodobenzene ... trimethylamine 2.00 curve: 3.2.08 curve_name: iodobenzene ... trimethylamine curve_x: 2.00 shortname: 3.2.08_2.00_iodobenzene--trimethylamine geometry: NCIA_SH250x10:3.2.08_200 reference_value: -0.261 group: I tags: "I-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.01 iodomethane ... acetone 0.80 curve: 3.3.01 curve_name: iodomethane ... acetone curve_x: 0.80 shortname: 3.3.01_0.80_iodomethane--acetone geometry: NCIA_SH250x10:3.3.01_080 reference_value: 3.851 group: I tags: "I-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.01 iodomethane ... acetone 0.85 curve: 3.3.01 curve_name: iodomethane ... acetone curve_x: 0.85 shortname: 3.3.01_0.85_iodomethane--acetone geometry: NCIA_SH250x10:3.3.01_085 reference_value: 0.162 group: I tags: "I-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.01 iodomethane ... acetone 0.90 curve: 3.3.01 curve_name: iodomethane ... acetone curve_x: 0.90 shortname: 3.3.01_0.90_iodomethane--acetone geometry: NCIA_SH250x10:3.3.01_090 reference_value: -1.736 group: I tags: "I-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.01 iodomethane ... acetone 0.95 curve: 3.3.01 curve_name: iodomethane ... acetone curve_x: 0.95 shortname: 3.3.01_0.95_iodomethane--acetone geometry: NCIA_SH250x10:3.3.01_095 reference_value: -2.572 group: I tags: "I-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.01 iodomethane ... acetone 1.00 curve: 3.3.01 curve_name: iodomethane ... acetone curve_x: 1.00 shortname: 3.3.01_1.00_iodomethane--acetone geometry: NCIA_SH250x10:3.3.01_100 reference_value: -2.801 group: I tags: "I-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.01 iodomethane ... acetone 1.05 curve: 3.3.01 curve_name: iodomethane ... acetone curve_x: 1.05 shortname: 3.3.01_1.05_iodomethane--acetone geometry: NCIA_SH250x10:3.3.01_105 reference_value: -2.707 group: I tags: "I-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.01 iodomethane ... acetone 1.10 curve: 3.3.01 curve_name: iodomethane ... acetone curve_x: 1.10 shortname: 3.3.01_1.10_iodomethane--acetone geometry: NCIA_SH250x10:3.3.01_110 reference_value: -2.455 group: I tags: "I-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.01 iodomethane ... acetone 1.25 curve: 3.3.01 curve_name: iodomethane ... acetone curve_x: 1.25 shortname: 3.3.01_1.25_iodomethane--acetone geometry: NCIA_SH250x10:3.3.01_125 reference_value: -1.530 group: I tags: "I-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.01 iodomethane ... acetone 1.50 curve: 3.3.01 curve_name: iodomethane ... acetone curve_x: 1.50 shortname: 3.3.01_1.50_iodomethane--acetone geometry: NCIA_SH250x10:3.3.01_150 reference_value: -0.557 group: I tags: "I-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.01 iodomethane ... acetone 2.00 curve: 3.3.01 curve_name: iodomethane ... acetone curve_x: 2.00 shortname: 3.3.01_2.00_iodomethane--acetone geometry: NCIA_SH250x10:3.3.01_200 reference_value: -0.041 group: I tags: "I-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.02 iodine ... acetone 0.80 curve: 3.3.02 curve_name: iodine ... acetone curve_x: 0.80 shortname: 3.3.02_0.80_iodine--acetone geometry: NCIA_SH250x10:3.3.02_080 reference_value: 3.651 group: I tags: "I-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.02 iodine ... acetone 0.85 curve: 3.3.02 curve_name: iodine ... acetone curve_x: 0.85 shortname: 3.3.02_0.85_iodine--acetone geometry: NCIA_SH250x10:3.3.02_085 reference_value: -1.958 group: I tags: "I-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.02 iodine ... acetone 0.90 curve: 3.3.02 curve_name: iodine ... acetone curve_x: 0.90 shortname: 3.3.02_0.90_iodine--acetone geometry: NCIA_SH250x10:3.3.02_090 reference_value: -4.934 group: I tags: "I-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.02 iodine ... acetone 0.95 curve: 3.3.02 curve_name: iodine ... acetone curve_x: 0.95 shortname: 3.3.02_0.95_iodine--acetone geometry: NCIA_SH250x10:3.3.02_095 reference_value: -6.292 group: I tags: "I-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.02 iodine ... acetone 1.00 curve: 3.3.02 curve_name: iodine ... acetone curve_x: 1.00 shortname: 3.3.02_1.00_iodine--acetone geometry: NCIA_SH250x10:3.3.02_100 reference_value: -6.679 group: I tags: "I-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.02 iodine ... acetone 1.05 curve: 3.3.02 curve_name: iodine ... acetone curve_x: 1.05 shortname: 3.3.02_1.05_iodine--acetone geometry: NCIA_SH250x10:3.3.02_105 reference_value: -6.515 group: I tags: "I-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.02 iodine ... acetone 1.10 curve: 3.3.02 curve_name: iodine ... acetone curve_x: 1.10 shortname: 3.3.02_1.10_iodine--acetone geometry: NCIA_SH250x10:3.3.02_110 reference_value: -6.060 group: I tags: "I-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.02 iodine ... acetone 1.25 curve: 3.3.02 curve_name: iodine ... acetone curve_x: 1.25 shortname: 3.3.02_1.25_iodine--acetone geometry: NCIA_SH250x10:3.3.02_125 reference_value: -4.252 group: I tags: "I-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.02 iodine ... acetone 1.50 curve: 3.3.02 curve_name: iodine ... acetone curve_x: 1.50 shortname: 3.3.02_1.50_iodine--acetone geometry: NCIA_SH250x10:3.3.02_150 reference_value: -2.064 group: I tags: "I-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.02 iodine ... acetone 2.00 curve: 3.3.02 curve_name: iodine ... acetone curve_x: 2.00 shortname: 3.3.02_2.00_iodine--acetone geometry: NCIA_SH250x10:3.3.02_200 reference_value: -0.563 group: I tags: "I-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.03 iodobenzene ... acetone 0.80 curve: 3.3.03 curve_name: iodobenzene ... acetone curve_x: 0.80 shortname: 3.3.03_0.80_iodobenzene--acetone geometry: NCIA_SH250x10:3.3.03_080 reference_value: 3.557 group: I tags: "I-O,scaling=0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.03 iodobenzene ... acetone 0.85 curve: 3.3.03 curve_name: iodobenzene ... acetone curve_x: 0.85 shortname: 3.3.03_0.85_iodobenzene--acetone geometry: NCIA_SH250x10:3.3.03_085 reference_value: -0.311 group: I tags: "I-O,scaling=0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.03 iodobenzene ... acetone 0.90 curve: 3.3.03 curve_name: iodobenzene ... acetone curve_x: 0.90 shortname: 3.3.03_0.90_iodobenzene--acetone geometry: NCIA_SH250x10:3.3.03_090 reference_value: -2.296 group: I tags: "I-O,scaling=0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.03 iodobenzene ... acetone 0.95 curve: 3.3.03 curve_name: iodobenzene ... acetone curve_x: 0.95 shortname: 3.3.03_0.95_iodobenzene--acetone geometry: NCIA_SH250x10:3.3.03_095 reference_value: -3.159 group: I tags: "I-O,scaling=0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.03 iodobenzene ... acetone 1.00 curve: 3.3.03 curve_name: iodobenzene ... acetone curve_x: 1.00 shortname: 3.3.03_1.00_iodobenzene--acetone geometry: NCIA_SH250x10:3.3.03_100 reference_value: -3.380 group: I tags: "I-O,scaling=1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.03 iodobenzene ... acetone 1.05 curve: 3.3.03 curve_name: iodobenzene ... acetone curve_x: 1.05 shortname: 3.3.03_1.05_iodobenzene--acetone geometry: NCIA_SH250x10:3.3.03_105 reference_value: -3.255 group: I tags: "I-O,scaling=1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.03 iodobenzene ... acetone 1.10 curve: 3.3.03 curve_name: iodobenzene ... acetone curve_x: 1.10 shortname: 3.3.03_1.10_iodobenzene--acetone geometry: NCIA_SH250x10:3.3.03_110 reference_value: -2.962 group: I tags: "I-O,scaling=1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.03 iodobenzene ... acetone 1.25 curve: 3.3.03 curve_name: iodobenzene ... acetone curve_x: 1.25 shortname: 3.3.03_1.25_iodobenzene--acetone geometry: NCIA_SH250x10:3.3.03_125 reference_value: -1.904 group: I tags: "I-O,scaling=1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.03 iodobenzene ... acetone 1.50 curve: 3.3.03 curve_name: iodobenzene ... acetone curve_x: 1.50 shortname: 3.3.03_1.50_iodobenzene--acetone geometry: NCIA_SH250x10:3.3.03_150 reference_value: -0.772 group: I tags: "I-O,scaling=1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.03 iodobenzene ... acetone 2.00 curve: 3.3.03 curve_name: iodobenzene ... acetone curve_x: 2.00 shortname: 3.3.03_2.00_iodobenzene--acetone geometry: NCIA_SH250x10:3.3.03_200 reference_value: -0.122 group: I tags: "I-O,scaling=2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.04 trifluoroiodomethane ... furan 0.80 curve: 3.3.04 curve_name: trifluoroiodomethane ... furan curve_x: 0.80 shortname: 3.3.04_0.80_trifluoroiodomethane--furan geometry: NCIA_SH250x10:3.3.04_080 reference_value: 3.723 group: I tags: "I-O,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.04 trifluoroiodomethane ... furan 0.85 curve: 3.3.04 curve_name: trifluoroiodomethane ... furan curve_x: 0.85 shortname: 3.3.04_0.85_trifluoroiodomethane--furan geometry: NCIA_SH250x10:3.3.04_085 reference_value: -0.330 group: I tags: "I-O,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.04 trifluoroiodomethane ... furan 0.90 curve: 3.3.04 curve_name: trifluoroiodomethane ... furan curve_x: 0.90 shortname: 3.3.04_0.90_trifluoroiodomethane--furan geometry: NCIA_SH250x10:3.3.04_090 reference_value: -2.373 group: I tags: "I-O,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.04 trifluoroiodomethane ... furan 0.95 curve: 3.3.04 curve_name: trifluoroiodomethane ... furan curve_x: 0.95 shortname: 3.3.04_0.95_trifluoroiodomethane--furan geometry: NCIA_SH250x10:3.3.04_095 reference_value: -3.236 group: I tags: "I-O,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.04 trifluoroiodomethane ... furan 1.00 curve: 3.3.04 curve_name: trifluoroiodomethane ... furan curve_x: 1.00 shortname: 3.3.04_1.00_trifluoroiodomethane--furan geometry: NCIA_SH250x10:3.3.04_100 reference_value: -3.439 group: I tags: "I-O,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.04 trifluoroiodomethane ... furan 1.05 curve: 3.3.04 curve_name: trifluoroiodomethane ... furan curve_x: 1.05 shortname: 3.3.04_1.05_trifluoroiodomethane--furan geometry: NCIA_SH250x10:3.3.04_105 reference_value: -3.297 group: I tags: "I-O,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.04 trifluoroiodomethane ... furan 1.10 curve: 3.3.04 curve_name: trifluoroiodomethane ... furan curve_x: 1.10 shortname: 3.3.04_1.10_trifluoroiodomethane--furan geometry: NCIA_SH250x10:3.3.04_110 reference_value: -2.995 group: I tags: "I-O,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.04 trifluoroiodomethane ... furan 1.25 curve: 3.3.04 curve_name: trifluoroiodomethane ... furan curve_x: 1.25 shortname: 3.3.04_1.25_trifluoroiodomethane--furan geometry: NCIA_SH250x10:3.3.04_125 reference_value: -1.956 group: I tags: "I-O,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.04 trifluoroiodomethane ... furan 1.50 curve: 3.3.04 curve_name: trifluoroiodomethane ... furan curve_x: 1.50 shortname: 3.3.04_1.50_trifluoroiodomethane--furan geometry: NCIA_SH250x10:3.3.04_150 reference_value: -0.884 group: I tags: "I-O,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.04 trifluoroiodomethane ... furan 2.00 curve: 3.3.04 curve_name: trifluoroiodomethane ... furan curve_x: 2.00 shortname: 3.3.04_2.00_trifluoroiodomethane--furan geometry: NCIA_SH250x10:3.3.04_200 reference_value: -0.240 group: I tags: "I-O,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.05 iodomethane ... furan 0.80 curve: 3.3.05 curve_name: iodomethane ... furan curve_x: 0.80 shortname: 3.3.05_0.80_iodomethane--furan geometry: NCIA_SH250x10:3.3.05_080 reference_value: 3.484 group: I tags: "I-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.05 iodomethane ... furan 0.85 curve: 3.3.05 curve_name: iodomethane ... furan curve_x: 0.85 shortname: 3.3.05_0.85_iodomethane--furan geometry: NCIA_SH250x10:3.3.05_085 reference_value: 0.264 group: I tags: "I-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.05 iodomethane ... furan 0.90 curve: 3.3.05 curve_name: iodomethane ... furan curve_x: 0.90 shortname: 3.3.05_0.90_iodomethane--furan geometry: NCIA_SH250x10:3.3.05_090 reference_value: -1.311 group: I tags: "I-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.05 iodomethane ... furan 0.95 curve: 3.3.05 curve_name: iodomethane ... furan curve_x: 0.95 shortname: 3.3.05_0.95_iodomethane--furan geometry: NCIA_SH250x10:3.3.05_095 reference_value: -1.953 group: I tags: "I-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.05 iodomethane ... furan 1.00 curve: 3.3.05 curve_name: iodomethane ... furan curve_x: 1.00 shortname: 3.3.05_1.00_iodomethane--furan geometry: NCIA_SH250x10:3.3.05_100 reference_value: -2.092 group: I tags: "I-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.05 iodomethane ... furan 1.05 curve: 3.3.05 curve_name: iodomethane ... furan curve_x: 1.05 shortname: 3.3.05_1.05_iodomethane--furan geometry: NCIA_SH250x10:3.3.05_105 reference_value: -1.979 group: I tags: "I-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.05 iodomethane ... furan 1.10 curve: 3.3.05 curve_name: iodomethane ... furan curve_x: 1.10 shortname: 3.3.05_1.10_iodomethane--furan geometry: NCIA_SH250x10:3.3.05_110 reference_value: -1.759 group: I tags: "I-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.05 iodomethane ... furan 1.25 curve: 3.3.05 curve_name: iodomethane ... furan curve_x: 1.25 shortname: 3.3.05_1.25_iodomethane--furan geometry: NCIA_SH250x10:3.3.05_125 reference_value: -1.048 group: I tags: "I-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.05 iodomethane ... furan 1.50 curve: 3.3.05 curve_name: iodomethane ... furan curve_x: 1.50 shortname: 3.3.05_1.50_iodomethane--furan geometry: NCIA_SH250x10:3.3.05_150 reference_value: -0.383 group: I tags: "I-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.05 iodomethane ... furan 2.00 curve: 3.3.05 curve_name: iodomethane ... furan curve_x: 2.00 shortname: 3.3.05_2.00_iodomethane--furan geometry: NCIA_SH250x10:3.3.05_200 reference_value: -0.052 group: I tags: "I-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.06 iodine ... furan 0.80 curve: 3.3.06 curve_name: iodine ... furan curve_x: 0.80 shortname: 3.3.06_0.80_iodine--furan geometry: NCIA_SH250x10:3.3.06_080 reference_value: 3.871 group: I tags: "I-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.06 iodine ... furan 0.85 curve: 3.3.06 curve_name: iodine ... furan curve_x: 0.85 shortname: 3.3.06_0.85_iodine--furan geometry: NCIA_SH250x10:3.3.06_085 reference_value: -0.465 group: I tags: "I-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.06 iodine ... furan 0.90 curve: 3.3.06 curve_name: iodine ... furan curve_x: 0.90 shortname: 3.3.06_0.90_iodine--furan geometry: NCIA_SH250x10:3.3.06_090 reference_value: -2.691 group: I tags: "I-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.06 iodine ... furan 0.95 curve: 3.3.06 curve_name: iodine ... furan curve_x: 0.95 shortname: 3.3.06_0.95_iodine--furan geometry: NCIA_SH250x10:3.3.06_095 reference_value: -3.660 group: I tags: "I-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.06 iodine ... furan 1.00 curve: 3.3.06 curve_name: iodine ... furan curve_x: 1.00 shortname: 3.3.06_1.00_iodine--furan geometry: NCIA_SH250x10:3.3.06_100 reference_value: -3.909 group: I tags: "I-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.06 iodine ... furan 1.05 curve: 3.3.06 curve_name: iodine ... furan curve_x: 1.05 shortname: 3.3.06_1.05_iodine--furan geometry: NCIA_SH250x10:3.3.06_105 reference_value: -3.770 group: I tags: "I-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.06 iodine ... furan 1.10 curve: 3.3.06 curve_name: iodine ... furan curve_x: 1.10 shortname: 3.3.06_1.10_iodine--furan geometry: NCIA_SH250x10:3.3.06_110 reference_value: -3.444 group: I tags: "I-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.06 iodine ... furan 1.25 curve: 3.3.06 curve_name: iodine ... furan curve_x: 1.25 shortname: 3.3.06_1.25_iodine--furan geometry: NCIA_SH250x10:3.3.06_125 reference_value: -2.267 group: I tags: "I-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.06 iodine ... furan 1.50 curve: 3.3.06 curve_name: iodine ... furan curve_x: 1.50 shortname: 3.3.06_1.50_iodine--furan geometry: NCIA_SH250x10:3.3.06_150 reference_value: -1.012 group: I tags: "I-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.06 iodine ... furan 2.00 curve: 3.3.06 curve_name: iodine ... furan curve_x: 2.00 shortname: 3.3.06_2.00_iodine--furan geometry: NCIA_SH250x10:3.3.06_200 reference_value: -0.254 group: I tags: "I-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.07 iodobenzene ... furan 0.80 curve: 3.3.07 curve_name: iodobenzene ... furan curve_x: 0.80 shortname: 3.3.07_0.80_iodobenzene--furan geometry: NCIA_SH250x10:3.3.07_080 reference_value: 3.436 group: I tags: "I-O,scaling=0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.07 iodobenzene ... furan 0.85 curve: 3.3.07 curve_name: iodobenzene ... furan curve_x: 0.85 shortname: 3.3.07_0.85_iodobenzene--furan geometry: NCIA_SH250x10:3.3.07_085 reference_value: 0.115 group: I tags: "I-O,scaling=0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.07 iodobenzene ... furan 0.90 curve: 3.3.07 curve_name: iodobenzene ... furan curve_x: 0.90 shortname: 3.3.07_0.90_iodobenzene--furan geometry: NCIA_SH250x10:3.3.07_090 reference_value: -1.521 group: I tags: "I-O,scaling=0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.07 iodobenzene ... furan 0.95 curve: 3.3.07 curve_name: iodobenzene ... furan curve_x: 0.95 shortname: 3.3.07_0.95_iodobenzene--furan geometry: NCIA_SH250x10:3.3.07_095 reference_value: -2.190 group: I tags: "I-O,scaling=0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.07 iodobenzene ... furan 1.00 curve: 3.3.07 curve_name: iodobenzene ... furan curve_x: 1.00 shortname: 3.3.07_1.00_iodobenzene--furan geometry: NCIA_SH250x10:3.3.07_100 reference_value: -2.334 group: I tags: "I-O,scaling=1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.07 iodobenzene ... furan 1.05 curve: 3.3.07 curve_name: iodobenzene ... furan curve_x: 1.05 shortname: 3.3.07_1.05_iodobenzene--furan geometry: NCIA_SH250x10:3.3.07_105 reference_value: -2.212 group: I tags: "I-O,scaling=1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.07 iodobenzene ... furan 1.10 curve: 3.3.07 curve_name: iodobenzene ... furan curve_x: 1.10 shortname: 3.3.07_1.10_iodobenzene--furan geometry: NCIA_SH250x10:3.3.07_110 reference_value: -1.976 group: I tags: "I-O,scaling=1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.07 iodobenzene ... furan 1.25 curve: 3.3.07 curve_name: iodobenzene ... furan curve_x: 1.25 shortname: 3.3.07_1.25_iodobenzene--furan geometry: NCIA_SH250x10:3.3.07_125 reference_value: -1.204 group: I tags: "I-O,scaling=1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.07 iodobenzene ... furan 1.50 curve: 3.3.07 curve_name: iodobenzene ... furan curve_x: 1.50 shortname: 3.3.07_1.50_iodobenzene--furan geometry: NCIA_SH250x10:3.3.07_150 reference_value: -0.467 group: I tags: "I-O,scaling=1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.07 iodobenzene ... furan 2.00 curve: 3.3.07 curve_name: iodobenzene ... furan curve_x: 2.00 shortname: 3.3.07_2.00_iodobenzene--furan geometry: NCIA_SH250x10:3.3.07_200 reference_value: -0.080 group: I tags: "I-O,scaling=2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.08 trifluoroiodomethane ... nitromethane 0.80 curve: 3.3.08 curve_name: trifluoroiodomethane ... nitromethane curve_x: 0.80 shortname: 3.3.08_0.80_trifluoroiodomethane--nitromethane geometry: NCIA_SH250x10:3.3.08_080 reference_value: 2.588 group: I tags: "I-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.08 trifluoroiodomethane ... nitromethane 0.85 curve: 3.3.08 curve_name: trifluoroiodomethane ... nitromethane curve_x: 0.85 shortname: 3.3.08_0.85_trifluoroiodomethane--nitromethane geometry: NCIA_SH250x10:3.3.08_085 reference_value: -1.136 group: I tags: "I-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.08 trifluoroiodomethane ... nitromethane 0.90 curve: 3.3.08 curve_name: trifluoroiodomethane ... nitromethane curve_x: 0.90 shortname: 3.3.08_0.90_trifluoroiodomethane--nitromethane geometry: NCIA_SH250x10:3.3.08_090 reference_value: -3.019 group: I tags: "I-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.08 trifluoroiodomethane ... nitromethane 0.95 curve: 3.3.08 curve_name: trifluoroiodomethane ... nitromethane curve_x: 0.95 shortname: 3.3.08_0.95_trifluoroiodomethane--nitromethane geometry: NCIA_SH250x10:3.3.08_095 reference_value: -3.813 group: I tags: "I-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.08 trifluoroiodomethane ... nitromethane 1.00 curve: 3.3.08 curve_name: trifluoroiodomethane ... nitromethane curve_x: 1.00 shortname: 3.3.08_1.00_trifluoroiodomethane--nitromethane geometry: NCIA_SH250x10:3.3.08_100 reference_value: -3.989 group: I tags: "I-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.08 trifluoroiodomethane ... nitromethane 1.05 curve: 3.3.08 curve_name: trifluoroiodomethane ... nitromethane curve_x: 1.05 shortname: 3.3.08_1.05_trifluoroiodomethane--nitromethane geometry: NCIA_SH250x10:3.3.08_105 reference_value: -3.836 group: I tags: "I-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.08 trifluoroiodomethane ... nitromethane 1.10 curve: 3.3.08 curve_name: trifluoroiodomethane ... nitromethane curve_x: 1.10 shortname: 3.3.08_1.10_trifluoroiodomethane--nitromethane geometry: NCIA_SH250x10:3.3.08_110 reference_value: -3.528 group: I tags: "I-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.08 trifluoroiodomethane ... nitromethane 1.25 curve: 3.3.08 curve_name: trifluoroiodomethane ... nitromethane curve_x: 1.25 shortname: 3.3.08_1.25_trifluoroiodomethane--nitromethane geometry: NCIA_SH250x10:3.3.08_125 reference_value: -2.455 group: I tags: "I-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.08 trifluoroiodomethane ... nitromethane 1.50 curve: 3.3.08 curve_name: trifluoroiodomethane ... nitromethane curve_x: 1.50 shortname: 3.3.08_1.50_trifluoroiodomethane--nitromethane geometry: NCIA_SH250x10:3.3.08_150 reference_value: -1.280 group: I tags: "I-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.08 trifluoroiodomethane ... nitromethane 2.00 curve: 3.3.08 curve_name: trifluoroiodomethane ... nitromethane curve_x: 2.00 shortname: 3.3.08_2.00_trifluoroiodomethane--nitromethane geometry: NCIA_SH250x10:3.3.08_200 reference_value: -0.466 group: I tags: "I-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.09 iodomethane ... nitromethane 0.80 curve: 3.3.09 curve_name: iodomethane ... nitromethane curve_x: 0.80 shortname: 3.3.09_0.80_iodomethane--nitromethane geometry: NCIA_SH250x10:3.3.09_080 reference_value: 2.757 group: I tags: "I-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.09 iodomethane ... nitromethane 0.85 curve: 3.3.09 curve_name: iodomethane ... nitromethane curve_x: 0.85 shortname: 3.3.09_0.85_iodomethane--nitromethane geometry: NCIA_SH250x10:3.3.09_085 reference_value: -0.323 group: I tags: "I-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.09 iodomethane ... nitromethane 0.90 curve: 3.3.09 curve_name: iodomethane ... nitromethane curve_x: 0.90 shortname: 3.3.09_0.90_iodomethane--nitromethane geometry: NCIA_SH250x10:3.3.09_090 reference_value: -1.870 group: I tags: "I-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.09 iodomethane ... nitromethane 0.95 curve: 3.3.09 curve_name: iodomethane ... nitromethane curve_x: 0.95 shortname: 3.3.09_0.95_iodomethane--nitromethane geometry: NCIA_SH250x10:3.3.09_095 reference_value: -2.520 group: I tags: "I-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.09 iodomethane ... nitromethane 1.00 curve: 3.3.09 curve_name: iodomethane ... nitromethane curve_x: 1.00 shortname: 3.3.09_1.00_iodomethane--nitromethane geometry: NCIA_SH250x10:3.3.09_100 reference_value: -2.669 group: I tags: "I-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.09 iodomethane ... nitromethane 1.05 curve: 3.3.09 curve_name: iodomethane ... nitromethane curve_x: 1.05 shortname: 3.3.09_1.05_iodomethane--nitromethane geometry: NCIA_SH250x10:3.3.09_105 reference_value: -2.554 group: I tags: "I-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.09 iodomethane ... nitromethane 1.10 curve: 3.3.09 curve_name: iodomethane ... nitromethane curve_x: 1.10 shortname: 3.3.09_1.10_iodomethane--nitromethane geometry: NCIA_SH250x10:3.3.09_110 reference_value: -2.314 group: I tags: "I-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.09 iodomethane ... nitromethane 1.25 curve: 3.3.09 curve_name: iodomethane ... nitromethane curve_x: 1.25 shortname: 3.3.09_1.25_iodomethane--nitromethane geometry: NCIA_SH250x10:3.3.09_125 reference_value: -1.486 group: I tags: "I-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.09 iodomethane ... nitromethane 1.50 curve: 3.3.09 curve_name: iodomethane ... nitromethane curve_x: 1.50 shortname: 3.3.09_1.50_iodomethane--nitromethane geometry: NCIA_SH250x10:3.3.09_150 reference_value: -0.627 group: I tags: "I-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.09 iodomethane ... nitromethane 2.00 curve: 3.3.09 curve_name: iodomethane ... nitromethane curve_x: 2.00 shortname: 3.3.09_2.00_iodomethane--nitromethane geometry: NCIA_SH250x10:3.3.09_200 reference_value: -0.148 group: I tags: "I-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.10 iodine ... nitromethane 0.80 curve: 3.3.10 curve_name: iodine ... nitromethane curve_x: 0.80 shortname: 3.3.10_0.80_iodine--nitromethane geometry: NCIA_SH250x10:3.3.10_080 reference_value: 3.238 group: I tags: "I-O,scaling=0.80,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.10 iodine ... nitromethane 0.85 curve: 3.3.10 curve_name: iodine ... nitromethane curve_x: 0.85 shortname: 3.3.10_0.85_iodine--nitromethane geometry: NCIA_SH250x10:3.3.10_085 reference_value: -0.949 group: I tags: "I-O,scaling=0.85,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.10 iodine ... nitromethane 0.90 curve: 3.3.10 curve_name: iodine ... nitromethane curve_x: 0.90 shortname: 3.3.10_0.90_iodine--nitromethane geometry: NCIA_SH250x10:3.3.10_090 reference_value: -3.151 group: I tags: "I-O,scaling=0.90,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.10 iodine ... nitromethane 0.95 curve: 3.3.10 curve_name: iodine ... nitromethane curve_x: 0.95 shortname: 3.3.10_0.95_iodine--nitromethane geometry: NCIA_SH250x10:3.3.10_095 reference_value: -4.141 group: I tags: "I-O,scaling=0.95,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.10 iodine ... nitromethane 1.00 curve: 3.3.10 curve_name: iodine ... nitromethane curve_x: 1.00 shortname: 3.3.10_1.00_iodine--nitromethane geometry: NCIA_SH250x10:3.3.10_100 reference_value: -4.419 group: I tags: "I-O,scaling=1.00,equilibrium,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.10 iodine ... nitromethane 1.05 curve: 3.3.10 curve_name: iodine ... nitromethane curve_x: 1.05 shortname: 3.3.10_1.05_iodine--nitromethane geometry: NCIA_SH250x10:3.3.10_105 reference_value: -4.302 group: I tags: "I-O,scaling=1.05,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.10 iodine ... nitromethane 1.10 curve: 3.3.10 curve_name: iodine ... nitromethane curve_x: 1.10 shortname: 3.3.10_1.10_iodine--nitromethane geometry: NCIA_SH250x10:3.3.10_110 reference_value: -3.983 group: I tags: "I-O,scaling=1.10,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.10 iodine ... nitromethane 1.25 curve: 3.3.10 curve_name: iodine ... nitromethane curve_x: 1.25 shortname: 3.3.10_1.25_iodine--nitromethane geometry: NCIA_SH250x10:3.3.10_125 reference_value: -2.768 group: I tags: "I-O,scaling=1.25,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.10 iodine ... nitromethane 1.50 curve: 3.3.10 curve_name: iodine ... nitromethane curve_x: 1.50 shortname: 3.3.10_1.50_iodine--nitromethane geometry: NCIA_SH250x10:3.3.10_150 reference_value: -1.377 group: I tags: "I-O,scaling=1.50,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.10 iodine ... nitromethane 2.00 curve: 3.3.10 curve_name: iodine ... nitromethane curve_x: 2.00 shortname: 3.3.10_2.00_iodine--nitromethane geometry: NCIA_SH250x10:3.3.10_200 reference_value: -0.433 group: I tags: "I-O,scaling=2.00,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.11 iodobenzene ... nitromethane 0.80 curve: 3.3.11 curve_name: iodobenzene ... nitromethane curve_x: 0.80 shortname: 3.3.11_0.80_iodobenzene--nitromethane geometry: NCIA_SH250x10:3.3.11_080 reference_value: 2.541 group: I tags: "I-O,scaling=0.80,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.11 iodobenzene ... nitromethane 0.85 curve: 3.3.11 curve_name: iodobenzene ... nitromethane curve_x: 0.85 shortname: 3.3.11_0.85_iodobenzene--nitromethane geometry: NCIA_SH250x10:3.3.11_085 reference_value: -0.606 group: I tags: "I-O,scaling=0.85,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.11 iodobenzene ... nitromethane 0.90 curve: 3.3.11 curve_name: iodobenzene ... nitromethane curve_x: 0.90 shortname: 3.3.11_0.90_iodobenzene--nitromethane geometry: NCIA_SH250x10:3.3.11_090 reference_value: -2.178 group: I tags: "I-O,scaling=0.90,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.11 iodobenzene ... nitromethane 0.95 curve: 3.3.11 curve_name: iodobenzene ... nitromethane curve_x: 0.95 shortname: 3.3.11_0.95_iodobenzene--nitromethane geometry: NCIA_SH250x10:3.3.11_095 reference_value: -2.831 group: I tags: "I-O,scaling=0.95,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.11 iodobenzene ... nitromethane 1.00 curve: 3.3.11 curve_name: iodobenzene ... nitromethane curve_x: 1.00 shortname: 3.3.11_1.00_iodobenzene--nitromethane geometry: NCIA_SH250x10:3.3.11_100 reference_value: -2.968 group: I tags: "I-O,scaling=1.00,equilibrium,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.11 iodobenzene ... nitromethane 1.05 curve: 3.3.11 curve_name: iodobenzene ... nitromethane curve_x: 1.05 shortname: 3.3.11_1.05_iodobenzene--nitromethane geometry: NCIA_SH250x10:3.3.11_105 reference_value: -2.832 group: I tags: "I-O,scaling=1.05,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.11 iodobenzene ... nitromethane 1.10 curve: 3.3.11 curve_name: iodobenzene ... nitromethane curve_x: 1.10 shortname: 3.3.11_1.10_iodobenzene--nitromethane geometry: NCIA_SH250x10:3.3.11_110 reference_value: -2.570 group: I tags: "I-O,scaling=1.10,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.11 iodobenzene ... nitromethane 1.25 curve: 3.3.11 curve_name: iodobenzene ... nitromethane curve_x: 1.25 shortname: 3.3.11_1.25_iodobenzene--nitromethane geometry: NCIA_SH250x10:3.3.11_125 reference_value: -1.670 group: I tags: "I-O,scaling=1.25,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.11 iodobenzene ... nitromethane 1.50 curve: 3.3.11 curve_name: iodobenzene ... nitromethane curve_x: 1.50 shortname: 3.3.11_1.50_iodobenzene--nitromethane geometry: NCIA_SH250x10:3.3.11_150 reference_value: -0.728 group: I tags: "I-O,scaling=1.50,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.11 iodobenzene ... nitromethane 2.00 curve: 3.3.11 curve_name: iodobenzene ... nitromethane curve_x: 2.00 shortname: 3.3.11_2.00_iodobenzene--nitromethane geometry: NCIA_SH250x10:3.3.11_200 reference_value: -0.179 group: I tags: "I-O,scaling=2.00,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.12 trifluoroiodomethane ... pyridine-N-oxide 0.80 curve: 3.3.12 curve_name: trifluoroiodomethane ... pyridine-N-oxide curve_x: 0.80 shortname: 3.3.12_0.80_trifluoroiodomethane--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.12_080 reference_value: 2.311 group: I tags: "I-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.12 trifluoroiodomethane ... pyridine-N-oxide 0.85 curve: 3.3.12 curve_name: trifluoroiodomethane ... pyridine-N-oxide curve_x: 0.85 shortname: 3.3.12_0.85_trifluoroiodomethane--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.12_085 reference_value: -3.827 group: I tags: "I-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.12 trifluoroiodomethane ... pyridine-N-oxide 0.90 curve: 3.3.12 curve_name: trifluoroiodomethane ... pyridine-N-oxide curve_x: 0.90 shortname: 3.3.12_0.90_trifluoroiodomethane--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.12_090 reference_value: -6.920 group: I tags: "I-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.12 trifluoroiodomethane ... pyridine-N-oxide 0.95 curve: 3.3.12 curve_name: trifluoroiodomethane ... pyridine-N-oxide curve_x: 0.95 shortname: 3.3.12_0.95_trifluoroiodomethane--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.12_095 reference_value: -8.184 group: I tags: "I-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.12 trifluoroiodomethane ... pyridine-N-oxide 1.00 curve: 3.3.12 curve_name: trifluoroiodomethane ... pyridine-N-oxide curve_x: 1.00 shortname: 3.3.12_1.00_trifluoroiodomethane--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.12_100 reference_value: -8.389 group: I tags: "I-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.12 trifluoroiodomethane ... pyridine-N-oxide 1.05 curve: 3.3.12 curve_name: trifluoroiodomethane ... pyridine-N-oxide curve_x: 1.05 shortname: 3.3.12_1.05_trifluoroiodomethane--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.12_105 reference_value: -8.016 group: I tags: "I-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.12 trifluoroiodomethane ... pyridine-N-oxide 1.10 curve: 3.3.12 curve_name: trifluoroiodomethane ... pyridine-N-oxide curve_x: 1.10 shortname: 3.3.12_1.10_trifluoroiodomethane--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.12_110 reference_value: -7.358 group: I tags: "I-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.12 trifluoroiodomethane ... pyridine-N-oxide 1.25 curve: 3.3.12 curve_name: trifluoroiodomethane ... pyridine-N-oxide curve_x: 1.25 shortname: 3.3.12_1.25_trifluoroiodomethane--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.12_125 reference_value: -5.090 group: I tags: "I-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.12 trifluoroiodomethane ... pyridine-N-oxide 1.50 curve: 3.3.12 curve_name: trifluoroiodomethane ... pyridine-N-oxide curve_x: 1.50 shortname: 3.3.12_1.50_trifluoroiodomethane--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.12_150 reference_value: -2.538 group: I tags: "I-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.12 trifluoroiodomethane ... pyridine-N-oxide 2.00 curve: 3.3.12 curve_name: trifluoroiodomethane ... pyridine-N-oxide curve_x: 2.00 shortname: 3.3.12_2.00_trifluoroiodomethane--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.12_200 reference_value: -0.797 group: I tags: "I-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.13 iodomethane ... pyridine-N-oxide 0.80 curve: 3.3.13 curve_name: iodomethane ... pyridine-N-oxide curve_x: 0.80 shortname: 3.3.13_0.80_iodomethane--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.13_080 reference_value: 3.397 group: I tags: "I-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.13 iodomethane ... pyridine-N-oxide 0.85 curve: 3.3.13 curve_name: iodomethane ... pyridine-N-oxide curve_x: 0.85 shortname: 3.3.13_0.85_iodomethane--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.13_085 reference_value: -1.118 group: I tags: "I-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.13 iodomethane ... pyridine-N-oxide 0.90 curve: 3.3.13 curve_name: iodomethane ... pyridine-N-oxide curve_x: 0.90 shortname: 3.3.13_0.90_iodomethane--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.13_090 reference_value: -3.357 group: I tags: "I-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.13 iodomethane ... pyridine-N-oxide 0.95 curve: 3.3.13 curve_name: iodomethane ... pyridine-N-oxide curve_x: 0.95 shortname: 3.3.13_0.95_iodomethane--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.13_095 reference_value: -4.257 group: I tags: "I-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.13 iodomethane ... pyridine-N-oxide 1.00 curve: 3.3.13 curve_name: iodomethane ... pyridine-N-oxide curve_x: 1.00 shortname: 3.3.13_1.00_iodomethane--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.13_100 reference_value: -4.404 group: I tags: "I-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.13 iodomethane ... pyridine-N-oxide 1.05 curve: 3.3.13 curve_name: iodomethane ... pyridine-N-oxide curve_x: 1.05 shortname: 3.3.13_1.05_iodomethane--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.13_105 reference_value: -4.156 group: I tags: "I-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.13 iodomethane ... pyridine-N-oxide 1.10 curve: 3.3.13 curve_name: iodomethane ... pyridine-N-oxide curve_x: 1.10 shortname: 3.3.13_1.10_iodomethane--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.13_110 reference_value: -3.726 group: I tags: "I-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.13 iodomethane ... pyridine-N-oxide 1.25 curve: 3.3.13 curve_name: iodomethane ... pyridine-N-oxide curve_x: 1.25 shortname: 3.3.13_1.25_iodomethane--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.13_125 reference_value: -2.314 group: I tags: "I-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.13 iodomethane ... pyridine-N-oxide 1.50 curve: 3.3.13 curve_name: iodomethane ... pyridine-N-oxide curve_x: 1.50 shortname: 3.3.13_1.50_iodomethane--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.13_150 reference_value: -0.885 group: I tags: "I-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.13 iodomethane ... pyridine-N-oxide 2.00 curve: 3.3.13 curve_name: iodomethane ... pyridine-N-oxide curve_x: 2.00 shortname: 3.3.13_2.00_iodomethane--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.13_200 reference_value: -0.108 group: I tags: "I-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.14 iodine ... pyridine-N-oxide 0.80 curve: 3.3.14 curve_name: iodine ... pyridine-N-oxide curve_x: 0.80 shortname: 3.3.14_0.80_iodine--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.14_080 reference_value: 1.269 group: I tags: "I-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.14 iodine ... pyridine-N-oxide 0.85 curve: 3.3.14 curve_name: iodine ... pyridine-N-oxide curve_x: 0.85 shortname: 3.3.14_0.85_iodine--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.14_085 reference_value: -5.083 group: I tags: "I-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.14 iodine ... pyridine-N-oxide 0.90 curve: 3.3.14 curve_name: iodine ... pyridine-N-oxide curve_x: 0.90 shortname: 3.3.14_0.90_iodine--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.14_090 reference_value: -8.347 group: I tags: "I-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.14 iodine ... pyridine-N-oxide 0.95 curve: 3.3.14 curve_name: iodine ... pyridine-N-oxide curve_x: 0.95 shortname: 3.3.14_0.95_iodine--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.14_095 reference_value: -9.725 group: I tags: "I-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.14 iodine ... pyridine-N-oxide 1.00 curve: 3.3.14 curve_name: iodine ... pyridine-N-oxide curve_x: 1.00 shortname: 3.3.14_1.00_iodine--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.14_100 reference_value: -9.978 group: I tags: "I-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.14 iodine ... pyridine-N-oxide 1.05 curve: 3.3.14 curve_name: iodine ... pyridine-N-oxide curve_x: 1.05 shortname: 3.3.14_1.05_iodine--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.14_105 reference_value: -9.592 group: I tags: "I-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.14 iodine ... pyridine-N-oxide 1.10 curve: 3.3.14 curve_name: iodine ... pyridine-N-oxide curve_x: 1.10 shortname: 3.3.14_1.10_iodine--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.14_110 reference_value: -8.875 group: I tags: "I-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.14 iodine ... pyridine-N-oxide 1.25 curve: 3.3.14 curve_name: iodine ... pyridine-N-oxide curve_x: 1.25 shortname: 3.3.14_1.25_iodine--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.14_125 reference_value: -6.256 group: I tags: "I-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.14 iodine ... pyridine-N-oxide 1.50 curve: 3.3.14 curve_name: iodine ... pyridine-N-oxide curve_x: 1.50 shortname: 3.3.14_1.50_iodine--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.14_150 reference_value: -3.080 group: I tags: "I-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.14 iodine ... pyridine-N-oxide 2.00 curve: 3.3.14 curve_name: iodine ... pyridine-N-oxide curve_x: 2.00 shortname: 3.3.14_2.00_iodine--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.14_200 reference_value: -0.839 group: I tags: "I-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.15 iodobenzene ... pyridine-N-oxide 0.80 curve: 3.3.15 curve_name: iodobenzene ... pyridine-N-oxide curve_x: 0.80 shortname: 3.3.15_0.80_iodobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.15_080 reference_value: 2.787 group: I tags: "I-O,scaling=0.80,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.15 iodobenzene ... pyridine-N-oxide 0.85 curve: 3.3.15 curve_name: iodobenzene ... pyridine-N-oxide curve_x: 0.85 shortname: 3.3.15_0.85_iodobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.15_085 reference_value: -1.335 group: I tags: "I-O,scaling=0.85,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.15 iodobenzene ... pyridine-N-oxide 0.90 curve: 3.3.15 curve_name: iodobenzene ... pyridine-N-oxide curve_x: 0.90 shortname: 3.3.15_0.90_iodobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.15_090 reference_value: -3.448 group: I tags: "I-O,scaling=0.90,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.15 iodobenzene ... pyridine-N-oxide 0.95 curve: 3.3.15 curve_name: iodobenzene ... pyridine-N-oxide curve_x: 0.95 shortname: 3.3.15_0.95_iodobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.15_095 reference_value: -4.344 group: I tags: "I-O,scaling=0.95,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.15 iodobenzene ... pyridine-N-oxide 1.00 curve: 3.3.15 curve_name: iodobenzene ... pyridine-N-oxide curve_x: 1.00 shortname: 3.3.15_1.00_iodobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.15_100 reference_value: -4.533 group: I tags: "I-O,scaling=1.00,equilibrium,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.15 iodobenzene ... pyridine-N-oxide 1.05 curve: 3.3.15 curve_name: iodobenzene ... pyridine-N-oxide curve_x: 1.05 shortname: 3.3.15_1.05_iodobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.15_105 reference_value: -4.333 group: I tags: "I-O,scaling=1.05,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.15 iodobenzene ... pyridine-N-oxide 1.10 curve: 3.3.15 curve_name: iodobenzene ... pyridine-N-oxide curve_x: 1.10 shortname: 3.3.15_1.10_iodobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.15_110 reference_value: -3.943 group: I tags: "I-O,scaling=1.10,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.15 iodobenzene ... pyridine-N-oxide 1.25 curve: 3.3.15 curve_name: iodobenzene ... pyridine-N-oxide curve_x: 1.25 shortname: 3.3.15_1.25_iodobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.15_125 reference_value: -2.565 group: I tags: "I-O,scaling=1.25,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.15 iodobenzene ... pyridine-N-oxide 1.50 curve: 3.3.15 curve_name: iodobenzene ... pyridine-N-oxide curve_x: 1.50 shortname: 3.3.15_1.50_iodobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.15_150 reference_value: -1.057 group: I tags: "I-O,scaling=1.50,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.3.15 iodobenzene ... pyridine-N-oxide 2.00 curve: 3.3.15 curve_name: iodobenzene ... pyridine-N-oxide curve_x: 2.00 shortname: 3.3.15_2.00_iodobenzene--pyridine-N-oxide geometry: NCIA_SH250x10:3.3.15_200 reference_value: -0.171 group: I tags: "I-O,scaling=2.00,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.01 trifluoroiodomethane ... dimethylthioether 0.80 curve: 3.4.01 curve_name: trifluoroiodomethane ... dimethylthioether curve_x: 0.80 shortname: 3.4.01_0.80_trifluoroiodomethane--dimethylthioether geometry: NCIA_SH250x10:3.4.01_080 reference_value: 6.656 group: I tags: "I-S,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.01 trifluoroiodomethane ... dimethylthioether 0.85 curve: 3.4.01 curve_name: trifluoroiodomethane ... dimethylthioether curve_x: 0.85 shortname: 3.4.01_0.85_trifluoroiodomethane--dimethylthioether geometry: NCIA_SH250x10:3.4.01_085 reference_value: -0.604 group: I tags: "I-S,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.01 trifluoroiodomethane ... dimethylthioether 0.90 curve: 3.4.01 curve_name: trifluoroiodomethane ... dimethylthioether curve_x: 0.90 shortname: 3.4.01_0.90_trifluoroiodomethane--dimethylthioether geometry: NCIA_SH250x10:3.4.01_090 reference_value: -4.322 group: I tags: "I-S,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.01 trifluoroiodomethane ... dimethylthioether 0.95 curve: 3.4.01 curve_name: trifluoroiodomethane ... dimethylthioether curve_x: 0.95 shortname: 3.4.01_0.95_trifluoroiodomethane--dimethylthioether geometry: NCIA_SH250x10:3.4.01_095 reference_value: -5.934 group: I tags: "I-S,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.01 trifluoroiodomethane ... dimethylthioether 1.00 curve: 3.4.01 curve_name: trifluoroiodomethane ... dimethylthioether curve_x: 1.00 shortname: 3.4.01_1.00_trifluoroiodomethane--dimethylthioether geometry: NCIA_SH250x10:3.4.01_100 reference_value: -6.344 group: I tags: "I-S,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.01 trifluoroiodomethane ... dimethylthioether 1.05 curve: 3.4.01 curve_name: trifluoroiodomethane ... dimethylthioether curve_x: 1.05 shortname: 3.4.01_1.05_trifluoroiodomethane--dimethylthioether geometry: NCIA_SH250x10:3.4.01_105 reference_value: -6.108 group: I tags: "I-S,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.01 trifluoroiodomethane ... dimethylthioether 1.10 curve: 3.4.01 curve_name: trifluoroiodomethane ... dimethylthioether curve_x: 1.10 shortname: 3.4.01_1.10_trifluoroiodomethane--dimethylthioether geometry: NCIA_SH250x10:3.4.01_110 reference_value: -5.559 group: I tags: "I-S,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.01 trifluoroiodomethane ... dimethylthioether 1.25 curve: 3.4.01 curve_name: trifluoroiodomethane ... dimethylthioether curve_x: 1.25 shortname: 3.4.01_1.25_trifluoroiodomethane--dimethylthioether geometry: NCIA_SH250x10:3.4.01_125 reference_value: -3.587 group: I tags: "I-S,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.01 trifluoroiodomethane ... dimethylthioether 1.50 curve: 3.4.01 curve_name: trifluoroiodomethane ... dimethylthioether curve_x: 1.50 shortname: 3.4.01_1.50_trifluoroiodomethane--dimethylthioether geometry: NCIA_SH250x10:3.4.01_150 reference_value: -1.513 group: I tags: "I-S,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.01 trifluoroiodomethane ... dimethylthioether 2.00 curve: 3.4.01 curve_name: trifluoroiodomethane ... dimethylthioether curve_x: 2.00 shortname: 3.4.01_2.00_trifluoroiodomethane--dimethylthioether geometry: NCIA_SH250x10:3.4.01_200 reference_value: -0.346 group: I tags: "I-S,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.02 iodomethane ... dimethylthioether 0.80 curve: 3.4.02 curve_name: iodomethane ... dimethylthioether curve_x: 0.80 shortname: 3.4.02_0.80_iodomethane--dimethylthioether geometry: NCIA_SH250x10:3.4.02_080 reference_value: 6.151 group: I tags: "I-S,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.02 iodomethane ... dimethylthioether 0.85 curve: 3.4.02 curve_name: iodomethane ... dimethylthioether curve_x: 0.85 shortname: 3.4.02_0.85_iodomethane--dimethylthioether geometry: NCIA_SH250x10:3.4.02_085 reference_value: 0.545 group: I tags: "I-S,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.02 iodomethane ... dimethylthioether 0.90 curve: 3.4.02 curve_name: iodomethane ... dimethylthioether curve_x: 0.90 shortname: 3.4.02_0.90_iodomethane--dimethylthioether geometry: NCIA_SH250x10:3.4.02_090 reference_value: -2.292 group: I tags: "I-S,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.02 iodomethane ... dimethylthioether 0.95 curve: 3.4.02 curve_name: iodomethane ... dimethylthioether curve_x: 0.95 shortname: 3.4.02_0.95_iodomethane--dimethylthioether geometry: NCIA_SH250x10:3.4.02_095 reference_value: -3.512 group: I tags: "I-S,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.02 iodomethane ... dimethylthioether 1.00 curve: 3.4.02 curve_name: iodomethane ... dimethylthioether curve_x: 1.00 shortname: 3.4.02_1.00_iodomethane--dimethylthioether geometry: NCIA_SH250x10:3.4.02_100 reference_value: -3.825 group: I tags: "I-S,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.02 iodomethane ... dimethylthioether 1.05 curve: 3.4.02 curve_name: iodomethane ... dimethylthioether curve_x: 1.05 shortname: 3.4.02_1.05_iodomethane--dimethylthioether geometry: NCIA_SH250x10:3.4.02_105 reference_value: -3.665 group: I tags: "I-S,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.02 iodomethane ... dimethylthioether 1.10 curve: 3.4.02 curve_name: iodomethane ... dimethylthioether curve_x: 1.10 shortname: 3.4.02_1.10_iodomethane--dimethylthioether geometry: NCIA_SH250x10:3.4.02_110 reference_value: -3.286 group: I tags: "I-S,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.02 iodomethane ... dimethylthioether 1.25 curve: 3.4.02 curve_name: iodomethane ... dimethylthioether curve_x: 1.25 shortname: 3.4.02_1.25_iodomethane--dimethylthioether geometry: NCIA_SH250x10:3.4.02_125 reference_value: -1.974 group: I tags: "I-S,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.02 iodomethane ... dimethylthioether 1.50 curve: 3.4.02 curve_name: iodomethane ... dimethylthioether curve_x: 1.50 shortname: 3.4.02_1.50_iodomethane--dimethylthioether geometry: NCIA_SH250x10:3.4.02_150 reference_value: -0.710 group: I tags: "I-S,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.02 iodomethane ... dimethylthioether 2.00 curve: 3.4.02 curve_name: iodomethane ... dimethylthioether curve_x: 2.00 shortname: 3.4.02_2.00_iodomethane--dimethylthioether geometry: NCIA_SH250x10:3.4.02_200 reference_value: -0.106 group: I tags: "I-S,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.03 iodine ... dimethylthioether 0.80 curve: 3.4.03 curve_name: iodine ... dimethylthioether curve_x: 0.80 shortname: 3.4.03_0.80_iodine--dimethylthioether geometry: NCIA_SH250x10:3.4.03_080 reference_value: 5.914 group: I tags: "I-S,scaling=0.80,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.03 iodine ... dimethylthioether 0.85 curve: 3.4.03 curve_name: iodine ... dimethylthioether curve_x: 0.85 shortname: 3.4.03_0.85_iodine--dimethylthioether geometry: NCIA_SH250x10:3.4.03_085 reference_value: -3.700 group: I tags: "I-S,scaling=0.85,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.03 iodine ... dimethylthioether 0.90 curve: 3.4.03 curve_name: iodine ... dimethylthioether curve_x: 0.90 shortname: 3.4.03_0.90_iodine--dimethylthioether geometry: NCIA_SH250x10:3.4.03_090 reference_value: -8.539 group: I tags: "I-S,scaling=0.90,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.03 iodine ... dimethylthioether 0.95 curve: 3.4.03 curve_name: iodine ... dimethylthioether curve_x: 0.95 shortname: 3.4.03_0.95_iodine--dimethylthioether geometry: NCIA_SH250x10:3.4.03_095 reference_value: -10.513 group: I tags: "I-S,scaling=0.95,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.03 iodine ... dimethylthioether 1.00 curve: 3.4.03 curve_name: iodine ... dimethylthioether curve_x: 1.00 shortname: 3.4.03_1.00_iodine--dimethylthioether geometry: NCIA_SH250x10:3.4.03_100 reference_value: -10.823 group: I tags: "I-S,scaling=1.00,equilibrium,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.03 iodine ... dimethylthioether 1.05 curve: 3.4.03 curve_name: iodine ... dimethylthioether curve_x: 1.05 shortname: 3.4.03_1.05_iodine--dimethylthioether geometry: NCIA_SH250x10:3.4.03_105 reference_value: -10.237 group: I tags: "I-S,scaling=1.05,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.03 iodine ... dimethylthioether 1.10 curve: 3.4.03 curve_name: iodine ... dimethylthioether curve_x: 1.10 shortname: 3.4.03_1.10_iodine--dimethylthioether geometry: NCIA_SH250x10:3.4.03_110 reference_value: -9.229 group: I tags: "I-S,scaling=1.10,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.03 iodine ... dimethylthioether 1.25 curve: 3.4.03 curve_name: iodine ... dimethylthioether curve_x: 1.25 shortname: 3.4.03_1.25_iodine--dimethylthioether geometry: NCIA_SH250x10:3.4.03_125 reference_value: -5.890 group: I tags: "I-S,scaling=1.25,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.03 iodine ... dimethylthioether 1.50 curve: 3.4.03 curve_name: iodine ... dimethylthioether curve_x: 1.50 shortname: 3.4.03_1.50_iodine--dimethylthioether geometry: NCIA_SH250x10:3.4.03_150 reference_value: -2.458 group: I tags: "I-S,scaling=1.50,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.03 iodine ... dimethylthioether 2.00 curve: 3.4.03 curve_name: iodine ... dimethylthioether curve_x: 2.00 shortname: 3.4.03_2.00_iodine--dimethylthioether geometry: NCIA_SH250x10:3.4.03_200 reference_value: -0.531 group: I tags: "I-S,scaling=2.00,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.04 trifluoroiodomethane ... thioacetone 0.80 curve: 3.4.04 curve_name: trifluoroiodomethane ... thioacetone curve_x: 0.80 shortname: 3.4.04_0.80_trifluoroiodomethane--thioacetone geometry: NCIA_SH250x10:3.4.04_080 reference_value: 5.590 group: I tags: "I-S,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.04 trifluoroiodomethane ... thioacetone 0.85 curve: 3.4.04 curve_name: trifluoroiodomethane ... thioacetone curve_x: 0.85 shortname: 3.4.04_0.85_trifluoroiodomethane--thioacetone geometry: NCIA_SH250x10:3.4.04_085 reference_value: -0.300 group: I tags: "I-S,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.04 trifluoroiodomethane ... thioacetone 0.90 curve: 3.4.04 curve_name: trifluoroiodomethane ... thioacetone curve_x: 0.90 shortname: 3.4.04_0.90_trifluoroiodomethane--thioacetone geometry: NCIA_SH250x10:3.4.04_090 reference_value: -3.434 group: I tags: "I-S,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.04 trifluoroiodomethane ... thioacetone 0.95 curve: 3.4.04 curve_name: trifluoroiodomethane ... thioacetone curve_x: 0.95 shortname: 3.4.04_0.95_trifluoroiodomethane--thioacetone geometry: NCIA_SH250x10:3.4.04_095 reference_value: -4.882 group: I tags: "I-S,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.04 trifluoroiodomethane ... thioacetone 1.00 curve: 3.4.04 curve_name: trifluoroiodomethane ... thioacetone curve_x: 1.00 shortname: 3.4.04_1.00_trifluoroiodomethane--thioacetone geometry: NCIA_SH250x10:3.4.04_100 reference_value: -5.332 group: I tags: "I-S,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.04 trifluoroiodomethane ... thioacetone 1.05 curve: 3.4.04 curve_name: trifluoroiodomethane ... thioacetone curve_x: 1.05 shortname: 3.4.04_1.05_trifluoroiodomethane--thioacetone geometry: NCIA_SH250x10:3.4.04_105 reference_value: -5.221 group: I tags: "I-S,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.04 trifluoroiodomethane ... thioacetone 1.10 curve: 3.4.04 curve_name: trifluoroiodomethane ... thioacetone curve_x: 1.10 shortname: 3.4.04_1.10_trifluoroiodomethane--thioacetone geometry: NCIA_SH250x10:3.4.04_110 reference_value: -4.822 group: I tags: "I-S,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.04 trifluoroiodomethane ... thioacetone 1.25 curve: 3.4.04 curve_name: trifluoroiodomethane ... thioacetone curve_x: 1.25 shortname: 3.4.04_1.25_trifluoroiodomethane--thioacetone geometry: NCIA_SH250x10:3.4.04_125 reference_value: -3.224 group: I tags: "I-S,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.04 trifluoroiodomethane ... thioacetone 1.50 curve: 3.4.04 curve_name: trifluoroiodomethane ... thioacetone curve_x: 1.50 shortname: 3.4.04_1.50_trifluoroiodomethane--thioacetone geometry: NCIA_SH250x10:3.4.04_150 reference_value: -1.421 group: I tags: "I-S,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.04 trifluoroiodomethane ... thioacetone 2.00 curve: 3.4.04 curve_name: trifluoroiodomethane ... thioacetone curve_x: 2.00 shortname: 3.4.04_2.00_trifluoroiodomethane--thioacetone geometry: NCIA_SH250x10:3.4.04_200 reference_value: -0.352 group: I tags: "I-S,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.05 iodomethane ... thioacetone 0.80 curve: 3.4.05 curve_name: iodomethane ... thioacetone curve_x: 0.80 shortname: 3.4.05_0.80_iodomethane--thioacetone geometry: NCIA_SH250x10:3.4.05_080 reference_value: 5.268 group: I tags: "I-S,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.05 iodomethane ... thioacetone 0.85 curve: 3.4.05 curve_name: iodomethane ... thioacetone curve_x: 0.85 shortname: 3.4.05_0.85_iodomethane--thioacetone geometry: NCIA_SH250x10:3.4.05_085 reference_value: 0.874 group: I tags: "I-S,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.05 iodomethane ... thioacetone 0.90 curve: 3.4.05 curve_name: iodomethane ... thioacetone curve_x: 0.90 shortname: 3.4.05_0.90_iodomethane--thioacetone geometry: NCIA_SH250x10:3.4.05_090 reference_value: -1.446 group: I tags: "I-S,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.05 iodomethane ... thioacetone 0.95 curve: 3.4.05 curve_name: iodomethane ... thioacetone curve_x: 0.95 shortname: 3.4.05_0.95_iodomethane--thioacetone geometry: NCIA_SH250x10:3.4.05_095 reference_value: -2.513 group: I tags: "I-S,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.05 iodomethane ... thioacetone 1.00 curve: 3.4.05 curve_name: iodomethane ... thioacetone curve_x: 1.00 shortname: 3.4.05_1.00_iodomethane--thioacetone geometry: NCIA_SH250x10:3.4.05_100 reference_value: -2.853 group: I tags: "I-S,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.05 iodomethane ... thioacetone 1.05 curve: 3.4.05 curve_name: iodomethane ... thioacetone curve_x: 1.05 shortname: 3.4.05_1.05_iodomethane--thioacetone geometry: NCIA_SH250x10:3.4.05_105 reference_value: -2.797 group: I tags: "I-S,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.05 iodomethane ... thioacetone 1.10 curve: 3.4.05 curve_name: iodomethane ... thioacetone curve_x: 1.10 shortname: 3.4.05_1.10_iodomethane--thioacetone geometry: NCIA_SH250x10:3.4.05_110 reference_value: -2.545 group: I tags: "I-S,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.05 iodomethane ... thioacetone 1.25 curve: 3.4.05 curve_name: iodomethane ... thioacetone curve_x: 1.25 shortname: 3.4.05_1.25_iodomethane--thioacetone geometry: NCIA_SH250x10:3.4.05_125 reference_value: -1.558 group: I tags: "I-S,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.05 iodomethane ... thioacetone 1.50 curve: 3.4.05 curve_name: iodomethane ... thioacetone curve_x: 1.50 shortname: 3.4.05_1.50_iodomethane--thioacetone geometry: NCIA_SH250x10:3.4.05_150 reference_value: -0.543 group: I tags: "I-S,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.05 iodomethane ... thioacetone 2.00 curve: 3.4.05 curve_name: iodomethane ... thioacetone curve_x: 2.00 shortname: 3.4.05_2.00_iodomethane--thioacetone geometry: NCIA_SH250x10:3.4.05_200 reference_value: -0.055 group: I tags: "I-S,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.06 iodine ... thioacetone 0.80 curve: 3.4.06 curve_name: iodine ... thioacetone curve_x: 0.80 shortname: 3.4.06_0.80_iodine--thioacetone geometry: NCIA_SH250x10:3.4.06_080 reference_value: 5.316 group: I tags: "I-S,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.06 iodine ... thioacetone 0.85 curve: 3.4.06 curve_name: iodine ... thioacetone curve_x: 0.85 shortname: 3.4.06_0.85_iodine--thioacetone geometry: NCIA_SH250x10:3.4.06_085 reference_value: -2.799 group: I tags: "I-S,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.06 iodine ... thioacetone 0.90 curve: 3.4.06 curve_name: iodine ... thioacetone curve_x: 0.90 shortname: 3.4.06_0.90_iodine--thioacetone geometry: NCIA_SH250x10:3.4.06_090 reference_value: -7.057 group: I tags: "I-S,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.06 iodine ... thioacetone 0.95 curve: 3.4.06 curve_name: iodine ... thioacetone curve_x: 0.95 shortname: 3.4.06_0.95_iodine--thioacetone geometry: NCIA_SH250x10:3.4.06_095 reference_value: -8.967 group: I tags: "I-S,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.06 iodine ... thioacetone 1.00 curve: 3.4.06 curve_name: iodine ... thioacetone curve_x: 1.00 shortname: 3.4.06_1.00_iodine--thioacetone geometry: NCIA_SH250x10:3.4.06_100 reference_value: -9.468 group: I tags: "I-S,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.06 iodine ... thioacetone 1.05 curve: 3.4.06 curve_name: iodine ... thioacetone curve_x: 1.05 shortname: 3.4.06_1.05_iodine--thioacetone geometry: NCIA_SH250x10:3.4.06_105 reference_value: -9.164 group: I tags: "I-S,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.06 iodine ... thioacetone 1.10 curve: 3.4.06 curve_name: iodine ... thioacetone curve_x: 1.10 shortname: 3.4.06_1.10_iodine--thioacetone geometry: NCIA_SH250x10:3.4.06_110 reference_value: -8.439 group: I tags: "I-S,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.06 iodine ... thioacetone 1.25 curve: 3.4.06 curve_name: iodine ... thioacetone curve_x: 1.25 shortname: 3.4.06_1.25_iodine--thioacetone geometry: NCIA_SH250x10:3.4.06_125 reference_value: -5.690 group: I tags: "I-S,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.06 iodine ... thioacetone 1.50 curve: 3.4.06 curve_name: iodine ... thioacetone curve_x: 1.50 shortname: 3.4.06_1.50_iodine--thioacetone geometry: NCIA_SH250x10:3.4.06_150 reference_value: -2.521 group: I tags: "I-S,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 3.4.06 iodine ... thioacetone 2.00 curve: 3.4.06 curve_name: iodine ... thioacetone curve_x: 2.00 shortname: 3.4.06_2.00_iodine--thioacetone geometry: NCIA_SH250x10:3.4.06_200 reference_value: -0.569 group: I tags: "I-S,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 3.5.01 trifluoroiodomethane ... fluorine 0.80 curve: 3.5.01 curve_name: trifluoroiodomethane ... fluorine curve_x: 0.80 shortname: 3.5.01_0.80_trifluoroiodomethane--fluorine geometry: NCIA_SH250x10:3.5.01_080 reference_value: 2.268 group: I tags: "I-F,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.5.01 trifluoroiodomethane ... fluorine 0.85 curve: 3.5.01 curve_name: trifluoroiodomethane ... fluorine curve_x: 0.85 shortname: 3.5.01_0.85_trifluoroiodomethane--fluorine geometry: NCIA_SH250x10:3.5.01_085 reference_value: 0.485 group: I tags: "I-F,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.5.01 trifluoroiodomethane ... fluorine 0.90 curve: 3.5.01 curve_name: trifluoroiodomethane ... fluorine curve_x: 0.90 shortname: 3.5.01_0.90_trifluoroiodomethane--fluorine geometry: NCIA_SH250x10:3.5.01_090 reference_value: -0.346 group: I tags: "I-F,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.5.01 trifluoroiodomethane ... fluorine 0.95 curve: 3.5.01 curve_name: trifluoroiodomethane ... fluorine curve_x: 0.95 shortname: 3.5.01_0.95_trifluoroiodomethane--fluorine geometry: NCIA_SH250x10:3.5.01_095 reference_value: -0.671 group: I tags: "I-F,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.5.01 trifluoroiodomethane ... fluorine 1.00 curve: 3.5.01 curve_name: trifluoroiodomethane ... fluorine curve_x: 1.00 shortname: 3.5.01_1.00_trifluoroiodomethane--fluorine geometry: NCIA_SH250x10:3.5.01_100 reference_value: -0.744 group: I tags: "I-F,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.5.01 trifluoroiodomethane ... fluorine 1.05 curve: 3.5.01 curve_name: trifluoroiodomethane ... fluorine curve_x: 1.05 shortname: 3.5.01_1.05_trifluoroiodomethane--fluorine geometry: NCIA_SH250x10:3.5.01_105 reference_value: -0.701 group: I tags: "I-F,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.5.01 trifluoroiodomethane ... fluorine 1.10 curve: 3.5.01 curve_name: trifluoroiodomethane ... fluorine curve_x: 1.10 shortname: 3.5.01_1.10_trifluoroiodomethane--fluorine geometry: NCIA_SH250x10:3.5.01_110 reference_value: -0.614 group: I tags: "I-F,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.5.01 trifluoroiodomethane ... fluorine 1.25 curve: 3.5.01 curve_name: trifluoroiodomethane ... fluorine curve_x: 1.25 shortname: 3.5.01_1.25_trifluoroiodomethane--fluorine geometry: NCIA_SH250x10:3.5.01_125 reference_value: -0.350 group: I tags: "I-F,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.5.01 trifluoroiodomethane ... fluorine 1.50 curve: 3.5.01 curve_name: trifluoroiodomethane ... fluorine curve_x: 1.50 shortname: 3.5.01_1.50_trifluoroiodomethane--fluorine geometry: NCIA_SH250x10:3.5.01_150 reference_value: -0.128 group: I tags: "I-F,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.5.01 trifluoroiodomethane ... fluorine 2.00 curve: 3.5.01 curve_name: trifluoroiodomethane ... fluorine curve_x: 2.00 shortname: 3.5.01_2.00_trifluoroiodomethane--fluorine geometry: NCIA_SH250x10:3.5.01_200 reference_value: -0.027 group: I tags: "I-F,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.01 trifluoroiodomethane ... chlorine 0.80 curve: 3.6.01 curve_name: trifluoroiodomethane ... chlorine curve_x: 0.80 shortname: 3.6.01_0.80_trifluoroiodomethane--chlorine geometry: NCIA_SH250x10:3.6.01_080 reference_value: 3.955 group: I tags: "I-Cl,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.01 trifluoroiodomethane ... chlorine 0.85 curve: 3.6.01 curve_name: trifluoroiodomethane ... chlorine curve_x: 0.85 shortname: 3.6.01_0.85_trifluoroiodomethane--chlorine geometry: NCIA_SH250x10:3.6.01_085 reference_value: 0.508 group: I tags: "I-Cl,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.01 trifluoroiodomethane ... chlorine 0.90 curve: 3.6.01 curve_name: trifluoroiodomethane ... chlorine curve_x: 0.90 shortname: 3.6.01_0.90_trifluoroiodomethane--chlorine geometry: NCIA_SH250x10:3.6.01_090 reference_value: -1.110 group: I tags: "I-Cl,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.01 trifluoroiodomethane ... chlorine 0.95 curve: 3.6.01 curve_name: trifluoroiodomethane ... chlorine curve_x: 0.95 shortname: 3.6.01_0.95_trifluoroiodomethane--chlorine geometry: NCIA_SH250x10:3.6.01_095 reference_value: -1.729 group: I tags: "I-Cl,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.01 trifluoroiodomethane ... chlorine 1.00 curve: 3.6.01 curve_name: trifluoroiodomethane ... chlorine curve_x: 1.00 shortname: 3.6.01_1.00_trifluoroiodomethane--chlorine geometry: NCIA_SH250x10:3.6.01_100 reference_value: -1.837 group: I tags: "I-Cl,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.01 trifluoroiodomethane ... chlorine 1.05 curve: 3.6.01 curve_name: trifluoroiodomethane ... chlorine curve_x: 1.05 shortname: 3.6.01_1.05_trifluoroiodomethane--chlorine geometry: NCIA_SH250x10:3.6.01_105 reference_value: -1.707 group: I tags: "I-Cl,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.01 trifluoroiodomethane ... chlorine 1.10 curve: 3.6.01 curve_name: trifluoroiodomethane ... chlorine curve_x: 1.10 shortname: 3.6.01_1.10_trifluoroiodomethane--chlorine geometry: NCIA_SH250x10:3.6.01_110 reference_value: -1.487 group: I tags: "I-Cl,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.01 trifluoroiodomethane ... chlorine 1.25 curve: 3.6.01 curve_name: trifluoroiodomethane ... chlorine curve_x: 1.25 shortname: 3.6.01_1.25_trifluoroiodomethane--chlorine geometry: NCIA_SH250x10:3.6.01_125 reference_value: -0.845 group: I tags: "I-Cl,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.01 trifluoroiodomethane ... chlorine 1.50 curve: 3.6.01 curve_name: trifluoroiodomethane ... chlorine curve_x: 1.50 shortname: 3.6.01_1.50_trifluoroiodomethane--chlorine geometry: NCIA_SH250x10:3.6.01_150 reference_value: -0.317 group: I tags: "I-Cl,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.01 trifluoroiodomethane ... chlorine 2.00 curve: 3.6.01 curve_name: trifluoroiodomethane ... chlorine curve_x: 2.00 shortname: 3.6.01_2.00_trifluoroiodomethane--chlorine geometry: NCIA_SH250x10:3.6.01_200 reference_value: -0.069 group: I tags: "I-Cl,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.02 iodomethane ... chlorine 0.80 curve: 3.6.02 curve_name: iodomethane ... chlorine curve_x: 0.80 shortname: 3.6.02_0.80_iodomethane--chlorine geometry: NCIA_SH250x10:3.6.02_080 reference_value: 3.575 group: I tags: "I-Cl,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.02 iodomethane ... chlorine 0.85 curve: 3.6.02 curve_name: iodomethane ... chlorine curve_x: 0.85 shortname: 3.6.02_0.85_iodomethane--chlorine geometry: NCIA_SH250x10:3.6.02_085 reference_value: 0.570 group: I tags: "I-Cl,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.02 iodomethane ... chlorine 0.90 curve: 3.6.02 curve_name: iodomethane ... chlorine curve_x: 0.90 shortname: 3.6.02_0.90_iodomethane--chlorine geometry: NCIA_SH250x10:3.6.02_090 reference_value: -0.816 group: I tags: "I-Cl,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.02 iodomethane ... chlorine 0.95 curve: 3.6.02 curve_name: iodomethane ... chlorine curve_x: 0.95 shortname: 3.6.02_0.95_iodomethane--chlorine geometry: NCIA_SH250x10:3.6.02_095 reference_value: -1.335 group: I tags: "I-Cl,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.02 iodomethane ... chlorine 1.00 curve: 3.6.02 curve_name: iodomethane ... chlorine curve_x: 1.00 shortname: 3.6.02_1.00_iodomethane--chlorine geometry: NCIA_SH250x10:3.6.02_100 reference_value: -1.419 group: I tags: "I-Cl,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.02 iodomethane ... chlorine 1.05 curve: 3.6.02 curve_name: iodomethane ... chlorine curve_x: 1.05 shortname: 3.6.02_1.05_iodomethane--chlorine geometry: NCIA_SH250x10:3.6.02_105 reference_value: -1.308 group: I tags: "I-Cl,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.02 iodomethane ... chlorine 1.10 curve: 3.6.02 curve_name: iodomethane ... chlorine curve_x: 1.10 shortname: 3.6.02_1.10_iodomethane--chlorine geometry: NCIA_SH250x10:3.6.02_110 reference_value: -1.124 group: I tags: "I-Cl,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.02 iodomethane ... chlorine 1.25 curve: 3.6.02 curve_name: iodomethane ... chlorine curve_x: 1.25 shortname: 3.6.02_1.25_iodomethane--chlorine geometry: NCIA_SH250x10:3.6.02_125 reference_value: -0.608 group: I tags: "I-Cl,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.02 iodomethane ... chlorine 1.50 curve: 3.6.02 curve_name: iodomethane ... chlorine curve_x: 1.50 shortname: 3.6.02_1.50_iodomethane--chlorine geometry: NCIA_SH250x10:3.6.02_150 reference_value: -0.202 group: I tags: "I-Cl,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.02 iodomethane ... chlorine 2.00 curve: 3.6.02 curve_name: iodomethane ... chlorine curve_x: 2.00 shortname: 3.6.02_2.00_iodomethane--chlorine geometry: NCIA_SH250x10:3.6.02_200 reference_value: -0.030 group: I tags: "I-Cl,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.03 iodine ... chlorine 0.80 curve: 3.6.03 curve_name: iodine ... chlorine curve_x: 0.80 shortname: 3.6.03_0.80_iodine--chlorine geometry: NCIA_SH250x10:3.6.03_080 reference_value: 5.026 group: I tags: "I-Cl,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.03 iodine ... chlorine 0.85 curve: 3.6.03 curve_name: iodine ... chlorine curve_x: 0.85 shortname: 3.6.03_0.85_iodine--chlorine geometry: NCIA_SH250x10:3.6.03_085 reference_value: 0.985 group: I tags: "I-Cl,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.03 iodine ... chlorine 0.90 curve: 3.6.03 curve_name: iodine ... chlorine curve_x: 0.90 shortname: 3.6.03_0.90_iodine--chlorine geometry: NCIA_SH250x10:3.6.03_090 reference_value: -1.035 group: I tags: "I-Cl,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.03 iodine ... chlorine 0.95 curve: 3.6.03 curve_name: iodine ... chlorine curve_x: 0.95 shortname: 3.6.03_0.95_iodine--chlorine geometry: NCIA_SH250x10:3.6.03_095 reference_value: -1.895 group: I tags: "I-Cl,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.03 iodine ... chlorine 1.00 curve: 3.6.03 curve_name: iodine ... chlorine curve_x: 1.00 shortname: 3.6.03_1.00_iodine--chlorine geometry: NCIA_SH250x10:3.6.03_100 reference_value: -2.126 group: I tags: "I-Cl,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.03 iodine ... chlorine 1.05 curve: 3.6.03 curve_name: iodine ... chlorine curve_x: 1.05 shortname: 3.6.03_1.05_iodine--chlorine geometry: NCIA_SH250x10:3.6.03_105 reference_value: -2.041 group: I tags: "I-Cl,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.03 iodine ... chlorine 1.10 curve: 3.6.03 curve_name: iodine ... chlorine curve_x: 1.10 shortname: 3.6.03_1.10_iodine--chlorine geometry: NCIA_SH250x10:3.6.03_110 reference_value: -1.817 group: I tags: "I-Cl,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.03 iodine ... chlorine 1.25 curve: 3.6.03 curve_name: iodine ... chlorine curve_x: 1.25 shortname: 3.6.03_1.25_iodine--chlorine geometry: NCIA_SH250x10:3.6.03_125 reference_value: -1.068 group: I tags: "I-Cl,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.03 iodine ... chlorine 1.50 curve: 3.6.03 curve_name: iodine ... chlorine curve_x: 1.50 shortname: 3.6.03_1.50_iodine--chlorine geometry: NCIA_SH250x10:3.6.03_150 reference_value: -0.397 group: I tags: "I-Cl,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.6.03 iodine ... chlorine 2.00 curve: 3.6.03 curve_name: iodine ... chlorine curve_x: 2.00 shortname: 3.6.03_2.00_iodine--chlorine geometry: NCIA_SH250x10:3.6.03_200 reference_value: -0.080 group: I tags: "I-Cl,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.01 trifluoroiodomethane ... bromine 0.80 curve: 3.7.01 curve_name: trifluoroiodomethane ... bromine curve_x: 0.80 shortname: 3.7.01_0.80_trifluoroiodomethane--bromine geometry: NCIA_SH250x10:3.7.01_080 reference_value: 4.139 group: I tags: "I-Br,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.01 trifluoroiodomethane ... bromine 0.85 curve: 3.7.01 curve_name: trifluoroiodomethane ... bromine curve_x: 0.85 shortname: 3.7.01_0.85_trifluoroiodomethane--bromine geometry: NCIA_SH250x10:3.7.01_085 reference_value: 0.323 group: I tags: "I-Br,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.01 trifluoroiodomethane ... bromine 0.90 curve: 3.7.01 curve_name: trifluoroiodomethane ... bromine curve_x: 0.90 shortname: 3.7.01_0.90_trifluoroiodomethane--bromine geometry: NCIA_SH250x10:3.7.01_090 reference_value: -1.461 group: I tags: "I-Br,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.01 trifluoroiodomethane ... bromine 0.95 curve: 3.7.01 curve_name: trifluoroiodomethane ... bromine curve_x: 0.95 shortname: 3.7.01_0.95_trifluoroiodomethane--bromine geometry: NCIA_SH250x10:3.7.01_095 reference_value: -2.135 group: I tags: "I-Br,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.01 trifluoroiodomethane ... bromine 1.00 curve: 3.7.01 curve_name: trifluoroiodomethane ... bromine curve_x: 1.00 shortname: 3.7.01_1.00_trifluoroiodomethane--bromine geometry: NCIA_SH250x10:3.7.01_100 reference_value: -2.237 group: I tags: "I-Br,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.01 trifluoroiodomethane ... bromine 1.05 curve: 3.7.01 curve_name: trifluoroiodomethane ... bromine curve_x: 1.05 shortname: 3.7.01_1.05_trifluoroiodomethane--bromine geometry: NCIA_SH250x10:3.7.01_105 reference_value: -2.072 group: I tags: "I-Br,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.01 trifluoroiodomethane ... bromine 1.10 curve: 3.7.01 curve_name: trifluoroiodomethane ... bromine curve_x: 1.10 shortname: 3.7.01_1.10_trifluoroiodomethane--bromine geometry: NCIA_SH250x10:3.7.01_110 reference_value: -1.806 group: I tags: "I-Br,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.01 trifluoroiodomethane ... bromine 1.25 curve: 3.7.01 curve_name: trifluoroiodomethane ... bromine curve_x: 1.25 shortname: 3.7.01_1.25_trifluoroiodomethane--bromine geometry: NCIA_SH250x10:3.7.01_125 reference_value: -1.033 group: I tags: "I-Br,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.01 trifluoroiodomethane ... bromine 1.50 curve: 3.7.01 curve_name: trifluoroiodomethane ... bromine curve_x: 1.50 shortname: 3.7.01_1.50_trifluoroiodomethane--bromine geometry: NCIA_SH250x10:3.7.01_150 reference_value: -0.391 group: I tags: "I-Br,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.01 trifluoroiodomethane ... bromine 2.00 curve: 3.7.01 curve_name: trifluoroiodomethane ... bromine curve_x: 2.00 shortname: 3.7.01_2.00_trifluoroiodomethane--bromine geometry: NCIA_SH250x10:3.7.01_200 reference_value: -0.089 group: I tags: "I-Br,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.02 iodomethane ... bromine 0.80 curve: 3.7.02 curve_name: iodomethane ... bromine curve_x: 0.80 shortname: 3.7.02_0.80_iodomethane--bromine geometry: NCIA_SH250x10:3.7.02_080 reference_value: 8.061 group: I tags: "I-Br,scaling=0.80,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.02 iodomethane ... bromine 0.85 curve: 3.7.02 curve_name: iodomethane ... bromine curve_x: 0.85 shortname: 3.7.02_0.85_iodomethane--bromine geometry: NCIA_SH250x10:3.7.02_085 reference_value: 0.607 group: I tags: "I-Br,scaling=0.85,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.02 iodomethane ... bromine 0.90 curve: 3.7.02 curve_name: iodomethane ... bromine curve_x: 0.90 shortname: 3.7.02_0.90_iodomethane--bromine geometry: NCIA_SH250x10:3.7.02_090 reference_value: -3.074 group: I tags: "I-Br,scaling=0.90,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.02 iodomethane ... bromine 0.95 curve: 3.7.02 curve_name: iodomethane ... bromine curve_x: 0.95 shortname: 3.7.02_0.95_iodomethane--bromine geometry: NCIA_SH250x10:3.7.02_095 reference_value: -4.626 group: I tags: "I-Br,scaling=0.95,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.02 iodomethane ... bromine 1.00 curve: 3.7.02 curve_name: iodomethane ... bromine curve_x: 1.00 shortname: 3.7.02_1.00_iodomethane--bromine geometry: NCIA_SH250x10:3.7.02_100 reference_value: -5.021 group: I tags: "I-Br,scaling=1.00,equilibrium,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.02 iodomethane ... bromine 1.05 curve: 3.7.02 curve_name: iodomethane ... bromine curve_x: 1.05 shortname: 3.7.02_1.05_iodomethane--bromine geometry: NCIA_SH250x10:3.7.02_105 reference_value: -4.824 group: I tags: "I-Br,scaling=1.05,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.02 iodomethane ... bromine 1.10 curve: 3.7.02 curve_name: iodomethane ... bromine curve_x: 1.10 shortname: 3.7.02_1.10_iodomethane--bromine geometry: NCIA_SH250x10:3.7.02_110 reference_value: -4.354 group: I tags: "I-Br,scaling=1.10,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.02 iodomethane ... bromine 1.25 curve: 3.7.02 curve_name: iodomethane ... bromine curve_x: 1.25 shortname: 3.7.02_1.25_iodomethane--bromine geometry: NCIA_SH250x10:3.7.02_125 reference_value: -2.707 group: I tags: "I-Br,scaling=1.25,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.02 iodomethane ... bromine 1.50 curve: 3.7.02 curve_name: iodomethane ... bromine curve_x: 1.50 shortname: 3.7.02_1.50_iodomethane--bromine geometry: NCIA_SH250x10:3.7.02_150 reference_value: -1.059 group: I tags: "I-Br,scaling=1.50,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.02 iodomethane ... bromine 2.00 curve: 3.7.02 curve_name: iodomethane ... bromine curve_x: 2.00 shortname: 3.7.02_2.00_iodomethane--bromine geometry: NCIA_SH250x10:3.7.02_200 reference_value: -0.213 group: I tags: "I-Br,scaling=2.00,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.03 iodine ... bromine 0.80 curve: 3.7.03 curve_name: iodine ... bromine curve_x: 0.80 shortname: 3.7.03_0.80_iodine--bromine geometry: NCIA_SH250x10:3.7.03_080 reference_value: 5.952 group: I tags: "I-Br,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.03 iodine ... bromine 0.85 curve: 3.7.03 curve_name: iodine ... bromine curve_x: 0.85 shortname: 3.7.03_0.85_iodine--bromine geometry: NCIA_SH250x10:3.7.03_085 reference_value: 1.108 group: I tags: "I-Br,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.03 iodine ... bromine 0.90 curve: 3.7.03 curve_name: iodine ... bromine curve_x: 0.90 shortname: 3.7.03_0.90_iodine--bromine geometry: NCIA_SH250x10:3.7.03_090 reference_value: -1.338 group: I tags: "I-Br,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.03 iodine ... bromine 0.95 curve: 3.7.03 curve_name: iodine ... bromine curve_x: 0.95 shortname: 3.7.03_0.95_iodine--bromine geometry: NCIA_SH250x10:3.7.03_095 reference_value: -2.399 group: I tags: "I-Br,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.03 iodine ... bromine 1.00 curve: 3.7.03 curve_name: iodine ... bromine curve_x: 1.00 shortname: 3.7.03_1.00_iodine--bromine geometry: NCIA_SH250x10:3.7.03_100 reference_value: -2.696 group: I tags: "I-Br,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.03 iodine ... bromine 1.05 curve: 3.7.03 curve_name: iodine ... bromine curve_x: 1.05 shortname: 3.7.03_1.05_iodine--bromine geometry: NCIA_SH250x10:3.7.03_105 reference_value: -2.604 group: I tags: "I-Br,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.03 iodine ... bromine 1.10 curve: 3.7.03 curve_name: iodine ... bromine curve_x: 1.10 shortname: 3.7.03_1.10_iodine--bromine geometry: NCIA_SH250x10:3.7.03_110 reference_value: -2.334 group: I tags: "I-Br,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.03 iodine ... bromine 1.25 curve: 3.7.03 curve_name: iodine ... bromine curve_x: 1.25 shortname: 3.7.03_1.25_iodine--bromine geometry: NCIA_SH250x10:3.7.03_125 reference_value: -1.395 group: I tags: "I-Br,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.03 iodine ... bromine 1.50 curve: 3.7.03 curve_name: iodine ... bromine curve_x: 1.50 shortname: 3.7.03_1.50_iodine--bromine geometry: NCIA_SH250x10:3.7.03_150 reference_value: -0.521 group: I tags: "I-Br,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.7.03 iodine ... bromine 2.00 curve: 3.7.03 curve_name: iodine ... bromine curve_x: 2.00 shortname: 3.7.03_2.00_iodine--bromine geometry: NCIA_SH250x10:3.7.03_200 reference_value: -0.107 group: I tags: "I-Br,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.01 trifluoroiodomethane ... iodine 0.80 curve: 3.8.01 curve_name: trifluoroiodomethane ... iodine curve_x: 0.80 shortname: 3.8.01_0.80_trifluoroiodomethane--iodine geometry: NCIA_SH250x10:3.8.01_080 reference_value: 5.349 group: I tags: "I-I,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.01 trifluoroiodomethane ... iodine 0.85 curve: 3.8.01 curve_name: trifluoroiodomethane ... iodine curve_x: 0.85 shortname: 3.8.01_0.85_trifluoroiodomethane--iodine geometry: NCIA_SH250x10:3.8.01_085 reference_value: 0.635 group: I tags: "I-I,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.01 trifluoroiodomethane ... iodine 0.90 curve: 3.8.01 curve_name: trifluoroiodomethane ... iodine curve_x: 0.90 shortname: 3.8.01_0.90_trifluoroiodomethane--iodine geometry: NCIA_SH250x10:3.8.01_090 reference_value: -1.616 group: I tags: "I-I,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.01 trifluoroiodomethane ... iodine 0.95 curve: 3.8.01 curve_name: trifluoroiodomethane ... iodine curve_x: 0.95 shortname: 3.8.01_0.95_trifluoroiodomethane--iodine geometry: NCIA_SH250x10:3.8.01_095 reference_value: -2.505 group: I tags: "I-I,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.01 trifluoroiodomethane ... iodine 1.00 curve: 3.8.01 curve_name: trifluoroiodomethane ... iodine curve_x: 1.00 shortname: 3.8.01_1.00_trifluoroiodomethane--iodine geometry: NCIA_SH250x10:3.8.01_100 reference_value: -2.681 group: I tags: "I-I,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.01 trifluoroiodomethane ... iodine 1.05 curve: 3.8.01 curve_name: trifluoroiodomethane ... iodine curve_x: 1.05 shortname: 3.8.01_1.05_trifluoroiodomethane--iodine geometry: NCIA_SH250x10:3.8.01_105 reference_value: -2.513 group: I tags: "I-I,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.01 trifluoroiodomethane ... iodine 1.10 curve: 3.8.01 curve_name: trifluoroiodomethane ... iodine curve_x: 1.10 shortname: 3.8.01_1.10_trifluoroiodomethane--iodine geometry: NCIA_SH250x10:3.8.01_110 reference_value: -2.208 group: I tags: "I-I,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.01 trifluoroiodomethane ... iodine 1.25 curve: 3.8.01 curve_name: trifluoroiodomethane ... iodine curve_x: 1.25 shortname: 3.8.01_1.25_trifluoroiodomethane--iodine geometry: NCIA_SH250x10:3.8.01_125 reference_value: -1.279 group: I tags: "I-I,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.01 trifluoroiodomethane ... iodine 1.50 curve: 3.8.01 curve_name: trifluoroiodomethane ... iodine curve_x: 1.50 shortname: 3.8.01_1.50_trifluoroiodomethane--iodine geometry: NCIA_SH250x10:3.8.01_150 reference_value: -0.485 group: I tags: "I-I,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.01 trifluoroiodomethane ... iodine 2.00 curve: 3.8.01 curve_name: trifluoroiodomethane ... iodine curve_x: 2.00 shortname: 3.8.01_2.00_trifluoroiodomethane--iodine geometry: NCIA_SH250x10:3.8.01_200 reference_value: -0.110 group: I tags: "I-I,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.02 iodomethane ... iodine 0.80 curve: 3.8.02 curve_name: iodomethane ... iodine curve_x: 0.80 shortname: 3.8.02_0.80_iodomethane--iodine geometry: NCIA_SH250x10:3.8.02_080 reference_value: 4.433 group: I tags: "I-I,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.02 iodomethane ... iodine 0.85 curve: 3.8.02 curve_name: iodomethane ... iodine curve_x: 0.85 shortname: 3.8.02_0.85_iodomethane--iodine geometry: NCIA_SH250x10:3.8.02_085 reference_value: 0.577 group: I tags: "I-I,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.02 iodomethane ... iodine 0.90 curve: 3.8.02 curve_name: iodomethane ... iodine curve_x: 0.90 shortname: 3.8.02_0.90_iodomethane--iodine geometry: NCIA_SH250x10:3.8.02_090 reference_value: -1.218 group: I tags: "I-I,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.02 iodomethane ... iodine 0.95 curve: 3.8.02 curve_name: iodomethane ... iodine curve_x: 0.95 shortname: 3.8.02_0.95_iodomethane--iodine geometry: NCIA_SH250x10:3.8.02_095 reference_value: -1.897 group: I tags: "I-I,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.02 iodomethane ... iodine 1.00 curve: 3.8.02 curve_name: iodomethane ... iodine curve_x: 1.00 shortname: 3.8.02_1.00_iodomethane--iodine geometry: NCIA_SH250x10:3.8.02_100 reference_value: -2.005 group: I tags: "I-I,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.02 iodomethane ... iodine 1.05 curve: 3.8.02 curve_name: iodomethane ... iodine curve_x: 1.05 shortname: 3.8.02_1.05_iodomethane--iodine geometry: NCIA_SH250x10:3.8.02_105 reference_value: -1.849 group: I tags: "I-I,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.02 iodomethane ... iodine 1.10 curve: 3.8.02 curve_name: iodomethane ... iodine curve_x: 1.10 shortname: 3.8.02_1.10_iodomethane--iodine geometry: NCIA_SH250x10:3.8.02_110 reference_value: -1.594 group: I tags: "I-I,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.02 iodomethane ... iodine 1.25 curve: 3.8.02 curve_name: iodomethane ... iodine curve_x: 1.25 shortname: 3.8.02_1.25_iodomethane--iodine geometry: NCIA_SH250x10:3.8.02_125 reference_value: -0.864 group: I tags: "I-I,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.02 iodomethane ... iodine 1.50 curve: 3.8.02 curve_name: iodomethane ... iodine curve_x: 1.50 shortname: 3.8.02_1.50_iodomethane--iodine geometry: NCIA_SH250x10:3.8.02_150 reference_value: -0.282 group: I tags: "I-I,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.02 iodomethane ... iodine 2.00 curve: 3.8.02 curve_name: iodomethane ... iodine curve_x: 2.00 shortname: 3.8.02_2.00_iodomethane--iodine geometry: NCIA_SH250x10:3.8.02_200 reference_value: -0.041 group: I tags: "I-I,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.03 iodine ... iodine 0.80 curve: 3.8.03 curve_name: iodine ... iodine curve_x: 0.80 shortname: 3.8.03_0.80_iodine--iodine geometry: NCIA_SH250x10:3.8.03_080 reference_value: 8.619 group: I tags: "I-I,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.03 iodine ... iodine 0.85 curve: 3.8.03 curve_name: iodine ... iodine curve_x: 0.85 shortname: 3.8.03_0.85_iodine--iodine geometry: NCIA_SH250x10:3.8.03_085 reference_value: 1.904 group: I tags: "I-I,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.03 iodine ... iodine 0.90 curve: 3.8.03 curve_name: iodine ... iodine curve_x: 0.90 shortname: 3.8.03_0.90_iodine--iodine geometry: NCIA_SH250x10:3.8.03_090 reference_value: -1.515 group: I tags: "I-I,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.03 iodine ... iodine 0.95 curve: 3.8.03 curve_name: iodine ... iodine curve_x: 0.95 shortname: 3.8.03_0.95_iodine--iodine geometry: NCIA_SH250x10:3.8.03_095 reference_value: -3.045 group: I tags: "I-I,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.03 iodine ... iodine 1.00 curve: 3.8.03 curve_name: iodine ... iodine curve_x: 1.00 shortname: 3.8.03_1.00_iodine--iodine geometry: NCIA_SH250x10:3.8.03_100 reference_value: -3.530 group: I tags: "I-I,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.03 iodine ... iodine 1.05 curve: 3.8.03 curve_name: iodine ... iodine curve_x: 1.05 shortname: 3.8.03_1.05_iodine--iodine geometry: NCIA_SH250x10:3.8.03_105 reference_value: -3.467 group: I tags: "I-I,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.03 iodine ... iodine 1.10 curve: 3.8.03 curve_name: iodine ... iodine curve_x: 1.10 shortname: 3.8.03_1.10_iodine--iodine geometry: NCIA_SH250x10:3.8.03_110 reference_value: -3.148 group: I tags: "I-I,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.03 iodine ... iodine 1.25 curve: 3.8.03 curve_name: iodine ... iodine curve_x: 1.25 shortname: 3.8.03_1.25_iodine--iodine geometry: NCIA_SH250x10:3.8.03_125 reference_value: -1.921 group: I tags: "I-I,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.03 iodine ... iodine 1.50 curve: 3.8.03 curve_name: iodine ... iodine curve_x: 1.50 shortname: 3.8.03_1.50_iodine--iodine geometry: NCIA_SH250x10:3.8.03_150 reference_value: -0.721 group: I tags: "I-I,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 3.8.03 iodine ... iodine 2.00 curve: 3.8.03 curve_name: iodine ... iodine curve_x: 2.00 shortname: 3.8.03_2.00_iodine--iodine geometry: NCIA_SH250x10:3.8.03_200 reference_value: -0.145 group: I tags: "I-I,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.01 carbonylsulfide ... acetonitrile 0.80 curve: 4.1.01 curve_name: carbonylsulfide ... acetonitrile curve_x: 0.80 shortname: 4.1.01_0.80_carbonylsulfide--acetonitrile geometry: NCIA_SH250x10:4.1.01_080 reference_value: 2.367 group: S tags: "S-N,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.01 carbonylsulfide ... acetonitrile 0.85 curve: 4.1.01 curve_name: carbonylsulfide ... acetonitrile curve_x: 0.85 shortname: 4.1.01_0.85_carbonylsulfide--acetonitrile geometry: NCIA_SH250x10:4.1.01_085 reference_value: -0.161 group: S tags: "S-N,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.01 carbonylsulfide ... acetonitrile 0.90 curve: 4.1.01 curve_name: carbonylsulfide ... acetonitrile curve_x: 0.90 shortname: 4.1.01_0.90_carbonylsulfide--acetonitrile geometry: NCIA_SH250x10:4.1.01_090 reference_value: -1.428 group: S tags: "S-N,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.01 carbonylsulfide ... acetonitrile 0.95 curve: 4.1.01 curve_name: carbonylsulfide ... acetonitrile curve_x: 0.95 shortname: 4.1.01_0.95_carbonylsulfide--acetonitrile geometry: NCIA_SH250x10:4.1.01_095 reference_value: -1.959 group: S tags: "S-N,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.01 carbonylsulfide ... acetonitrile 1.00 curve: 4.1.01 curve_name: carbonylsulfide ... acetonitrile curve_x: 1.00 shortname: 4.1.01_1.00_carbonylsulfide--acetonitrile geometry: NCIA_SH250x10:4.1.01_100 reference_value: -2.086 group: S tags: "S-N,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.01 carbonylsulfide ... acetonitrile 1.05 curve: 4.1.01 curve_name: carbonylsulfide ... acetonitrile curve_x: 1.05 shortname: 4.1.01_1.05_carbonylsulfide--acetonitrile geometry: NCIA_SH250x10:4.1.01_105 reference_value: -2.006 group: S tags: "S-N,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.01 carbonylsulfide ... acetonitrile 1.10 curve: 4.1.01 curve_name: carbonylsulfide ... acetonitrile curve_x: 1.10 shortname: 4.1.01_1.10_carbonylsulfide--acetonitrile geometry: NCIA_SH250x10:4.1.01_110 reference_value: -1.832 group: S tags: "S-N,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.01 carbonylsulfide ... acetonitrile 1.25 curve: 4.1.01 curve_name: carbonylsulfide ... acetonitrile curve_x: 1.25 shortname: 4.1.01_1.25_carbonylsulfide--acetonitrile geometry: NCIA_SH250x10:4.1.01_125 reference_value: -1.243 group: S tags: "S-N,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.01 carbonylsulfide ... acetonitrile 1.50 curve: 4.1.01 curve_name: carbonylsulfide ... acetonitrile curve_x: 1.50 shortname: 4.1.01_1.50_carbonylsulfide--acetonitrile geometry: NCIA_SH250x10:4.1.01_150 reference_value: -0.631 group: S tags: "S-N,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.01 carbonylsulfide ... acetonitrile 2.00 curve: 4.1.01 curve_name: carbonylsulfide ... acetonitrile curve_x: 2.00 shortname: 4.1.01_2.00_carbonylsulfide--acetonitrile geometry: NCIA_SH250x10:4.1.01_200 reference_value: -0.227 group: S tags: "S-N,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.02 12thiazole3one ... acetonitrile 0.80 curve: 4.1.02 curve_name: 12thiazole3one ... acetonitrile curve_x: 0.80 shortname: 4.1.02_0.80_12thiazole3one--acetonitrile geometry: NCIA_SH250x10:4.1.02_080 reference_value: -0.051 group: S tags: "S-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.02 12thiazole3one ... acetonitrile 0.85 curve: 4.1.02 curve_name: 12thiazole3one ... acetonitrile curve_x: 0.85 shortname: 4.1.02_0.85_12thiazole3one--acetonitrile geometry: NCIA_SH250x10:4.1.02_085 reference_value: -2.771 group: S tags: "S-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.02 12thiazole3one ... acetonitrile 0.90 curve: 4.1.02 curve_name: 12thiazole3one ... acetonitrile curve_x: 0.90 shortname: 4.1.02_0.90_12thiazole3one--acetonitrile geometry: NCIA_SH250x10:4.1.02_090 reference_value: -4.216 group: S tags: "S-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.02 12thiazole3one ... acetonitrile 0.95 curve: 4.1.02 curve_name: 12thiazole3one ... acetonitrile curve_x: 0.95 shortname: 4.1.02_0.95_12thiazole3one--acetonitrile geometry: NCIA_SH250x10:4.1.02_095 reference_value: -4.842 group: S tags: "S-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.02 12thiazole3one ... acetonitrile 1.00 curve: 4.1.02 curve_name: 12thiazole3one ... acetonitrile curve_x: 1.00 shortname: 4.1.02_1.00_12thiazole3one--acetonitrile geometry: NCIA_SH250x10:4.1.02_100 reference_value: -4.968 group: S tags: "S-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.02 12thiazole3one ... acetonitrile 1.05 curve: 4.1.02 curve_name: 12thiazole3one ... acetonitrile curve_x: 1.05 shortname: 4.1.02_1.05_12thiazole3one--acetonitrile geometry: NCIA_SH250x10:4.1.02_105 reference_value: -4.809 group: S tags: "S-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.02 12thiazole3one ... acetonitrile 1.10 curve: 4.1.02 curve_name: 12thiazole3one ... acetonitrile curve_x: 1.10 shortname: 4.1.02_1.10_12thiazole3one--acetonitrile geometry: NCIA_SH250x10:4.1.02_110 reference_value: -4.500 group: S tags: "S-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.02 12thiazole3one ... acetonitrile 1.25 curve: 4.1.02 curve_name: 12thiazole3one ... acetonitrile curve_x: 1.25 shortname: 4.1.02_1.25_12thiazole3one--acetonitrile geometry: NCIA_SH250x10:4.1.02_125 reference_value: -3.368 group: S tags: "S-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.02 12thiazole3one ... acetonitrile 1.50 curve: 4.1.02 curve_name: 12thiazole3one ... acetonitrile curve_x: 1.50 shortname: 4.1.02_1.50_12thiazole3one--acetonitrile geometry: NCIA_SH250x10:4.1.02_150 reference_value: -1.979 group: S tags: "S-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.02 12thiazole3one ... acetonitrile 2.00 curve: 4.1.02 curve_name: 12thiazole3one ... acetonitrile curve_x: 2.00 shortname: 4.1.02_2.00_12thiazole3one--acetonitrile geometry: NCIA_SH250x10:4.1.02_200 reference_value: -0.841 group: S tags: "S-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.03 sulfurdifluoride ... acetonitrile 0.80 curve: 4.1.03 curve_name: sulfurdifluoride ... acetonitrile curve_x: 0.80 shortname: 4.1.03_0.80_sulfurdifluoride--acetonitrile geometry: NCIA_SH250x10:4.1.03_080 reference_value: 1.380 group: S tags: "S-N,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.03 sulfurdifluoride ... acetonitrile 0.85 curve: 4.1.03 curve_name: sulfurdifluoride ... acetonitrile curve_x: 0.85 shortname: 4.1.03_0.85_sulfurdifluoride--acetonitrile geometry: NCIA_SH250x10:4.1.03_085 reference_value: -1.801 group: S tags: "S-N,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.03 sulfurdifluoride ... acetonitrile 0.90 curve: 4.1.03 curve_name: sulfurdifluoride ... acetonitrile curve_x: 0.90 shortname: 4.1.03_0.90_sulfurdifluoride--acetonitrile geometry: NCIA_SH250x10:4.1.03_090 reference_value: -3.625 group: S tags: "S-N,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.03 sulfurdifluoride ... acetonitrile 0.95 curve: 4.1.03 curve_name: sulfurdifluoride ... acetonitrile curve_x: 0.95 shortname: 4.1.03_0.95_sulfurdifluoride--acetonitrile geometry: NCIA_SH250x10:4.1.03_095 reference_value: -4.512 group: S tags: "S-N,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.03 sulfurdifluoride ... acetonitrile 1.00 curve: 4.1.03 curve_name: sulfurdifluoride ... acetonitrile curve_x: 1.00 shortname: 4.1.03_1.00_sulfurdifluoride--acetonitrile geometry: NCIA_SH250x10:4.1.03_100 reference_value: -4.791 group: S tags: "S-N,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.03 sulfurdifluoride ... acetonitrile 1.05 curve: 4.1.03 curve_name: sulfurdifluoride ... acetonitrile curve_x: 1.05 shortname: 4.1.03_1.05_sulfurdifluoride--acetonitrile geometry: NCIA_SH250x10:4.1.03_105 reference_value: -4.702 group: S tags: "S-N,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.03 sulfurdifluoride ... acetonitrile 1.10 curve: 4.1.03 curve_name: sulfurdifluoride ... acetonitrile curve_x: 1.10 shortname: 4.1.03_1.10_sulfurdifluoride--acetonitrile geometry: NCIA_SH250x10:4.1.03_110 reference_value: -4.410 group: S tags: "S-N,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.03 sulfurdifluoride ... acetonitrile 1.25 curve: 4.1.03 curve_name: sulfurdifluoride ... acetonitrile curve_x: 1.25 shortname: 4.1.03_1.25_sulfurdifluoride--acetonitrile geometry: NCIA_SH250x10:4.1.03_125 reference_value: -3.197 group: S tags: "S-N,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.03 sulfurdifluoride ... acetonitrile 1.50 curve: 4.1.03 curve_name: sulfurdifluoride ... acetonitrile curve_x: 1.50 shortname: 4.1.03_1.50_sulfurdifluoride--acetonitrile geometry: NCIA_SH250x10:4.1.03_150 reference_value: -1.695 group: S tags: "S-N,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.03 sulfurdifluoride ... acetonitrile 2.00 curve: 4.1.03 curve_name: sulfurdifluoride ... acetonitrile curve_x: 2.00 shortname: 4.1.03_2.00_sulfurdifluoride--acetonitrile geometry: NCIA_SH250x10:4.1.03_200 reference_value: -0.601 group: S tags: "S-N,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.04 carbonylsulfide ... pyrazine 0.80 curve: 4.1.04 curve_name: carbonylsulfide ... pyrazine curve_x: 0.80 shortname: 4.1.04_0.80_carbonylsulfide--pyrazine geometry: NCIA_SH250x10:4.1.04_080 reference_value: 2.992 group: S tags: "S-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.04 carbonylsulfide ... pyrazine 0.85 curve: 4.1.04 curve_name: carbonylsulfide ... pyrazine curve_x: 0.85 shortname: 4.1.04_0.85_carbonylsulfide--pyrazine geometry: NCIA_SH250x10:4.1.04_085 reference_value: -0.028 group: S tags: "S-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.04 carbonylsulfide ... pyrazine 0.90 curve: 4.1.04 curve_name: carbonylsulfide ... pyrazine curve_x: 0.90 shortname: 4.1.04_0.90_carbonylsulfide--pyrazine geometry: NCIA_SH250x10:4.1.04_090 reference_value: -1.588 group: S tags: "S-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.04 carbonylsulfide ... pyrazine 0.95 curve: 4.1.04 curve_name: carbonylsulfide ... pyrazine curve_x: 0.95 shortname: 4.1.04_0.95_carbonylsulfide--pyrazine geometry: NCIA_SH250x10:4.1.04_095 reference_value: -2.271 group: S tags: "S-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.04 carbonylsulfide ... pyrazine 1.00 curve: 4.1.04 curve_name: carbonylsulfide ... pyrazine curve_x: 1.00 shortname: 4.1.04_1.00_carbonylsulfide--pyrazine geometry: NCIA_SH250x10:4.1.04_100 reference_value: -2.453 group: S tags: "S-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.04 carbonylsulfide ... pyrazine 1.05 curve: 4.1.04 curve_name: carbonylsulfide ... pyrazine curve_x: 1.05 shortname: 4.1.04_1.05_carbonylsulfide--pyrazine geometry: NCIA_SH250x10:4.1.04_105 reference_value: -2.369 group: S tags: "S-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.04 carbonylsulfide ... pyrazine 1.10 curve: 4.1.04 curve_name: carbonylsulfide ... pyrazine curve_x: 1.10 shortname: 4.1.04_1.10_carbonylsulfide--pyrazine geometry: NCIA_SH250x10:4.1.04_110 reference_value: -2.160 group: S tags: "S-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.04 carbonylsulfide ... pyrazine 1.25 curve: 4.1.04 curve_name: carbonylsulfide ... pyrazine curve_x: 1.25 shortname: 4.1.04_1.25_carbonylsulfide--pyrazine geometry: NCIA_SH250x10:4.1.04_125 reference_value: -1.408 group: S tags: "S-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.04 carbonylsulfide ... pyrazine 1.50 curve: 4.1.04 curve_name: carbonylsulfide ... pyrazine curve_x: 1.50 shortname: 4.1.04_1.50_carbonylsulfide--pyrazine geometry: NCIA_SH250x10:4.1.04_150 reference_value: -0.623 group: S tags: "S-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.04 carbonylsulfide ... pyrazine 2.00 curve: 4.1.04 curve_name: carbonylsulfide ... pyrazine curve_x: 2.00 shortname: 4.1.04_2.00_carbonylsulfide--pyrazine geometry: NCIA_SH250x10:4.1.04_200 reference_value: -0.159 group: S tags: "S-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.05 difluorodisulfane ... pyrazine 0.80 curve: 4.1.05 curve_name: difluorodisulfane ... pyrazine curve_x: 0.80 shortname: 4.1.05_0.80_difluorodisulfane--pyrazine geometry: NCIA_SH250x10:4.1.05_080 reference_value: 4.462 group: S tags: "S-N,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.05 difluorodisulfane ... pyrazine 0.85 curve: 4.1.05 curve_name: difluorodisulfane ... pyrazine curve_x: 0.85 shortname: 4.1.05_0.85_difluorodisulfane--pyrazine geometry: NCIA_SH250x10:4.1.05_085 reference_value: -0.188 group: S tags: "S-N,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.05 difluorodisulfane ... pyrazine 0.90 curve: 4.1.05 curve_name: difluorodisulfane ... pyrazine curve_x: 0.90 shortname: 4.1.05_0.90_difluorodisulfane--pyrazine geometry: NCIA_SH250x10:4.1.05_090 reference_value: -2.505 group: S tags: "S-N,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.05 difluorodisulfane ... pyrazine 0.95 curve: 4.1.05 curve_name: difluorodisulfane ... pyrazine curve_x: 0.95 shortname: 4.1.05_0.95_difluorodisulfane--pyrazine geometry: NCIA_SH250x10:4.1.05_095 reference_value: -3.473 group: S tags: "S-N,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.05 difluorodisulfane ... pyrazine 1.00 curve: 4.1.05 curve_name: difluorodisulfane ... pyrazine curve_x: 1.00 shortname: 4.1.05_1.00_difluorodisulfane--pyrazine geometry: NCIA_SH250x10:4.1.05_100 reference_value: -3.695 group: S tags: "S-N,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.05 difluorodisulfane ... pyrazine 1.05 curve: 4.1.05 curve_name: difluorodisulfane ... pyrazine curve_x: 1.05 shortname: 4.1.05_1.05_difluorodisulfane--pyrazine geometry: NCIA_SH250x10:4.1.05_105 reference_value: -3.536 group: S tags: "S-N,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.05 difluorodisulfane ... pyrazine 1.10 curve: 4.1.05 curve_name: difluorodisulfane ... pyrazine curve_x: 1.10 shortname: 4.1.05_1.10_difluorodisulfane--pyrazine geometry: NCIA_SH250x10:4.1.05_110 reference_value: -3.202 group: S tags: "S-N,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.05 difluorodisulfane ... pyrazine 1.25 curve: 4.1.05 curve_name: difluorodisulfane ... pyrazine curve_x: 1.25 shortname: 4.1.05_1.25_difluorodisulfane--pyrazine geometry: NCIA_SH250x10:4.1.05_125 reference_value: -2.071 group: S tags: "S-N,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.05 difluorodisulfane ... pyrazine 1.50 curve: 4.1.05 curve_name: difluorodisulfane ... pyrazine curve_x: 1.50 shortname: 4.1.05_1.50_difluorodisulfane--pyrazine geometry: NCIA_SH250x10:4.1.05_150 reference_value: -0.915 group: S tags: "S-N,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.05 difluorodisulfane ... pyrazine 2.00 curve: 4.1.05 curve_name: difluorodisulfane ... pyrazine curve_x: 2.00 shortname: 4.1.05_2.00_difluorodisulfane--pyrazine geometry: NCIA_SH250x10:4.1.05_200 reference_value: -0.232 group: S tags: "S-N,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.06 difluorothioformaldehyde ... pyrazine 0.80 curve: 4.1.06 curve_name: difluorothioformaldehyde ... pyrazine curve_x: 0.80 shortname: 4.1.06_0.80_difluorothioformaldehyde--pyrazine geometry: NCIA_SH250x10:4.1.06_080 reference_value: 2.801 group: S tags: "S-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.06 difluorothioformaldehyde ... pyrazine 0.85 curve: 4.1.06 curve_name: difluorothioformaldehyde ... pyrazine curve_x: 0.85 shortname: 4.1.06_0.85_difluorothioformaldehyde--pyrazine geometry: NCIA_SH250x10:4.1.06_085 reference_value: -0.088 group: S tags: "S-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.06 difluorothioformaldehyde ... pyrazine 0.90 curve: 4.1.06 curve_name: difluorothioformaldehyde ... pyrazine curve_x: 0.90 shortname: 4.1.06_0.90_difluorothioformaldehyde--pyrazine geometry: NCIA_SH250x10:4.1.06_090 reference_value: -1.549 group: S tags: "S-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.06 difluorothioformaldehyde ... pyrazine 0.95 curve: 4.1.06 curve_name: difluorothioformaldehyde ... pyrazine curve_x: 0.95 shortname: 4.1.06_0.95_difluorothioformaldehyde--pyrazine geometry: NCIA_SH250x10:4.1.06_095 reference_value: -2.165 group: S tags: "S-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.06 difluorothioformaldehyde ... pyrazine 1.00 curve: 4.1.06 curve_name: difluorothioformaldehyde ... pyrazine curve_x: 1.00 shortname: 4.1.06_1.00_difluorothioformaldehyde--pyrazine geometry: NCIA_SH250x10:4.1.06_100 reference_value: -2.308 group: S tags: "S-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.06 difluorothioformaldehyde ... pyrazine 1.05 curve: 4.1.06 curve_name: difluorothioformaldehyde ... pyrazine curve_x: 1.05 shortname: 4.1.06_1.05_difluorothioformaldehyde--pyrazine geometry: NCIA_SH250x10:4.1.06_105 reference_value: -2.206 group: S tags: "S-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.06 difluorothioformaldehyde ... pyrazine 1.10 curve: 4.1.06 curve_name: difluorothioformaldehyde ... pyrazine curve_x: 1.10 shortname: 4.1.06_1.10_difluorothioformaldehyde--pyrazine geometry: NCIA_SH250x10:4.1.06_110 reference_value: -1.991 group: S tags: "S-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.06 difluorothioformaldehyde ... pyrazine 1.25 curve: 4.1.06 curve_name: difluorothioformaldehyde ... pyrazine curve_x: 1.25 shortname: 4.1.06_1.25_difluorothioformaldehyde--pyrazine geometry: NCIA_SH250x10:4.1.06_125 reference_value: -1.259 group: S tags: "S-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.06 difluorothioformaldehyde ... pyrazine 1.50 curve: 4.1.06 curve_name: difluorothioformaldehyde ... pyrazine curve_x: 1.50 shortname: 4.1.06_1.50_difluorothioformaldehyde--pyrazine geometry: NCIA_SH250x10:4.1.06_150 reference_value: -0.528 group: S tags: "S-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.06 difluorothioformaldehyde ... pyrazine 2.00 curve: 4.1.06 curve_name: difluorothioformaldehyde ... pyrazine curve_x: 2.00 shortname: 4.1.06_2.00_difluorothioformaldehyde--pyrazine geometry: NCIA_SH250x10:4.1.06_200 reference_value: -0.120 group: S tags: "S-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.07 12thiazole3one ... pyrazine 0.80 curve: 4.1.07 curve_name: 12thiazole3one ... pyrazine curve_x: 0.80 shortname: 4.1.07_0.80_12thiazole3one--pyrazine geometry: NCIA_SH250x10:4.1.07_080 reference_value: 0.496 group: S tags: "S-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.07 12thiazole3one ... pyrazine 0.85 curve: 4.1.07 curve_name: 12thiazole3one ... pyrazine curve_x: 0.85 shortname: 4.1.07_0.85_12thiazole3one--pyrazine geometry: NCIA_SH250x10:4.1.07_085 reference_value: -2.802 group: S tags: "S-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.07 12thiazole3one ... pyrazine 0.90 curve: 4.1.07 curve_name: 12thiazole3one ... pyrazine curve_x: 0.90 shortname: 4.1.07_0.90_12thiazole3one--pyrazine geometry: NCIA_SH250x10:4.1.07_090 reference_value: -4.636 group: S tags: "S-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.07 12thiazole3one ... pyrazine 0.95 curve: 4.1.07 curve_name: 12thiazole3one ... pyrazine curve_x: 0.95 shortname: 4.1.07_0.95_12thiazole3one--pyrazine geometry: NCIA_SH250x10:4.1.07_095 reference_value: -5.494 group: S tags: "S-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.07 12thiazole3one ... pyrazine 1.00 curve: 4.1.07 curve_name: 12thiazole3one ... pyrazine curve_x: 1.00 shortname: 4.1.07_1.00_12thiazole3one--pyrazine geometry: NCIA_SH250x10:4.1.07_100 reference_value: -5.729 group: S tags: "S-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.07 12thiazole3one ... pyrazine 1.05 curve: 4.1.07 curve_name: 12thiazole3one ... pyrazine curve_x: 1.05 shortname: 4.1.07_1.05_12thiazole3one--pyrazine geometry: NCIA_SH250x10:4.1.07_105 reference_value: -5.589 group: S tags: "S-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.07 12thiazole3one ... pyrazine 1.10 curve: 4.1.07 curve_name: 12thiazole3one ... pyrazine curve_x: 1.10 shortname: 4.1.07_1.10_12thiazole3one--pyrazine geometry: NCIA_SH250x10:4.1.07_110 reference_value: -5.239 group: S tags: "S-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.07 12thiazole3one ... pyrazine 1.25 curve: 4.1.07 curve_name: 12thiazole3one ... pyrazine curve_x: 1.25 shortname: 4.1.07_1.25_12thiazole3one--pyrazine geometry: NCIA_SH250x10:4.1.07_125 reference_value: -3.827 group: S tags: "S-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.07 12thiazole3one ... pyrazine 1.50 curve: 4.1.07 curve_name: 12thiazole3one ... pyrazine curve_x: 1.50 shortname: 4.1.07_1.50_12thiazole3one--pyrazine geometry: NCIA_SH250x10:4.1.07_150 reference_value: -2.016 group: S tags: "S-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.07 12thiazole3one ... pyrazine 2.00 curve: 4.1.07 curve_name: 12thiazole3one ... pyrazine curve_x: 2.00 shortname: 4.1.07_2.00_12thiazole3one--pyrazine geometry: NCIA_SH250x10:4.1.07_200 reference_value: -0.641 group: S tags: "S-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.08 methylthiocyanate ... pyrazine 0.80 curve: 4.1.08 curve_name: methylthiocyanate ... pyrazine curve_x: 0.80 shortname: 4.1.08_0.80_methylthiocyanate--pyrazine geometry: NCIA_SH250x10:4.1.08_080 reference_value: 1.436 group: S tags: "S-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.08 methylthiocyanate ... pyrazine 0.85 curve: 4.1.08 curve_name: methylthiocyanate ... pyrazine curve_x: 0.85 shortname: 4.1.08_0.85_methylthiocyanate--pyrazine geometry: NCIA_SH250x10:4.1.08_085 reference_value: -1.780 group: S tags: "S-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.08 methylthiocyanate ... pyrazine 0.90 curve: 4.1.08 curve_name: methylthiocyanate ... pyrazine curve_x: 0.90 shortname: 4.1.08_0.90_methylthiocyanate--pyrazine geometry: NCIA_SH250x10:4.1.08_090 reference_value: -3.500 group: S tags: "S-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.08 methylthiocyanate ... pyrazine 0.95 curve: 4.1.08 curve_name: methylthiocyanate ... pyrazine curve_x: 0.95 shortname: 4.1.08_0.95_methylthiocyanate--pyrazine geometry: NCIA_SH250x10:4.1.08_095 reference_value: -4.271 group: S tags: "S-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.08 methylthiocyanate ... pyrazine 1.00 curve: 4.1.08 curve_name: methylthiocyanate ... pyrazine curve_x: 1.00 shortname: 4.1.08_1.00_methylthiocyanate--pyrazine geometry: NCIA_SH250x10:4.1.08_100 reference_value: -4.466 group: S tags: "S-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.08 methylthiocyanate ... pyrazine 1.05 curve: 4.1.08 curve_name: methylthiocyanate ... pyrazine curve_x: 1.05 shortname: 4.1.08_1.05_methylthiocyanate--pyrazine geometry: NCIA_SH250x10:4.1.08_105 reference_value: -4.331 group: S tags: "S-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.08 methylthiocyanate ... pyrazine 1.10 curve: 4.1.08 curve_name: methylthiocyanate ... pyrazine curve_x: 1.10 shortname: 4.1.08_1.10_methylthiocyanate--pyrazine geometry: NCIA_SH250x10:4.1.08_110 reference_value: -4.023 group: S tags: "S-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.08 methylthiocyanate ... pyrazine 1.25 curve: 4.1.08 curve_name: methylthiocyanate ... pyrazine curve_x: 1.25 shortname: 4.1.08_1.25_methylthiocyanate--pyrazine geometry: NCIA_SH250x10:4.1.08_125 reference_value: -2.852 group: S tags: "S-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.08 methylthiocyanate ... pyrazine 1.50 curve: 4.1.08 curve_name: methylthiocyanate ... pyrazine curve_x: 1.50 shortname: 4.1.08_1.50_methylthiocyanate--pyrazine geometry: NCIA_SH250x10:4.1.08_150 reference_value: -1.450 group: S tags: "S-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.08 methylthiocyanate ... pyrazine 2.00 curve: 4.1.08 curve_name: methylthiocyanate ... pyrazine curve_x: 2.00 shortname: 4.1.08_2.00_methylthiocyanate--pyrazine geometry: NCIA_SH250x10:4.1.08_200 reference_value: -0.454 group: S tags: "S-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.09 sulfurdifluoride ... pyrazine 0.80 curve: 4.1.09 curve_name: sulfurdifluoride ... pyrazine curve_x: 0.80 shortname: 4.1.09_0.80_sulfurdifluoride--pyrazine geometry: NCIA_SH250x10:4.1.09_080 reference_value: -0.910 group: S tags: "S-N,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.09 sulfurdifluoride ... pyrazine 0.85 curve: 4.1.09 curve_name: sulfurdifluoride ... pyrazine curve_x: 0.85 shortname: 4.1.09_0.85_sulfurdifluoride--pyrazine geometry: NCIA_SH250x10:4.1.09_085 reference_value: -5.252 group: S tags: "S-N,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.09 sulfurdifluoride ... pyrazine 0.90 curve: 4.1.09 curve_name: sulfurdifluoride ... pyrazine curve_x: 0.90 shortname: 4.1.09_0.90_sulfurdifluoride--pyrazine geometry: NCIA_SH250x10:4.1.09_090 reference_value: -7.625 group: S tags: "S-N,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.09 sulfurdifluoride ... pyrazine 0.95 curve: 4.1.09 curve_name: sulfurdifluoride ... pyrazine curve_x: 0.95 shortname: 4.1.09_0.95_sulfurdifluoride--pyrazine geometry: NCIA_SH250x10:4.1.09_095 reference_value: -8.710 group: S tags: "S-N,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.09 sulfurdifluoride ... pyrazine 1.00 curve: 4.1.09 curve_name: sulfurdifluoride ... pyrazine curve_x: 1.00 shortname: 4.1.09_1.00_sulfurdifluoride--pyrazine geometry: NCIA_SH250x10:4.1.09_100 reference_value: -8.968 group: S tags: "S-N,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.09 sulfurdifluoride ... pyrazine 1.05 curve: 4.1.09 curve_name: sulfurdifluoride ... pyrazine curve_x: 1.05 shortname: 4.1.09_1.05_sulfurdifluoride--pyrazine geometry: NCIA_SH250x10:4.1.09_105 reference_value: -8.715 group: S tags: "S-N,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.09 sulfurdifluoride ... pyrazine 1.10 curve: 4.1.09 curve_name: sulfurdifluoride ... pyrazine curve_x: 1.10 shortname: 4.1.09_1.10_sulfurdifluoride--pyrazine geometry: NCIA_SH250x10:4.1.09_110 reference_value: -8.168 group: S tags: "S-N,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.09 sulfurdifluoride ... pyrazine 1.25 curve: 4.1.09 curve_name: sulfurdifluoride ... pyrazine curve_x: 1.25 shortname: 4.1.09_1.25_sulfurdifluoride--pyrazine geometry: NCIA_SH250x10:4.1.09_125 reference_value: -5.958 group: S tags: "S-N,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.09 sulfurdifluoride ... pyrazine 1.50 curve: 4.1.09 curve_name: sulfurdifluoride ... pyrazine curve_x: 1.50 shortname: 4.1.09_1.50_sulfurdifluoride--pyrazine geometry: NCIA_SH250x10:4.1.09_150 reference_value: -3.012 group: S tags: "S-N,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.09 sulfurdifluoride ... pyrazine 2.00 curve: 4.1.09 curve_name: sulfurdifluoride ... pyrazine curve_x: 2.00 shortname: 4.1.09_2.00_sulfurdifluoride--pyrazine geometry: NCIA_SH250x10:4.1.09_200 reference_value: -0.802 group: S tags: "S-N,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.10 thiophene3one ... pyrazine 0.80 curve: 4.1.10 curve_name: thiophene3one ... pyrazine curve_x: 0.80 shortname: 4.1.10_0.80_thiophene3one--pyrazine geometry: NCIA_SH250x10:4.1.10_080 reference_value: 1.588 group: S tags: "S-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.10 thiophene3one ... pyrazine 0.85 curve: 4.1.10 curve_name: thiophene3one ... pyrazine curve_x: 0.85 shortname: 4.1.10_0.85_thiophene3one--pyrazine geometry: NCIA_SH250x10:4.1.10_085 reference_value: -1.358 group: S tags: "S-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.10 thiophene3one ... pyrazine 0.90 curve: 4.1.10 curve_name: thiophene3one ... pyrazine curve_x: 0.90 shortname: 4.1.10_0.90_thiophene3one--pyrazine geometry: NCIA_SH250x10:4.1.10_090 reference_value: -2.861 group: S tags: "S-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.10 thiophene3one ... pyrazine 0.95 curve: 4.1.10 curve_name: thiophene3one ... pyrazine curve_x: 0.95 shortname: 4.1.10_0.95_thiophene3one--pyrazine geometry: NCIA_SH250x10:4.1.10_095 reference_value: -3.491 group: S tags: "S-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.10 thiophene3one ... pyrazine 1.00 curve: 4.1.10 curve_name: thiophene3one ... pyrazine curve_x: 1.00 shortname: 4.1.10_1.00_thiophene3one--pyrazine geometry: NCIA_SH250x10:4.1.10_100 reference_value: -3.616 group: S tags: "S-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.10 thiophene3one ... pyrazine 1.05 curve: 4.1.10 curve_name: thiophene3one ... pyrazine curve_x: 1.05 shortname: 4.1.10_1.05_thiophene3one--pyrazine geometry: NCIA_SH250x10:4.1.10_105 reference_value: -3.466 group: S tags: "S-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.10 thiophene3one ... pyrazine 1.10 curve: 4.1.10 curve_name: thiophene3one ... pyrazine curve_x: 1.10 shortname: 4.1.10_1.10_thiophene3one--pyrazine geometry: NCIA_SH250x10:4.1.10_110 reference_value: -3.184 group: S tags: "S-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.10 thiophene3one ... pyrazine 1.25 curve: 4.1.10 curve_name: thiophene3one ... pyrazine curve_x: 1.25 shortname: 4.1.10_1.25_thiophene3one--pyrazine geometry: NCIA_SH250x10:4.1.10_125 reference_value: -2.193 group: S tags: "S-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.10 thiophene3one ... pyrazine 1.50 curve: 4.1.10 curve_name: thiophene3one ... pyrazine curve_x: 1.50 shortname: 4.1.10_1.50_thiophene3one--pyrazine geometry: NCIA_SH250x10:4.1.10_150 reference_value: -1.077 group: S tags: "S-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.10 thiophene3one ... pyrazine 2.00 curve: 4.1.10 curve_name: thiophene3one ... pyrazine curve_x: 2.00 shortname: 4.1.10_2.00_thiophene3one--pyrazine geometry: NCIA_SH250x10:4.1.10_200 reference_value: -0.310 group: S tags: "S-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.11 difluorodisulfane ... trimethylamine 0.80 curve: 4.1.11 curve_name: difluorodisulfane ... trimethylamine curve_x: 0.80 shortname: 4.1.11_0.80_difluorodisulfane--trimethylamine geometry: NCIA_SH250x10:4.1.11_080 reference_value: 2.437 group: S tags: "S-N,scaling=0.80,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.11 difluorodisulfane ... trimethylamine 0.85 curve: 4.1.11 curve_name: difluorodisulfane ... trimethylamine curve_x: 0.85 shortname: 4.1.11_0.85_difluorodisulfane--trimethylamine geometry: NCIA_SH250x10:4.1.11_085 reference_value: -1.539 group: S tags: "S-N,scaling=0.85,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.11 difluorodisulfane ... trimethylamine 0.90 curve: 4.1.11 curve_name: difluorodisulfane ... trimethylamine curve_x: 0.90 shortname: 4.1.11_0.90_difluorodisulfane--trimethylamine geometry: NCIA_SH250x10:4.1.11_090 reference_value: -3.662 group: S tags: "S-N,scaling=0.90,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.11 difluorodisulfane ... trimethylamine 0.95 curve: 4.1.11 curve_name: difluorodisulfane ... trimethylamine curve_x: 0.95 shortname: 4.1.11_0.95_difluorodisulfane--trimethylamine geometry: NCIA_SH250x10:4.1.11_095 reference_value: -4.612 group: S tags: "S-N,scaling=0.95,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.11 difluorodisulfane ... trimethylamine 1.00 curve: 4.1.11 curve_name: difluorodisulfane ... trimethylamine curve_x: 1.00 shortname: 4.1.11_1.00_difluorodisulfane--trimethylamine geometry: NCIA_SH250x10:4.1.11_100 reference_value: -4.853 group: S tags: "S-N,scaling=1.00,equilibrium,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.11 difluorodisulfane ... trimethylamine 1.05 curve: 4.1.11 curve_name: difluorodisulfane ... trimethylamine curve_x: 1.05 shortname: 4.1.11_1.05_difluorodisulfane--trimethylamine geometry: NCIA_SH250x10:4.1.11_105 reference_value: -4.690 group: S tags: "S-N,scaling=1.05,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.11 difluorodisulfane ... trimethylamine 1.10 curve: 4.1.11 curve_name: difluorodisulfane ... trimethylamine curve_x: 1.10 shortname: 4.1.11_1.10_difluorodisulfane--trimethylamine geometry: NCIA_SH250x10:4.1.11_110 reference_value: -4.317 group: S tags: "S-N,scaling=1.10,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.11 difluorodisulfane ... trimethylamine 1.25 curve: 4.1.11 curve_name: difluorodisulfane ... trimethylamine curve_x: 1.25 shortname: 4.1.11_1.25_difluorodisulfane--trimethylamine geometry: NCIA_SH250x10:4.1.11_125 reference_value: -2.927 group: S tags: "S-N,scaling=1.25,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.11 difluorodisulfane ... trimethylamine 1.50 curve: 4.1.11 curve_name: difluorodisulfane ... trimethylamine curve_x: 1.50 shortname: 4.1.11_1.50_difluorodisulfane--trimethylamine geometry: NCIA_SH250x10:4.1.11_150 reference_value: -1.331 group: S tags: "S-N,scaling=1.50,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.11 difluorodisulfane ... trimethylamine 2.00 curve: 4.1.11 curve_name: difluorodisulfane ... trimethylamine curve_x: 2.00 shortname: 4.1.11_2.00_difluorodisulfane--trimethylamine geometry: NCIA_SH250x10:4.1.11_200 reference_value: -0.316 group: S tags: "S-N,scaling=2.00,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.12 12thiazole3one ... trimethylamine 0.80 curve: 4.1.12 curve_name: 12thiazole3one ... trimethylamine curve_x: 0.80 shortname: 4.1.12_0.80_12thiazole3one--trimethylamine geometry: NCIA_SH250x10:4.1.12_080 reference_value: -0.037 group: S tags: "S-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.12 12thiazole3one ... trimethylamine 0.85 curve: 4.1.12 curve_name: 12thiazole3one ... trimethylamine curve_x: 0.85 shortname: 4.1.12_0.85_12thiazole3one--trimethylamine geometry: NCIA_SH250x10:4.1.12_085 reference_value: -4.437 group: S tags: "S-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.12 12thiazole3one ... trimethylamine 0.90 curve: 4.1.12 curve_name: 12thiazole3one ... trimethylamine curve_x: 0.90 shortname: 4.1.12_0.90_12thiazole3one--trimethylamine geometry: NCIA_SH250x10:4.1.12_090 reference_value: -6.739 group: S tags: "S-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.12 12thiazole3one ... trimethylamine 0.95 curve: 4.1.12 curve_name: 12thiazole3one ... trimethylamine curve_x: 0.95 shortname: 4.1.12_0.95_12thiazole3one--trimethylamine geometry: NCIA_SH250x10:4.1.12_095 reference_value: -7.709 group: S tags: "S-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.12 12thiazole3one ... trimethylamine 1.00 curve: 4.1.12 curve_name: 12thiazole3one ... trimethylamine curve_x: 1.00 shortname: 4.1.12_1.00_12thiazole3one--trimethylamine geometry: NCIA_SH250x10:4.1.12_100 reference_value: -7.870 group: S tags: "S-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.12 12thiazole3one ... trimethylamine 1.05 curve: 4.1.12 curve_name: 12thiazole3one ... trimethylamine curve_x: 1.05 shortname: 4.1.12_1.05_12thiazole3one--trimethylamine geometry: NCIA_SH250x10:4.1.12_105 reference_value: -7.564 group: S tags: "S-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.12 12thiazole3one ... trimethylamine 1.10 curve: 4.1.12 curve_name: 12thiazole3one ... trimethylamine curve_x: 1.10 shortname: 4.1.12_1.10_12thiazole3one--trimethylamine geometry: NCIA_SH250x10:4.1.12_110 reference_value: -7.012 group: S tags: "S-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.12 12thiazole3one ... trimethylamine 1.25 curve: 4.1.12 curve_name: 12thiazole3one ... trimethylamine curve_x: 1.25 shortname: 4.1.12_1.25_12thiazole3one--trimethylamine geometry: NCIA_SH250x10:4.1.12_125 reference_value: -5.008 group: S tags: "S-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.12 12thiazole3one ... trimethylamine 1.50 curve: 4.1.12 curve_name: 12thiazole3one ... trimethylamine curve_x: 1.50 shortname: 4.1.12_1.50_12thiazole3one--trimethylamine geometry: NCIA_SH250x10:4.1.12_150 reference_value: -2.578 group: S tags: "S-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.12 12thiazole3one ... trimethylamine 2.00 curve: 4.1.12 curve_name: 12thiazole3one ... trimethylamine curve_x: 2.00 shortname: 4.1.12_2.00_12thiazole3one--trimethylamine geometry: NCIA_SH250x10:4.1.12_200 reference_value: -0.795 group: S tags: "S-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.13 methylthiocyanate ... trimethylamine 0.80 curve: 4.1.13 curve_name: methylthiocyanate ... trimethylamine curve_x: 0.80 shortname: 4.1.13_0.80_methylthiocyanate--trimethylamine geometry: NCIA_SH250x10:4.1.13_080 reference_value: 1.187 group: S tags: "S-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.13 methylthiocyanate ... trimethylamine 0.85 curve: 4.1.13 curve_name: methylthiocyanate ... trimethylamine curve_x: 0.85 shortname: 4.1.13_0.85_methylthiocyanate--trimethylamine geometry: NCIA_SH250x10:4.1.13_085 reference_value: -2.643 group: S tags: "S-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.13 methylthiocyanate ... trimethylamine 0.90 curve: 4.1.13 curve_name: methylthiocyanate ... trimethylamine curve_x: 0.90 shortname: 4.1.13_0.90_methylthiocyanate--trimethylamine geometry: NCIA_SH250x10:4.1.13_090 reference_value: -4.646 group: S tags: "S-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.13 methylthiocyanate ... trimethylamine 0.95 curve: 4.1.13 curve_name: methylthiocyanate ... trimethylamine curve_x: 0.95 shortname: 4.1.13_0.95_methylthiocyanate--trimethylamine geometry: NCIA_SH250x10:4.1.13_095 reference_value: -5.509 group: S tags: "S-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.13 methylthiocyanate ... trimethylamine 1.00 curve: 4.1.13 curve_name: methylthiocyanate ... trimethylamine curve_x: 1.00 shortname: 4.1.13_1.00_methylthiocyanate--trimethylamine geometry: NCIA_SH250x10:4.1.13_100 reference_value: -5.690 group: S tags: "S-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.13 methylthiocyanate ... trimethylamine 1.05 curve: 4.1.13 curve_name: methylthiocyanate ... trimethylamine curve_x: 1.05 shortname: 4.1.13_1.05_methylthiocyanate--trimethylamine geometry: NCIA_SH250x10:4.1.13_105 reference_value: -5.486 group: S tags: "S-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.13 methylthiocyanate ... trimethylamine 1.10 curve: 4.1.13 curve_name: methylthiocyanate ... trimethylamine curve_x: 1.10 shortname: 4.1.13_1.10_methylthiocyanate--trimethylamine geometry: NCIA_SH250x10:4.1.13_110 reference_value: -5.083 group: S tags: "S-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.13 methylthiocyanate ... trimethylamine 1.25 curve: 4.1.13 curve_name: methylthiocyanate ... trimethylamine curve_x: 1.25 shortname: 4.1.13_1.25_methylthiocyanate--trimethylamine geometry: NCIA_SH250x10:4.1.13_125 reference_value: -3.607 group: S tags: "S-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.13 methylthiocyanate ... trimethylamine 1.50 curve: 4.1.13 curve_name: methylthiocyanate ... trimethylamine curve_x: 1.50 shortname: 4.1.13_1.50_methylthiocyanate--trimethylamine geometry: NCIA_SH250x10:4.1.13_150 reference_value: -1.845 group: S tags: "S-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.13 methylthiocyanate ... trimethylamine 2.00 curve: 4.1.13 curve_name: methylthiocyanate ... trimethylamine curve_x: 2.00 shortname: 4.1.13_2.00_methylthiocyanate--trimethylamine geometry: NCIA_SH250x10:4.1.13_200 reference_value: -0.579 group: S tags: "S-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.14 sulfurdifluoride ... trimethylamine 0.80 curve: 4.1.14 curve_name: sulfurdifluoride ... trimethylamine curve_x: 0.80 shortname: 4.1.14_0.80_sulfurdifluoride--trimethylamine geometry: NCIA_SH250x10:4.1.14_080 reference_value: -5.383 group: S tags: "S-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.14 sulfurdifluoride ... trimethylamine 0.85 curve: 4.1.14 curve_name: sulfurdifluoride ... trimethylamine curve_x: 0.85 shortname: 4.1.14_0.85_sulfurdifluoride--trimethylamine geometry: NCIA_SH250x10:4.1.14_085 reference_value: -12.508 group: S tags: "S-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.14 sulfurdifluoride ... trimethylamine 0.90 curve: 4.1.14 curve_name: sulfurdifluoride ... trimethylamine curve_x: 0.90 shortname: 4.1.14_0.90_sulfurdifluoride--trimethylamine geometry: NCIA_SH250x10:4.1.14_090 reference_value: -16.012 group: S tags: "S-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.14 sulfurdifluoride ... trimethylamine 0.95 curve: 4.1.14 curve_name: sulfurdifluoride ... trimethylamine curve_x: 0.95 shortname: 4.1.14_0.95_sulfurdifluoride--trimethylamine geometry: NCIA_SH250x10:4.1.14_095 reference_value: -17.238 group: S tags: "S-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.14 sulfurdifluoride ... trimethylamine 1.00 curve: 4.1.14 curve_name: sulfurdifluoride ... trimethylamine curve_x: 1.00 shortname: 4.1.14_1.00_sulfurdifluoride--trimethylamine geometry: NCIA_SH250x10:4.1.14_100 reference_value: -17.080 group: S tags: "S-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.14 sulfurdifluoride ... trimethylamine 1.05 curve: 4.1.14 curve_name: sulfurdifluoride ... trimethylamine curve_x: 1.05 shortname: 4.1.14_1.05_sulfurdifluoride--trimethylamine geometry: NCIA_SH250x10:4.1.14_105 reference_value: -16.129 group: S tags: "S-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.14 sulfurdifluoride ... trimethylamine 1.10 curve: 4.1.14 curve_name: sulfurdifluoride ... trimethylamine curve_x: 1.10 shortname: 4.1.14_1.10_sulfurdifluoride--trimethylamine geometry: NCIA_SH250x10:4.1.14_110 reference_value: -14.779 group: S tags: "S-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.14 sulfurdifluoride ... trimethylamine 1.25 curve: 4.1.14 curve_name: sulfurdifluoride ... trimethylamine curve_x: 1.25 shortname: 4.1.14_1.25_sulfurdifluoride--trimethylamine geometry: NCIA_SH250x10:4.1.14_125 reference_value: -10.328 group: S tags: "S-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.14 sulfurdifluoride ... trimethylamine 1.50 curve: 4.1.14 curve_name: sulfurdifluoride ... trimethylamine curve_x: 1.50 shortname: 4.1.14_1.50_sulfurdifluoride--trimethylamine geometry: NCIA_SH250x10:4.1.14_150 reference_value: -5.102 group: S tags: "S-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.14 sulfurdifluoride ... trimethylamine 2.00 curve: 4.1.14 curve_name: sulfurdifluoride ... trimethylamine curve_x: 2.00 shortname: 4.1.14_2.00_sulfurdifluoride--trimethylamine geometry: NCIA_SH250x10:4.1.14_200 reference_value: -1.337 group: S tags: "S-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.15 12thiazole ... trimethylamine 0.80 curve: 4.1.15 curve_name: 12thiazole ... trimethylamine curve_x: 0.80 shortname: 4.1.15_0.80_12thiazole--trimethylamine geometry: NCIA_SH250x10:4.1.15_080 reference_value: 1.948 group: S tags: "S-N,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.15 12thiazole ... trimethylamine 0.85 curve: 4.1.15 curve_name: 12thiazole ... trimethylamine curve_x: 0.85 shortname: 4.1.15_0.85_12thiazole--trimethylamine geometry: NCIA_SH250x10:4.1.15_085 reference_value: -2.034 group: S tags: "S-N,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.15 12thiazole ... trimethylamine 0.90 curve: 4.1.15 curve_name: 12thiazole ... trimethylamine curve_x: 0.90 shortname: 4.1.15_0.90_12thiazole--trimethylamine geometry: NCIA_SH250x10:4.1.15_090 reference_value: -4.076 group: S tags: "S-N,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.15 12thiazole ... trimethylamine 0.95 curve: 4.1.15 curve_name: 12thiazole ... trimethylamine curve_x: 0.95 shortname: 4.1.15_0.95_12thiazole--trimethylamine geometry: NCIA_SH250x10:4.1.15_095 reference_value: -4.939 group: S tags: "S-N,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.15 12thiazole ... trimethylamine 1.00 curve: 4.1.15 curve_name: 12thiazole ... trimethylamine curve_x: 1.00 shortname: 4.1.15_1.00_12thiazole--trimethylamine geometry: NCIA_SH250x10:4.1.15_100 reference_value: -5.115 group: S tags: "S-N,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.15 12thiazole ... trimethylamine 1.05 curve: 4.1.15 curve_name: 12thiazole ... trimethylamine curve_x: 1.05 shortname: 4.1.15_1.05_12thiazole--trimethylamine geometry: NCIA_SH250x10:4.1.15_105 reference_value: -4.912 group: S tags: "S-N,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.15 12thiazole ... trimethylamine 1.10 curve: 4.1.15 curve_name: 12thiazole ... trimethylamine curve_x: 1.10 shortname: 4.1.15_1.10_12thiazole--trimethylamine geometry: NCIA_SH250x10:4.1.15_110 reference_value: -4.522 group: S tags: "S-N,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.15 12thiazole ... trimethylamine 1.25 curve: 4.1.15 curve_name: 12thiazole ... trimethylamine curve_x: 1.25 shortname: 4.1.15_1.25_12thiazole--trimethylamine geometry: NCIA_SH250x10:4.1.15_125 reference_value: -3.132 group: S tags: "S-N,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.15 12thiazole ... trimethylamine 1.50 curve: 4.1.15 curve_name: 12thiazole ... trimethylamine curve_x: 1.50 shortname: 4.1.15_1.50_12thiazole--trimethylamine geometry: NCIA_SH250x10:4.1.15_150 reference_value: -1.535 group: S tags: "S-N,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.15 12thiazole ... trimethylamine 2.00 curve: 4.1.15 curve_name: 12thiazole ... trimethylamine curve_x: 2.00 shortname: 4.1.15_2.00_12thiazole--trimethylamine geometry: NCIA_SH250x10:4.1.15_200 reference_value: -0.439 group: S tags: "S-N,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.16 thiophene3one ... trimethylamine 0.80 curve: 4.1.16 curve_name: thiophene3one ... trimethylamine curve_x: 0.80 shortname: 4.1.16_0.80_thiophene3one--trimethylamine geometry: NCIA_SH250x10:4.1.16_080 reference_value: 2.246 group: S tags: "S-N,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.16 thiophene3one ... trimethylamine 0.85 curve: 4.1.16 curve_name: thiophene3one ... trimethylamine curve_x: 0.85 shortname: 4.1.16_0.85_thiophene3one--trimethylamine geometry: NCIA_SH250x10:4.1.16_085 reference_value: -1.670 group: S tags: "S-N,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.16 thiophene3one ... trimethylamine 0.90 curve: 4.1.16 curve_name: thiophene3one ... trimethylamine curve_x: 0.90 shortname: 4.1.16_0.90_thiophene3one--trimethylamine geometry: NCIA_SH250x10:4.1.16_090 reference_value: -3.677 group: S tags: "S-N,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.16 thiophene3one ... trimethylamine 0.95 curve: 4.1.16 curve_name: thiophene3one ... trimethylamine curve_x: 0.95 shortname: 4.1.16_0.95_thiophene3one--trimethylamine geometry: NCIA_SH250x10:4.1.16_095 reference_value: -4.522 group: S tags: "S-N,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.16 thiophene3one ... trimethylamine 1.00 curve: 4.1.16 curve_name: thiophene3one ... trimethylamine curve_x: 1.00 shortname: 4.1.16_1.00_thiophene3one--trimethylamine geometry: NCIA_SH250x10:4.1.16_100 reference_value: -4.694 group: S tags: "S-N,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.16 thiophene3one ... trimethylamine 1.05 curve: 4.1.16 curve_name: thiophene3one ... trimethylamine curve_x: 1.05 shortname: 4.1.16_1.05_thiophene3one--trimethylamine geometry: NCIA_SH250x10:4.1.16_105 reference_value: -4.499 group: S tags: "S-N,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.16 thiophene3one ... trimethylamine 1.10 curve: 4.1.16 curve_name: thiophene3one ... trimethylamine curve_x: 1.10 shortname: 4.1.16_1.10_thiophene3one--trimethylamine geometry: NCIA_SH250x10:4.1.16_110 reference_value: -4.126 group: S tags: "S-N,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.16 thiophene3one ... trimethylamine 1.25 curve: 4.1.16 curve_name: thiophene3one ... trimethylamine curve_x: 1.25 shortname: 4.1.16_1.25_thiophene3one--trimethylamine geometry: NCIA_SH250x10:4.1.16_125 reference_value: -2.816 group: S tags: "S-N,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.16 thiophene3one ... trimethylamine 1.50 curve: 4.1.16 curve_name: thiophene3one ... trimethylamine curve_x: 1.50 shortname: 4.1.16_1.50_thiophene3one--trimethylamine geometry: NCIA_SH250x10:4.1.16_150 reference_value: -1.352 group: S tags: "S-N,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 4.1.16 thiophene3one ... trimethylamine 2.00 curve: 4.1.16 curve_name: thiophene3one ... trimethylamine curve_x: 2.00 shortname: 4.1.16_2.00_thiophene3one--trimethylamine geometry: NCIA_SH250x10:4.1.16_200 reference_value: -0.377 group: S tags: "S-N,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.01 carbonylsulfide ... acetone 0.80 curve: 4.2.01 curve_name: carbonylsulfide ... acetone curve_x: 0.80 shortname: 4.2.01_0.80_carbonylsulfide--acetone geometry: NCIA_SH250x10:4.2.01_080 reference_value: 2.497 group: S tags: "S-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.01 carbonylsulfide ... acetone 0.85 curve: 4.2.01 curve_name: carbonylsulfide ... acetone curve_x: 0.85 shortname: 4.2.01_0.85_carbonylsulfide--acetone geometry: NCIA_SH250x10:4.2.01_085 reference_value: -0.256 group: S tags: "S-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.01 carbonylsulfide ... acetone 0.90 curve: 4.2.01 curve_name: carbonylsulfide ... acetone curve_x: 0.90 shortname: 4.2.01_0.90_carbonylsulfide--acetone geometry: NCIA_SH250x10:4.2.01_090 reference_value: -1.672 group: S tags: "S-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.01 carbonylsulfide ... acetone 0.95 curve: 4.2.01 curve_name: carbonylsulfide ... acetone curve_x: 0.95 shortname: 4.2.01_0.95_carbonylsulfide--acetone geometry: NCIA_SH250x10:4.2.01_095 reference_value: -2.291 group: S tags: "S-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.01 carbonylsulfide ... acetone 1.00 curve: 4.2.01 curve_name: carbonylsulfide ... acetone curve_x: 1.00 shortname: 4.2.01_1.00_carbonylsulfide--acetone geometry: NCIA_SH250x10:4.2.01_100 reference_value: -2.457 group: S tags: "S-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.01 carbonylsulfide ... acetone 1.05 curve: 4.2.01 curve_name: carbonylsulfide ... acetone curve_x: 1.05 shortname: 4.2.01_1.05_carbonylsulfide--acetone geometry: NCIA_SH250x10:4.2.01_105 reference_value: -2.383 group: S tags: "S-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.01 carbonylsulfide ... acetone 1.10 curve: 4.2.01 curve_name: carbonylsulfide ... acetone curve_x: 1.10 shortname: 4.2.01_1.10_carbonylsulfide--acetone geometry: NCIA_SH250x10:4.2.01_110 reference_value: -2.192 group: S tags: "S-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.01 carbonylsulfide ... acetone 1.25 curve: 4.2.01 curve_name: carbonylsulfide ... acetone curve_x: 1.25 shortname: 4.2.01_1.25_carbonylsulfide--acetone geometry: NCIA_SH250x10:4.2.01_125 reference_value: -1.489 group: S tags: "S-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.01 carbonylsulfide ... acetone 1.50 curve: 4.2.01 curve_name: carbonylsulfide ... acetone curve_x: 1.50 shortname: 4.2.01_1.50_carbonylsulfide--acetone geometry: NCIA_SH250x10:4.2.01_150 reference_value: -0.713 group: S tags: "S-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.01 carbonylsulfide ... acetone 2.00 curve: 4.2.01 curve_name: carbonylsulfide ... acetone curve_x: 2.00 shortname: 4.2.01_2.00_carbonylsulfide--acetone geometry: NCIA_SH250x10:4.2.01_200 reference_value: -0.213 group: S tags: "S-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.02 difluorothioformaldehyde ... acetone 0.80 curve: 4.2.02 curve_name: difluorothioformaldehyde ... acetone curve_x: 0.80 shortname: 4.2.02_0.80_difluorothioformaldehyde--acetone geometry: NCIA_SH250x10:4.2.02_080 reference_value: 2.199 group: S tags: "S-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.02 difluorothioformaldehyde ... acetone 0.85 curve: 4.2.02 curve_name: difluorothioformaldehyde ... acetone curve_x: 0.85 shortname: 4.2.02_0.85_difluorothioformaldehyde--acetone geometry: NCIA_SH250x10:4.2.02_085 reference_value: -0.217 group: S tags: "S-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.02 difluorothioformaldehyde ... acetone 0.90 curve: 4.2.02 curve_name: difluorothioformaldehyde ... acetone curve_x: 0.90 shortname: 4.2.02_0.90_difluorothioformaldehyde--acetone geometry: NCIA_SH250x10:4.2.02_090 reference_value: -1.443 group: S tags: "S-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.02 difluorothioformaldehyde ... acetone 0.95 curve: 4.2.02 curve_name: difluorothioformaldehyde ... acetone curve_x: 0.95 shortname: 4.2.02_0.95_difluorothioformaldehyde--acetone geometry: NCIA_SH250x10:4.2.02_095 reference_value: -1.968 group: S tags: "S-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.02 difluorothioformaldehyde ... acetone 1.00 curve: 4.2.02 curve_name: difluorothioformaldehyde ... acetone curve_x: 1.00 shortname: 4.2.02_1.00_difluorothioformaldehyde--acetone geometry: NCIA_SH250x10:4.2.02_100 reference_value: -2.099 group: S tags: "S-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.02 difluorothioformaldehyde ... acetone 1.05 curve: 4.2.02 curve_name: difluorothioformaldehyde ... acetone curve_x: 1.05 shortname: 4.2.02_1.05_difluorothioformaldehyde--acetone geometry: NCIA_SH250x10:4.2.02_105 reference_value: -2.022 group: S tags: "S-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.02 difluorothioformaldehyde ... acetone 1.10 curve: 4.2.02 curve_name: difluorothioformaldehyde ... acetone curve_x: 1.10 shortname: 4.2.02_1.10_difluorothioformaldehyde--acetone geometry: NCIA_SH250x10:4.2.02_110 reference_value: -1.846 group: S tags: "S-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.02 difluorothioformaldehyde ... acetone 1.25 curve: 4.2.02 curve_name: difluorothioformaldehyde ... acetone curve_x: 1.25 shortname: 4.2.02_1.25_difluorothioformaldehyde--acetone geometry: NCIA_SH250x10:4.2.02_125 reference_value: -1.216 group: S tags: "S-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.02 difluorothioformaldehyde ... acetone 1.50 curve: 4.2.02 curve_name: difluorothioformaldehyde ... acetone curve_x: 1.50 shortname: 4.2.02_1.50_difluorothioformaldehyde--acetone geometry: NCIA_SH250x10:4.2.02_150 reference_value: -0.538 group: S tags: "S-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.02 difluorothioformaldehyde ... acetone 2.00 curve: 4.2.02 curve_name: difluorothioformaldehyde ... acetone curve_x: 2.00 shortname: 4.2.02_2.00_difluorothioformaldehyde--acetone geometry: NCIA_SH250x10:4.2.02_200 reference_value: -0.130 group: S tags: "S-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.03 12thiazole3one ... acetone 0.80 curve: 4.2.03 curve_name: 12thiazole3one ... acetone curve_x: 0.80 shortname: 4.2.03_0.80_12thiazole3one--acetone geometry: NCIA_SH250x10:4.2.03_080 reference_value: -0.011 group: S tags: "S-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.03 12thiazole3one ... acetone 0.85 curve: 4.2.03 curve_name: 12thiazole3one ... acetone curve_x: 0.85 shortname: 4.2.03_0.85_12thiazole3one--acetone geometry: NCIA_SH250x10:4.2.03_085 reference_value: -3.215 group: S tags: "S-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.03 12thiazole3one ... acetone 0.90 curve: 4.2.03 curve_name: 12thiazole3one ... acetone curve_x: 0.90 shortname: 4.2.03_0.90_12thiazole3one--acetone geometry: NCIA_SH250x10:4.2.03_090 reference_value: -4.928 group: S tags: "S-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.03 12thiazole3one ... acetone 0.95 curve: 4.2.03 curve_name: 12thiazole3one ... acetone curve_x: 0.95 shortname: 4.2.03_0.95_12thiazole3one--acetone geometry: NCIA_SH250x10:4.2.03_095 reference_value: -5.686 group: S tags: "S-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.03 12thiazole3one ... acetone 1.00 curve: 4.2.03 curve_name: 12thiazole3one ... acetone curve_x: 1.00 shortname: 4.2.03_1.00_12thiazole3one--acetone geometry: NCIA_SH250x10:4.2.03_100 reference_value: -5.855 group: S tags: "S-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.03 12thiazole3one ... acetone 1.05 curve: 4.2.03 curve_name: 12thiazole3one ... acetone curve_x: 1.05 shortname: 4.2.03_1.05_12thiazole3one--acetone geometry: NCIA_SH250x10:4.2.03_105 reference_value: -5.684 group: S tags: "S-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.03 12thiazole3one ... acetone 1.10 curve: 4.2.03 curve_name: 12thiazole3one ... acetone curve_x: 1.10 shortname: 4.2.03_1.10_12thiazole3one--acetone geometry: NCIA_SH250x10:4.2.03_110 reference_value: -5.328 group: S tags: "S-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.03 12thiazole3one ... acetone 1.25 curve: 4.2.03 curve_name: 12thiazole3one ... acetone curve_x: 1.25 shortname: 4.2.03_1.25_12thiazole3one--acetone geometry: NCIA_SH250x10:4.2.03_125 reference_value: -3.977 group: S tags: "S-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.03 12thiazole3one ... acetone 1.50 curve: 4.2.03 curve_name: 12thiazole3one ... acetone curve_x: 1.50 shortname: 4.2.03_1.50_12thiazole3one--acetone geometry: NCIA_SH250x10:4.2.03_150 reference_value: -2.254 group: S tags: "S-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.03 12thiazole3one ... acetone 2.00 curve: 4.2.03 curve_name: 12thiazole3one ... acetone curve_x: 2.00 shortname: 4.2.03_2.00_12thiazole3one--acetone geometry: NCIA_SH250x10:4.2.03_200 reference_value: -0.850 group: S tags: "S-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.04 sulfurdifluoride ... acetone 0.80 curve: 4.2.04 curve_name: sulfurdifluoride ... acetone curve_x: 0.80 shortname: 4.2.04_0.80_sulfurdifluoride--acetone geometry: NCIA_SH250x10:4.2.04_080 reference_value: 1.220 group: S tags: "S-O,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.04 sulfurdifluoride ... acetone 0.85 curve: 4.2.04 curve_name: sulfurdifluoride ... acetone curve_x: 0.85 shortname: 4.2.04_0.85_sulfurdifluoride--acetone geometry: NCIA_SH250x10:4.2.04_085 reference_value: -2.928 group: S tags: "S-O,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.04 sulfurdifluoride ... acetone 0.90 curve: 4.2.04 curve_name: sulfurdifluoride ... acetone curve_x: 0.90 shortname: 4.2.04_0.90_sulfurdifluoride--acetone geometry: NCIA_SH250x10:4.2.04_090 reference_value: -5.251 group: S tags: "S-O,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.04 sulfurdifluoride ... acetone 0.95 curve: 4.2.04 curve_name: sulfurdifluoride ... acetone curve_x: 0.95 shortname: 4.2.04_0.95_sulfurdifluoride--acetone geometry: NCIA_SH250x10:4.2.04_095 reference_value: -6.368 group: S tags: "S-O,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.04 sulfurdifluoride ... acetone 1.00 curve: 4.2.04 curve_name: sulfurdifluoride ... acetone curve_x: 1.00 shortname: 4.2.04_1.00_sulfurdifluoride--acetone geometry: NCIA_SH250x10:4.2.04_100 reference_value: -6.715 group: S tags: "S-O,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.04 sulfurdifluoride ... acetone 1.05 curve: 4.2.04 curve_name: sulfurdifluoride ... acetone curve_x: 1.05 shortname: 4.2.04_1.05_sulfurdifluoride--acetone geometry: NCIA_SH250x10:4.2.04_105 reference_value: -6.593 group: S tags: "S-O,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.04 sulfurdifluoride ... acetone 1.10 curve: 4.2.04 curve_name: sulfurdifluoride ... acetone curve_x: 1.10 shortname: 4.2.04_1.10_sulfurdifluoride--acetone geometry: NCIA_SH250x10:4.2.04_110 reference_value: -6.206 group: S tags: "S-O,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.04 sulfurdifluoride ... acetone 1.25 curve: 4.2.04 curve_name: sulfurdifluoride ... acetone curve_x: 1.25 shortname: 4.2.04_1.25_sulfurdifluoride--acetone geometry: NCIA_SH250x10:4.2.04_125 reference_value: -4.556 group: S tags: "S-O,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.04 sulfurdifluoride ... acetone 1.50 curve: 4.2.04 curve_name: sulfurdifluoride ... acetone curve_x: 1.50 shortname: 4.2.04_1.50_sulfurdifluoride--acetone geometry: NCIA_SH250x10:4.2.04_150 reference_value: -2.390 group: S tags: "S-O,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.04 sulfurdifluoride ... acetone 2.00 curve: 4.2.04 curve_name: sulfurdifluoride ... acetone curve_x: 2.00 shortname: 4.2.04_2.00_sulfurdifluoride--acetone geometry: NCIA_SH250x10:4.2.04_200 reference_value: -0.749 group: S tags: "S-O,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.05 carbonylsulfide ... furan 0.80 curve: 4.2.05 curve_name: carbonylsulfide ... furan curve_x: 0.80 shortname: 4.2.05_0.80_carbonylsulfide--furan geometry: NCIA_SH250x10:4.2.05_080 reference_value: 2.425 group: S tags: "S-O,scaling=0.80,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.05 carbonylsulfide ... furan 0.85 curve: 4.2.05 curve_name: carbonylsulfide ... furan curve_x: 0.85 shortname: 4.2.05_0.85_carbonylsulfide--furan geometry: NCIA_SH250x10:4.2.05_085 reference_value: 0.009 group: S tags: "S-O,scaling=0.85,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.05 carbonylsulfide ... furan 0.90 curve: 4.2.05 curve_name: carbonylsulfide ... furan curve_x: 0.90 shortname: 4.2.05_0.90_carbonylsulfide--furan geometry: NCIA_SH250x10:4.2.05_090 reference_value: -1.164 group: S tags: "S-O,scaling=0.90,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.05 carbonylsulfide ... furan 0.95 curve: 4.2.05 curve_name: carbonylsulfide ... furan curve_x: 0.95 shortname: 4.2.05_0.95_carbonylsulfide--furan geometry: NCIA_SH250x10:4.2.05_095 reference_value: -1.635 group: S tags: "S-O,scaling=0.95,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.05 carbonylsulfide ... furan 1.00 curve: 4.2.05 curve_name: carbonylsulfide ... furan curve_x: 1.00 shortname: 4.2.05_1.00_carbonylsulfide--furan geometry: NCIA_SH250x10:4.2.05_100 reference_value: -1.729 group: S tags: "S-O,scaling=1.00,equilibrium,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.05 carbonylsulfide ... furan 1.05 curve: 4.2.05 curve_name: carbonylsulfide ... furan curve_x: 1.05 shortname: 4.2.05_1.05_carbonylsulfide--furan geometry: NCIA_SH250x10:4.2.05_105 reference_value: -1.637 group: S tags: "S-O,scaling=1.05,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.05 carbonylsulfide ... furan 1.10 curve: 4.2.05 curve_name: carbonylsulfide ... furan curve_x: 1.10 shortname: 4.2.05_1.10_carbonylsulfide--furan geometry: NCIA_SH250x10:4.2.05_110 reference_value: -1.467 group: S tags: "S-O,scaling=1.10,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.05 carbonylsulfide ... furan 1.25 curve: 4.2.05 curve_name: carbonylsulfide ... furan curve_x: 1.25 shortname: 4.2.05_1.25_carbonylsulfide--furan geometry: NCIA_SH250x10:4.2.05_125 reference_value: -0.922 group: S tags: "S-O,scaling=1.25,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.05 carbonylsulfide ... furan 1.50 curve: 4.2.05 curve_name: carbonylsulfide ... furan curve_x: 1.50 shortname: 4.2.05_1.50_carbonylsulfide--furan geometry: NCIA_SH250x10:4.2.05_150 reference_value: -0.400 group: S tags: "S-O,scaling=1.50,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.05 carbonylsulfide ... furan 2.00 curve: 4.2.05 curve_name: carbonylsulfide ... furan curve_x: 2.00 shortname: 4.2.05_2.00_carbonylsulfide--furan geometry: NCIA_SH250x10:4.2.05_200 reference_value: -0.104 group: S tags: "S-O,scaling=2.00,cluster020,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.06 difluorodisulfane ... furan 0.80 curve: 4.2.06 curve_name: difluorodisulfane ... furan curve_x: 0.80 shortname: 4.2.06_0.80_difluorodisulfane--furan geometry: NCIA_SH250x10:4.2.06_080 reference_value: 3.074 group: S tags: "S-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.06 difluorodisulfane ... furan 0.85 curve: 4.2.06 curve_name: difluorodisulfane ... furan curve_x: 0.85 shortname: 4.2.06_0.85_difluorodisulfane--furan geometry: NCIA_SH250x10:4.2.06_085 reference_value: -0.840 group: S tags: "S-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.06 difluorodisulfane ... furan 0.90 curve: 4.2.06 curve_name: difluorodisulfane ... furan curve_x: 0.90 shortname: 4.2.06_0.90_difluorodisulfane--furan geometry: NCIA_SH250x10:4.2.06_090 reference_value: -2.768 group: S tags: "S-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.06 difluorodisulfane ... furan 0.95 curve: 4.2.06 curve_name: difluorodisulfane ... furan curve_x: 0.95 shortname: 4.2.06_0.95_difluorodisulfane--furan geometry: NCIA_SH250x10:4.2.06_095 reference_value: -3.539 group: S tags: "S-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.06 difluorodisulfane ... furan 1.00 curve: 4.2.06 curve_name: difluorodisulfane ... furan curve_x: 1.00 shortname: 4.2.06_1.00_difluorodisulfane--furan geometry: NCIA_SH250x10:4.2.06_100 reference_value: -3.668 group: S tags: "S-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.06 difluorodisulfane ... furan 1.05 curve: 4.2.06 curve_name: difluorodisulfane ... furan curve_x: 1.05 shortname: 4.2.06_1.05_difluorodisulfane--furan geometry: NCIA_SH250x10:4.2.06_105 reference_value: -3.467 group: S tags: "S-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.06 difluorodisulfane ... furan 1.10 curve: 4.2.06 curve_name: difluorodisulfane ... furan curve_x: 1.10 shortname: 4.2.06_1.10_difluorodisulfane--furan geometry: NCIA_SH250x10:4.2.06_110 reference_value: -3.119 group: S tags: "S-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.06 difluorodisulfane ... furan 1.25 curve: 4.2.06 curve_name: difluorodisulfane ... furan curve_x: 1.25 shortname: 4.2.06_1.25_difluorodisulfane--furan geometry: NCIA_SH250x10:4.2.06_125 reference_value: -1.990 group: S tags: "S-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.06 difluorodisulfane ... furan 1.50 curve: 4.2.06 curve_name: difluorodisulfane ... furan curve_x: 1.50 shortname: 4.2.06_1.50_difluorodisulfane--furan geometry: NCIA_SH250x10:4.2.06_150 reference_value: -0.867 group: S tags: "S-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.06 difluorodisulfane ... furan 2.00 curve: 4.2.06 curve_name: difluorodisulfane ... furan curve_x: 2.00 shortname: 4.2.06_2.00_difluorodisulfane--furan geometry: NCIA_SH250x10:4.2.06_200 reference_value: -0.223 group: S tags: "S-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.07 difluorothioformaldehyde ... furan 0.80 curve: 4.2.07 curve_name: difluorothioformaldehyde ... furan curve_x: 0.80 shortname: 4.2.07_0.80_difluorothioformaldehyde--furan geometry: NCIA_SH250x10:4.2.07_080 reference_value: 2.191 group: S tags: "S-O,scaling=0.80,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.07 difluorothioformaldehyde ... furan 0.85 curve: 4.2.07 curve_name: difluorothioformaldehyde ... furan curve_x: 0.85 shortname: 4.2.07_0.85_difluorothioformaldehyde--furan geometry: NCIA_SH250x10:4.2.07_085 reference_value: -0.123 group: S tags: "S-O,scaling=0.85,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.07 difluorothioformaldehyde ... furan 0.90 curve: 4.2.07 curve_name: difluorothioformaldehyde ... furan curve_x: 0.90 shortname: 4.2.07_0.90_difluorothioformaldehyde--furan geometry: NCIA_SH250x10:4.2.07_090 reference_value: -1.232 group: S tags: "S-O,scaling=0.90,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.07 difluorothioformaldehyde ... furan 0.95 curve: 4.2.07 curve_name: difluorothioformaldehyde ... furan curve_x: 0.95 shortname: 4.2.07_0.95_difluorothioformaldehyde--furan geometry: NCIA_SH250x10:4.2.07_095 reference_value: -1.665 group: S tags: "S-O,scaling=0.95,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.07 difluorothioformaldehyde ... furan 1.00 curve: 4.2.07 curve_name: difluorothioformaldehyde ... furan curve_x: 1.00 shortname: 4.2.07_1.00_difluorothioformaldehyde--furan geometry: NCIA_SH250x10:4.2.07_100 reference_value: -1.738 group: S tags: "S-O,scaling=1.00,equilibrium,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.07 difluorothioformaldehyde ... furan 1.05 curve: 4.2.07 curve_name: difluorothioformaldehyde ... furan curve_x: 1.05 shortname: 4.2.07_1.05_difluorothioformaldehyde--furan geometry: NCIA_SH250x10:4.2.07_105 reference_value: -1.633 group: S tags: "S-O,scaling=1.05,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.07 difluorothioformaldehyde ... furan 1.10 curve: 4.2.07 curve_name: difluorothioformaldehyde ... furan curve_x: 1.10 shortname: 4.2.07_1.10_difluorothioformaldehyde--furan geometry: NCIA_SH250x10:4.2.07_110 reference_value: -1.456 group: S tags: "S-O,scaling=1.10,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.07 difluorothioformaldehyde ... furan 1.25 curve: 4.2.07 curve_name: difluorothioformaldehyde ... furan curve_x: 1.25 shortname: 4.2.07_1.25_difluorothioformaldehyde--furan geometry: NCIA_SH250x10:4.2.07_125 reference_value: -0.899 group: S tags: "S-O,scaling=1.25,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.07 difluorothioformaldehyde ... furan 1.50 curve: 4.2.07 curve_name: difluorothioformaldehyde ... furan curve_x: 1.50 shortname: 4.2.07_1.50_difluorothioformaldehyde--furan geometry: NCIA_SH250x10:4.2.07_150 reference_value: -0.372 group: S tags: "S-O,scaling=1.50,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.07 difluorothioformaldehyde ... furan 2.00 curve: 4.2.07 curve_name: difluorothioformaldehyde ... furan curve_x: 2.00 shortname: 4.2.07_2.00_difluorothioformaldehyde--furan geometry: NCIA_SH250x10:4.2.07_200 reference_value: -0.085 group: S tags: "S-O,scaling=2.00,cluster050,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.08 sulfurdifluoride ... furan 0.80 curve: 4.2.08 curve_name: sulfurdifluoride ... furan curve_x: 0.80 shortname: 4.2.08_0.80_sulfurdifluoride--furan geometry: NCIA_SH250x10:4.2.08_080 reference_value: 2.256 group: S tags: "S-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.08 sulfurdifluoride ... furan 0.85 curve: 4.2.08 curve_name: sulfurdifluoride ... furan curve_x: 0.85 shortname: 4.2.08_0.85_sulfurdifluoride--furan geometry: NCIA_SH250x10:4.2.08_085 reference_value: -1.033 group: S tags: "S-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.08 sulfurdifluoride ... furan 0.90 curve: 4.2.08 curve_name: sulfurdifluoride ... furan curve_x: 0.90 shortname: 4.2.08_0.90_sulfurdifluoride--furan geometry: NCIA_SH250x10:4.2.08_090 reference_value: -2.795 group: S tags: "S-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.08 sulfurdifluoride ... furan 0.95 curve: 4.2.08 curve_name: sulfurdifluoride ... furan curve_x: 0.95 shortname: 4.2.08_0.95_sulfurdifluoride--furan geometry: NCIA_SH250x10:4.2.08_095 reference_value: -3.588 group: S tags: "S-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.08 sulfurdifluoride ... furan 1.00 curve: 4.2.08 curve_name: sulfurdifluoride ... furan curve_x: 1.00 shortname: 4.2.08_1.00_sulfurdifluoride--furan geometry: NCIA_SH250x10:4.2.08_100 reference_value: -3.791 group: S tags: "S-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.08 sulfurdifluoride ... furan 1.05 curve: 4.2.08 curve_name: sulfurdifluoride ... furan curve_x: 1.05 shortname: 4.2.08_1.05_sulfurdifluoride--furan geometry: NCIA_SH250x10:4.2.08_105 reference_value: -3.663 group: S tags: "S-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.08 sulfurdifluoride ... furan 1.10 curve: 4.2.08 curve_name: sulfurdifluoride ... furan curve_x: 1.10 shortname: 4.2.08_1.10_sulfurdifluoride--furan geometry: NCIA_SH250x10:4.2.08_110 reference_value: -3.367 group: S tags: "S-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.08 sulfurdifluoride ... furan 1.25 curve: 4.2.08 curve_name: sulfurdifluoride ... furan curve_x: 1.25 shortname: 4.2.08_1.25_sulfurdifluoride--furan geometry: NCIA_SH250x10:4.2.08_125 reference_value: -2.272 group: S tags: "S-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.08 sulfurdifluoride ... furan 1.50 curve: 4.2.08 curve_name: sulfurdifluoride ... furan curve_x: 1.50 shortname: 4.2.08_1.50_sulfurdifluoride--furan geometry: NCIA_SH250x10:4.2.08_150 reference_value: -1.051 group: S tags: "S-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.08 sulfurdifluoride ... furan 2.00 curve: 4.2.08 curve_name: sulfurdifluoride ... furan curve_x: 2.00 shortname: 4.2.08_2.00_sulfurdifluoride--furan geometry: NCIA_SH250x10:4.2.08_200 reference_value: -0.280 group: S tags: "S-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.09 sulfurdifluoride ... nitromethane 0.80 curve: 4.2.09 curve_name: sulfurdifluoride ... nitromethane curve_x: 0.80 shortname: 4.2.09_0.80_sulfurdifluoride--nitromethane geometry: NCIA_SH250x10:4.2.09_080 reference_value: 1.359 group: S tags: "S-O,scaling=0.80,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.09 sulfurdifluoride ... nitromethane 0.85 curve: 4.2.09 curve_name: sulfurdifluoride ... nitromethane curve_x: 0.85 shortname: 4.2.09_0.85_sulfurdifluoride--nitromethane geometry: NCIA_SH250x10:4.2.09_085 reference_value: -1.719 group: S tags: "S-O,scaling=0.85,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.09 sulfurdifluoride ... nitromethane 0.90 curve: 4.2.09 curve_name: sulfurdifluoride ... nitromethane curve_x: 0.90 shortname: 4.2.09_0.90_sulfurdifluoride--nitromethane geometry: NCIA_SH250x10:4.2.09_090 reference_value: -3.438 group: S tags: "S-O,scaling=0.90,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.09 sulfurdifluoride ... nitromethane 0.95 curve: 4.2.09 curve_name: sulfurdifluoride ... nitromethane curve_x: 0.95 shortname: 4.2.09_0.95_sulfurdifluoride--nitromethane geometry: NCIA_SH250x10:4.2.09_095 reference_value: -4.254 group: S tags: "S-O,scaling=0.95,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.09 sulfurdifluoride ... nitromethane 1.00 curve: 4.2.09 curve_name: sulfurdifluoride ... nitromethane curve_x: 1.00 shortname: 4.2.09_1.00_sulfurdifluoride--nitromethane geometry: NCIA_SH250x10:4.2.09_100 reference_value: -4.503 group: S tags: "S-O,scaling=1.00,equilibrium,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.09 sulfurdifluoride ... nitromethane 1.05 curve: 4.2.09 curve_name: sulfurdifluoride ... nitromethane curve_x: 1.05 shortname: 4.2.09_1.05_sulfurdifluoride--nitromethane geometry: NCIA_SH250x10:4.2.09_105 reference_value: -4.415 group: S tags: "S-O,scaling=1.05,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.09 sulfurdifluoride ... nitromethane 1.10 curve: 4.2.09 curve_name: sulfurdifluoride ... nitromethane curve_x: 1.10 shortname: 4.2.09_1.10_sulfurdifluoride--nitromethane geometry: NCIA_SH250x10:4.2.09_110 reference_value: -4.144 group: S tags: "S-O,scaling=1.10,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.09 sulfurdifluoride ... nitromethane 1.25 curve: 4.2.09 curve_name: sulfurdifluoride ... nitromethane curve_x: 1.25 shortname: 4.2.09_1.25_sulfurdifluoride--nitromethane geometry: NCIA_SH250x10:4.2.09_125 reference_value: -3.032 group: S tags: "S-O,scaling=1.25,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.09 sulfurdifluoride ... nitromethane 1.50 curve: 4.2.09 curve_name: sulfurdifluoride ... nitromethane curve_x: 1.50 shortname: 4.2.09_1.50_sulfurdifluoride--nitromethane geometry: NCIA_SH250x10:4.2.09_150 reference_value: -1.641 group: S tags: "S-O,scaling=1.50,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.09 sulfurdifluoride ... nitromethane 2.00 curve: 4.2.09 curve_name: sulfurdifluoride ... nitromethane curve_x: 2.00 shortname: 4.2.09_2.00_sulfurdifluoride--nitromethane geometry: NCIA_SH250x10:4.2.09_200 reference_value: -0.586 group: S tags: "S-O,scaling=2.00,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.10 carbonylsulfide ... pyridine-N-oxide 0.80 curve: 4.2.10 curve_name: carbonylsulfide ... pyridine-N-oxide curve_x: 0.80 shortname: 4.2.10_0.80_carbonylsulfide--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.10_080 reference_value: 2.047 group: S tags: "S-O,scaling=0.80,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.10 carbonylsulfide ... pyridine-N-oxide 0.85 curve: 4.2.10 curve_name: carbonylsulfide ... pyridine-N-oxide curve_x: 0.85 shortname: 4.2.10_0.85_carbonylsulfide--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.10_085 reference_value: -0.832 group: S tags: "S-O,scaling=0.85,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.10 carbonylsulfide ... pyridine-N-oxide 0.90 curve: 4.2.10 curve_name: carbonylsulfide ... pyridine-N-oxide curve_x: 0.90 shortname: 4.2.10_0.90_carbonylsulfide--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.10_090 reference_value: -2.329 group: S tags: "S-O,scaling=0.90,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.10 carbonylsulfide ... pyridine-N-oxide 0.95 curve: 4.2.10 curve_name: carbonylsulfide ... pyridine-N-oxide curve_x: 0.95 shortname: 4.2.10_0.95_carbonylsulfide--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.10_095 reference_value: -2.983 group: S tags: "S-O,scaling=0.95,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.10 carbonylsulfide ... pyridine-N-oxide 1.00 curve: 4.2.10 curve_name: carbonylsulfide ... pyridine-N-oxide curve_x: 1.00 shortname: 4.2.10_1.00_carbonylsulfide--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.10_100 reference_value: -3.144 group: S tags: "S-O,scaling=1.00,equilibrium,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.10 carbonylsulfide ... pyridine-N-oxide 1.05 curve: 4.2.10 curve_name: carbonylsulfide ... pyridine-N-oxide curve_x: 1.05 shortname: 4.2.10_1.05_carbonylsulfide--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.10_105 reference_value: -3.037 group: S tags: "S-O,scaling=1.05,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.10 carbonylsulfide ... pyridine-N-oxide 1.10 curve: 4.2.10 curve_name: carbonylsulfide ... pyridine-N-oxide curve_x: 1.10 shortname: 4.2.10_1.10_carbonylsulfide--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.10_110 reference_value: -2.797 group: S tags: "S-O,scaling=1.10,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.10 carbonylsulfide ... pyridine-N-oxide 1.25 curve: 4.2.10 curve_name: carbonylsulfide ... pyridine-N-oxide curve_x: 1.25 shortname: 4.2.10_1.25_carbonylsulfide--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.10_125 reference_value: -1.923 group: S tags: "S-O,scaling=1.25,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.10 carbonylsulfide ... pyridine-N-oxide 1.50 curve: 4.2.10 curve_name: carbonylsulfide ... pyridine-N-oxide curve_x: 1.50 shortname: 4.2.10_1.50_carbonylsulfide--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.10_150 reference_value: -0.936 group: S tags: "S-O,scaling=1.50,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.10 carbonylsulfide ... pyridine-N-oxide 2.00 curve: 4.2.10 curve_name: carbonylsulfide ... pyridine-N-oxide curve_x: 2.00 shortname: 4.2.10_2.00_carbonylsulfide--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.10_200 reference_value: -0.282 group: S tags: "S-O,scaling=2.00,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.11 difluorodisulfane ... pyridine-N-oxide 0.80 curve: 4.2.11 curve_name: difluorodisulfane ... pyridine-N-oxide curve_x: 0.80 shortname: 4.2.11_0.80_difluorodisulfane--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.11_080 reference_value: 2.025 group: S tags: "S-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.11 difluorodisulfane ... pyridine-N-oxide 0.85 curve: 4.2.11 curve_name: difluorodisulfane ... pyridine-N-oxide curve_x: 0.85 shortname: 4.2.11_0.85_difluorodisulfane--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.11_085 reference_value: -2.320 group: S tags: "S-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.11 difluorodisulfane ... pyridine-N-oxide 0.90 curve: 4.2.11 curve_name: difluorodisulfane ... pyridine-N-oxide curve_x: 0.90 shortname: 4.2.11_0.90_difluorodisulfane--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.11_090 reference_value: -4.492 group: S tags: "S-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.11 difluorodisulfane ... pyridine-N-oxide 0.95 curve: 4.2.11 curve_name: difluorodisulfane ... pyridine-N-oxide curve_x: 0.95 shortname: 4.2.11_0.95_difluorodisulfane--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.11_095 reference_value: -5.355 group: S tags: "S-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.11 difluorodisulfane ... pyridine-N-oxide 1.00 curve: 4.2.11 curve_name: difluorodisulfane ... pyridine-N-oxide curve_x: 1.00 shortname: 4.2.11_1.00_difluorodisulfane--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.11_100 reference_value: -5.471 group: S tags: "S-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.11 difluorodisulfane ... pyridine-N-oxide 1.05 curve: 4.2.11 curve_name: difluorodisulfane ... pyridine-N-oxide curve_x: 1.05 shortname: 4.2.11_1.05_difluorodisulfane--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.11_105 reference_value: -5.194 group: S tags: "S-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.11 difluorodisulfane ... pyridine-N-oxide 1.10 curve: 4.2.11 curve_name: difluorodisulfane ... pyridine-N-oxide curve_x: 1.10 shortname: 4.2.11_1.10_difluorodisulfane--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.11_110 reference_value: -4.736 group: S tags: "S-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.11 difluorodisulfane ... pyridine-N-oxide 1.25 curve: 4.2.11 curve_name: difluorodisulfane ... pyridine-N-oxide curve_x: 1.25 shortname: 4.2.11_1.25_difluorodisulfane--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.11_125 reference_value: -3.232 group: S tags: "S-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.11 difluorodisulfane ... pyridine-N-oxide 1.50 curve: 4.2.11 curve_name: difluorodisulfane ... pyridine-N-oxide curve_x: 1.50 shortname: 4.2.11_1.50_difluorodisulfane--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.11_150 reference_value: -1.626 group: S tags: "S-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.11 difluorodisulfane ... pyridine-N-oxide 2.00 curve: 4.2.11 curve_name: difluorodisulfane ... pyridine-N-oxide curve_x: 2.00 shortname: 4.2.11_2.00_difluorodisulfane--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.11_200 reference_value: -0.546 group: S tags: "S-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.12 difluorothioformaldehyde ... pyridine-N-oxide 0.80 curve: 4.2.12 curve_name: difluorothioformaldehyde ... pyridine-N-oxide curve_x: 0.80 shortname: 4.2.12_0.80_difluorothioformaldehyde--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.12_080 reference_value: 2.115 group: S tags: "S-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.12 difluorothioformaldehyde ... pyridine-N-oxide 0.85 curve: 4.2.12 curve_name: difluorothioformaldehyde ... pyridine-N-oxide curve_x: 0.85 shortname: 4.2.12_0.85_difluorothioformaldehyde--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.12_085 reference_value: -1.021 group: S tags: "S-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.12 difluorothioformaldehyde ... pyridine-N-oxide 0.90 curve: 4.2.12 curve_name: difluorothioformaldehyde ... pyridine-N-oxide curve_x: 0.90 shortname: 4.2.12_0.90_difluorothioformaldehyde--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.12_090 reference_value: -2.571 group: S tags: "S-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.12 difluorothioformaldehyde ... pyridine-N-oxide 0.95 curve: 4.2.12 curve_name: difluorothioformaldehyde ... pyridine-N-oxide curve_x: 0.95 shortname: 4.2.12_0.95_difluorothioformaldehyde--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.12_095 reference_value: -3.180 group: S tags: "S-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.12 difluorothioformaldehyde ... pyridine-N-oxide 1.00 curve: 4.2.12 curve_name: difluorothioformaldehyde ... pyridine-N-oxide curve_x: 1.00 shortname: 4.2.12_1.00_difluorothioformaldehyde--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.12_100 reference_value: -3.264 group: S tags: "S-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.12 difluorothioformaldehyde ... pyridine-N-oxide 1.05 curve: 4.2.12 curve_name: difluorothioformaldehyde ... pyridine-N-oxide curve_x: 1.05 shortname: 4.2.12_1.05_difluorothioformaldehyde--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.12_105 reference_value: -3.075 group: S tags: "S-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.12 difluorothioformaldehyde ... pyridine-N-oxide 1.10 curve: 4.2.12 curve_name: difluorothioformaldehyde ... pyridine-N-oxide curve_x: 1.10 shortname: 4.2.12_1.10_difluorothioformaldehyde--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.12_110 reference_value: -2.765 group: S tags: "S-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.12 difluorothioformaldehyde ... pyridine-N-oxide 1.25 curve: 4.2.12 curve_name: difluorothioformaldehyde ... pyridine-N-oxide curve_x: 1.25 shortname: 4.2.12_1.25_difluorothioformaldehyde--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.12_125 reference_value: -1.775 group: S tags: "S-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.12 difluorothioformaldehyde ... pyridine-N-oxide 1.50 curve: 4.2.12 curve_name: difluorothioformaldehyde ... pyridine-N-oxide curve_x: 1.50 shortname: 4.2.12_1.50_difluorothioformaldehyde--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.12_150 reference_value: -0.780 group: S tags: "S-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.12 difluorothioformaldehyde ... pyridine-N-oxide 2.00 curve: 4.2.12 curve_name: difluorothioformaldehyde ... pyridine-N-oxide curve_x: 2.00 shortname: 4.2.12_2.00_difluorothioformaldehyde--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.12_200 reference_value: -0.199 group: S tags: "S-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.13 methylthiocyanate ... pyridine-N-oxide 0.80 curve: 4.2.13 curve_name: methylthiocyanate ... pyridine-N-oxide curve_x: 0.80 shortname: 4.2.13_0.80_methylthiocyanate--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.13_080 reference_value: -1.224 group: S tags: "S-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.13 methylthiocyanate ... pyridine-N-oxide 0.85 curve: 4.2.13 curve_name: methylthiocyanate ... pyridine-N-oxide curve_x: 0.85 shortname: 4.2.13_0.85_methylthiocyanate--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.13_085 reference_value: -4.789 group: S tags: "S-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.13 methylthiocyanate ... pyridine-N-oxide 0.90 curve: 4.2.13 curve_name: methylthiocyanate ... pyridine-N-oxide curve_x: 0.90 shortname: 4.2.13_0.90_methylthiocyanate--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.13_090 reference_value: -6.627 group: S tags: "S-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.13 methylthiocyanate ... pyridine-N-oxide 0.95 curve: 4.2.13 curve_name: methylthiocyanate ... pyridine-N-oxide curve_x: 0.95 shortname: 4.2.13_0.95_methylthiocyanate--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.13_095 reference_value: -7.372 group: S tags: "S-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.13 methylthiocyanate ... pyridine-N-oxide 1.00 curve: 4.2.13 curve_name: methylthiocyanate ... pyridine-N-oxide curve_x: 1.00 shortname: 4.2.13_1.00_methylthiocyanate--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.13_100 reference_value: -7.459 group: S tags: "S-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.13 methylthiocyanate ... pyridine-N-oxide 1.05 curve: 4.2.13 curve_name: methylthiocyanate ... pyridine-N-oxide curve_x: 1.05 shortname: 4.2.13_1.05_methylthiocyanate--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.13_105 reference_value: -7.170 group: S tags: "S-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.13 methylthiocyanate ... pyridine-N-oxide 1.10 curve: 4.2.13 curve_name: methylthiocyanate ... pyridine-N-oxide curve_x: 1.10 shortname: 4.2.13_1.10_methylthiocyanate--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.13_110 reference_value: -6.686 group: S tags: "S-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.13 methylthiocyanate ... pyridine-N-oxide 1.25 curve: 4.2.13 curve_name: methylthiocyanate ... pyridine-N-oxide curve_x: 1.25 shortname: 4.2.13_1.25_methylthiocyanate--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.13_125 reference_value: -4.971 group: S tags: "S-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.13 methylthiocyanate ... pyridine-N-oxide 1.50 curve: 4.2.13 curve_name: methylthiocyanate ... pyridine-N-oxide curve_x: 1.50 shortname: 4.2.13_1.50_methylthiocyanate--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.13_150 reference_value: -2.849 group: S tags: "S-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.13 methylthiocyanate ... pyridine-N-oxide 2.00 curve: 4.2.13 curve_name: methylthiocyanate ... pyridine-N-oxide curve_x: 2.00 shortname: 4.2.13_2.00_methylthiocyanate--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.13_200 reference_value: -1.116 group: S tags: "S-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.14 sulfurdifluoride ... pyridine-N-oxide 0.80 curve: 4.2.14 curve_name: sulfurdifluoride ... pyridine-N-oxide curve_x: 0.80 shortname: 4.2.14_0.80_sulfurdifluoride--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.14_080 reference_value: -1.666 group: S tags: "S-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.14 sulfurdifluoride ... pyridine-N-oxide 0.85 curve: 4.2.14 curve_name: sulfurdifluoride ... pyridine-N-oxide curve_x: 0.85 shortname: 4.2.14_0.85_sulfurdifluoride--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.14_085 reference_value: -6.903 group: S tags: "S-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.14 sulfurdifluoride ... pyridine-N-oxide 0.90 curve: 4.2.14 curve_name: sulfurdifluoride ... pyridine-N-oxide curve_x: 0.90 shortname: 4.2.14_0.90_sulfurdifluoride--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.14_090 reference_value: -9.687 group: S tags: "S-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.14 sulfurdifluoride ... pyridine-N-oxide 0.95 curve: 4.2.14 curve_name: sulfurdifluoride ... pyridine-N-oxide curve_x: 0.95 shortname: 4.2.14_0.95_sulfurdifluoride--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.14_095 reference_value: -10.886 group: S tags: "S-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.14 sulfurdifluoride ... pyridine-N-oxide 1.00 curve: 4.2.14 curve_name: sulfurdifluoride ... pyridine-N-oxide curve_x: 1.00 shortname: 4.2.14_1.00_sulfurdifluoride--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.14_100 reference_value: -11.090 group: S tags: "S-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.14 sulfurdifluoride ... pyridine-N-oxide 1.05 curve: 4.2.14 curve_name: sulfurdifluoride ... pyridine-N-oxide curve_x: 1.05 shortname: 4.2.14_1.05_sulfurdifluoride--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.14_105 reference_value: -10.700 group: S tags: "S-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.14 sulfurdifluoride ... pyridine-N-oxide 1.10 curve: 4.2.14 curve_name: sulfurdifluoride ... pyridine-N-oxide curve_x: 1.10 shortname: 4.2.14_1.10_sulfurdifluoride--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.14_110 reference_value: -9.979 group: S tags: "S-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.14 sulfurdifluoride ... pyridine-N-oxide 1.25 curve: 4.2.14 curve_name: sulfurdifluoride ... pyridine-N-oxide curve_x: 1.25 shortname: 4.2.14_1.25_sulfurdifluoride--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.14_125 reference_value: -7.284 group: S tags: "S-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.14 sulfurdifluoride ... pyridine-N-oxide 1.50 curve: 4.2.14 curve_name: sulfurdifluoride ... pyridine-N-oxide curve_x: 1.50 shortname: 4.2.14_1.50_sulfurdifluoride--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.14_150 reference_value: -3.860 group: S tags: "S-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.14 sulfurdifluoride ... pyridine-N-oxide 2.00 curve: 4.2.14 curve_name: sulfurdifluoride ... pyridine-N-oxide curve_x: 2.00 shortname: 4.2.14_2.00_sulfurdifluoride--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.14_200 reference_value: -1.249 group: S tags: "S-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.15 thiophene3one ... pyridine-N-oxide 0.80 curve: 4.2.15 curve_name: thiophene3one ... pyridine-N-oxide curve_x: 0.80 shortname: 4.2.15_0.80_thiophene3one--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.15_080 reference_value: -0.002 group: S tags: "S-O,scaling=0.80,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.15 thiophene3one ... pyridine-N-oxide 0.85 curve: 4.2.15 curve_name: thiophene3one ... pyridine-N-oxide curve_x: 0.85 shortname: 4.2.15_0.85_thiophene3one--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.15_085 reference_value: -3.275 group: S tags: "S-O,scaling=0.85,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.15 thiophene3one ... pyridine-N-oxide 0.90 curve: 4.2.15 curve_name: thiophene3one ... pyridine-N-oxide curve_x: 0.90 shortname: 4.2.15_0.90_thiophene3one--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.15_090 reference_value: -4.910 group: S tags: "S-O,scaling=0.90,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.15 thiophene3one ... pyridine-N-oxide 0.95 curve: 4.2.15 curve_name: thiophene3one ... pyridine-N-oxide curve_x: 0.95 shortname: 4.2.15_0.95_thiophene3one--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.15_095 reference_value: -5.537 group: S tags: "S-O,scaling=0.95,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.15 thiophene3one ... pyridine-N-oxide 1.00 curve: 4.2.15 curve_name: thiophene3one ... pyridine-N-oxide curve_x: 1.00 shortname: 4.2.15_1.00_thiophene3one--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.15_100 reference_value: -5.573 group: S tags: "S-O,scaling=1.00,equilibrium,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.15 thiophene3one ... pyridine-N-oxide 1.05 curve: 4.2.15 curve_name: thiophene3one ... pyridine-N-oxide curve_x: 1.05 shortname: 4.2.15_1.05_thiophene3one--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.15_105 reference_value: -5.288 group: S tags: "S-O,scaling=1.05,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.15 thiophene3one ... pyridine-N-oxide 1.10 curve: 4.2.15 curve_name: thiophene3one ... pyridine-N-oxide curve_x: 1.10 shortname: 4.2.15_1.10_thiophene3one--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.15_110 reference_value: -4.847 group: S tags: "S-O,scaling=1.10,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.15 thiophene3one ... pyridine-N-oxide 1.25 curve: 4.2.15 curve_name: thiophene3one ... pyridine-N-oxide curve_x: 1.25 shortname: 4.2.15_1.25_thiophene3one--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.15_125 reference_value: -3.383 group: S tags: "S-O,scaling=1.25,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.15 thiophene3one ... pyridine-N-oxide 1.50 curve: 4.2.15 curve_name: thiophene3one ... pyridine-N-oxide curve_x: 1.50 shortname: 4.2.15_1.50_thiophene3one--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.15_150 reference_value: -1.719 group: S tags: "S-O,scaling=1.50,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 4.2.15 thiophene3one ... pyridine-N-oxide 2.00 curve: 4.2.15 curve_name: thiophene3one ... pyridine-N-oxide curve_x: 2.00 shortname: 4.2.15_2.00_thiophene3one--pyridine-N-oxide geometry: NCIA_SH250x10:4.2.15_200 reference_value: -0.507 group: S tags: "S-O,scaling=2.00,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.01 carbonylselenide ... acetonitrile 0.80 curve: 5.1.01 curve_name: carbonylselenide ... acetonitrile curve_x: 0.80 shortname: 5.1.01_0.80_carbonylselenide--acetonitrile geometry: NCIA_SH250x10:5.1.01_080 reference_value: 1.856 group: Se tags: "Se-N,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.01 carbonylselenide ... acetonitrile 0.85 curve: 5.1.01 curve_name: carbonylselenide ... acetonitrile curve_x: 0.85 shortname: 5.1.01_0.85_carbonylselenide--acetonitrile geometry: NCIA_SH250x10:5.1.01_085 reference_value: -1.060 group: Se tags: "Se-N,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.01 carbonylselenide ... acetonitrile 0.90 curve: 5.1.01 curve_name: carbonylselenide ... acetonitrile curve_x: 0.90 shortname: 5.1.01_0.90_carbonylselenide--acetonitrile geometry: NCIA_SH250x10:5.1.01_090 reference_value: -2.508 group: Se tags: "Se-N,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.01 carbonylselenide ... acetonitrile 0.95 curve: 5.1.01 curve_name: carbonylselenide ... acetonitrile curve_x: 0.95 shortname: 5.1.01_0.95_carbonylselenide--acetonitrile geometry: NCIA_SH250x10:5.1.01_095 reference_value: -3.087 group: Se tags: "Se-N,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.01 carbonylselenide ... acetonitrile 1.00 curve: 5.1.01 curve_name: carbonylselenide ... acetonitrile curve_x: 1.00 shortname: 5.1.01_1.00_carbonylselenide--acetonitrile geometry: NCIA_SH250x10:5.1.01_100 reference_value: -3.179 group: Se tags: "Se-N,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.01 carbonylselenide ... acetonitrile 1.05 curve: 5.1.01 curve_name: carbonylselenide ... acetonitrile curve_x: 1.05 shortname: 5.1.01_1.05_carbonylselenide--acetonitrile geometry: NCIA_SH250x10:5.1.01_105 reference_value: -3.020 group: Se tags: "Se-N,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.01 carbonylselenide ... acetonitrile 1.10 curve: 5.1.01 curve_name: carbonylselenide ... acetonitrile curve_x: 1.10 shortname: 5.1.01_1.10_carbonylselenide--acetonitrile geometry: NCIA_SH250x10:5.1.01_110 reference_value: -2.747 group: Se tags: "Se-N,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.01 carbonylselenide ... acetonitrile 1.25 curve: 5.1.01 curve_name: carbonylselenide ... acetonitrile curve_x: 1.25 shortname: 5.1.01_1.25_carbonylselenide--acetonitrile geometry: NCIA_SH250x10:5.1.01_125 reference_value: -1.861 group: Se tags: "Se-N,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.01 carbonylselenide ... acetonitrile 1.50 curve: 5.1.01 curve_name: carbonylselenide ... acetonitrile curve_x: 1.50 shortname: 5.1.01_1.50_carbonylselenide--acetonitrile geometry: NCIA_SH250x10:5.1.01_150 reference_value: -0.945 group: Se tags: "Se-N,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.01 carbonylselenide ... acetonitrile 2.00 curve: 5.1.01 curve_name: carbonylselenide ... acetonitrile curve_x: 2.00 shortname: 5.1.01_2.00_carbonylselenide--acetonitrile geometry: NCIA_SH250x10:5.1.01_200 reference_value: -0.332 group: Se tags: "Se-N,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.02 difluorodiselane ... acetonitrile 0.80 curve: 5.1.02 curve_name: difluorodiselane ... acetonitrile curve_x: 0.80 shortname: 5.1.02_0.80_difluorodiselane--acetonitrile geometry: NCIA_SH250x10:5.1.02_080 reference_value: 2.681 group: Se tags: "Se-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.02 difluorodiselane ... acetonitrile 0.85 curve: 5.1.02 curve_name: difluorodiselane ... acetonitrile curve_x: 0.85 shortname: 5.1.02_0.85_difluorodiselane--acetonitrile geometry: NCIA_SH250x10:5.1.02_085 reference_value: -2.042 group: Se tags: "Se-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.02 difluorodiselane ... acetonitrile 0.90 curve: 5.1.02 curve_name: difluorodiselane ... acetonitrile curve_x: 0.90 shortname: 5.1.02_0.90_difluorodiselane--acetonitrile geometry: NCIA_SH250x10:5.1.02_090 reference_value: -4.332 group: Se tags: "Se-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.02 difluorodiselane ... acetonitrile 0.95 curve: 5.1.02 curve_name: difluorodiselane ... acetonitrile curve_x: 0.95 shortname: 5.1.02_0.95_difluorodiselane--acetonitrile geometry: NCIA_SH250x10:5.1.02_095 reference_value: -5.205 group: Se tags: "Se-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.02 difluorodiselane ... acetonitrile 1.00 curve: 5.1.02 curve_name: difluorodiselane ... acetonitrile curve_x: 1.00 shortname: 5.1.02_1.00_difluorodiselane--acetonitrile geometry: NCIA_SH250x10:5.1.02_100 reference_value: -5.300 group: Se tags: "Se-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.02 difluorodiselane ... acetonitrile 1.05 curve: 5.1.02 curve_name: difluorodiselane ... acetonitrile curve_x: 1.05 shortname: 5.1.02_1.05_difluorodiselane--acetonitrile geometry: NCIA_SH250x10:5.1.02_105 reference_value: -5.003 group: Se tags: "Se-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.02 difluorodiselane ... acetonitrile 1.10 curve: 5.1.02 curve_name: difluorodiselane ... acetonitrile curve_x: 1.10 shortname: 5.1.02_1.10_difluorodiselane--acetonitrile geometry: NCIA_SH250x10:5.1.02_110 reference_value: -4.534 group: Se tags: "Se-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.02 difluorodiselane ... acetonitrile 1.25 curve: 5.1.02 curve_name: difluorodiselane ... acetonitrile curve_x: 1.25 shortname: 5.1.02_1.25_difluorodiselane--acetonitrile geometry: NCIA_SH250x10:5.1.02_125 reference_value: -3.068 group: Se tags: "Se-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.02 difluorodiselane ... acetonitrile 1.50 curve: 5.1.02 curve_name: difluorodiselane ... acetonitrile curve_x: 1.50 shortname: 5.1.02_1.50_difluorodiselane--acetonitrile geometry: NCIA_SH250x10:5.1.02_150 reference_value: -1.570 group: Se tags: "Se-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.02 difluorodiselane ... acetonitrile 2.00 curve: 5.1.02 curve_name: difluorodiselane ... acetonitrile curve_x: 2.00 shortname: 5.1.02_2.00_difluorodiselane--acetonitrile geometry: NCIA_SH250x10:5.1.02_200 reference_value: -0.559 group: Se tags: "Se-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.03 difluoroselenoformaldehyde ... acetonitrile 0.80 curve: 5.1.03 curve_name: difluoroselenoformaldehyde ... acetonitrile curve_x: 0.80 shortname: 5.1.03_0.80_difluoroselenoformaldehyde--acetonitrile geometry: NCIA_SH250x10:5.1.03_080 reference_value: 1.893 group: Se tags: "Se-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.03 difluoroselenoformaldehyde ... acetonitrile 0.85 curve: 5.1.03 curve_name: difluoroselenoformaldehyde ... acetonitrile curve_x: 0.85 shortname: 5.1.03_0.85_difluoroselenoformaldehyde--acetonitrile geometry: NCIA_SH250x10:5.1.03_085 reference_value: -0.664 group: Se tags: "Se-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.03 difluoroselenoformaldehyde ... acetonitrile 0.90 curve: 5.1.03 curve_name: difluoroselenoformaldehyde ... acetonitrile curve_x: 0.90 shortname: 5.1.03_0.90_difluoroselenoformaldehyde--acetonitrile geometry: NCIA_SH250x10:5.1.03_090 reference_value: -1.910 group: Se tags: "Se-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.03 difluoroselenoformaldehyde ... acetonitrile 0.95 curve: 5.1.03 curve_name: difluoroselenoformaldehyde ... acetonitrile curve_x: 0.95 shortname: 5.1.03_0.95_difluoroselenoformaldehyde--acetonitrile geometry: NCIA_SH250x10:5.1.03_095 reference_value: -2.397 group: Se tags: "Se-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.03 difluoroselenoformaldehyde ... acetonitrile 1.00 curve: 5.1.03 curve_name: difluoroselenoformaldehyde ... acetonitrile curve_x: 1.00 shortname: 5.1.03_1.00_difluoroselenoformaldehyde--acetonitrile geometry: NCIA_SH250x10:5.1.03_100 reference_value: -2.467 group: Se tags: "Se-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.03 difluoroselenoformaldehyde ... acetonitrile 1.05 curve: 5.1.03 curve_name: difluoroselenoformaldehyde ... acetonitrile curve_x: 1.05 shortname: 5.1.03_1.05_difluoroselenoformaldehyde--acetonitrile geometry: NCIA_SH250x10:5.1.03_105 reference_value: -2.325 group: Se tags: "Se-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.03 difluoroselenoformaldehyde ... acetonitrile 1.10 curve: 5.1.03 curve_name: difluoroselenoformaldehyde ... acetonitrile curve_x: 1.10 shortname: 5.1.03_1.10_difluoroselenoformaldehyde--acetonitrile geometry: NCIA_SH250x10:5.1.03_110 reference_value: -2.094 group: Se tags: "Se-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.03 difluoroselenoformaldehyde ... acetonitrile 1.25 curve: 5.1.03 curve_name: difluoroselenoformaldehyde ... acetonitrile curve_x: 1.25 shortname: 5.1.03_1.25_difluoroselenoformaldehyde--acetonitrile geometry: NCIA_SH250x10:5.1.03_125 reference_value: -1.366 group: Se tags: "Se-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.03 difluoroselenoformaldehyde ... acetonitrile 1.50 curve: 5.1.03 curve_name: difluoroselenoformaldehyde ... acetonitrile curve_x: 1.50 shortname: 5.1.03_1.50_difluoroselenoformaldehyde--acetonitrile geometry: NCIA_SH250x10:5.1.03_150 reference_value: -0.647 group: Se tags: "Se-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.03 difluoroselenoformaldehyde ... acetonitrile 2.00 curve: 5.1.03 curve_name: difluoroselenoformaldehyde ... acetonitrile curve_x: 2.00 shortname: 5.1.03_2.00_difluoroselenoformaldehyde--acetonitrile geometry: NCIA_SH250x10:5.1.03_200 reference_value: -0.199 group: Se tags: "Se-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.04 12selenazole3one ... acetonitrile 0.80 curve: 5.1.04 curve_name: 12selenazole3one ... acetonitrile curve_x: 0.80 shortname: 5.1.04_0.80_12selenazole3one--acetonitrile geometry: NCIA_SH250x10:5.1.04_080 reference_value: -0.430 group: Se tags: "Se-N,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.04 12selenazole3one ... acetonitrile 0.85 curve: 5.1.04 curve_name: 12selenazole3one ... acetonitrile curve_x: 0.85 shortname: 5.1.04_0.85_12selenazole3one--acetonitrile geometry: NCIA_SH250x10:5.1.04_085 reference_value: -3.695 group: Se tags: "Se-N,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.04 12selenazole3one ... acetonitrile 0.90 curve: 5.1.04 curve_name: 12selenazole3one ... acetonitrile curve_x: 0.90 shortname: 5.1.04_0.90_12selenazole3one--acetonitrile geometry: NCIA_SH250x10:5.1.04_090 reference_value: -5.408 group: Se tags: "Se-N,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.04 12selenazole3one ... acetonitrile 0.95 curve: 5.1.04 curve_name: 12selenazole3one ... acetonitrile curve_x: 0.95 shortname: 5.1.04_0.95_12selenazole3one--acetonitrile geometry: NCIA_SH250x10:5.1.04_095 reference_value: -6.131 group: Se tags: "Se-N,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.04 12selenazole3one ... acetonitrile 1.00 curve: 5.1.04 curve_name: 12selenazole3one ... acetonitrile curve_x: 1.00 shortname: 5.1.04_1.00_12selenazole3one--acetonitrile geometry: NCIA_SH250x10:5.1.04_100 reference_value: -6.253 group: Se tags: "Se-N,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.04 12selenazole3one ... acetonitrile 1.05 curve: 5.1.04 curve_name: 12selenazole3one ... acetonitrile curve_x: 1.05 shortname: 5.1.04_1.05_12selenazole3one--acetonitrile geometry: NCIA_SH250x10:5.1.04_105 reference_value: -6.030 group: Se tags: "Se-N,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.04 12selenazole3one ... acetonitrile 1.10 curve: 5.1.04 curve_name: 12selenazole3one ... acetonitrile curve_x: 1.10 shortname: 5.1.04_1.10_12selenazole3one--acetonitrile geometry: NCIA_SH250x10:5.1.04_110 reference_value: -5.628 group: Se tags: "Se-N,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.04 12selenazole3one ... acetonitrile 1.25 curve: 5.1.04 curve_name: 12selenazole3one ... acetonitrile curve_x: 1.25 shortname: 5.1.04_1.25_12selenazole3one--acetonitrile geometry: NCIA_SH250x10:5.1.04_125 reference_value: -4.190 group: Se tags: "Se-N,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.04 12selenazole3one ... acetonitrile 1.50 curve: 5.1.04 curve_name: 12selenazole3one ... acetonitrile curve_x: 1.50 shortname: 5.1.04_1.50_12selenazole3one--acetonitrile geometry: NCIA_SH250x10:5.1.04_150 reference_value: -2.445 group: Se tags: "Se-N,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.04 12selenazole3one ... acetonitrile 2.00 curve: 5.1.04 curve_name: 12selenazole3one ... acetonitrile curve_x: 2.00 shortname: 5.1.04_2.00_12selenazole3one--acetonitrile geometry: NCIA_SH250x10:5.1.04_200 reference_value: -1.037 group: Se tags: "Se-N,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.05 methylselenocyanate ... acetonitrile 0.80 curve: 5.1.05 curve_name: methylselenocyanate ... acetonitrile curve_x: 0.80 shortname: 5.1.05_0.80_methylselenocyanate--acetonitrile geometry: NCIA_SH250x10:5.1.05_080 reference_value: 0.045 group: Se tags: "Se-N,scaling=0.80,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.05 methylselenocyanate ... acetonitrile 0.85 curve: 5.1.05 curve_name: methylselenocyanate ... acetonitrile curve_x: 0.85 shortname: 5.1.05_0.85_methylselenocyanate--acetonitrile geometry: NCIA_SH250x10:5.1.05_085 reference_value: -2.922 group: Se tags: "Se-N,scaling=0.85,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.05 methylselenocyanate ... acetonitrile 0.90 curve: 5.1.05 curve_name: methylselenocyanate ... acetonitrile curve_x: 0.90 shortname: 5.1.05_0.90_methylselenocyanate--acetonitrile geometry: NCIA_SH250x10:5.1.05_090 reference_value: -4.456 group: Se tags: "Se-N,scaling=0.90,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.05 methylselenocyanate ... acetonitrile 0.95 curve: 5.1.05 curve_name: methylselenocyanate ... acetonitrile curve_x: 0.95 shortname: 5.1.05_0.95_methylselenocyanate--acetonitrile geometry: NCIA_SH250x10:5.1.05_095 reference_value: -5.103 group: Se tags: "Se-N,scaling=0.95,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.05 methylselenocyanate ... acetonitrile 1.00 curve: 5.1.05 curve_name: methylselenocyanate ... acetonitrile curve_x: 1.00 shortname: 5.1.05_1.00_methylselenocyanate--acetonitrile geometry: NCIA_SH250x10:5.1.05_100 reference_value: -5.219 group: Se tags: "Se-N,scaling=1.00,equilibrium,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.05 methylselenocyanate ... acetonitrile 1.05 curve: 5.1.05 curve_name: methylselenocyanate ... acetonitrile curve_x: 1.05 shortname: 5.1.05_1.05_methylselenocyanate--acetonitrile geometry: NCIA_SH250x10:5.1.05_105 reference_value: -5.038 group: Se tags: "Se-N,scaling=1.05,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.05 methylselenocyanate ... acetonitrile 1.10 curve: 5.1.05 curve_name: methylselenocyanate ... acetonitrile curve_x: 1.10 shortname: 5.1.05_1.10_methylselenocyanate--acetonitrile geometry: NCIA_SH250x10:5.1.05_110 reference_value: -4.705 group: Se tags: "Se-N,scaling=1.10,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.05 methylselenocyanate ... acetonitrile 1.25 curve: 5.1.05 curve_name: methylselenocyanate ... acetonitrile curve_x: 1.25 shortname: 5.1.05_1.25_methylselenocyanate--acetonitrile geometry: NCIA_SH250x10:5.1.05_125 reference_value: -3.513 group: Se tags: "Se-N,scaling=1.25,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.05 methylselenocyanate ... acetonitrile 1.50 curve: 5.1.05 curve_name: methylselenocyanate ... acetonitrile curve_x: 1.50 shortname: 5.1.05_1.50_methylselenocyanate--acetonitrile geometry: NCIA_SH250x10:5.1.05_150 reference_value: -2.072 group: Se tags: "Se-N,scaling=1.50,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.05 methylselenocyanate ... acetonitrile 2.00 curve: 5.1.05 curve_name: methylselenocyanate ... acetonitrile curve_x: 2.00 shortname: 5.1.05_2.00_methylselenocyanate--acetonitrile geometry: NCIA_SH250x10:5.1.05_200 reference_value: -0.899 group: Se tags: "Se-N,scaling=2.00,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.06 seleniumdifluoride ... acetonitrile 0.80 curve: 5.1.06 curve_name: seleniumdifluoride ... acetonitrile curve_x: 0.80 shortname: 5.1.06_0.80_seleniumdifluoride--acetonitrile geometry: NCIA_SH250x10:5.1.06_080 reference_value: -0.411 group: Se tags: "Se-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.06 seleniumdifluoride ... acetonitrile 0.85 curve: 5.1.06 curve_name: seleniumdifluoride ... acetonitrile curve_x: 0.85 shortname: 5.1.06_0.85_seleniumdifluoride--acetonitrile geometry: NCIA_SH250x10:5.1.06_085 reference_value: -4.689 group: Se tags: "Se-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.06 seleniumdifluoride ... acetonitrile 0.90 curve: 5.1.06 curve_name: seleniumdifluoride ... acetonitrile curve_x: 0.90 shortname: 5.1.06_0.90_seleniumdifluoride--acetonitrile geometry: NCIA_SH250x10:5.1.06_090 reference_value: -7.010 group: Se tags: "Se-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.06 seleniumdifluoride ... acetonitrile 0.95 curve: 5.1.06 curve_name: seleniumdifluoride ... acetonitrile curve_x: 0.95 shortname: 5.1.06_0.95_seleniumdifluoride--acetonitrile geometry: NCIA_SH250x10:5.1.06_095 reference_value: -8.046 group: Se tags: "Se-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.06 seleniumdifluoride ... acetonitrile 1.00 curve: 5.1.06 curve_name: seleniumdifluoride ... acetonitrile curve_x: 1.00 shortname: 5.1.06_1.00_seleniumdifluoride--acetonitrile geometry: NCIA_SH250x10:5.1.06_100 reference_value: -8.271 group: Se tags: "Se-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.06 seleniumdifluoride ... acetonitrile 1.05 curve: 5.1.06 curve_name: seleniumdifluoride ... acetonitrile curve_x: 1.05 shortname: 5.1.06_1.05_seleniumdifluoride--acetonitrile geometry: NCIA_SH250x10:5.1.06_105 reference_value: -8.012 group: Se tags: "Se-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.06 seleniumdifluoride ... acetonitrile 1.10 curve: 5.1.06 curve_name: seleniumdifluoride ... acetonitrile curve_x: 1.10 shortname: 5.1.06_1.10_seleniumdifluoride--acetonitrile geometry: NCIA_SH250x10:5.1.06_110 reference_value: -7.487 group: Se tags: "Se-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.06 seleniumdifluoride ... acetonitrile 1.25 curve: 5.1.06 curve_name: seleniumdifluoride ... acetonitrile curve_x: 1.25 shortname: 5.1.06_1.25_seleniumdifluoride--acetonitrile geometry: NCIA_SH250x10:5.1.06_125 reference_value: -5.492 group: Se tags: "Se-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.06 seleniumdifluoride ... acetonitrile 1.50 curve: 5.1.06 curve_name: seleniumdifluoride ... acetonitrile curve_x: 1.50 shortname: 5.1.06_1.50_seleniumdifluoride--acetonitrile geometry: NCIA_SH250x10:5.1.06_150 reference_value: -3.006 group: Se tags: "Se-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.06 seleniumdifluoride ... acetonitrile 2.00 curve: 5.1.06 curve_name: seleniumdifluoride ... acetonitrile curve_x: 2.00 shortname: 5.1.06_2.00_seleniumdifluoride--acetonitrile geometry: NCIA_SH250x10:5.1.06_200 reference_value: -1.109 group: Se tags: "Se-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.07 selenophene3one ... acetonitrile 0.80 curve: 5.1.07 curve_name: selenophene3one ... acetonitrile curve_x: 0.80 shortname: 5.1.07_0.80_selenophene3one--acetonitrile geometry: NCIA_SH250x10:5.1.07_080 reference_value: 1.029 group: Se tags: "Se-N,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.07 selenophene3one ... acetonitrile 0.85 curve: 5.1.07 curve_name: selenophene3one ... acetonitrile curve_x: 0.85 shortname: 5.1.07_0.85_selenophene3one--acetonitrile geometry: NCIA_SH250x10:5.1.07_085 reference_value: -1.536 group: Se tags: "Se-N,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.07 selenophene3one ... acetonitrile 0.90 curve: 5.1.07 curve_name: selenophene3one ... acetonitrile curve_x: 0.90 shortname: 5.1.07_0.90_selenophene3one--acetonitrile geometry: NCIA_SH250x10:5.1.07_090 reference_value: -2.823 group: Se tags: "Se-N,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.07 selenophene3one ... acetonitrile 0.95 curve: 5.1.07 curve_name: selenophene3one ... acetonitrile curve_x: 0.95 shortname: 5.1.07_0.95_selenophene3one--acetonitrile geometry: NCIA_SH250x10:5.1.07_095 reference_value: -3.343 group: Se tags: "Se-N,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.07 selenophene3one ... acetonitrile 1.00 curve: 5.1.07 curve_name: selenophene3one ... acetonitrile curve_x: 1.00 shortname: 5.1.07_1.00_selenophene3one--acetonitrile geometry: NCIA_SH250x10:5.1.07_100 reference_value: -3.425 group: Se tags: "Se-N,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.07 selenophene3one ... acetonitrile 1.05 curve: 5.1.07 curve_name: selenophene3one ... acetonitrile curve_x: 1.05 shortname: 5.1.07_1.05_selenophene3one--acetonitrile geometry: NCIA_SH250x10:5.1.07_105 reference_value: -3.273 group: Se tags: "Se-N,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.07 selenophene3one ... acetonitrile 1.10 curve: 5.1.07 curve_name: selenophene3one ... acetonitrile curve_x: 1.10 shortname: 5.1.07_1.10_selenophene3one--acetonitrile geometry: NCIA_SH250x10:5.1.07_110 reference_value: -3.010 group: Se tags: "Se-N,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.07 selenophene3one ... acetonitrile 1.25 curve: 5.1.07 curve_name: selenophene3one ... acetonitrile curve_x: 1.25 shortname: 5.1.07_1.25_selenophene3one--acetonitrile geometry: NCIA_SH250x10:5.1.07_125 reference_value: -2.122 group: Se tags: "Se-N,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.07 selenophene3one ... acetonitrile 1.50 curve: 5.1.07 curve_name: selenophene3one ... acetonitrile curve_x: 1.50 shortname: 5.1.07_1.50_selenophene3one--acetonitrile geometry: NCIA_SH250x10:5.1.07_150 reference_value: -1.128 group: Se tags: "Se-N,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.07 selenophene3one ... acetonitrile 2.00 curve: 5.1.07 curve_name: selenophene3one ... acetonitrile curve_x: 2.00 shortname: 5.1.07_2.00_selenophene3one--acetonitrile geometry: NCIA_SH250x10:5.1.07_200 reference_value: -0.394 group: Se tags: "Se-N,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.08 carbonylselenide ... pyrazine 0.80 curve: 5.1.08 curve_name: carbonylselenide ... pyrazine curve_x: 0.80 shortname: 5.1.08_0.80_carbonylselenide--pyrazine geometry: NCIA_SH250x10:5.1.08_080 reference_value: 2.381 group: Se tags: "Se-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.08 carbonylselenide ... pyrazine 0.85 curve: 5.1.08 curve_name: carbonylselenide ... pyrazine curve_x: 0.85 shortname: 5.1.08_0.85_carbonylselenide--pyrazine geometry: NCIA_SH250x10:5.1.08_085 reference_value: -1.079 group: Se tags: "Se-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.08 carbonylselenide ... pyrazine 0.90 curve: 5.1.08 curve_name: carbonylselenide ... pyrazine curve_x: 0.90 shortname: 5.1.08_0.90_carbonylselenide--pyrazine geometry: NCIA_SH250x10:5.1.08_090 reference_value: -2.874 group: Se tags: "Se-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.08 carbonylselenide ... pyrazine 0.95 curve: 5.1.08 curve_name: carbonylselenide ... pyrazine curve_x: 0.95 shortname: 5.1.08_0.95_carbonylselenide--pyrazine geometry: NCIA_SH250x10:5.1.08_095 reference_value: -3.643 group: Se tags: "Se-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.08 carbonylselenide ... pyrazine 1.00 curve: 5.1.08 curve_name: carbonylselenide ... pyrazine curve_x: 1.00 shortname: 5.1.08_1.00_carbonylselenide--pyrazine geometry: NCIA_SH250x10:5.1.08_100 reference_value: -3.813 group: Se tags: "Se-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.08 carbonylselenide ... pyrazine 1.05 curve: 5.1.08 curve_name: carbonylselenide ... pyrazine curve_x: 1.05 shortname: 5.1.08_1.05_carbonylselenide--pyrazine geometry: NCIA_SH250x10:5.1.08_105 reference_value: -3.654 group: Se tags: "Se-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.08 carbonylselenide ... pyrazine 1.10 curve: 5.1.08 curve_name: carbonylselenide ... pyrazine curve_x: 1.10 shortname: 5.1.08_1.10_carbonylselenide--pyrazine geometry: NCIA_SH250x10:5.1.08_110 reference_value: -3.336 group: Se tags: "Se-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.08 carbonylselenide ... pyrazine 1.25 curve: 5.1.08 curve_name: carbonylselenide ... pyrazine curve_x: 1.25 shortname: 5.1.08_1.25_carbonylselenide--pyrazine geometry: NCIA_SH250x10:5.1.08_125 reference_value: -2.217 group: Se tags: "Se-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.08 carbonylselenide ... pyrazine 1.50 curve: 5.1.08 curve_name: carbonylselenide ... pyrazine curve_x: 1.50 shortname: 5.1.08_1.50_carbonylselenide--pyrazine geometry: NCIA_SH250x10:5.1.08_150 reference_value: -1.012 group: Se tags: "Se-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.08 carbonylselenide ... pyrazine 2.00 curve: 5.1.08 curve_name: carbonylselenide ... pyrazine curve_x: 2.00 shortname: 5.1.08_2.00_carbonylselenide--pyrazine geometry: NCIA_SH250x10:5.1.08_200 reference_value: -0.265 group: Se tags: "Se-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.09 difluorodiselane ... pyrazine 0.80 curve: 5.1.09 curve_name: difluorodiselane ... pyrazine curve_x: 0.80 shortname: 5.1.09_0.80_difluorodiselane--pyrazine geometry: NCIA_SH250x10:5.1.09_080 reference_value: 3.570 group: Se tags: "Se-N,scaling=0.80,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.09 difluorodiselane ... pyrazine 0.85 curve: 5.1.09 curve_name: difluorodiselane ... pyrazine curve_x: 0.85 shortname: 5.1.09_0.85_difluorodiselane--pyrazine geometry: NCIA_SH250x10:5.1.09_085 reference_value: -1.756 group: Se tags: "Se-N,scaling=0.85,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.09 difluorodiselane ... pyrazine 0.90 curve: 5.1.09 curve_name: difluorodiselane ... pyrazine curve_x: 0.90 shortname: 5.1.09_0.90_difluorodiselane--pyrazine geometry: NCIA_SH250x10:5.1.09_090 reference_value: -4.433 group: Se tags: "Se-N,scaling=0.90,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.09 difluorodiselane ... pyrazine 0.95 curve: 5.1.09 curve_name: difluorodiselane ... pyrazine curve_x: 0.95 shortname: 5.1.09_0.95_difluorodiselane--pyrazine geometry: NCIA_SH250x10:5.1.09_095 reference_value: -5.536 group: Se tags: "Se-N,scaling=0.95,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.09 difluorodiselane ... pyrazine 1.00 curve: 5.1.09 curve_name: difluorodiselane ... pyrazine curve_x: 1.00 shortname: 5.1.09_1.00_difluorodiselane--pyrazine geometry: NCIA_SH250x10:5.1.09_100 reference_value: -5.741 group: Se tags: "Se-N,scaling=1.00,equilibrium,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.09 difluorodiselane ... pyrazine 1.05 curve: 5.1.09 curve_name: difluorodiselane ... pyrazine curve_x: 1.05 shortname: 5.1.09_1.05_difluorodiselane--pyrazine geometry: NCIA_SH250x10:5.1.09_105 reference_value: -5.467 group: Se tags: "Se-N,scaling=1.05,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.09 difluorodiselane ... pyrazine 1.10 curve: 5.1.09 curve_name: difluorodiselane ... pyrazine curve_x: 1.10 shortname: 5.1.09_1.10_difluorodiselane--pyrazine geometry: NCIA_SH250x10:5.1.09_110 reference_value: -4.968 group: Se tags: "Se-N,scaling=1.10,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.09 difluorodiselane ... pyrazine 1.25 curve: 5.1.09 curve_name: difluorodiselane ... pyrazine curve_x: 1.25 shortname: 5.1.09_1.25_difluorodiselane--pyrazine geometry: NCIA_SH250x10:5.1.09_125 reference_value: -3.277 group: Se tags: "Se-N,scaling=1.25,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.09 difluorodiselane ... pyrazine 1.50 curve: 5.1.09 curve_name: difluorodiselane ... pyrazine curve_x: 1.50 shortname: 5.1.09_1.50_difluorodiselane--pyrazine geometry: NCIA_SH250x10:5.1.09_150 reference_value: -1.480 group: Se tags: "Se-N,scaling=1.50,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.09 difluorodiselane ... pyrazine 2.00 curve: 5.1.09 curve_name: difluorodiselane ... pyrazine curve_x: 2.00 shortname: 5.1.09_2.00_difluorodiselane--pyrazine geometry: NCIA_SH250x10:5.1.09_200 reference_value: -0.375 group: Se tags: "Se-N,scaling=2.00,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.10 difluoroselenoformaldehyde ... pyrazine 0.80 curve: 5.1.10 curve_name: difluoroselenoformaldehyde ... pyrazine curve_x: 0.80 shortname: 5.1.10_0.80_difluoroselenoformaldehyde--pyrazine geometry: NCIA_SH250x10:5.1.10_080 reference_value: 2.465 group: Se tags: "Se-N,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.10 difluoroselenoformaldehyde ... pyrazine 0.85 curve: 5.1.10 curve_name: difluoroselenoformaldehyde ... pyrazine curve_x: 0.85 shortname: 5.1.10_0.85_difluoroselenoformaldehyde--pyrazine geometry: NCIA_SH250x10:5.1.10_085 reference_value: -0.857 group: Se tags: "Se-N,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.10 difluoroselenoformaldehyde ... pyrazine 0.90 curve: 5.1.10 curve_name: difluoroselenoformaldehyde ... pyrazine curve_x: 0.90 shortname: 5.1.10_0.90_difluoroselenoformaldehyde--pyrazine geometry: NCIA_SH250x10:5.1.10_090 reference_value: -2.541 group: Se tags: "Se-N,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.10 difluoroselenoformaldehyde ... pyrazine 0.95 curve: 5.1.10 curve_name: difluoroselenoformaldehyde ... pyrazine curve_x: 0.95 shortname: 5.1.10_0.95_difluoroselenoformaldehyde--pyrazine geometry: NCIA_SH250x10:5.1.10_095 reference_value: -3.239 group: Se tags: "Se-N,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.10 difluoroselenoformaldehyde ... pyrazine 1.00 curve: 5.1.10 curve_name: difluoroselenoformaldehyde ... pyrazine curve_x: 1.00 shortname: 5.1.10_1.00_difluoroselenoformaldehyde--pyrazine geometry: NCIA_SH250x10:5.1.10_100 reference_value: -3.373 group: Se tags: "Se-N,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.10 difluoroselenoformaldehyde ... pyrazine 1.05 curve: 5.1.10 curve_name: difluoroselenoformaldehyde ... pyrazine curve_x: 1.05 shortname: 5.1.10_1.05_difluoroselenoformaldehyde--pyrazine geometry: NCIA_SH250x10:5.1.10_105 reference_value: -3.207 group: Se tags: "Se-N,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.10 difluoroselenoformaldehyde ... pyrazine 1.10 curve: 5.1.10 curve_name: difluoroselenoformaldehyde ... pyrazine curve_x: 1.10 shortname: 5.1.10_1.10_difluoroselenoformaldehyde--pyrazine geometry: NCIA_SH250x10:5.1.10_110 reference_value: -2.901 group: Se tags: "Se-N,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.10 difluoroselenoformaldehyde ... pyrazine 1.25 curve: 5.1.10 curve_name: difluoroselenoformaldehyde ... pyrazine curve_x: 1.25 shortname: 5.1.10_1.25_difluoroselenoformaldehyde--pyrazine geometry: NCIA_SH250x10:5.1.10_125 reference_value: -1.875 group: Se tags: "Se-N,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.10 difluoroselenoformaldehyde ... pyrazine 1.50 curve: 5.1.10 curve_name: difluoroselenoformaldehyde ... pyrazine curve_x: 1.50 shortname: 5.1.10_1.50_difluoroselenoformaldehyde--pyrazine geometry: NCIA_SH250x10:5.1.10_150 reference_value: -0.819 group: Se tags: "Se-N,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.10 difluoroselenoformaldehyde ... pyrazine 2.00 curve: 5.1.10 curve_name: difluoroselenoformaldehyde ... pyrazine curve_x: 2.00 shortname: 5.1.10_2.00_difluoroselenoformaldehyde--pyrazine geometry: NCIA_SH250x10:5.1.10_200 reference_value: -0.197 group: Se tags: "Se-N,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.11 12selenazole3one ... pyrazine 0.80 curve: 5.1.11 curve_name: 12selenazole3one ... pyrazine curve_x: 0.80 shortname: 5.1.11_0.80_12selenazole3one--pyrazine geometry: NCIA_SH250x10:5.1.11_080 reference_value: -0.314 group: Se tags: "Se-N,scaling=0.80,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.11 12selenazole3one ... pyrazine 0.85 curve: 5.1.11 curve_name: 12selenazole3one ... pyrazine curve_x: 0.85 shortname: 5.1.11_0.85_12selenazole3one--pyrazine geometry: NCIA_SH250x10:5.1.11_085 reference_value: -4.620 group: Se tags: "Se-N,scaling=0.85,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.11 12selenazole3one ... pyrazine 0.90 curve: 5.1.11 curve_name: 12selenazole3one ... pyrazine curve_x: 0.90 shortname: 5.1.11_0.90_12selenazole3one--pyrazine geometry: NCIA_SH250x10:5.1.11_090 reference_value: -6.872 group: Se tags: "Se-N,scaling=0.90,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.11 12selenazole3one ... pyrazine 0.95 curve: 5.1.11 curve_name: 12selenazole3one ... pyrazine curve_x: 0.95 shortname: 5.1.11_0.95_12selenazole3one--pyrazine geometry: NCIA_SH250x10:5.1.11_095 reference_value: -7.826 group: Se tags: "Se-N,scaling=0.95,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.11 12selenazole3one ... pyrazine 1.00 curve: 5.1.11 curve_name: 12selenazole3one ... pyrazine curve_x: 1.00 shortname: 5.1.11_1.00_12selenazole3one--pyrazine geometry: NCIA_SH250x10:5.1.11_100 reference_value: -7.984 group: Se tags: "Se-N,scaling=1.00,equilibrium,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.11 12selenazole3one ... pyrazine 1.05 curve: 5.1.11 curve_name: 12selenazole3one ... pyrazine curve_x: 1.05 shortname: 5.1.11_1.05_12selenazole3one--pyrazine geometry: NCIA_SH250x10:5.1.11_105 reference_value: -7.680 group: Se tags: "Se-N,scaling=1.05,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.11 12selenazole3one ... pyrazine 1.10 curve: 5.1.11 curve_name: 12selenazole3one ... pyrazine curve_x: 1.10 shortname: 5.1.11_1.10_12selenazole3one--pyrazine geometry: NCIA_SH250x10:5.1.11_110 reference_value: -7.130 group: Se tags: "Se-N,scaling=1.10,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.11 12selenazole3one ... pyrazine 1.25 curve: 5.1.11 curve_name: 12selenazole3one ... pyrazine curve_x: 1.25 shortname: 5.1.11_1.25_12selenazole3one--pyrazine geometry: NCIA_SH250x10:5.1.11_125 reference_value: -5.123 group: Se tags: "Se-N,scaling=1.25,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.11 12selenazole3one ... pyrazine 1.50 curve: 5.1.11 curve_name: 12selenazole3one ... pyrazine curve_x: 1.50 shortname: 5.1.11_1.50_12selenazole3one--pyrazine geometry: NCIA_SH250x10:5.1.11_150 reference_value: -2.662 group: Se tags: "Se-N,scaling=1.50,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.11 12selenazole3one ... pyrazine 2.00 curve: 5.1.11 curve_name: 12selenazole3one ... pyrazine curve_x: 2.00 shortname: 5.1.11_2.00_12selenazole3one--pyrazine geometry: NCIA_SH250x10:5.1.11_200 reference_value: -0.834 group: Se tags: "Se-N,scaling=2.00,cluster020" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.12 methylselenocyanate ... pyrazine 0.80 curve: 5.1.12 curve_name: methylselenocyanate ... pyrazine curve_x: 0.80 shortname: 5.1.12_0.80_methylselenocyanate--pyrazine geometry: NCIA_SH250x10:5.1.12_080 reference_value: 0.854 group: Se tags: "Se-N,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.12 methylselenocyanate ... pyrazine 0.85 curve: 5.1.12 curve_name: methylselenocyanate ... pyrazine curve_x: 0.85 shortname: 5.1.12_0.85_methylselenocyanate--pyrazine geometry: NCIA_SH250x10:5.1.12_085 reference_value: -2.766 group: Se tags: "Se-N,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.12 methylselenocyanate ... pyrazine 0.90 curve: 5.1.12 curve_name: methylselenocyanate ... pyrazine curve_x: 0.90 shortname: 5.1.12_0.90_methylselenocyanate--pyrazine geometry: NCIA_SH250x10:5.1.12_090 reference_value: -4.681 group: Se tags: "Se-N,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.12 methylselenocyanate ... pyrazine 0.95 curve: 5.1.12 curve_name: methylselenocyanate ... pyrazine curve_x: 0.95 shortname: 5.1.12_0.95_methylselenocyanate--pyrazine geometry: NCIA_SH250x10:5.1.12_095 reference_value: -5.522 group: Se tags: "Se-N,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.12 methylselenocyanate ... pyrazine 1.00 curve: 5.1.12 curve_name: methylselenocyanate ... pyrazine curve_x: 1.00 shortname: 5.1.12_1.00_methylselenocyanate--pyrazine geometry: NCIA_SH250x10:5.1.12_100 reference_value: -5.707 group: Se tags: "Se-N,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.12 methylselenocyanate ... pyrazine 1.05 curve: 5.1.12 curve_name: methylselenocyanate ... pyrazine curve_x: 1.05 shortname: 5.1.12_1.05_methylselenocyanate--pyrazine geometry: NCIA_SH250x10:5.1.12_105 reference_value: -5.516 group: Se tags: "Se-N,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.12 methylselenocyanate ... pyrazine 1.10 curve: 5.1.12 curve_name: methylselenocyanate ... pyrazine curve_x: 1.10 shortname: 5.1.12_1.10_methylselenocyanate--pyrazine geometry: NCIA_SH250x10:5.1.12_110 reference_value: -5.127 group: Se tags: "Se-N,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.12 methylselenocyanate ... pyrazine 1.25 curve: 5.1.12 curve_name: methylselenocyanate ... pyrazine curve_x: 1.25 shortname: 5.1.12_1.25_methylselenocyanate--pyrazine geometry: NCIA_SH250x10:5.1.12_125 reference_value: -3.671 group: Se tags: "Se-N,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.12 methylselenocyanate ... pyrazine 1.50 curve: 5.1.12 curve_name: methylselenocyanate ... pyrazine curve_x: 1.50 shortname: 5.1.12_1.50_methylselenocyanate--pyrazine geometry: NCIA_SH250x10:5.1.12_150 reference_value: -1.900 group: Se tags: "Se-N,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.12 methylselenocyanate ... pyrazine 2.00 curve: 5.1.12 curve_name: methylselenocyanate ... pyrazine curve_x: 2.00 shortname: 5.1.12_2.00_methylselenocyanate--pyrazine geometry: NCIA_SH250x10:5.1.12_200 reference_value: -0.604 group: Se tags: "Se-N,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.13 seleniumdifluoride ... pyrazine 0.80 curve: 5.1.13 curve_name: seleniumdifluoride ... pyrazine curve_x: 0.80 shortname: 5.1.13_0.80_seleniumdifluoride--pyrazine geometry: NCIA_SH250x10:5.1.13_080 reference_value: -1.232 group: Se tags: "Se-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.13 seleniumdifluoride ... pyrazine 0.85 curve: 5.1.13 curve_name: seleniumdifluoride ... pyrazine curve_x: 0.85 shortname: 5.1.13_0.85_seleniumdifluoride--pyrazine geometry: NCIA_SH250x10:5.1.13_085 reference_value: -8.886 group: Se tags: "Se-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.13 seleniumdifluoride ... pyrazine 0.90 curve: 5.1.13 curve_name: seleniumdifluoride ... pyrazine curve_x: 0.90 shortname: 5.1.13_0.90_seleniumdifluoride--pyrazine geometry: NCIA_SH250x10:5.1.13_090 reference_value: -12.785 group: Se tags: "Se-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.13 seleniumdifluoride ... pyrazine 0.95 curve: 5.1.13 curve_name: seleniumdifluoride ... pyrazine curve_x: 0.95 shortname: 5.1.13_0.95_seleniumdifluoride--pyrazine geometry: NCIA_SH250x10:5.1.13_095 reference_value: -14.368 group: Se tags: "Se-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.13 seleniumdifluoride ... pyrazine 1.00 curve: 5.1.13 curve_name: seleniumdifluoride ... pyrazine curve_x: 1.00 shortname: 5.1.13_1.00_seleniumdifluoride--pyrazine geometry: NCIA_SH250x10:5.1.13_100 reference_value: -14.547 group: Se tags: "Se-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.13 seleniumdifluoride ... pyrazine 1.05 curve: 5.1.13 curve_name: seleniumdifluoride ... pyrazine curve_x: 1.05 shortname: 5.1.13_1.05_seleniumdifluoride--pyrazine geometry: NCIA_SH250x10:5.1.13_105 reference_value: -13.915 group: Se tags: "Se-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.13 seleniumdifluoride ... pyrazine 1.10 curve: 5.1.13 curve_name: seleniumdifluoride ... pyrazine curve_x: 1.10 shortname: 5.1.13_1.10_seleniumdifluoride--pyrazine geometry: NCIA_SH250x10:5.1.13_110 reference_value: -12.854 group: Se tags: "Se-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.13 seleniumdifluoride ... pyrazine 1.25 curve: 5.1.13 curve_name: seleniumdifluoride ... pyrazine curve_x: 1.25 shortname: 5.1.13_1.25_seleniumdifluoride--pyrazine geometry: NCIA_SH250x10:5.1.13_125 reference_value: -9.085 group: Se tags: "Se-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.13 seleniumdifluoride ... pyrazine 1.50 curve: 5.1.13 curve_name: seleniumdifluoride ... pyrazine curve_x: 1.50 shortname: 5.1.13_1.50_seleniumdifluoride--pyrazine geometry: NCIA_SH250x10:5.1.13_150 reference_value: -4.499 group: Se tags: "Se-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.13 seleniumdifluoride ... pyrazine 2.00 curve: 5.1.13 curve_name: seleniumdifluoride ... pyrazine curve_x: 2.00 shortname: 5.1.13_2.00_seleniumdifluoride--pyrazine geometry: NCIA_SH250x10:5.1.13_200 reference_value: -1.211 group: Se tags: "Se-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.14 12selenazole ... pyrazine 0.80 curve: 5.1.14 curve_name: 12selenazole ... pyrazine curve_x: 0.80 shortname: 5.1.14_0.80_12selenazole--pyrazine geometry: NCIA_SH250x10:5.1.14_080 reference_value: 1.344 group: Se tags: "Se-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.14 12selenazole ... pyrazine 0.85 curve: 5.1.14 curve_name: 12selenazole ... pyrazine curve_x: 0.85 shortname: 5.1.14_0.85_12selenazole--pyrazine geometry: NCIA_SH250x10:5.1.14_085 reference_value: -1.956 group: Se tags: "Se-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.14 12selenazole ... pyrazine 0.90 curve: 5.1.14 curve_name: 12selenazole ... pyrazine curve_x: 0.90 shortname: 5.1.14_0.90_12selenazole--pyrazine geometry: NCIA_SH250x10:5.1.14_090 reference_value: -3.708 group: Se tags: "Se-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.14 12selenazole ... pyrazine 0.95 curve: 5.1.14 curve_name: 12selenazole ... pyrazine curve_x: 0.95 shortname: 5.1.14_0.95_12selenazole--pyrazine geometry: NCIA_SH250x10:5.1.14_095 reference_value: -4.485 group: Se tags: "Se-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.14 12selenazole ... pyrazine 1.00 curve: 5.1.14 curve_name: 12selenazole ... pyrazine curve_x: 1.00 shortname: 5.1.14_1.00_12selenazole--pyrazine geometry: NCIA_SH250x10:5.1.14_100 reference_value: -4.671 group: Se tags: "Se-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.14 12selenazole ... pyrazine 1.05 curve: 5.1.14 curve_name: 12selenazole ... pyrazine curve_x: 1.05 shortname: 5.1.14_1.05_12selenazole--pyrazine geometry: NCIA_SH250x10:5.1.14_105 reference_value: -4.518 group: Se tags: "Se-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.14 12selenazole ... pyrazine 1.10 curve: 5.1.14 curve_name: 12selenazole ... pyrazine curve_x: 1.10 shortname: 5.1.14_1.10_12selenazole--pyrazine geometry: NCIA_SH250x10:5.1.14_110 reference_value: -4.190 group: Se tags: "Se-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.14 12selenazole ... pyrazine 1.25 curve: 5.1.14 curve_name: 12selenazole ... pyrazine curve_x: 1.25 shortname: 5.1.14_1.25_12selenazole--pyrazine geometry: NCIA_SH250x10:5.1.14_125 reference_value: -2.954 group: Se tags: "Se-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.14 12selenazole ... pyrazine 1.50 curve: 5.1.14 curve_name: 12selenazole ... pyrazine curve_x: 1.50 shortname: 5.1.14_1.50_12selenazole--pyrazine geometry: NCIA_SH250x10:5.1.14_150 reference_value: -1.478 group: Se tags: "Se-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.14 12selenazole ... pyrazine 2.00 curve: 5.1.14 curve_name: 12selenazole ... pyrazine curve_x: 2.00 shortname: 5.1.14_2.00_12selenazole--pyrazine geometry: NCIA_SH250x10:5.1.14_200 reference_value: -0.436 group: Se tags: "Se-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.15 selenophene3one ... pyrazine 0.80 curve: 5.1.15 curve_name: selenophene3one ... pyrazine curve_x: 0.80 shortname: 5.1.15_0.80_selenophene3one--pyrazine geometry: NCIA_SH250x10:5.1.15_080 reference_value: 1.830 group: Se tags: "Se-N,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.15 selenophene3one ... pyrazine 0.85 curve: 5.1.15 curve_name: selenophene3one ... pyrazine curve_x: 0.85 shortname: 5.1.15_0.85_selenophene3one--pyrazine geometry: NCIA_SH250x10:5.1.15_085 reference_value: -1.456 group: Se tags: "Se-N,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.15 selenophene3one ... pyrazine 0.90 curve: 5.1.15 curve_name: selenophene3one ... pyrazine curve_x: 0.90 shortname: 5.1.15_0.90_selenophene3one--pyrazine geometry: NCIA_SH250x10:5.1.15_090 reference_value: -3.151 group: Se tags: "Se-N,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.15 selenophene3one ... pyrazine 0.95 curve: 5.1.15 curve_name: selenophene3one ... pyrazine curve_x: 0.95 shortname: 5.1.15_0.95_selenophene3one--pyrazine geometry: NCIA_SH250x10:5.1.15_095 reference_value: -3.870 group: Se tags: "Se-N,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.15 selenophene3one ... pyrazine 1.00 curve: 5.1.15 curve_name: selenophene3one ... pyrazine curve_x: 1.00 shortname: 5.1.15_1.00_selenophene3one--pyrazine geometry: NCIA_SH250x10:5.1.15_100 reference_value: -4.017 group: Se tags: "Se-N,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.15 selenophene3one ... pyrazine 1.05 curve: 5.1.15 curve_name: selenophene3one ... pyrazine curve_x: 1.05 shortname: 5.1.15_1.05_selenophene3one--pyrazine geometry: NCIA_SH250x10:5.1.15_105 reference_value: -3.851 group: Se tags: "Se-N,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.15 selenophene3one ... pyrazine 1.10 curve: 5.1.15 curve_name: selenophene3one ... pyrazine curve_x: 1.10 shortname: 5.1.15_1.10_selenophene3one--pyrazine geometry: NCIA_SH250x10:5.1.15_110 reference_value: -3.530 group: Se tags: "Se-N,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.15 selenophene3one ... pyrazine 1.25 curve: 5.1.15 curve_name: selenophene3one ... pyrazine curve_x: 1.25 shortname: 5.1.15_1.25_selenophene3one--pyrazine geometry: NCIA_SH250x10:5.1.15_125 reference_value: -2.399 group: Se tags: "Se-N,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.15 selenophene3one ... pyrazine 1.50 curve: 5.1.15 curve_name: selenophene3one ... pyrazine curve_x: 1.50 shortname: 5.1.15_1.50_selenophene3one--pyrazine geometry: NCIA_SH250x10:5.1.15_150 reference_value: -1.143 group: Se tags: "Se-N,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.15 selenophene3one ... pyrazine 2.00 curve: 5.1.15 curve_name: selenophene3one ... pyrazine curve_x: 2.00 shortname: 5.1.15_2.00_selenophene3one--pyrazine geometry: NCIA_SH250x10:5.1.15_200 reference_value: -0.316 group: Se tags: "Se-N,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.16 difluorodiselane ... trimethylamine 0.80 curve: 5.1.16 curve_name: difluorodiselane ... trimethylamine curve_x: 0.80 shortname: 5.1.16_0.80_difluorodiselane--trimethylamine geometry: NCIA_SH250x10:5.1.16_080 reference_value: -0.028 group: Se tags: "Se-N,scaling=0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.16 difluorodiselane ... trimethylamine 0.85 curve: 5.1.16 curve_name: difluorodiselane ... trimethylamine curve_x: 0.85 shortname: 5.1.16_0.85_difluorodiselane--trimethylamine geometry: NCIA_SH250x10:5.1.16_085 reference_value: -4.963 group: Se tags: "Se-N,scaling=0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.16 difluorodiselane ... trimethylamine 0.90 curve: 5.1.16 curve_name: difluorodiselane ... trimethylamine curve_x: 0.90 shortname: 5.1.16_0.90_difluorodiselane--trimethylamine geometry: NCIA_SH250x10:5.1.16_090 reference_value: -7.425 group: Se tags: "Se-N,scaling=0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.16 difluorodiselane ... trimethylamine 0.95 curve: 5.1.16 curve_name: difluorodiselane ... trimethylamine curve_x: 0.95 shortname: 5.1.16_0.95_difluorodiselane--trimethylamine geometry: NCIA_SH250x10:5.1.16_095 reference_value: -8.365 group: Se tags: "Se-N,scaling=0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.16 difluorodiselane ... trimethylamine 1.00 curve: 5.1.16 curve_name: difluorodiselane ... trimethylamine curve_x: 1.00 shortname: 5.1.16_1.00_difluorodiselane--trimethylamine geometry: NCIA_SH250x10:5.1.16_100 reference_value: -8.405 group: Se tags: "Se-N,scaling=1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.16 difluorodiselane ... trimethylamine 1.05 curve: 5.1.16 curve_name: difluorodiselane ... trimethylamine curve_x: 1.05 shortname: 5.1.16_1.05_difluorodiselane--trimethylamine geometry: NCIA_SH250x10:5.1.16_105 reference_value: -7.945 group: Se tags: "Se-N,scaling=1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.16 difluorodiselane ... trimethylamine 1.10 curve: 5.1.16 curve_name: difluorodiselane ... trimethylamine curve_x: 1.10 shortname: 5.1.16_1.10_difluorodiselane--trimethylamine geometry: NCIA_SH250x10:5.1.16_110 reference_value: -7.238 group: Se tags: "Se-N,scaling=1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.16 difluorodiselane ... trimethylamine 1.25 curve: 5.1.16 curve_name: difluorodiselane ... trimethylamine curve_x: 1.25 shortname: 5.1.16_1.25_difluorodiselane--trimethylamine geometry: NCIA_SH250x10:5.1.16_125 reference_value: -4.885 group: Se tags: "Se-N,scaling=1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.16 difluorodiselane ... trimethylamine 1.50 curve: 5.1.16 curve_name: difluorodiselane ... trimethylamine curve_x: 1.50 shortname: 5.1.16_1.50_difluorodiselane--trimethylamine geometry: NCIA_SH250x10:5.1.16_150 reference_value: -2.246 group: Se tags: "Se-N,scaling=1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.16 difluorodiselane ... trimethylamine 2.00 curve: 5.1.16 curve_name: difluorodiselane ... trimethylamine curve_x: 2.00 shortname: 5.1.16_2.00_difluorodiselane--trimethylamine geometry: NCIA_SH250x10:5.1.16_200 reference_value: -0.533 group: Se tags: "Se-N,scaling=2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.17 difluoroselenoformaldehyde ... trimethylamine 0.80 curve: 5.1.17 curve_name: difluoroselenoformaldehyde ... trimethylamine curve_x: 0.80 shortname: 5.1.17_0.80_difluoroselenoformaldehyde--trimethylamine geometry: NCIA_SH250x10:5.1.17_080 reference_value: 2.206 group: Se tags: "Se-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.17 difluoroselenoformaldehyde ... trimethylamine 0.85 curve: 5.1.17 curve_name: difluoroselenoformaldehyde ... trimethylamine curve_x: 0.85 shortname: 5.1.17_0.85_difluoroselenoformaldehyde--trimethylamine geometry: NCIA_SH250x10:5.1.17_085 reference_value: -1.560 group: Se tags: "Se-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.17 difluoroselenoformaldehyde ... trimethylamine 0.90 curve: 5.1.17 curve_name: difluoroselenoformaldehyde ... trimethylamine curve_x: 0.90 shortname: 5.1.17_0.90_difluoroselenoformaldehyde--trimethylamine geometry: NCIA_SH250x10:5.1.17_090 reference_value: -3.490 group: Se tags: "Se-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.17 difluoroselenoformaldehyde ... trimethylamine 0.95 curve: 5.1.17 curve_name: difluoroselenoformaldehyde ... trimethylamine curve_x: 0.95 shortname: 5.1.17_0.95_difluoroselenoformaldehyde--trimethylamine geometry: NCIA_SH250x10:5.1.17_095 reference_value: -4.300 group: Se tags: "Se-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.17 difluoroselenoformaldehyde ... trimethylamine 1.00 curve: 5.1.17 curve_name: difluoroselenoformaldehyde ... trimethylamine curve_x: 1.00 shortname: 5.1.17_1.00_difluoroselenoformaldehyde--trimethylamine geometry: NCIA_SH250x10:5.1.17_100 reference_value: -4.455 group: Se tags: "Se-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.17 difluoroselenoformaldehyde ... trimethylamine 1.05 curve: 5.1.17 curve_name: difluoroselenoformaldehyde ... trimethylamine curve_x: 1.05 shortname: 5.1.17_1.05_difluoroselenoformaldehyde--trimethylamine geometry: NCIA_SH250x10:5.1.17_105 reference_value: -4.251 group: Se tags: "Se-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.17 difluoroselenoformaldehyde ... trimethylamine 1.10 curve: 5.1.17 curve_name: difluoroselenoformaldehyde ... trimethylamine curve_x: 1.10 shortname: 5.1.17_1.10_difluoroselenoformaldehyde--trimethylamine geometry: NCIA_SH250x10:5.1.17_110 reference_value: -3.871 group: Se tags: "Se-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.17 difluoroselenoformaldehyde ... trimethylamine 1.25 curve: 5.1.17 curve_name: difluoroselenoformaldehyde ... trimethylamine curve_x: 1.25 shortname: 5.1.17_1.25_difluoroselenoformaldehyde--trimethylamine geometry: NCIA_SH250x10:5.1.17_125 reference_value: -2.557 group: Se tags: "Se-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.17 difluoroselenoformaldehyde ... trimethylamine 1.50 curve: 5.1.17 curve_name: difluoroselenoformaldehyde ... trimethylamine curve_x: 1.50 shortname: 5.1.17_1.50_difluoroselenoformaldehyde--trimethylamine geometry: NCIA_SH250x10:5.1.17_150 reference_value: -1.131 group: Se tags: "Se-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.17 difluoroselenoformaldehyde ... trimethylamine 2.00 curve: 5.1.17 curve_name: difluoroselenoformaldehyde ... trimethylamine curve_x: 2.00 shortname: 5.1.17_2.00_difluoroselenoformaldehyde--trimethylamine geometry: NCIA_SH250x10:5.1.17_200 reference_value: -0.262 group: Se tags: "Se-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.18 12selenazole3one ... trimethylamine 0.80 curve: 5.1.18 curve_name: 12selenazole3one ... trimethylamine curve_x: 0.80 shortname: 5.1.18_0.80_12selenazole3one--trimethylamine geometry: NCIA_SH250x10:5.1.18_080 reference_value: -1.145 group: Se tags: "Se-N,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.18 12selenazole3one ... trimethylamine 0.85 curve: 5.1.18 curve_name: 12selenazole3one ... trimethylamine curve_x: 0.85 shortname: 5.1.18_0.85_12selenazole3one--trimethylamine geometry: NCIA_SH250x10:5.1.18_085 reference_value: -6.986 group: Se tags: "Se-N,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.18 12selenazole3one ... trimethylamine 0.90 curve: 5.1.18 curve_name: 12selenazole3one ... trimethylamine curve_x: 0.90 shortname: 5.1.18_0.90_12selenazole3one--trimethylamine geometry: NCIA_SH250x10:5.1.18_090 reference_value: -9.898 group: Se tags: "Se-N,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.18 12selenazole3one ... trimethylamine 0.95 curve: 5.1.18 curve_name: 12selenazole3one ... trimethylamine curve_x: 0.95 shortname: 5.1.18_0.95_12selenazole3one--trimethylamine geometry: NCIA_SH250x10:5.1.18_095 reference_value: -11.002 group: Se tags: "Se-N,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.18 12selenazole3one ... trimethylamine 1.00 curve: 5.1.18 curve_name: 12selenazole3one ... trimethylamine curve_x: 1.00 shortname: 5.1.18_1.00_12selenazole3one--trimethylamine geometry: NCIA_SH250x10:5.1.18_100 reference_value: -11.031 group: Se tags: "Se-N,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.18 12selenazole3one ... trimethylamine 1.05 curve: 5.1.18 curve_name: 12selenazole3one ... trimethylamine curve_x: 1.05 shortname: 5.1.18_1.05_12selenazole3one--trimethylamine geometry: NCIA_SH250x10:5.1.18_105 reference_value: -10.462 group: Se tags: "Se-N,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.18 12selenazole3one ... trimethylamine 1.10 curve: 5.1.18 curve_name: 12selenazole3one ... trimethylamine curve_x: 1.10 shortname: 5.1.18_1.10_12selenazole3one--trimethylamine geometry: NCIA_SH250x10:5.1.18_110 reference_value: -9.594 group: Se tags: "Se-N,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.18 12selenazole3one ... trimethylamine 1.25 curve: 5.1.18 curve_name: 12selenazole3one ... trimethylamine curve_x: 1.25 shortname: 5.1.18_1.25_12selenazole3one--trimethylamine geometry: NCIA_SH250x10:5.1.18_125 reference_value: -6.692 group: Se tags: "Se-N,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.18 12selenazole3one ... trimethylamine 1.50 curve: 5.1.18 curve_name: 12selenazole3one ... trimethylamine curve_x: 1.50 shortname: 5.1.18_1.50_12selenazole3one--trimethylamine geometry: NCIA_SH250x10:5.1.18_150 reference_value: -3.353 group: Se tags: "Se-N,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.18 12selenazole3one ... trimethylamine 2.00 curve: 5.1.18 curve_name: 12selenazole3one ... trimethylamine curve_x: 2.00 shortname: 5.1.18_2.00_12selenazole3one--trimethylamine geometry: NCIA_SH250x10:5.1.18_200 reference_value: -1.004 group: Se tags: "Se-N,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.19 methylselenocyanate ... trimethylamine 0.80 curve: 5.1.19 curve_name: methylselenocyanate ... trimethylamine curve_x: 0.80 shortname: 5.1.19_0.80_methylselenocyanate--trimethylamine geometry: NCIA_SH250x10:5.1.19_080 reference_value: 0.443 group: Se tags: "Se-N,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.19 methylselenocyanate ... trimethylamine 0.85 curve: 5.1.19 curve_name: methylselenocyanate ... trimethylamine curve_x: 0.85 shortname: 5.1.19_0.85_methylselenocyanate--trimethylamine geometry: NCIA_SH250x10:5.1.19_085 reference_value: -4.314 group: Se tags: "Se-N,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.19 methylselenocyanate ... trimethylamine 0.90 curve: 5.1.19 curve_name: methylselenocyanate ... trimethylamine curve_x: 0.90 shortname: 5.1.19_0.90_methylselenocyanate--trimethylamine geometry: NCIA_SH250x10:5.1.19_090 reference_value: -6.722 group: Se tags: "Se-N,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.19 methylselenocyanate ... trimethylamine 0.95 curve: 5.1.19 curve_name: methylselenocyanate ... trimethylamine curve_x: 0.95 shortname: 5.1.19_0.95_methylselenocyanate--trimethylamine geometry: NCIA_SH250x10:5.1.19_095 reference_value: -7.687 group: Se tags: "Se-N,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.19 methylselenocyanate ... trimethylamine 1.00 curve: 5.1.19 curve_name: methylselenocyanate ... trimethylamine curve_x: 1.00 shortname: 5.1.19_1.00_methylselenocyanate--trimethylamine geometry: NCIA_SH250x10:5.1.19_100 reference_value: -7.799 group: Se tags: "Se-N,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.19 methylselenocyanate ... trimethylamine 1.05 curve: 5.1.19 curve_name: methylselenocyanate ... trimethylamine curve_x: 1.05 shortname: 5.1.19_1.05_methylselenocyanate--trimethylamine geometry: NCIA_SH250x10:5.1.19_105 reference_value: -7.437 group: Se tags: "Se-N,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.19 methylselenocyanate ... trimethylamine 1.10 curve: 5.1.19 curve_name: methylselenocyanate ... trimethylamine curve_x: 1.10 shortname: 5.1.19_1.10_methylselenocyanate--trimethylamine geometry: NCIA_SH250x10:5.1.19_110 reference_value: -6.838 group: Se tags: "Se-N,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.19 methylselenocyanate ... trimethylamine 1.25 curve: 5.1.19 curve_name: methylselenocyanate ... trimethylamine curve_x: 1.25 shortname: 5.1.19_1.25_methylselenocyanate--trimethylamine geometry: NCIA_SH250x10:5.1.19_125 reference_value: -4.784 group: Se tags: "Se-N,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.19 methylselenocyanate ... trimethylamine 1.50 curve: 5.1.19 curve_name: methylselenocyanate ... trimethylamine curve_x: 1.50 shortname: 5.1.19_1.50_methylselenocyanate--trimethylamine geometry: NCIA_SH250x10:5.1.19_150 reference_value: -2.415 group: Se tags: "Se-N,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.19 methylselenocyanate ... trimethylamine 2.00 curve: 5.1.19 curve_name: methylselenocyanate ... trimethylamine curve_x: 2.00 shortname: 5.1.19_2.00_methylselenocyanate--trimethylamine geometry: NCIA_SH250x10:5.1.19_200 reference_value: -0.746 group: Se tags: "Se-N,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.20 seleniumdifluoride ... trimethylamine 0.80 curve: 5.1.20 curve_name: seleniumdifluoride ... trimethylamine curve_x: 0.80 shortname: 5.1.20_0.80_seleniumdifluoride--trimethylamine geometry: NCIA_SH250x10:5.1.20_080 reference_value: -6.730 group: Se tags: "Se-N,scaling=0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.20 seleniumdifluoride ... trimethylamine 0.85 curve: 5.1.20 curve_name: seleniumdifluoride ... trimethylamine curve_x: 0.85 shortname: 5.1.20_0.85_seleniumdifluoride--trimethylamine geometry: NCIA_SH250x10:5.1.20_085 reference_value: -16.613 group: Se tags: "Se-N,scaling=0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.20 seleniumdifluoride ... trimethylamine 0.90 curve: 5.1.20 curve_name: seleniumdifluoride ... trimethylamine curve_x: 0.90 shortname: 5.1.20_0.90_seleniumdifluoride--trimethylamine geometry: NCIA_SH250x10:5.1.20_090 reference_value: -21.405 group: Se tags: "Se-N,scaling=0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.20 seleniumdifluoride ... trimethylamine 0.95 curve: 5.1.20 curve_name: seleniumdifluoride ... trimethylamine curve_x: 0.95 shortname: 5.1.20_0.95_seleniumdifluoride--trimethylamine geometry: NCIA_SH250x10:5.1.20_095 reference_value: -23.036 group: Se tags: "Se-N,scaling=0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.20 seleniumdifluoride ... trimethylamine 1.00 curve: 5.1.20 curve_name: seleniumdifluoride ... trimethylamine curve_x: 1.00 shortname: 5.1.20_1.00_seleniumdifluoride--trimethylamine geometry: NCIA_SH250x10:5.1.20_100 reference_value: -22.762 group: Se tags: "Se-N,scaling=1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.20 seleniumdifluoride ... trimethylamine 1.05 curve: 5.1.20 curve_name: seleniumdifluoride ... trimethylamine curve_x: 1.05 shortname: 5.1.20_1.05_seleniumdifluoride--trimethylamine geometry: NCIA_SH250x10:5.1.20_105 reference_value: -21.410 group: Se tags: "Se-N,scaling=1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.20 seleniumdifluoride ... trimethylamine 1.10 curve: 5.1.20 curve_name: seleniumdifluoride ... trimethylamine curve_x: 1.10 shortname: 5.1.20_1.10_seleniumdifluoride--trimethylamine geometry: NCIA_SH250x10:5.1.20_110 reference_value: -19.518 group: Se tags: "Se-N,scaling=1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.20 seleniumdifluoride ... trimethylamine 1.25 curve: 5.1.20 curve_name: seleniumdifluoride ... trimethylamine curve_x: 1.25 shortname: 5.1.20_1.25_seleniumdifluoride--trimethylamine geometry: NCIA_SH250x10:5.1.20_125 reference_value: -13.377 group: Se tags: "Se-N,scaling=1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.20 seleniumdifluoride ... trimethylamine 1.50 curve: 5.1.20 curve_name: seleniumdifluoride ... trimethylamine curve_x: 1.50 shortname: 5.1.20_1.50_seleniumdifluoride--trimethylamine geometry: NCIA_SH250x10:5.1.20_150 reference_value: -6.406 group: Se tags: "Se-N,scaling=1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.20 seleniumdifluoride ... trimethylamine 2.00 curve: 5.1.20 curve_name: seleniumdifluoride ... trimethylamine curve_x: 2.00 shortname: 5.1.20_2.00_seleniumdifluoride--trimethylamine geometry: NCIA_SH250x10:5.1.20_200 reference_value: -1.660 group: Se tags: "Se-N,scaling=2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.21 12selenazole ... trimethylamine 0.80 curve: 5.1.21 curve_name: 12selenazole ... trimethylamine curve_x: 0.80 shortname: 5.1.21_0.80_12selenazole--trimethylamine geometry: NCIA_SH250x10:5.1.21_080 reference_value: 1.270 group: Se tags: "Se-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.21 12selenazole ... trimethylamine 0.85 curve: 5.1.21 curve_name: 12selenazole ... trimethylamine curve_x: 0.85 shortname: 5.1.21_0.85_12selenazole--trimethylamine geometry: NCIA_SH250x10:5.1.21_085 reference_value: -3.100 group: Se tags: "Se-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.21 12selenazole ... trimethylamine 0.90 curve: 5.1.21 curve_name: 12selenazole ... trimethylamine curve_x: 0.90 shortname: 5.1.21_0.90_12selenazole--trimethylamine geometry: NCIA_SH250x10:5.1.21_090 reference_value: -5.326 group: Se tags: "Se-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.21 12selenazole ... trimethylamine 0.95 curve: 5.1.21 curve_name: 12selenazole ... trimethylamine curve_x: 0.95 shortname: 5.1.21_0.95_12selenazole--trimethylamine geometry: NCIA_SH250x10:5.1.21_095 reference_value: -6.237 group: Se tags: "Se-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.21 12selenazole ... trimethylamine 1.00 curve: 5.1.21 curve_name: 12selenazole ... trimethylamine curve_x: 1.00 shortname: 5.1.21_1.00_12selenazole--trimethylamine geometry: NCIA_SH250x10:5.1.21_100 reference_value: -6.373 group: Se tags: "Se-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.21 12selenazole ... trimethylamine 1.05 curve: 5.1.21 curve_name: 12selenazole ... trimethylamine curve_x: 1.05 shortname: 5.1.21_1.05_12selenazole--trimethylamine geometry: NCIA_SH250x10:5.1.21_105 reference_value: -6.080 group: Se tags: "Se-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.21 12selenazole ... trimethylamine 1.10 curve: 5.1.21 curve_name: 12selenazole ... trimethylamine curve_x: 1.10 shortname: 5.1.21_1.10_12selenazole--trimethylamine geometry: NCIA_SH250x10:5.1.21_110 reference_value: -5.575 group: Se tags: "Se-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.21 12selenazole ... trimethylamine 1.25 curve: 5.1.21 curve_name: 12selenazole ... trimethylamine curve_x: 1.25 shortname: 5.1.21_1.25_12selenazole--trimethylamine geometry: NCIA_SH250x10:5.1.21_125 reference_value: -3.829 group: Se tags: "Se-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.21 12selenazole ... trimethylamine 1.50 curve: 5.1.21 curve_name: 12selenazole ... trimethylamine curve_x: 1.50 shortname: 5.1.21_1.50_12selenazole--trimethylamine geometry: NCIA_SH250x10:5.1.21_150 reference_value: -1.848 group: Se tags: "Se-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.21 12selenazole ... trimethylamine 2.00 curve: 5.1.21 curve_name: 12selenazole ... trimethylamine curve_x: 2.00 shortname: 5.1.21_2.00_12selenazole--trimethylamine geometry: NCIA_SH250x10:5.1.21_200 reference_value: -0.516 group: Se tags: "Se-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.22 selenophene3one ... trimethylamine 0.80 curve: 5.1.22 curve_name: selenophene3one ... trimethylamine curve_x: 0.80 shortname: 5.1.22_0.80_selenophene3one--trimethylamine geometry: NCIA_SH250x10:5.1.22_080 reference_value: 2.322 group: Se tags: "Se-N,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.22 selenophene3one ... trimethylamine 0.85 curve: 5.1.22 curve_name: selenophene3one ... trimethylamine curve_x: 0.85 shortname: 5.1.22_0.85_selenophene3one--trimethylamine geometry: NCIA_SH250x10:5.1.22_085 reference_value: -2.184 group: Se tags: "Se-N,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.22 selenophene3one ... trimethylamine 0.90 curve: 5.1.22 curve_name: selenophene3one ... trimethylamine curve_x: 0.90 shortname: 5.1.22_0.90_selenophene3one--trimethylamine geometry: NCIA_SH250x10:5.1.22_090 reference_value: -4.474 group: Se tags: "Se-N,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.22 selenophene3one ... trimethylamine 0.95 curve: 5.1.22 curve_name: selenophene3one ... trimethylamine curve_x: 0.95 shortname: 5.1.22_0.95_selenophene3one--trimethylamine geometry: NCIA_SH250x10:5.1.22_095 reference_value: -5.421 group: Se tags: "Se-N,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.22 selenophene3one ... trimethylamine 1.00 curve: 5.1.22 curve_name: selenophene3one ... trimethylamine curve_x: 1.00 shortname: 5.1.22_1.00_selenophene3one--trimethylamine geometry: NCIA_SH250x10:5.1.22_100 reference_value: -5.590 group: Se tags: "Se-N,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.22 selenophene3one ... trimethylamine 1.05 curve: 5.1.22 curve_name: selenophene3one ... trimethylamine curve_x: 1.05 shortname: 5.1.22_1.05_selenophene3one--trimethylamine geometry: NCIA_SH250x10:5.1.22_105 reference_value: -5.337 group: Se tags: "Se-N,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.22 selenophene3one ... trimethylamine 1.10 curve: 5.1.22 curve_name: selenophene3one ... trimethylamine curve_x: 1.10 shortname: 5.1.22_1.10_selenophene3one--trimethylamine geometry: NCIA_SH250x10:5.1.22_110 reference_value: -4.878 group: Se tags: "Se-N,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.22 selenophene3one ... trimethylamine 1.25 curve: 5.1.22 curve_name: selenophene3one ... trimethylamine curve_x: 1.25 shortname: 5.1.22_1.25_selenophene3one--trimethylamine geometry: NCIA_SH250x10:5.1.22_125 reference_value: -3.301 group: Se tags: "Se-N,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.22 selenophene3one ... trimethylamine 1.50 curve: 5.1.22 curve_name: selenophene3one ... trimethylamine curve_x: 1.50 shortname: 5.1.22_1.50_selenophene3one--trimethylamine geometry: NCIA_SH250x10:5.1.22_150 reference_value: -1.561 group: Se tags: "Se-N,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.1.22 selenophene3one ... trimethylamine 2.00 curve: 5.1.22 curve_name: selenophene3one ... trimethylamine curve_x: 2.00 shortname: 5.1.22_2.00_selenophene3one--trimethylamine geometry: NCIA_SH250x10:5.1.22_200 reference_value: -0.428 group: Se tags: "Se-N,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.01 carbonylselenide ... acetone 0.80 curve: 5.2.01 curve_name: carbonylselenide ... acetone curve_x: 0.80 shortname: 5.2.01_0.80_carbonylselenide--acetone geometry: NCIA_SH250x10:5.2.01_080 reference_value: 1.979 group: Se tags: "Se-O,scaling=0.80,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.01 carbonylselenide ... acetone 0.85 curve: 5.2.01 curve_name: carbonylselenide ... acetone curve_x: 0.85 shortname: 5.2.01_0.85_carbonylselenide--acetone geometry: NCIA_SH250x10:5.2.01_085 reference_value: -1.266 group: Se tags: "Se-O,scaling=0.85,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.01 carbonylselenide ... acetone 0.90 curve: 5.2.01 curve_name: carbonylselenide ... acetone curve_x: 0.90 shortname: 5.2.01_0.90_carbonylselenide--acetone geometry: NCIA_SH250x10:5.2.01_090 reference_value: -2.903 group: Se tags: "Se-O,scaling=0.90,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.01 carbonylselenide ... acetone 0.95 curve: 5.2.01 curve_name: carbonylselenide ... acetone curve_x: 0.95 shortname: 5.2.01_0.95_carbonylselenide--acetone geometry: NCIA_SH250x10:5.2.01_095 reference_value: -3.579 group: Se tags: "Se-O,scaling=0.95,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.01 carbonylselenide ... acetone 1.00 curve: 5.2.01 curve_name: carbonylselenide ... acetone curve_x: 1.00 shortname: 5.2.01_1.00_carbonylselenide--acetone geometry: NCIA_SH250x10:5.2.01_100 reference_value: -3.707 group: Se tags: "Se-O,scaling=1.00,equilibrium,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.01 carbonylselenide ... acetone 1.05 curve: 5.2.01 curve_name: carbonylselenide ... acetone curve_x: 1.05 shortname: 5.2.01_1.05_carbonylselenide--acetone geometry: NCIA_SH250x10:5.2.01_105 reference_value: -3.541 group: Se tags: "Se-O,scaling=1.05,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.01 carbonylselenide ... acetone 1.10 curve: 5.2.01 curve_name: carbonylselenide ... acetone curve_x: 1.10 shortname: 5.2.01_1.10_carbonylselenide--acetone geometry: NCIA_SH250x10:5.2.01_110 reference_value: -3.235 group: Se tags: "Se-O,scaling=1.10,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.01 carbonylselenide ... acetone 1.25 curve: 5.2.01 curve_name: carbonylselenide ... acetone curve_x: 1.25 shortname: 5.2.01_1.25_carbonylselenide--acetone geometry: NCIA_SH250x10:5.2.01_125 reference_value: -2.192 group: Se tags: "Se-O,scaling=1.25,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.01 carbonylselenide ... acetone 1.50 curve: 5.2.01 curve_name: carbonylselenide ... acetone curve_x: 1.50 shortname: 5.2.01_1.50_carbonylselenide--acetone geometry: NCIA_SH250x10:5.2.01_150 reference_value: -1.058 group: Se tags: "Se-O,scaling=1.50,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.01 carbonylselenide ... acetone 2.00 curve: 5.2.01 curve_name: carbonylselenide ... acetone curve_x: 2.00 shortname: 5.2.01_2.00_carbonylselenide--acetone geometry: NCIA_SH250x10:5.2.01_200 reference_value: -0.315 group: Se tags: "Se-O,scaling=2.00,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.02 difluoroselenoformaldehyde ... acetone 0.80 curve: 5.2.02 curve_name: difluoroselenoformaldehyde ... acetone curve_x: 0.80 shortname: 5.2.02_0.80_difluoroselenoformaldehyde--acetone geometry: NCIA_SH250x10:5.2.02_080 reference_value: 1.929 group: Se tags: "Se-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.02 difluoroselenoformaldehyde ... acetone 0.85 curve: 5.2.02 curve_name: difluoroselenoformaldehyde ... acetone curve_x: 0.85 shortname: 5.2.02_0.85_difluoroselenoformaldehyde--acetone geometry: NCIA_SH250x10:5.2.02_085 reference_value: -0.967 group: Se tags: "Se-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.02 difluoroselenoformaldehyde ... acetone 0.90 curve: 5.2.02 curve_name: difluoroselenoformaldehyde ... acetone curve_x: 0.90 shortname: 5.2.02_0.90_difluoroselenoformaldehyde--acetone geometry: NCIA_SH250x10:5.2.02_090 reference_value: -2.415 group: Se tags: "Se-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.02 difluoroselenoformaldehyde ... acetone 0.95 curve: 5.2.02 curve_name: difluoroselenoformaldehyde ... acetone curve_x: 0.95 shortname: 5.2.02_0.95_difluoroselenoformaldehyde--acetone geometry: NCIA_SH250x10:5.2.02_095 reference_value: -3.008 group: Se tags: "Se-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.02 difluoroselenoformaldehyde ... acetone 1.00 curve: 5.2.02 curve_name: difluoroselenoformaldehyde ... acetone curve_x: 1.00 shortname: 5.2.02_1.00_difluoroselenoformaldehyde--acetone geometry: NCIA_SH250x10:5.2.02_100 reference_value: -3.115 group: Se tags: "Se-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.02 difluoroselenoformaldehyde ... acetone 1.05 curve: 5.2.02 curve_name: difluoroselenoformaldehyde ... acetone curve_x: 1.05 shortname: 5.2.02_1.05_difluoroselenoformaldehyde--acetone geometry: NCIA_SH250x10:5.2.02_105 reference_value: -2.967 group: Se tags: "Se-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.02 difluoroselenoformaldehyde ... acetone 1.10 curve: 5.2.02 curve_name: difluoroselenoformaldehyde ... acetone curve_x: 1.10 shortname: 5.2.02_1.10_difluoroselenoformaldehyde--acetone geometry: NCIA_SH250x10:5.2.02_110 reference_value: -2.698 group: Se tags: "Se-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.02 difluoroselenoformaldehyde ... acetone 1.25 curve: 5.2.02 curve_name: difluoroselenoformaldehyde ... acetone curve_x: 1.25 shortname: 5.2.02_1.25_difluoroselenoformaldehyde--acetone geometry: NCIA_SH250x10:5.2.02_125 reference_value: -1.791 group: Se tags: "Se-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.02 difluoroselenoformaldehyde ... acetone 1.50 curve: 5.2.02 curve_name: difluoroselenoformaldehyde ... acetone curve_x: 1.50 shortname: 5.2.02_1.50_difluoroselenoformaldehyde--acetone geometry: NCIA_SH250x10:5.2.02_150 reference_value: -0.820 group: Se tags: "Se-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.02 difluoroselenoformaldehyde ... acetone 2.00 curve: 5.2.02 curve_name: difluoroselenoformaldehyde ... acetone curve_x: 2.00 shortname: 5.2.02_2.00_difluoroselenoformaldehyde--acetone geometry: NCIA_SH250x10:5.2.02_200 reference_value: -0.215 group: Se tags: "Se-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.03 12selenazole3one ... acetone 0.80 curve: 5.2.03 curve_name: 12selenazole3one ... acetone curve_x: 0.80 shortname: 5.2.03_0.80_12selenazole3one--acetone geometry: NCIA_SH250x10:5.2.03_080 reference_value: -0.238 group: Se tags: "Se-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.03 12selenazole3one ... acetone 0.85 curve: 5.2.03 curve_name: 12selenazole3one ... acetone curve_x: 0.85 shortname: 5.2.03_0.85_12selenazole3one--acetone geometry: NCIA_SH250x10:5.2.03_085 reference_value: -4.186 group: Se tags: "Se-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.03 12selenazole3one ... acetone 0.90 curve: 5.2.03 curve_name: 12selenazole3one ... acetone curve_x: 0.90 shortname: 5.2.03_0.90_12selenazole3one--acetone geometry: NCIA_SH250x10:5.2.03_090 reference_value: -6.252 group: Se tags: "Se-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.03 12selenazole3one ... acetone 0.95 curve: 5.2.03 curve_name: 12selenazole3one ... acetone curve_x: 0.95 shortname: 5.2.03_0.95_12selenazole3one--acetone geometry: NCIA_SH250x10:5.2.03_095 reference_value: -7.131 group: Se tags: "Se-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.03 12selenazole3one ... acetone 1.00 curve: 5.2.03 curve_name: 12selenazole3one ... acetone curve_x: 1.00 shortname: 5.2.03_1.00_12selenazole3one--acetone geometry: NCIA_SH250x10:5.2.03_100 reference_value: -7.292 group: Se tags: "Se-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.03 12selenazole3one ... acetone 1.05 curve: 5.2.03 curve_name: 12selenazole3one ... acetone curve_x: 1.05 shortname: 5.2.03_1.05_12selenazole3one--acetone geometry: NCIA_SH250x10:5.2.03_105 reference_value: -7.040 group: Se tags: "Se-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.03 12selenazole3one ... acetone 1.10 curve: 5.2.03 curve_name: 12selenazole3one ... acetone curve_x: 1.10 shortname: 5.2.03_1.10_12selenazole3one--acetone geometry: NCIA_SH250x10:5.2.03_110 reference_value: -6.572 group: Se tags: "Se-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.03 12selenazole3one ... acetone 1.25 curve: 5.2.03 curve_name: 12selenazole3one ... acetone curve_x: 1.25 shortname: 5.2.03_1.25_12selenazole3one--acetone geometry: NCIA_SH250x10:5.2.03_125 reference_value: -4.853 group: Se tags: "Se-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.03 12selenazole3one ... acetone 1.50 curve: 5.2.03 curve_name: 12selenazole3one ... acetone curve_x: 1.50 shortname: 5.2.03_1.50_12selenazole3one--acetone geometry: NCIA_SH250x10:5.2.03_150 reference_value: -2.721 group: Se tags: "Se-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.03 12selenazole3one ... acetone 2.00 curve: 5.2.03 curve_name: 12selenazole3one ... acetone curve_x: 2.00 shortname: 5.2.03_2.00_12selenazole3one--acetone geometry: NCIA_SH250x10:5.2.03_200 reference_value: -1.019 group: Se tags: "Se-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.04 methylselenocyanate ... acetone 0.80 curve: 5.2.04 curve_name: methylselenocyanate ... acetone curve_x: 0.80 shortname: 5.2.04_0.80_methylselenocyanate--acetone geometry: NCIA_SH250x10:5.2.04_080 reference_value: -0.011 group: Se tags: "Se-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.04 methylselenocyanate ... acetone 0.85 curve: 5.2.04 curve_name: methylselenocyanate ... acetone curve_x: 0.85 shortname: 5.2.04_0.85_methylselenocyanate--acetone geometry: NCIA_SH250x10:5.2.04_085 reference_value: -3.462 group: Se tags: "Se-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.04 methylselenocyanate ... acetone 0.90 curve: 5.2.04 curve_name: methylselenocyanate ... acetone curve_x: 0.90 shortname: 5.2.04_0.90_methylselenocyanate--acetone geometry: NCIA_SH250x10:5.2.04_090 reference_value: -5.252 group: Se tags: "Se-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.04 methylselenocyanate ... acetone 0.95 curve: 5.2.04 curve_name: methylselenocyanate ... acetone curve_x: 0.95 shortname: 5.2.04_0.95_methylselenocyanate--acetone geometry: NCIA_SH250x10:5.2.04_095 reference_value: -6.009 group: Se tags: "Se-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.04 methylselenocyanate ... acetone 1.00 curve: 5.2.04 curve_name: methylselenocyanate ... acetone curve_x: 1.00 shortname: 5.2.04_1.00_methylselenocyanate--acetone geometry: NCIA_SH250x10:5.2.04_100 reference_value: -6.150 group: Se tags: "Se-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.04 methylselenocyanate ... acetone 1.05 curve: 5.2.04 curve_name: methylselenocyanate ... acetone curve_x: 1.05 shortname: 5.2.04_1.05_methylselenocyanate--acetone geometry: NCIA_SH250x10:5.2.04_105 reference_value: -5.941 group: Se tags: "Se-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.04 methylselenocyanate ... acetone 1.10 curve: 5.2.04 curve_name: methylselenocyanate ... acetone curve_x: 1.10 shortname: 5.2.04_1.10_methylselenocyanate--acetone geometry: NCIA_SH250x10:5.2.04_110 reference_value: -5.549 group: Se tags: "Se-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.04 methylselenocyanate ... acetone 1.25 curve: 5.2.04 curve_name: methylselenocyanate ... acetone curve_x: 1.25 shortname: 5.2.04_1.25_methylselenocyanate--acetone geometry: NCIA_SH250x10:5.2.04_125 reference_value: -4.116 group: Se tags: "Se-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.04 methylselenocyanate ... acetone 1.50 curve: 5.2.04 curve_name: methylselenocyanate ... acetone curve_x: 1.50 shortname: 5.2.04_1.50_methylselenocyanate--acetone geometry: NCIA_SH250x10:5.2.04_150 reference_value: -2.340 group: Se tags: "Se-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.04 methylselenocyanate ... acetone 2.00 curve: 5.2.04 curve_name: methylselenocyanate ... acetone curve_x: 2.00 shortname: 5.2.04_2.00_methylselenocyanate--acetone geometry: NCIA_SH250x10:5.2.04_200 reference_value: -0.913 group: Se tags: "Se-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.05 seleniumdifluoride ... acetone 0.80 curve: 5.2.05 curve_name: seleniumdifluoride ... acetone curve_x: 0.80 shortname: 5.2.05_0.80_seleniumdifluoride--acetone geometry: NCIA_SH250x10:5.2.05_080 reference_value: -0.272 group: Se tags: "Se-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.05 seleniumdifluoride ... acetone 0.85 curve: 5.2.05 curve_name: seleniumdifluoride ... acetone curve_x: 0.85 shortname: 5.2.05_0.85_seleniumdifluoride--acetone geometry: NCIA_SH250x10:5.2.05_085 reference_value: -6.102 group: Se tags: "Se-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.05 seleniumdifluoride ... acetone 0.90 curve: 5.2.05 curve_name: seleniumdifluoride ... acetone curve_x: 0.90 shortname: 5.2.05_0.90_seleniumdifluoride--acetone geometry: NCIA_SH250x10:5.2.05_090 reference_value: -9.198 group: Se tags: "Se-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.05 seleniumdifluoride ... acetone 0.95 curve: 5.2.05 curve_name: seleniumdifluoride ... acetone curve_x: 0.95 shortname: 5.2.05_0.95_seleniumdifluoride--acetone geometry: NCIA_SH250x10:5.2.05_095 reference_value: -10.548 group: Se tags: "Se-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.05 seleniumdifluoride ... acetone 1.00 curve: 5.2.05 curve_name: seleniumdifluoride ... acetone curve_x: 1.00 shortname: 5.2.05_1.00_seleniumdifluoride--acetone geometry: NCIA_SH250x10:5.2.05_100 reference_value: -10.821 group: Se tags: "Se-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.05 seleniumdifluoride ... acetone 1.05 curve: 5.2.05 curve_name: seleniumdifluoride ... acetone curve_x: 1.05 shortname: 5.2.05_1.05_seleniumdifluoride--acetone geometry: NCIA_SH250x10:5.2.05_105 reference_value: -10.461 group: Se tags: "Se-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.05 seleniumdifluoride ... acetone 1.10 curve: 5.2.05 curve_name: seleniumdifluoride ... acetone curve_x: 1.10 shortname: 5.2.05_1.10_seleniumdifluoride--acetone geometry: NCIA_SH250x10:5.2.05_110 reference_value: -9.760 group: Se tags: "Se-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.05 seleniumdifluoride ... acetone 1.25 curve: 5.2.05 curve_name: seleniumdifluoride ... acetone curve_x: 1.25 shortname: 5.2.05_1.25_seleniumdifluoride--acetone geometry: NCIA_SH250x10:5.2.05_125 reference_value: -7.128 group: Se tags: "Se-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.05 seleniumdifluoride ... acetone 1.50 curve: 5.2.05 curve_name: seleniumdifluoride ... acetone curve_x: 1.50 shortname: 5.2.05_1.50_seleniumdifluoride--acetone geometry: NCIA_SH250x10:5.2.05_150 reference_value: -3.833 group: Se tags: "Se-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.05 seleniumdifluoride ... acetone 2.00 curve: 5.2.05 curve_name: seleniumdifluoride ... acetone curve_x: 2.00 shortname: 5.2.05_2.00_seleniumdifluoride--acetone geometry: NCIA_SH250x10:5.2.05_200 reference_value: -1.312 group: Se tags: "Se-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.06 selenophene3one ... acetone 0.80 curve: 5.2.06 curve_name: selenophene3one ... acetone curve_x: 0.80 shortname: 5.2.06_0.80_selenophene3one--acetone geometry: NCIA_SH250x10:5.2.06_080 reference_value: 1.060 group: Se tags: "Se-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.06 selenophene3one ... acetone 0.85 curve: 5.2.06 curve_name: selenophene3one ... acetone curve_x: 0.85 shortname: 5.2.06_0.85_selenophene3one--acetone geometry: NCIA_SH250x10:5.2.06_085 reference_value: -1.925 group: Se tags: "Se-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.06 selenophene3one ... acetone 0.90 curve: 5.2.06 curve_name: selenophene3one ... acetone curve_x: 0.90 shortname: 5.2.06_0.90_selenophene3one--acetone geometry: NCIA_SH250x10:5.2.06_090 reference_value: -3.449 group: Se tags: "Se-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.06 selenophene3one ... acetone 0.95 curve: 5.2.06 curve_name: selenophene3one ... acetone curve_x: 0.95 shortname: 5.2.06_0.95_selenophene3one--acetone geometry: NCIA_SH250x10:5.2.06_095 reference_value: -4.082 group: Se tags: "Se-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.06 selenophene3one ... acetone 1.00 curve: 5.2.06 curve_name: selenophene3one ... acetone curve_x: 1.00 shortname: 5.2.06_1.00_selenophene3one--acetone geometry: NCIA_SH250x10:5.2.06_100 reference_value: -4.194 group: Se tags: "Se-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.06 selenophene3one ... acetone 1.05 curve: 5.2.06 curve_name: selenophene3one ... acetone curve_x: 1.05 shortname: 5.2.06_1.05_selenophene3one--acetone geometry: NCIA_SH250x10:5.2.06_105 reference_value: -4.020 group: Se tags: "Se-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.06 selenophene3one ... acetone 1.10 curve: 5.2.06 curve_name: selenophene3one ... acetone curve_x: 1.10 shortname: 5.2.06_1.10_selenophene3one--acetone geometry: NCIA_SH250x10:5.2.06_110 reference_value: -3.704 group: Se tags: "Se-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.06 selenophene3one ... acetone 1.25 curve: 5.2.06 curve_name: selenophene3one ... acetone curve_x: 1.25 shortname: 5.2.06_1.25_selenophene3one--acetone geometry: NCIA_SH250x10:5.2.06_125 reference_value: -2.595 group: Se tags: "Se-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.06 selenophene3one ... acetone 1.50 curve: 5.2.06 curve_name: selenophene3one ... acetone curve_x: 1.50 shortname: 5.2.06_1.50_selenophene3one--acetone geometry: NCIA_SH250x10:5.2.06_150 reference_value: -1.314 group: Se tags: "Se-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.06 selenophene3one ... acetone 2.00 curve: 5.2.06 curve_name: selenophene3one ... acetone curve_x: 2.00 shortname: 5.2.06_2.00_selenophene3one--acetone geometry: NCIA_SH250x10:5.2.06_200 reference_value: -0.393 group: Se tags: "Se-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.07 carbonylselenide ... furan 0.80 curve: 5.2.07 curve_name: carbonylselenide ... furan curve_x: 0.80 shortname: 5.2.07_0.80_carbonylselenide--furan geometry: NCIA_SH250x10:5.2.07_080 reference_value: 2.327 group: Se tags: "Se-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.07 carbonylselenide ... furan 0.85 curve: 5.2.07 curve_name: carbonylselenide ... furan curve_x: 0.85 shortname: 5.2.07_0.85_carbonylselenide--furan geometry: NCIA_SH250x10:5.2.07_085 reference_value: -0.479 group: Se tags: "Se-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.07 carbonylselenide ... furan 0.90 curve: 5.2.07 curve_name: carbonylselenide ... furan curve_x: 0.90 shortname: 5.2.07_0.90_carbonylselenide--furan geometry: NCIA_SH250x10:5.2.07_090 reference_value: -1.838 group: Se tags: "Se-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.07 carbonylselenide ... furan 0.95 curve: 5.2.07 curve_name: carbonylselenide ... furan curve_x: 0.95 shortname: 5.2.07_0.95_carbonylselenide--furan geometry: NCIA_SH250x10:5.2.07_095 reference_value: -2.368 group: Se tags: "Se-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.07 carbonylselenide ... furan 1.00 curve: 5.2.07 curve_name: carbonylselenide ... furan curve_x: 1.00 shortname: 5.2.07_1.00_carbonylselenide--furan geometry: NCIA_SH250x10:5.2.07_100 reference_value: -2.447 group: Se tags: "Se-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.07 carbonylselenide ... furan 1.05 curve: 5.2.07 curve_name: carbonylselenide ... furan curve_x: 1.05 shortname: 5.2.07_1.05_carbonylselenide--furan geometry: NCIA_SH250x10:5.2.07_105 reference_value: -2.303 group: Se tags: "Se-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.07 carbonylselenide ... furan 1.10 curve: 5.2.07 curve_name: carbonylselenide ... furan curve_x: 1.10 shortname: 5.2.07_1.10_carbonylselenide--furan geometry: NCIA_SH250x10:5.2.07_110 reference_value: -2.062 group: Se tags: "Se-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.07 carbonylselenide ... furan 1.25 curve: 5.2.07 curve_name: carbonylselenide ... furan curve_x: 1.25 shortname: 5.2.07_1.25_carbonylselenide--furan geometry: NCIA_SH250x10:5.2.07_125 reference_value: -1.310 group: Se tags: "Se-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.07 carbonylselenide ... furan 1.50 curve: 5.2.07 curve_name: carbonylselenide ... furan curve_x: 1.50 shortname: 5.2.07_1.50_carbonylselenide--furan geometry: NCIA_SH250x10:5.2.07_150 reference_value: -0.581 group: Se tags: "Se-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.07 carbonylselenide ... furan 2.00 curve: 5.2.07 curve_name: carbonylselenide ... furan curve_x: 2.00 shortname: 5.2.07_2.00_carbonylselenide--furan geometry: NCIA_SH250x10:5.2.07_200 reference_value: -0.155 group: Se tags: "Se-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.08 difluorodiselane ... furan 0.80 curve: 5.2.08 curve_name: difluorodiselane ... furan curve_x: 0.80 shortname: 5.2.08_0.80_difluorodiselane--furan geometry: NCIA_SH250x10:5.2.08_080 reference_value: 3.625 group: Se tags: "Se-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.08 difluorodiselane ... furan 0.85 curve: 5.2.08 curve_name: difluorodiselane ... furan curve_x: 0.85 shortname: 5.2.08_0.85_difluorodiselane--furan geometry: NCIA_SH250x10:5.2.08_085 reference_value: -0.783 group: Se tags: "Se-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.08 difluorodiselane ... furan 0.90 curve: 5.2.08 curve_name: difluorodiselane ... furan curve_x: 0.90 shortname: 5.2.08_0.90_difluorodiselane--furan geometry: NCIA_SH250x10:5.2.08_090 reference_value: -2.851 group: Se tags: "Se-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.08 difluorodiselane ... furan 0.95 curve: 5.2.08 curve_name: difluorodiselane ... furan curve_x: 0.95 shortname: 5.2.08_0.95_difluorodiselane--furan geometry: NCIA_SH250x10:5.2.08_095 reference_value: -3.618 group: Se tags: "Se-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.08 difluorodiselane ... furan 1.00 curve: 5.2.08 curve_name: difluorodiselane ... furan curve_x: 1.00 shortname: 5.2.08_1.00_difluorodiselane--furan geometry: NCIA_SH250x10:5.2.08_100 reference_value: -3.702 group: Se tags: "Se-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.08 difluorodiselane ... furan 1.05 curve: 5.2.08 curve_name: difluorodiselane ... furan curve_x: 1.05 shortname: 5.2.08_1.05_difluorodiselane--furan geometry: NCIA_SH250x10:5.2.08_105 reference_value: -3.456 group: Se tags: "Se-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.08 difluorodiselane ... furan 1.10 curve: 5.2.08 curve_name: difluorodiselane ... furan curve_x: 1.10 shortname: 5.2.08_1.10_difluorodiselane--furan geometry: NCIA_SH250x10:5.2.08_110 reference_value: -3.077 group: Se tags: "Se-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.08 difluorodiselane ... furan 1.25 curve: 5.2.08 curve_name: difluorodiselane ... furan curve_x: 1.25 shortname: 5.2.08_1.25_difluorodiselane--furan geometry: NCIA_SH250x10:5.2.08_125 reference_value: -1.936 group: Se tags: "Se-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.08 difluorodiselane ... furan 1.50 curve: 5.2.08 curve_name: difluorodiselane ... furan curve_x: 1.50 shortname: 5.2.08_1.50_difluorodiselane--furan geometry: NCIA_SH250x10:5.2.08_150 reference_value: -0.852 group: Se tags: "Se-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.08 difluorodiselane ... furan 2.00 curve: 5.2.08 curve_name: difluorodiselane ... furan curve_x: 2.00 shortname: 5.2.08_2.00_difluorodiselane--furan geometry: NCIA_SH250x10:5.2.08_200 reference_value: -0.222 group: Se tags: "Se-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.09 difluoroselenoformaldehyde ... furan 0.80 curve: 5.2.09 curve_name: difluoroselenoformaldehyde ... furan curve_x: 0.80 shortname: 5.2.09_0.80_difluoroselenoformaldehyde--furan geometry: NCIA_SH250x10:5.2.09_080 reference_value: 2.124 group: Se tags: "Se-O,scaling=0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.09 difluoroselenoformaldehyde ... furan 0.85 curve: 5.2.09 curve_name: difluoroselenoformaldehyde ... furan curve_x: 0.85 shortname: 5.2.09_0.85_difluoroselenoformaldehyde--furan geometry: NCIA_SH250x10:5.2.09_085 reference_value: -0.537 group: Se tags: "Se-O,scaling=0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.09 difluoroselenoformaldehyde ... furan 0.90 curve: 5.2.09 curve_name: difluoroselenoformaldehyde ... furan curve_x: 0.90 shortname: 5.2.09_0.90_difluoroselenoformaldehyde--furan geometry: NCIA_SH250x10:5.2.09_090 reference_value: -1.804 group: Se tags: "Se-O,scaling=0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.09 difluoroselenoformaldehyde ... furan 0.95 curve: 5.2.09 curve_name: difluoroselenoformaldehyde ... furan curve_x: 0.95 shortname: 5.2.09_0.95_difluoroselenoformaldehyde--furan geometry: NCIA_SH250x10:5.2.09_095 reference_value: -2.281 group: Se tags: "Se-O,scaling=0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.09 difluoroselenoformaldehyde ... furan 1.00 curve: 5.2.09 curve_name: difluoroselenoformaldehyde ... furan curve_x: 1.00 shortname: 5.2.09_1.00_difluoroselenoformaldehyde--furan geometry: NCIA_SH250x10:5.2.09_100 reference_value: -2.335 group: Se tags: "Se-O,scaling=1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.09 difluoroselenoformaldehyde ... furan 1.05 curve: 5.2.09 curve_name: difluoroselenoformaldehyde ... furan curve_x: 1.05 shortname: 5.2.09_1.05_difluoroselenoformaldehyde--furan geometry: NCIA_SH250x10:5.2.09_105 reference_value: -2.181 group: Se tags: "Se-O,scaling=1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.09 difluoroselenoformaldehyde ... furan 1.10 curve: 5.2.09 curve_name: difluoroselenoformaldehyde ... furan curve_x: 1.10 shortname: 5.2.09_1.10_difluoroselenoformaldehyde--furan geometry: NCIA_SH250x10:5.2.09_110 reference_value: -1.941 group: Se tags: "Se-O,scaling=1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.09 difluoroselenoformaldehyde ... furan 1.25 curve: 5.2.09 curve_name: difluoroselenoformaldehyde ... furan curve_x: 1.25 shortname: 5.2.09_1.25_difluoroselenoformaldehyde--furan geometry: NCIA_SH250x10:5.2.09_125 reference_value: -1.209 group: Se tags: "Se-O,scaling=1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.09 difluoroselenoformaldehyde ... furan 1.50 curve: 5.2.09 curve_name: difluoroselenoformaldehyde ... furan curve_x: 1.50 shortname: 5.2.09_1.50_difluoroselenoformaldehyde--furan geometry: NCIA_SH250x10:5.2.09_150 reference_value: -0.514 group: Se tags: "Se-O,scaling=1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.09 difluoroselenoformaldehyde ... furan 2.00 curve: 5.2.09 curve_name: difluoroselenoformaldehyde ... furan curve_x: 2.00 shortname: 5.2.09_2.00_difluoroselenoformaldehyde--furan geometry: NCIA_SH250x10:5.2.09_200 reference_value: -0.123 group: Se tags: "Se-O,scaling=2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.10 12selenazole3one ... furan 0.80 curve: 5.2.10 curve_name: 12selenazole3one ... furan curve_x: 0.80 shortname: 5.2.10_0.80_12selenazole3one--furan geometry: NCIA_SH250x10:5.2.10_080 reference_value: 1.670 group: Se tags: "Se-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.10 12selenazole3one ... furan 0.85 curve: 5.2.10 curve_name: 12selenazole3one ... furan curve_x: 0.85 shortname: 5.2.10_0.85_12selenazole3one--furan geometry: NCIA_SH250x10:5.2.10_085 reference_value: -2.679 group: Se tags: "Se-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.10 12selenazole3one ... furan 0.90 curve: 5.2.10 curve_name: 12selenazole3one ... furan curve_x: 0.90 shortname: 5.2.10_0.90_12selenazole3one--furan geometry: NCIA_SH250x10:5.2.10_090 reference_value: -4.771 group: Se tags: "Se-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.10 12selenazole3one ... furan 0.95 curve: 5.2.10 curve_name: 12selenazole3one ... furan curve_x: 0.95 shortname: 5.2.10_0.95_12selenazole3one--furan geometry: NCIA_SH250x10:5.2.10_095 reference_value: -5.544 group: Se tags: "Se-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.10 12selenazole3one ... furan 1.00 curve: 5.2.10 curve_name: 12selenazole3one ... furan curve_x: 1.00 shortname: 5.2.10_1.00_12selenazole3one--furan geometry: NCIA_SH250x10:5.2.10_100 reference_value: -5.583 group: Se tags: "Se-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.10 12selenazole3one ... furan 1.05 curve: 5.2.10 curve_name: 12selenazole3one ... furan curve_x: 1.05 shortname: 5.2.10_1.05_12selenazole3one--furan geometry: NCIA_SH250x10:5.2.10_105 reference_value: -5.244 group: Se tags: "Se-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.10 12selenazole3one ... furan 1.10 curve: 5.2.10 curve_name: 12selenazole3one ... furan curve_x: 1.10 shortname: 5.2.10_1.10_12selenazole3one--furan geometry: NCIA_SH250x10:5.2.10_110 reference_value: -4.737 group: Se tags: "Se-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.10 12selenazole3one ... furan 1.25 curve: 5.2.10 curve_name: 12selenazole3one ... furan curve_x: 1.25 shortname: 5.2.10_1.25_12selenazole3one--furan geometry: NCIA_SH250x10:5.2.10_125 reference_value: -3.154 group: Se tags: "Se-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.10 12selenazole3one ... furan 1.50 curve: 5.2.10 curve_name: 12selenazole3one ... furan curve_x: 1.50 shortname: 5.2.10_1.50_12selenazole3one--furan geometry: NCIA_SH250x10:5.2.10_150 reference_value: -1.520 group: Se tags: "Se-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.10 12selenazole3one ... furan 2.00 curve: 5.2.10 curve_name: 12selenazole3one ... furan curve_x: 2.00 shortname: 5.2.10_2.00_12selenazole3one--furan geometry: NCIA_SH250x10:5.2.10_200 reference_value: -0.467 group: Se tags: "Se-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.11 methylselenocyanate ... furan 0.80 curve: 5.2.11 curve_name: methylselenocyanate ... furan curve_x: 0.80 shortname: 5.2.11_0.80_methylselenocyanate--furan geometry: NCIA_SH250x10:5.2.11_080 reference_value: 2.565 group: Se tags: "Se-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.11 methylselenocyanate ... furan 0.85 curve: 5.2.11 curve_name: methylselenocyanate ... furan curve_x: 0.85 shortname: 5.2.11_0.85_methylselenocyanate--furan geometry: NCIA_SH250x10:5.2.11_085 reference_value: -1.736 group: Se tags: "Se-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.11 methylselenocyanate ... furan 0.90 curve: 5.2.11 curve_name: methylselenocyanate ... furan curve_x: 0.90 shortname: 5.2.11_0.90_methylselenocyanate--furan geometry: NCIA_SH250x10:5.2.11_090 reference_value: -3.796 group: Se tags: "Se-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.11 methylselenocyanate ... furan 0.95 curve: 5.2.11 curve_name: methylselenocyanate ... furan curve_x: 0.95 shortname: 5.2.11_0.95_methylselenocyanate--furan geometry: NCIA_SH250x10:5.2.11_095 reference_value: -4.568 group: Se tags: "Se-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.11 methylselenocyanate ... furan 1.00 curve: 5.2.11 curve_name: methylselenocyanate ... furan curve_x: 1.00 shortname: 5.2.11_1.00_methylselenocyanate--furan geometry: NCIA_SH250x10:5.2.11_100 reference_value: -4.636 group: Se tags: "Se-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.11 methylselenocyanate ... furan 1.05 curve: 5.2.11 curve_name: methylselenocyanate ... furan curve_x: 1.05 shortname: 5.2.11_1.05_methylselenocyanate--furan geometry: NCIA_SH250x10:5.2.11_105 reference_value: -4.350 group: Se tags: "Se-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.11 methylselenocyanate ... furan 1.10 curve: 5.2.11 curve_name: methylselenocyanate ... furan curve_x: 1.10 shortname: 5.2.11_1.10_methylselenocyanate--furan geometry: NCIA_SH250x10:5.2.11_110 reference_value: -3.912 group: Se tags: "Se-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.11 methylselenocyanate ... furan 1.25 curve: 5.2.11 curve_name: methylselenocyanate ... furan curve_x: 1.25 shortname: 5.2.11_1.25_methylselenocyanate--furan geometry: NCIA_SH250x10:5.2.11_125 reference_value: -2.556 group: Se tags: "Se-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.11 methylselenocyanate ... furan 1.50 curve: 5.2.11 curve_name: methylselenocyanate ... furan curve_x: 1.50 shortname: 5.2.11_1.50_methylselenocyanate--furan geometry: NCIA_SH250x10:5.2.11_150 reference_value: -1.205 group: Se tags: "Se-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.11 methylselenocyanate ... furan 2.00 curve: 5.2.11 curve_name: methylselenocyanate ... furan curve_x: 2.00 shortname: 5.2.11_2.00_methylselenocyanate--furan geometry: NCIA_SH250x10:5.2.11_200 reference_value: -0.369 group: Se tags: "Se-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.12 seleniumdifluoride ... furan 0.80 curve: 5.2.12 curve_name: seleniumdifluoride ... furan curve_x: 0.80 shortname: 5.2.12_0.80_seleniumdifluoride--furan geometry: NCIA_SH250x10:5.2.12_080 reference_value: 1.326 group: Se tags: "Se-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.12 seleniumdifluoride ... furan 0.85 curve: 5.2.12 curve_name: seleniumdifluoride ... furan curve_x: 0.85 shortname: 5.2.12_0.85_seleniumdifluoride--furan geometry: NCIA_SH250x10:5.2.12_085 reference_value: -2.913 group: Se tags: "Se-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.12 seleniumdifluoride ... furan 0.90 curve: 5.2.12 curve_name: seleniumdifluoride ... furan curve_x: 0.90 shortname: 5.2.12_0.90_seleniumdifluoride--furan geometry: NCIA_SH250x10:5.2.12_090 reference_value: -5.057 group: Se tags: "Se-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.12 seleniumdifluoride ... furan 0.95 curve: 5.2.12 curve_name: seleniumdifluoride ... furan curve_x: 0.95 shortname: 5.2.12_0.95_seleniumdifluoride--furan geometry: NCIA_SH250x10:5.2.12_095 reference_value: -5.922 group: Se tags: "Se-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.12 seleniumdifluoride ... furan 1.00 curve: 5.2.12 curve_name: seleniumdifluoride ... furan curve_x: 1.00 shortname: 5.2.12_1.00_seleniumdifluoride--furan geometry: NCIA_SH250x10:5.2.12_100 reference_value: -6.037 group: Se tags: "Se-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.12 seleniumdifluoride ... furan 1.05 curve: 5.2.12 curve_name: seleniumdifluoride ... furan curve_x: 1.05 shortname: 5.2.12_1.05_seleniumdifluoride--furan geometry: NCIA_SH250x10:5.2.12_105 reference_value: -5.738 group: Se tags: "Se-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.12 seleniumdifluoride ... furan 1.10 curve: 5.2.12 curve_name: seleniumdifluoride ... furan curve_x: 1.10 shortname: 5.2.12_1.10_seleniumdifluoride--furan geometry: NCIA_SH250x10:5.2.12_110 reference_value: -5.236 group: Se tags: "Se-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.12 seleniumdifluoride ... furan 1.25 curve: 5.2.12 curve_name: seleniumdifluoride ... furan curve_x: 1.25 shortname: 5.2.12_1.25_seleniumdifluoride--furan geometry: NCIA_SH250x10:5.2.12_125 reference_value: -3.537 group: Se tags: "Se-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.12 seleniumdifluoride ... furan 1.50 curve: 5.2.12 curve_name: seleniumdifluoride ... furan curve_x: 1.50 shortname: 5.2.12_1.50_seleniumdifluoride--furan geometry: NCIA_SH250x10:5.2.12_150 reference_value: -1.668 group: Se tags: "Se-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.12 seleniumdifluoride ... furan 2.00 curve: 5.2.12 curve_name: seleniumdifluoride ... furan curve_x: 2.00 shortname: 5.2.12_2.00_seleniumdifluoride--furan geometry: NCIA_SH250x10:5.2.12_200 reference_value: -0.460 group: Se tags: "Se-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.13 tetrafluoroselenourea ... furan 0.80 curve: 5.2.13 curve_name: tetrafluoroselenourea ... furan curve_x: 0.80 shortname: 5.2.13_0.80_tetrafluoroselenourea--furan geometry: NCIA_SH250x10:5.2.13_080 reference_value: 2.090 group: Se tags: "Se-O,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.13 tetrafluoroselenourea ... furan 0.85 curve: 5.2.13 curve_name: tetrafluoroselenourea ... furan curve_x: 0.85 shortname: 5.2.13_0.85_tetrafluoroselenourea--furan geometry: NCIA_SH250x10:5.2.13_085 reference_value: -0.795 group: Se tags: "Se-O,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.13 tetrafluoroselenourea ... furan 0.90 curve: 5.2.13 curve_name: tetrafluoroselenourea ... furan curve_x: 0.90 shortname: 5.2.13_0.90_tetrafluoroselenourea--furan geometry: NCIA_SH250x10:5.2.13_090 reference_value: -2.186 group: Se tags: "Se-O,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.13 tetrafluoroselenourea ... furan 0.95 curve: 5.2.13 curve_name: tetrafluoroselenourea ... furan curve_x: 0.95 shortname: 5.2.13_0.95_tetrafluoroselenourea--furan geometry: NCIA_SH250x10:5.2.13_095 reference_value: -2.720 group: Se tags: "Se-O,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.13 tetrafluoroselenourea ... furan 1.00 curve: 5.2.13 curve_name: tetrafluoroselenourea ... furan curve_x: 1.00 shortname: 5.2.13_1.00_tetrafluoroselenourea--furan geometry: NCIA_SH250x10:5.2.13_100 reference_value: -2.785 group: Se tags: "Se-O,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.13 tetrafluoroselenourea ... furan 1.05 curve: 5.2.13 curve_name: tetrafluoroselenourea ... furan curve_x: 1.05 shortname: 5.2.13_1.05_tetrafluoroselenourea--furan geometry: NCIA_SH250x10:5.2.13_105 reference_value: -2.617 group: Se tags: "Se-O,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.13 tetrafluoroselenourea ... furan 1.10 curve: 5.2.13 curve_name: tetrafluoroselenourea ... furan curve_x: 1.10 shortname: 5.2.13_1.10_tetrafluoroselenourea--furan geometry: NCIA_SH250x10:5.2.13_110 reference_value: -2.349 group: Se tags: "Se-O,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.13 tetrafluoroselenourea ... furan 1.25 curve: 5.2.13 curve_name: tetrafluoroselenourea ... furan curve_x: 1.25 shortname: 5.2.13_1.25_tetrafluoroselenourea--furan geometry: NCIA_SH250x10:5.2.13_125 reference_value: -1.515 group: Se tags: "Se-O,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.13 tetrafluoroselenourea ... furan 1.50 curve: 5.2.13 curve_name: tetrafluoroselenourea ... furan curve_x: 1.50 shortname: 5.2.13_1.50_tetrafluoroselenourea--furan geometry: NCIA_SH250x10:5.2.13_150 reference_value: -0.692 group: Se tags: "Se-O,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.13 tetrafluoroselenourea ... furan 2.00 curve: 5.2.13 curve_name: tetrafluoroselenourea ... furan curve_x: 2.00 shortname: 5.2.13_2.00_tetrafluoroselenourea--furan geometry: NCIA_SH250x10:5.2.13_200 reference_value: -0.195 group: Se tags: "Se-O,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.14 carbonylselenide ... nitromethane 0.80 curve: 5.2.14 curve_name: carbonylselenide ... nitromethane curve_x: 0.80 shortname: 5.2.14_0.80_carbonylselenide--nitromethane geometry: NCIA_SH250x10:5.2.14_080 reference_value: 1.368 group: Se tags: "Se-O,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.14 carbonylselenide ... nitromethane 0.85 curve: 5.2.14 curve_name: carbonylselenide ... nitromethane curve_x: 0.85 shortname: 5.2.14_0.85_carbonylselenide--nitromethane geometry: NCIA_SH250x10:5.2.14_085 reference_value: -1.040 group: Se tags: "Se-O,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.14 carbonylselenide ... nitromethane 0.90 curve: 5.2.14 curve_name: carbonylselenide ... nitromethane curve_x: 0.90 shortname: 5.2.14_0.90_carbonylselenide--nitromethane geometry: NCIA_SH250x10:5.2.14_090 reference_value: -2.196 group: Se tags: "Se-O,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.14 carbonylselenide ... nitromethane 0.95 curve: 5.2.14 curve_name: carbonylselenide ... nitromethane curve_x: 0.95 shortname: 5.2.14_0.95_carbonylselenide--nitromethane geometry: NCIA_SH250x10:5.2.14_095 reference_value: -2.635 group: Se tags: "Se-O,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.14 carbonylselenide ... nitromethane 1.00 curve: 5.2.14 curve_name: carbonylselenide ... nitromethane curve_x: 1.00 shortname: 5.2.14_1.00_carbonylselenide--nitromethane geometry: NCIA_SH250x10:5.2.14_100 reference_value: -2.682 group: Se tags: "Se-O,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.14 carbonylselenide ... nitromethane 1.05 curve: 5.2.14 curve_name: carbonylselenide ... nitromethane curve_x: 1.05 shortname: 5.2.14_1.05_carbonylselenide--nitromethane geometry: NCIA_SH250x10:5.2.14_105 reference_value: -2.533 group: Se tags: "Se-O,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.14 carbonylselenide ... nitromethane 1.10 curve: 5.2.14 curve_name: carbonylselenide ... nitromethane curve_x: 1.10 shortname: 5.2.14_1.10_carbonylselenide--nitromethane geometry: NCIA_SH250x10:5.2.14_110 reference_value: -2.300 group: Se tags: "Se-O,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.14 carbonylselenide ... nitromethane 1.25 curve: 5.2.14 curve_name: carbonylselenide ... nitromethane curve_x: 1.25 shortname: 5.2.14_1.25_carbonylselenide--nitromethane geometry: NCIA_SH250x10:5.2.14_125 reference_value: -1.563 group: Se tags: "Se-O,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.14 carbonylselenide ... nitromethane 1.50 curve: 5.2.14 curve_name: carbonylselenide ... nitromethane curve_x: 1.50 shortname: 5.2.14_1.50_carbonylselenide--nitromethane geometry: NCIA_SH250x10:5.2.14_150 reference_value: -0.802 group: Se tags: "Se-O,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.14 carbonylselenide ... nitromethane 2.00 curve: 5.2.14 curve_name: carbonylselenide ... nitromethane curve_x: 2.00 shortname: 5.2.14_2.00_carbonylselenide--nitromethane geometry: NCIA_SH250x10:5.2.14_200 reference_value: -0.285 group: Se tags: "Se-O,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.15 12selenazole3one ... nitromethane 0.80 curve: 5.2.15 curve_name: 12selenazole3one ... nitromethane curve_x: 0.80 shortname: 5.2.15_0.80_12selenazole3one--nitromethane geometry: NCIA_SH250x10:5.2.15_080 reference_value: 2.375 group: Se tags: "Se-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.15 12selenazole3one ... nitromethane 0.85 curve: 5.2.15 curve_name: 12selenazole3one ... nitromethane curve_x: 0.85 shortname: 5.2.15_0.85_12selenazole3one--nitromethane geometry: NCIA_SH250x10:5.2.15_085 reference_value: -2.306 group: Se tags: "Se-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.15 12selenazole3one ... nitromethane 0.90 curve: 5.2.15 curve_name: 12selenazole3one ... nitromethane curve_x: 0.90 shortname: 5.2.15_0.90_12selenazole3one--nitromethane geometry: NCIA_SH250x10:5.2.15_090 reference_value: -4.649 group: Se tags: "Se-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.15 12selenazole3one ... nitromethane 0.95 curve: 5.2.15 curve_name: 12selenazole3one ... nitromethane curve_x: 0.95 shortname: 5.2.15_0.95_12selenazole3one--nitromethane geometry: NCIA_SH250x10:5.2.15_095 reference_value: -5.607 group: Se tags: "Se-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.15 12selenazole3one ... nitromethane 1.00 curve: 5.2.15 curve_name: 12selenazole3one ... nitromethane curve_x: 1.00 shortname: 5.2.15_1.00_12selenazole3one--nitromethane geometry: NCIA_SH250x10:5.2.15_100 reference_value: -5.784 group: Se tags: "Se-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.15 12selenazole3one ... nitromethane 1.05 curve: 5.2.15 curve_name: 12selenazole3one ... nitromethane curve_x: 1.05 shortname: 5.2.15_1.05_12selenazole3one--nitromethane geometry: NCIA_SH250x10:5.2.15_105 reference_value: -5.548 group: Se tags: "Se-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.15 12selenazole3one ... nitromethane 1.10 curve: 5.2.15 curve_name: 12selenazole3one ... nitromethane curve_x: 1.10 shortname: 5.2.15_1.10_12selenazole3one--nitromethane geometry: NCIA_SH250x10:5.2.15_110 reference_value: -5.120 group: Se tags: "Se-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.15 12selenazole3one ... nitromethane 1.25 curve: 5.2.15 curve_name: 12selenazole3one ... nitromethane curve_x: 1.25 shortname: 5.2.15_1.25_12selenazole3one--nitromethane geometry: NCIA_SH250x10:5.2.15_125 reference_value: -3.662 group: Se tags: "Se-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.15 12selenazole3one ... nitromethane 1.50 curve: 5.2.15 curve_name: 12selenazole3one ... nitromethane curve_x: 1.50 shortname: 5.2.15_1.50_12selenazole3one--nitromethane geometry: NCIA_SH250x10:5.2.15_150 reference_value: -2.043 group: Se tags: "Se-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.15 12selenazole3one ... nitromethane 2.00 curve: 5.2.15 curve_name: 12selenazole3one ... nitromethane curve_x: 2.00 shortname: 5.2.15_2.00_12selenazole3one--nitromethane geometry: NCIA_SH250x10:5.2.15_200 reference_value: -0.842 group: Se tags: "Se-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.16 seleniumdifluoride ... nitromethane 0.80 curve: 5.2.16 curve_name: seleniumdifluoride ... nitromethane curve_x: 0.80 shortname: 5.2.16_0.80_seleniumdifluoride--nitromethane geometry: NCIA_SH250x10:5.2.16_080 reference_value: 0.091 group: Se tags: "Se-O,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.16 seleniumdifluoride ... nitromethane 0.85 curve: 5.2.16 curve_name: seleniumdifluoride ... nitromethane curve_x: 0.85 shortname: 5.2.16_0.85_seleniumdifluoride--nitromethane geometry: NCIA_SH250x10:5.2.16_085 reference_value: -4.093 group: Se tags: "Se-O,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.16 seleniumdifluoride ... nitromethane 0.90 curve: 5.2.16 curve_name: seleniumdifluoride ... nitromethane curve_x: 0.90 shortname: 5.2.16_0.90_seleniumdifluoride--nitromethane geometry: NCIA_SH250x10:5.2.16_090 reference_value: -6.350 group: Se tags: "Se-O,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.16 seleniumdifluoride ... nitromethane 0.95 curve: 5.2.16 curve_name: seleniumdifluoride ... nitromethane curve_x: 0.95 shortname: 5.2.16_0.95_seleniumdifluoride--nitromethane geometry: NCIA_SH250x10:5.2.16_095 reference_value: -7.364 group: Se tags: "Se-O,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.16 seleniumdifluoride ... nitromethane 1.00 curve: 5.2.16 curve_name: seleniumdifluoride ... nitromethane curve_x: 1.00 shortname: 5.2.16_1.00_seleniumdifluoride--nitromethane geometry: NCIA_SH250x10:5.2.16_100 reference_value: -7.604 group: Se tags: "Se-O,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.16 seleniumdifluoride ... nitromethane 1.05 curve: 5.2.16 curve_name: seleniumdifluoride ... nitromethane curve_x: 1.05 shortname: 5.2.16_1.05_seleniumdifluoride--nitromethane geometry: NCIA_SH250x10:5.2.16_105 reference_value: -7.388 group: Se tags: "Se-O,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.16 seleniumdifluoride ... nitromethane 1.10 curve: 5.2.16 curve_name: seleniumdifluoride ... nitromethane curve_x: 1.10 shortname: 5.2.16_1.10_seleniumdifluoride--nitromethane geometry: NCIA_SH250x10:5.2.16_110 reference_value: -6.925 group: Se tags: "Se-O,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.16 seleniumdifluoride ... nitromethane 1.25 curve: 5.2.16 curve_name: seleniumdifluoride ... nitromethane curve_x: 1.25 shortname: 5.2.16_1.25_seleniumdifluoride--nitromethane geometry: NCIA_SH250x10:5.2.16_125 reference_value: -5.135 group: Se tags: "Se-O,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.16 seleniumdifluoride ... nitromethane 1.50 curve: 5.2.16 curve_name: seleniumdifluoride ... nitromethane curve_x: 1.50 shortname: 5.2.16_1.50_seleniumdifluoride--nitromethane geometry: NCIA_SH250x10:5.2.16_150 reference_value: -2.862 group: Se tags: "Se-O,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.16 seleniumdifluoride ... nitromethane 2.00 curve: 5.2.16 curve_name: seleniumdifluoride ... nitromethane curve_x: 2.00 shortname: 5.2.16_2.00_seleniumdifluoride--nitromethane geometry: NCIA_SH250x10:5.2.16_200 reference_value: -1.062 group: Se tags: "Se-O,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.17 carbonylselenide ... pyridine-N-oxide 0.80 curve: 5.2.17 curve_name: carbonylselenide ... pyridine-N-oxide curve_x: 0.80 shortname: 5.2.17_0.80_carbonylselenide--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.17_080 reference_value: 1.203 group: Se tags: "Se-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.17 carbonylselenide ... pyridine-N-oxide 0.85 curve: 5.2.17 curve_name: carbonylselenide ... pyridine-N-oxide curve_x: 0.85 shortname: 5.2.17_0.85_carbonylselenide--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.17_085 reference_value: -2.627 group: Se tags: "Se-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.17 carbonylselenide ... pyridine-N-oxide 0.90 curve: 5.2.17 curve_name: carbonylselenide ... pyridine-N-oxide curve_x: 0.90 shortname: 5.2.17_0.90_carbonylselenide--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.17_090 reference_value: -4.518 group: Se tags: "Se-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.17 carbonylselenide ... pyridine-N-oxide 0.95 curve: 5.2.17 curve_name: carbonylselenide ... pyridine-N-oxide curve_x: 0.95 shortname: 5.2.17_0.95_carbonylselenide--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.17_095 reference_value: -5.245 group: Se tags: "Se-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.17 carbonylselenide ... pyridine-N-oxide 1.00 curve: 5.2.17 curve_name: carbonylselenide ... pyridine-N-oxide curve_x: 1.00 shortname: 5.2.17_1.00_carbonylselenide--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.17_100 reference_value: -5.308 group: Se tags: "Se-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.17 carbonylselenide ... pyridine-N-oxide 1.05 curve: 5.2.17 curve_name: carbonylselenide ... pyridine-N-oxide curve_x: 1.05 shortname: 5.2.17_1.05_carbonylselenide--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.17_105 reference_value: -5.016 group: Se tags: "Se-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.17 carbonylselenide ... pyridine-N-oxide 1.10 curve: 5.2.17 curve_name: carbonylselenide ... pyridine-N-oxide curve_x: 1.10 shortname: 5.2.17_1.10_carbonylselenide--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.17_110 reference_value: -4.558 group: Se tags: "Se-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.17 carbonylselenide ... pyridine-N-oxide 1.25 curve: 5.2.17 curve_name: carbonylselenide ... pyridine-N-oxide curve_x: 1.25 shortname: 5.2.17_1.25_carbonylselenide--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.17_125 reference_value: -3.075 group: Se tags: "Se-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.17 carbonylselenide ... pyridine-N-oxide 1.50 curve: 5.2.17 curve_name: carbonylselenide ... pyridine-N-oxide curve_x: 1.50 shortname: 5.2.17_1.50_carbonylselenide--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.17_150 reference_value: -1.490 group: Se tags: "Se-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.17 carbonylselenide ... pyridine-N-oxide 2.00 curve: 5.2.17 curve_name: carbonylselenide ... pyridine-N-oxide curve_x: 2.00 shortname: 5.2.17_2.00_carbonylselenide--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.17_200 reference_value: -0.450 group: Se tags: "Se-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.18 difluorodiselane ... pyridine-N-oxide 0.80 curve: 5.2.18 curve_name: difluorodiselane ... pyridine-N-oxide curve_x: 0.80 shortname: 5.2.18_0.80_difluorodiselane--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.18_080 reference_value: 0.319 group: Se tags: "Se-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.18 difluorodiselane ... pyridine-N-oxide 0.85 curve: 5.2.18 curve_name: difluorodiselane ... pyridine-N-oxide curve_x: 0.85 shortname: 5.2.18_0.85_difluorodiselane--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.18_085 reference_value: -4.877 group: Se tags: "Se-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.18 difluorodiselane ... pyridine-N-oxide 0.90 curve: 5.2.18 curve_name: difluorodiselane ... pyridine-N-oxide curve_x: 0.90 shortname: 5.2.18_0.90_difluorodiselane--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.18_090 reference_value: -7.469 group: Se tags: "Se-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.18 difluorodiselane ... pyridine-N-oxide 0.95 curve: 5.2.18 curve_name: difluorodiselane ... pyridine-N-oxide curve_x: 0.95 shortname: 5.2.18_0.95_difluorodiselane--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.18_095 reference_value: -8.471 group: Se tags: "Se-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.18 difluorodiselane ... pyridine-N-oxide 1.00 curve: 5.2.18 curve_name: difluorodiselane ... pyridine-N-oxide curve_x: 1.00 shortname: 5.2.18_1.00_difluorodiselane--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.18_100 reference_value: -8.546 group: Se tags: "Se-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.18 difluorodiselane ... pyridine-N-oxide 1.05 curve: 5.2.18 curve_name: difluorodiselane ... pyridine-N-oxide curve_x: 1.05 shortname: 5.2.18_1.05_difluorodiselane--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.18_105 reference_value: -8.112 group: Se tags: "Se-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.18 difluorodiselane ... pyridine-N-oxide 1.10 curve: 5.2.18 curve_name: difluorodiselane ... pyridine-N-oxide curve_x: 1.10 shortname: 5.2.18_1.10_difluorodiselane--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.18_110 reference_value: -7.433 group: Se tags: "Se-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.18 difluorodiselane ... pyridine-N-oxide 1.25 curve: 5.2.18 curve_name: difluorodiselane ... pyridine-N-oxide curve_x: 1.25 shortname: 5.2.18_1.25_difluorodiselane--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.18_125 reference_value: -5.187 group: Se tags: "Se-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.18 difluorodiselane ... pyridine-N-oxide 1.50 curve: 5.2.18 curve_name: difluorodiselane ... pyridine-N-oxide curve_x: 1.50 shortname: 5.2.18_1.50_difluorodiselane--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.18_150 reference_value: -2.682 group: Se tags: "Se-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.18 difluorodiselane ... pyridine-N-oxide 2.00 curve: 5.2.18 curve_name: difluorodiselane ... pyridine-N-oxide curve_x: 2.00 shortname: 5.2.18_2.00_difluorodiselane--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.18_200 reference_value: -0.916 group: Se tags: "Se-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.19 difluoroselenoformaldehyde ... pyridine-N-oxide 0.80 curve: 5.2.19 curve_name: difluoroselenoformaldehyde ... pyridine-N-oxide curve_x: 0.80 shortname: 5.2.19_0.80_difluoroselenoformaldehyde--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.19_080 reference_value: 1.324 group: Se tags: "Se-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.19 difluoroselenoformaldehyde ... pyridine-N-oxide 0.85 curve: 5.2.19 curve_name: difluoroselenoformaldehyde ... pyridine-N-oxide curve_x: 0.85 shortname: 5.2.19_0.85_difluoroselenoformaldehyde--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.19_085 reference_value: -2.189 group: Se tags: "Se-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.19 difluoroselenoformaldehyde ... pyridine-N-oxide 0.90 curve: 5.2.19 curve_name: difluoroselenoformaldehyde ... pyridine-N-oxide curve_x: 0.90 shortname: 5.2.19_0.90_difluoroselenoformaldehyde--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.19_090 reference_value: -3.912 group: Se tags: "Se-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.19 difluoroselenoformaldehyde ... pyridine-N-oxide 0.95 curve: 5.2.19 curve_name: difluoroselenoformaldehyde ... pyridine-N-oxide curve_x: 0.95 shortname: 5.2.19_0.95_difluoroselenoformaldehyde--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.19_095 reference_value: -4.569 group: Se tags: "Se-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.19 difluoroselenoformaldehyde ... pyridine-N-oxide 1.00 curve: 5.2.19 curve_name: difluoroselenoformaldehyde ... pyridine-N-oxide curve_x: 1.00 shortname: 5.2.19_1.00_difluoroselenoformaldehyde--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.19_100 reference_value: -4.618 group: Se tags: "Se-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.19 difluoroselenoformaldehyde ... pyridine-N-oxide 1.05 curve: 5.2.19 curve_name: difluoroselenoformaldehyde ... pyridine-N-oxide curve_x: 1.05 shortname: 5.2.19_1.05_difluoroselenoformaldehyde--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.19_105 reference_value: -4.348 group: Se tags: "Se-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.19 difluoroselenoformaldehyde ... pyridine-N-oxide 1.10 curve: 5.2.19 curve_name: difluoroselenoformaldehyde ... pyridine-N-oxide curve_x: 1.10 shortname: 5.2.19_1.10_difluoroselenoformaldehyde--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.19_110 reference_value: -3.931 group: Se tags: "Se-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.19 difluoroselenoformaldehyde ... pyridine-N-oxide 1.25 curve: 5.2.19 curve_name: difluoroselenoformaldehyde ... pyridine-N-oxide curve_x: 1.25 shortname: 5.2.19_1.25_difluoroselenoformaldehyde--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.19_125 reference_value: -2.600 group: Se tags: "Se-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.19 difluoroselenoformaldehyde ... pyridine-N-oxide 1.50 curve: 5.2.19 curve_name: difluoroselenoformaldehyde ... pyridine-N-oxide curve_x: 1.50 shortname: 5.2.19_1.50_difluoroselenoformaldehyde--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.19_150 reference_value: -1.208 group: Se tags: "Se-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.19 difluoroselenoformaldehyde ... pyridine-N-oxide 2.00 curve: 5.2.19 curve_name: difluoroselenoformaldehyde ... pyridine-N-oxide curve_x: 2.00 shortname: 5.2.19_2.00_difluoroselenoformaldehyde--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.19_200 reference_value: -0.332 group: Se tags: "Se-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.20 methylselenocyanate ... pyridine-N-oxide 0.80 curve: 5.2.20 curve_name: methylselenocyanate ... pyridine-N-oxide curve_x: 0.80 shortname: 5.2.20_0.80_methylselenocyanate--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.20_080 reference_value: -1.525 group: Se tags: "Se-O,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.20 methylselenocyanate ... pyridine-N-oxide 0.85 curve: 5.2.20 curve_name: methylselenocyanate ... pyridine-N-oxide curve_x: 0.85 shortname: 5.2.20_0.85_methylselenocyanate--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.20_085 reference_value: -5.782 group: Se tags: "Se-O,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.20 methylselenocyanate ... pyridine-N-oxide 0.90 curve: 5.2.20 curve_name: methylselenocyanate ... pyridine-N-oxide curve_x: 0.90 shortname: 5.2.20_0.90_methylselenocyanate--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.20_090 reference_value: -7.920 group: Se tags: "Se-O,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.20 methylselenocyanate ... pyridine-N-oxide 0.95 curve: 5.2.20 curve_name: methylselenocyanate ... pyridine-N-oxide curve_x: 0.95 shortname: 5.2.20_0.95_methylselenocyanate--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.20_095 reference_value: -8.756 group: Se tags: "Se-O,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.20 methylselenocyanate ... pyridine-N-oxide 1.00 curve: 5.2.20 curve_name: methylselenocyanate ... pyridine-N-oxide curve_x: 1.00 shortname: 5.2.20_1.00_methylselenocyanate--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.20_100 reference_value: -8.820 group: Se tags: "Se-O,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.20 methylselenocyanate ... pyridine-N-oxide 1.05 curve: 5.2.20 curve_name: methylselenocyanate ... pyridine-N-oxide curve_x: 1.05 shortname: 5.2.20_1.05_methylselenocyanate--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.20_105 reference_value: -8.451 group: Se tags: "Se-O,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.20 methylselenocyanate ... pyridine-N-oxide 1.10 curve: 5.2.20 curve_name: methylselenocyanate ... pyridine-N-oxide curve_x: 1.10 shortname: 5.2.20_1.10_methylselenocyanate--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.20_110 reference_value: -7.862 group: Se tags: "Se-O,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.20 methylselenocyanate ... pyridine-N-oxide 1.25 curve: 5.2.20 curve_name: methylselenocyanate ... pyridine-N-oxide curve_x: 1.25 shortname: 5.2.20_1.25_methylselenocyanate--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.20_125 reference_value: -5.821 group: Se tags: "Se-O,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.20 methylselenocyanate ... pyridine-N-oxide 1.50 curve: 5.2.20 curve_name: methylselenocyanate ... pyridine-N-oxide curve_x: 1.50 shortname: 5.2.20_1.50_methylselenocyanate--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.20_150 reference_value: -3.331 group: Se tags: "Se-O,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.20 methylselenocyanate ... pyridine-N-oxide 2.00 curve: 5.2.20 curve_name: methylselenocyanate ... pyridine-N-oxide curve_x: 2.00 shortname: 5.2.20_2.00_methylselenocyanate--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.20_200 reference_value: -1.303 group: Se tags: "Se-O,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.21 12selenazole ... pyridine-N-oxide 0.80 curve: 5.2.21 curve_name: 12selenazole ... pyridine-N-oxide curve_x: 0.80 shortname: 5.2.21_0.80_12selenazole--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.21_080 reference_value: 3.626 group: Se tags: "Se-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.21 12selenazole ... pyridine-N-oxide 0.85 curve: 5.2.21 curve_name: 12selenazole ... pyridine-N-oxide curve_x: 0.85 shortname: 5.2.21_0.85_12selenazole--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.21_085 reference_value: -1.931 group: Se tags: "Se-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.21 12selenazole ... pyridine-N-oxide 0.90 curve: 5.2.21 curve_name: 12selenazole ... pyridine-N-oxide curve_x: 0.90 shortname: 5.2.21_0.90_12selenazole--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.21_090 reference_value: -4.705 group: Se tags: "Se-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.21 12selenazole ... pyridine-N-oxide 0.95 curve: 5.2.21 curve_name: 12selenazole ... pyridine-N-oxide curve_x: 0.95 shortname: 5.2.21_0.95_12selenazole--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.21_095 reference_value: -5.811 group: Se tags: "Se-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.21 12selenazole ... pyridine-N-oxide 1.00 curve: 5.2.21 curve_name: 12selenazole ... pyridine-N-oxide curve_x: 1.00 shortname: 5.2.21_1.00_12selenazole--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.21_100 reference_value: -5.971 group: Se tags: "Se-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.21 12selenazole ... pyridine-N-oxide 1.05 curve: 5.2.21 curve_name: 12selenazole ... pyridine-N-oxide curve_x: 1.05 shortname: 5.2.21_1.05_12selenazole--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.21_105 reference_value: -5.631 group: Se tags: "Se-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.21 12selenazole ... pyridine-N-oxide 1.10 curve: 5.2.21 curve_name: 12selenazole ... pyridine-N-oxide curve_x: 1.10 shortname: 5.2.21_1.10_12selenazole--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.21_110 reference_value: -5.056 group: Se tags: "Se-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.21 12selenazole ... pyridine-N-oxide 1.25 curve: 5.2.21 curve_name: 12selenazole ... pyridine-N-oxide curve_x: 1.25 shortname: 5.2.21_1.25_12selenazole--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.21_125 reference_value: -3.182 group: Se tags: "Se-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.21 12selenazole ... pyridine-N-oxide 1.50 curve: 5.2.21 curve_name: 12selenazole ... pyridine-N-oxide curve_x: 1.50 shortname: 5.2.21_1.50_12selenazole--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.21_150 reference_value: -1.267 group: Se tags: "Se-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.21 12selenazole ... pyridine-N-oxide 2.00 curve: 5.2.21 curve_name: 12selenazole ... pyridine-N-oxide curve_x: 2.00 shortname: 5.2.21_2.00_12selenazole--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.21_200 reference_value: -0.191 group: Se tags: "Se-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.22 selenophene3one ... pyridine-N-oxide 0.80 curve: 5.2.22 curve_name: selenophene3one ... pyridine-N-oxide curve_x: 0.80 shortname: 5.2.22_0.80_selenophene3one--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.22_080 reference_value: -0.984 group: Se tags: "Se-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.22 selenophene3one ... pyridine-N-oxide 0.85 curve: 5.2.22 curve_name: selenophene3one ... pyridine-N-oxide curve_x: 0.85 shortname: 5.2.22_0.85_selenophene3one--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.22_085 reference_value: -4.426 group: Se tags: "Se-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.22 selenophene3one ... pyridine-N-oxide 0.90 curve: 5.2.22 curve_name: selenophene3one ... pyridine-N-oxide curve_x: 0.90 shortname: 5.2.22_0.90_selenophene3one--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.22_090 reference_value: -6.135 group: Se tags: "Se-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.22 selenophene3one ... pyridine-N-oxide 0.95 curve: 5.2.22 curve_name: selenophene3one ... pyridine-N-oxide curve_x: 0.95 shortname: 5.2.22_0.95_selenophene3one--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.22_095 reference_value: -6.785 group: Se tags: "Se-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.22 selenophene3one ... pyridine-N-oxide 1.00 curve: 5.2.22 curve_name: selenophene3one ... pyridine-N-oxide curve_x: 1.00 shortname: 5.2.22_1.00_selenophene3one--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.22_100 reference_value: -6.814 group: Se tags: "Se-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.22 selenophene3one ... pyridine-N-oxide 1.05 curve: 5.2.22 curve_name: selenophene3one ... pyridine-N-oxide curve_x: 1.05 shortname: 5.2.22_1.05_selenophene3one--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.22_105 reference_value: -6.497 group: Se tags: "Se-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.22 selenophene3one ... pyridine-N-oxide 1.10 curve: 5.2.22 curve_name: selenophene3one ... pyridine-N-oxide curve_x: 1.10 shortname: 5.2.22_1.10_selenophene3one--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.22_110 reference_value: -6.007 group: Se tags: "Se-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.22 selenophene3one ... pyridine-N-oxide 1.25 curve: 5.2.22 curve_name: selenophene3one ... pyridine-N-oxide curve_x: 1.25 shortname: 5.2.22_1.25_selenophene3one--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.22_125 reference_value: -4.348 group: Se tags: "Se-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.22 selenophene3one ... pyridine-N-oxide 1.50 curve: 5.2.22 curve_name: selenophene3one ... pyridine-N-oxide curve_x: 1.50 shortname: 5.2.22_1.50_selenophene3one--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.22_150 reference_value: -2.368 group: Se tags: "Se-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 5.2.22 selenophene3one ... pyridine-N-oxide 2.00 curve: 5.2.22 curve_name: selenophene3one ... pyridine-N-oxide curve_x: 2.00 shortname: 5.2.22_2.00_selenophene3one--pyridine-N-oxide geometry: NCIA_SH250x10:5.2.22_200 reference_value: -0.827 group: Se tags: "Se-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.01 perfluorodimethylcyanophosphine ... acetonitrile 0.80 curve: 6.1.01 curve_name: perfluorodimethylcyanophosphine ... acetonitrile curve_x: 0.80 shortname: 6.1.01_0.80_perfluorodimethylcyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.01_080 reference_value: 0.654 group: P tags: "P-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.01 perfluorodimethylcyanophosphine ... acetonitrile 0.85 curve: 6.1.01 curve_name: perfluorodimethylcyanophosphine ... acetonitrile curve_x: 0.85 shortname: 6.1.01_0.85_perfluorodimethylcyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.01_085 reference_value: -2.063 group: P tags: "P-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.01 perfluorodimethylcyanophosphine ... acetonitrile 0.90 curve: 6.1.01 curve_name: perfluorodimethylcyanophosphine ... acetonitrile curve_x: 0.90 shortname: 6.1.01_0.90_perfluorodimethylcyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.01_090 reference_value: -3.557 group: P tags: "P-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.01 perfluorodimethylcyanophosphine ... acetonitrile 0.95 curve: 6.1.01 curve_name: perfluorodimethylcyanophosphine ... acetonitrile curve_x: 0.95 shortname: 6.1.01_0.95_perfluorodimethylcyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.01_095 reference_value: -4.241 group: P tags: "P-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.01 perfluorodimethylcyanophosphine ... acetonitrile 1.00 curve: 6.1.01 curve_name: perfluorodimethylcyanophosphine ... acetonitrile curve_x: 1.00 shortname: 6.1.01_1.00_perfluorodimethylcyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.01_100 reference_value: -4.418 group: P tags: "P-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.01 perfluorodimethylcyanophosphine ... acetonitrile 1.05 curve: 6.1.01 curve_name: perfluorodimethylcyanophosphine ... acetonitrile curve_x: 1.05 shortname: 6.1.01_1.05_perfluorodimethylcyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.01_105 reference_value: -4.295 group: P tags: "P-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.01 perfluorodimethylcyanophosphine ... acetonitrile 1.10 curve: 6.1.01 curve_name: perfluorodimethylcyanophosphine ... acetonitrile curve_x: 1.10 shortname: 6.1.01_1.10_perfluorodimethylcyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.01_110 reference_value: -4.013 group: P tags: "P-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.01 perfluorodimethylcyanophosphine ... acetonitrile 1.25 curve: 6.1.01 curve_name: perfluorodimethylcyanophosphine ... acetonitrile curve_x: 1.25 shortname: 6.1.01_1.25_perfluorodimethylcyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.01_125 reference_value: -2.918 group: P tags: "P-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.01 perfluorodimethylcyanophosphine ... acetonitrile 1.50 curve: 6.1.01 curve_name: perfluorodimethylcyanophosphine ... acetonitrile curve_x: 1.50 shortname: 6.1.01_1.50_perfluorodimethylcyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.01_150 reference_value: -1.579 group: P tags: "P-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.01 perfluorodimethylcyanophosphine ... acetonitrile 2.00 curve: 6.1.01 curve_name: perfluorodimethylcyanophosphine ... acetonitrile curve_x: 2.00 shortname: 6.1.01_2.00_perfluorodimethylcyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.01_200 reference_value: -0.588 group: P tags: "P-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.02 fluorobromocyanophosphine ... acetonitrile 0.80 curve: 6.1.02 curve_name: fluorobromocyanophosphine ... acetonitrile curve_x: 0.80 shortname: 6.1.02_0.80_fluorobromocyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.02_080 reference_value: 2.086 group: P tags: "P-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.02 fluorobromocyanophosphine ... acetonitrile 0.85 curve: 6.1.02 curve_name: fluorobromocyanophosphine ... acetonitrile curve_x: 0.85 shortname: 6.1.02_0.85_fluorobromocyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.02_085 reference_value: -2.872 group: P tags: "P-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.02 fluorobromocyanophosphine ... acetonitrile 0.90 curve: 6.1.02 curve_name: fluorobromocyanophosphine ... acetonitrile curve_x: 0.90 shortname: 6.1.02_0.90_fluorobromocyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.02_090 reference_value: -5.498 group: P tags: "P-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.02 fluorobromocyanophosphine ... acetonitrile 0.95 curve: 6.1.02 curve_name: fluorobromocyanophosphine ... acetonitrile curve_x: 0.95 shortname: 6.1.02_0.95_fluorobromocyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.02_095 reference_value: -6.656 group: P tags: "P-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.02 fluorobromocyanophosphine ... acetonitrile 1.00 curve: 6.1.02 curve_name: fluorobromocyanophosphine ... acetonitrile curve_x: 1.00 shortname: 6.1.02_1.00_fluorobromocyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.02_100 reference_value: -6.930 group: P tags: "P-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.02 fluorobromocyanophosphine ... acetonitrile 1.05 curve: 6.1.02 curve_name: fluorobromocyanophosphine ... acetonitrile curve_x: 1.05 shortname: 6.1.02_1.05_fluorobromocyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.02_105 reference_value: -6.703 group: P tags: "P-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.02 fluorobromocyanophosphine ... acetonitrile 1.10 curve: 6.1.02 curve_name: fluorobromocyanophosphine ... acetonitrile curve_x: 1.10 shortname: 6.1.02_1.10_fluorobromocyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.02_110 reference_value: -6.219 group: P tags: "P-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.02 fluorobromocyanophosphine ... acetonitrile 1.25 curve: 6.1.02 curve_name: fluorobromocyanophosphine ... acetonitrile curve_x: 1.25 shortname: 6.1.02_1.25_fluorobromocyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.02_125 reference_value: -4.433 group: P tags: "P-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.02 fluorobromocyanophosphine ... acetonitrile 1.50 curve: 6.1.02 curve_name: fluorobromocyanophosphine ... acetonitrile curve_x: 1.50 shortname: 6.1.02_1.50_fluorobromocyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.02_150 reference_value: -2.344 group: P tags: "P-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.02 fluorobromocyanophosphine ... acetonitrile 2.00 curve: 6.1.02 curve_name: fluorobromocyanophosphine ... acetonitrile curve_x: 2.00 shortname: 6.1.02_2.00_fluorobromocyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.02_200 reference_value: -0.825 group: P tags: "P-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.03 fluorophosphine ... acetonitrile 0.80 curve: 6.1.03 curve_name: fluorophosphine ... acetonitrile curve_x: 0.80 shortname: 6.1.03_0.80_fluorophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.03_080 reference_value: 0.577 group: P tags: "P-N,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.03 fluorophosphine ... acetonitrile 0.85 curve: 6.1.03 curve_name: fluorophosphine ... acetonitrile curve_x: 0.85 shortname: 6.1.03_0.85_fluorophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.03_085 reference_value: -2.434 group: P tags: "P-N,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.03 fluorophosphine ... acetonitrile 0.90 curve: 6.1.03 curve_name: fluorophosphine ... acetonitrile curve_x: 0.90 shortname: 6.1.03_0.90_fluorophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.03_090 reference_value: -4.138 group: P tags: "P-N,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.03 fluorophosphine ... acetonitrile 0.95 curve: 6.1.03 curve_name: fluorophosphine ... acetonitrile curve_x: 0.95 shortname: 6.1.03_0.95_fluorophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.03_095 reference_value: -4.948 group: P tags: "P-N,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.03 fluorophosphine ... acetonitrile 1.00 curve: 6.1.03 curve_name: fluorophosphine ... acetonitrile curve_x: 1.00 shortname: 6.1.03_1.00_fluorophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.03_100 reference_value: -5.173 group: P tags: "P-N,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.03 fluorophosphine ... acetonitrile 1.05 curve: 6.1.03 curve_name: fluorophosphine ... acetonitrile curve_x: 1.05 shortname: 6.1.03_1.05_fluorophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.03_105 reference_value: -5.041 group: P tags: "P-N,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.03 fluorophosphine ... acetonitrile 1.10 curve: 6.1.03 curve_name: fluorophosphine ... acetonitrile curve_x: 1.10 shortname: 6.1.03_1.10_fluorophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.03_110 reference_value: -4.712 group: P tags: "P-N,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.03 fluorophosphine ... acetonitrile 1.25 curve: 6.1.03 curve_name: fluorophosphine ... acetonitrile curve_x: 1.25 shortname: 6.1.03_1.25_fluorophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.03_125 reference_value: -3.409 group: P tags: "P-N,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.03 fluorophosphine ... acetonitrile 1.50 curve: 6.1.03 curve_name: fluorophosphine ... acetonitrile curve_x: 1.50 shortname: 6.1.03_1.50_fluorophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.03_150 reference_value: -1.823 group: P tags: "P-N,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.03 fluorophosphine ... acetonitrile 2.00 curve: 6.1.03 curve_name: fluorophosphine ... acetonitrile curve_x: 2.00 shortname: 6.1.03_2.00_fluorophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.03_200 reference_value: -0.675 group: P tags: "P-N,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.04 tricyanophosphine ... acetonitrile 0.80 curve: 6.1.04 curve_name: tricyanophosphine ... acetonitrile curve_x: 0.80 shortname: 6.1.04_0.80_tricyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.04_080 reference_value: 0.988 group: P tags: "P-N,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.04 tricyanophosphine ... acetonitrile 0.85 curve: 6.1.04 curve_name: tricyanophosphine ... acetonitrile curve_x: 0.85 shortname: 6.1.04_0.85_tricyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.04_085 reference_value: -4.235 group: P tags: "P-N,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.04 tricyanophosphine ... acetonitrile 0.90 curve: 6.1.04 curve_name: tricyanophosphine ... acetonitrile curve_x: 0.90 shortname: 6.1.04_0.90_tricyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.04_090 reference_value: -7.071 group: P tags: "P-N,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.04 tricyanophosphine ... acetonitrile 0.95 curve: 6.1.04 curve_name: tricyanophosphine ... acetonitrile curve_x: 0.95 shortname: 6.1.04_0.95_tricyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.04_095 reference_value: -8.359 group: P tags: "P-N,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.04 tricyanophosphine ... acetonitrile 1.00 curve: 6.1.04 curve_name: tricyanophosphine ... acetonitrile curve_x: 1.00 shortname: 6.1.04_1.00_tricyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.04_100 reference_value: -8.684 group: P tags: "P-N,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.04 tricyanophosphine ... acetonitrile 1.05 curve: 6.1.04 curve_name: tricyanophosphine ... acetonitrile curve_x: 1.05 shortname: 6.1.04_1.05_tricyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.04_105 reference_value: -8.442 group: P tags: "P-N,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.04 tricyanophosphine ... acetonitrile 1.10 curve: 6.1.04 curve_name: tricyanophosphine ... acetonitrile curve_x: 1.10 shortname: 6.1.04_1.10_tricyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.04_110 reference_value: -7.893 group: P tags: "P-N,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.04 tricyanophosphine ... acetonitrile 1.25 curve: 6.1.04 curve_name: tricyanophosphine ... acetonitrile curve_x: 1.25 shortname: 6.1.04_1.25_tricyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.04_125 reference_value: -5.777 group: P tags: "P-N,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.04 tricyanophosphine ... acetonitrile 1.50 curve: 6.1.04 curve_name: tricyanophosphine ... acetonitrile curve_x: 1.50 shortname: 6.1.04_1.50_tricyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.04_150 reference_value: -3.150 group: P tags: "P-N,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.04 tricyanophosphine ... acetonitrile 2.00 curve: 6.1.04 curve_name: tricyanophosphine ... acetonitrile curve_x: 2.00 shortname: 6.1.04_2.00_tricyanophosphine--acetonitrile geometry: NCIA_SH250x10:6.1.04_200 reference_value: -1.133 group: P tags: "P-N,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.05 perfluorodimethylcyanophosphine ... pyrazine 0.80 curve: 6.1.05 curve_name: perfluorodimethylcyanophosphine ... pyrazine curve_x: 0.80 shortname: 6.1.05_0.80_perfluorodimethylcyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.05_080 reference_value: -0.223 group: P tags: "P-N,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.05 perfluorodimethylcyanophosphine ... pyrazine 0.85 curve: 6.1.05 curve_name: perfluorodimethylcyanophosphine ... pyrazine curve_x: 0.85 shortname: 6.1.05_0.85_perfluorodimethylcyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.05_085 reference_value: -4.211 group: P tags: "P-N,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.05 perfluorodimethylcyanophosphine ... pyrazine 0.90 curve: 6.1.05 curve_name: perfluorodimethylcyanophosphine ... pyrazine curve_x: 0.90 shortname: 6.1.05_0.90_perfluorodimethylcyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.05_090 reference_value: -6.370 group: P tags: "P-N,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.05 perfluorodimethylcyanophosphine ... pyrazine 0.95 curve: 6.1.05 curve_name: perfluorodimethylcyanophosphine ... pyrazine curve_x: 0.95 shortname: 6.1.05_0.95_perfluorodimethylcyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.05_095 reference_value: -7.316 group: P tags: "P-N,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.05 perfluorodimethylcyanophosphine ... pyrazine 1.00 curve: 6.1.05 curve_name: perfluorodimethylcyanophosphine ... pyrazine curve_x: 1.00 shortname: 6.1.05_1.00_perfluorodimethylcyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.05_100 reference_value: -7.498 group: P tags: "P-N,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.05 perfluorodimethylcyanophosphine ... pyrazine 1.05 curve: 6.1.05 curve_name: perfluorodimethylcyanophosphine ... pyrazine curve_x: 1.05 shortname: 6.1.05_1.05_perfluorodimethylcyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.05_105 reference_value: -7.222 group: P tags: "P-N,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.05 perfluorodimethylcyanophosphine ... pyrazine 1.10 curve: 6.1.05 curve_name: perfluorodimethylcyanophosphine ... pyrazine curve_x: 1.10 shortname: 6.1.05_1.10_perfluorodimethylcyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.05_110 reference_value: -6.697 group: P tags: "P-N,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.05 perfluorodimethylcyanophosphine ... pyrazine 1.25 curve: 6.1.05 curve_name: perfluorodimethylcyanophosphine ... pyrazine curve_x: 1.25 shortname: 6.1.05_1.25_perfluorodimethylcyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.05_125 reference_value: -4.734 group: P tags: "P-N,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.05 perfluorodimethylcyanophosphine ... pyrazine 1.50 curve: 6.1.05 curve_name: perfluorodimethylcyanophosphine ... pyrazine curve_x: 1.50 shortname: 6.1.05_1.50_perfluorodimethylcyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.05_150 reference_value: -2.301 group: P tags: "P-N,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.05 perfluorodimethylcyanophosphine ... pyrazine 2.00 curve: 6.1.05 curve_name: perfluorodimethylcyanophosphine ... pyrazine curve_x: 2.00 shortname: 6.1.05_2.00_perfluorodimethylcyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.05_200 reference_value: -0.583 group: P tags: "P-N,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.06 bis(difluorophosphanyl)thioether ... pyrazine 0.80 curve: 6.1.06 curve_name: bis(difluorophosphanyl)thioether ... pyrazine curve_x: 0.80 shortname: 6.1.06_0.80_bisdifluorophosphanylthioether--pyrazine geometry: NCIA_SH250x10:6.1.06_080 reference_value: -0.737 group: P tags: "P-N,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.06 bis(difluorophosphanyl)thioether ... pyrazine 0.85 curve: 6.1.06 curve_name: bis(difluorophosphanyl)thioether ... pyrazine curve_x: 0.85 shortname: 6.1.06_0.85_bisdifluorophosphanylthioether--pyrazine geometry: NCIA_SH250x10:6.1.06_085 reference_value: -3.696 group: P tags: "P-N,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.06 bis(difluorophosphanyl)thioether ... pyrazine 0.90 curve: 6.1.06 curve_name: bis(difluorophosphanyl)thioether ... pyrazine curve_x: 0.90 shortname: 6.1.06_0.90_bisdifluorophosphanylthioether--pyrazine geometry: NCIA_SH250x10:6.1.06_090 reference_value: -5.262 group: P tags: "P-N,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.06 bis(difluorophosphanyl)thioether ... pyrazine 0.95 curve: 6.1.06 curve_name: bis(difluorophosphanyl)thioether ... pyrazine curve_x: 0.95 shortname: 6.1.06_0.95_bisdifluorophosphanylthioether--pyrazine geometry: NCIA_SH250x10:6.1.06_095 reference_value: -5.936 group: P tags: "P-N,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.06 bis(difluorophosphanyl)thioether ... pyrazine 1.00 curve: 6.1.06 curve_name: bis(difluorophosphanyl)thioether ... pyrazine curve_x: 1.00 shortname: 6.1.06_1.00_bisdifluorophosphanylthioether--pyrazine geometry: NCIA_SH250x10:6.1.06_100 reference_value: -6.045 group: P tags: "P-N,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.06 bis(difluorophosphanyl)thioether ... pyrazine 1.05 curve: 6.1.06 curve_name: bis(difluorophosphanyl)thioether ... pyrazine curve_x: 1.05 shortname: 6.1.06_1.05_bisdifluorophosphanylthioether--pyrazine geometry: NCIA_SH250x10:6.1.06_105 reference_value: -5.810 group: P tags: "P-N,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.06 bis(difluorophosphanyl)thioether ... pyrazine 1.10 curve: 6.1.06 curve_name: bis(difluorophosphanyl)thioether ... pyrazine curve_x: 1.10 shortname: 6.1.06_1.10_bisdifluorophosphanylthioether--pyrazine geometry: NCIA_SH250x10:6.1.06_110 reference_value: -5.382 group: P tags: "P-N,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.06 bis(difluorophosphanyl)thioether ... pyrazine 1.25 curve: 6.1.06 curve_name: bis(difluorophosphanyl)thioether ... pyrazine curve_x: 1.25 shortname: 6.1.06_1.25_bisdifluorophosphanylthioether--pyrazine geometry: NCIA_SH250x10:6.1.06_125 reference_value: -3.785 group: P tags: "P-N,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.06 bis(difluorophosphanyl)thioether ... pyrazine 1.50 curve: 6.1.06 curve_name: bis(difluorophosphanyl)thioether ... pyrazine curve_x: 1.50 shortname: 6.1.06_1.50_bisdifluorophosphanylthioether--pyrazine geometry: NCIA_SH250x10:6.1.06_150 reference_value: -1.811 group: P tags: "P-N,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.06 bis(difluorophosphanyl)thioether ... pyrazine 2.00 curve: 6.1.06 curve_name: bis(difluorophosphanyl)thioether ... pyrazine curve_x: 2.00 shortname: 6.1.06_2.00_bisdifluorophosphanylthioether--pyrazine geometry: NCIA_SH250x10:6.1.06_200 reference_value: -0.448 group: P tags: "P-N,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.07 fluorobromocyanophosphine ... pyrazine 0.80 curve: 6.1.07 curve_name: fluorobromocyanophosphine ... pyrazine curve_x: 0.80 shortname: 6.1.07_0.80_fluorobromocyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.07_080 reference_value: -1.658 group: P tags: "P-N,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.07 fluorobromocyanophosphine ... pyrazine 0.85 curve: 6.1.07 curve_name: fluorobromocyanophosphine ... pyrazine curve_x: 0.85 shortname: 6.1.07_0.85_fluorobromocyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.07_085 reference_value: -6.169 group: P tags: "P-N,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.07 fluorobromocyanophosphine ... pyrazine 0.90 curve: 6.1.07 curve_name: fluorobromocyanophosphine ... pyrazine curve_x: 0.90 shortname: 6.1.07_0.90_fluorobromocyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.07_090 reference_value: -8.528 group: P tags: "P-N,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.07 fluorobromocyanophosphine ... pyrazine 0.95 curve: 6.1.07 curve_name: fluorobromocyanophosphine ... pyrazine curve_x: 0.95 shortname: 6.1.07_0.95_fluorobromocyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.07_095 reference_value: -9.510 group: P tags: "P-N,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.07 fluorobromocyanophosphine ... pyrazine 1.00 curve: 6.1.07 curve_name: fluorobromocyanophosphine ... pyrazine curve_x: 1.00 shortname: 6.1.07_1.00_fluorobromocyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.07_100 reference_value: -9.633 group: P tags: "P-N,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.07 fluorobromocyanophosphine ... pyrazine 1.05 curve: 6.1.07 curve_name: fluorobromocyanophosphine ... pyrazine curve_x: 1.05 shortname: 6.1.07_1.05_fluorobromocyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.07_105 reference_value: -9.243 group: P tags: "P-N,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.07 fluorobromocyanophosphine ... pyrazine 1.10 curve: 6.1.07 curve_name: fluorobromocyanophosphine ... pyrazine curve_x: 1.10 shortname: 6.1.07_1.10_fluorobromocyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.07_110 reference_value: -8.569 group: P tags: "P-N,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.07 fluorobromocyanophosphine ... pyrazine 1.25 curve: 6.1.07 curve_name: fluorobromocyanophosphine ... pyrazine curve_x: 1.25 shortname: 6.1.07_1.25_fluorobromocyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.07_125 reference_value: -6.106 group: P tags: "P-N,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.07 fluorobromocyanophosphine ... pyrazine 1.50 curve: 6.1.07 curve_name: fluorobromocyanophosphine ... pyrazine curve_x: 1.50 shortname: 6.1.07_1.50_fluorobromocyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.07_150 reference_value: -3.023 group: P tags: "P-N,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.07 fluorobromocyanophosphine ... pyrazine 2.00 curve: 6.1.07 curve_name: fluorobromocyanophosphine ... pyrazine curve_x: 2.00 shortname: 6.1.07_2.00_fluorobromocyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.07_200 reference_value: -0.776 group: P tags: "P-N,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.08 fluorophosphine ... pyrazine 0.80 curve: 6.1.08 curve_name: fluorophosphine ... pyrazine curve_x: 0.80 shortname: 6.1.08_0.80_fluorophosphine--pyrazine geometry: NCIA_SH250x10:6.1.08_080 reference_value: -1.078 group: P tags: "P-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.08 fluorophosphine ... pyrazine 0.85 curve: 6.1.08 curve_name: fluorophosphine ... pyrazine curve_x: 0.85 shortname: 6.1.08_0.85_fluorophosphine--pyrazine geometry: NCIA_SH250x10:6.1.08_085 reference_value: -4.874 group: P tags: "P-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.08 fluorophosphine ... pyrazine 0.90 curve: 6.1.08 curve_name: fluorophosphine ... pyrazine curve_x: 0.90 shortname: 6.1.08_0.90_fluorophosphine--pyrazine geometry: NCIA_SH250x10:6.1.08_090 reference_value: -6.852 group: P tags: "P-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.08 fluorophosphine ... pyrazine 0.95 curve: 6.1.08 curve_name: fluorophosphine ... pyrazine curve_x: 0.95 shortname: 6.1.08_0.95_fluorophosphine--pyrazine geometry: NCIA_SH250x10:6.1.08_095 reference_value: -7.678 group: P tags: "P-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.08 fluorophosphine ... pyrazine 1.00 curve: 6.1.08 curve_name: fluorophosphine ... pyrazine curve_x: 1.00 shortname: 6.1.08_1.00_fluorophosphine--pyrazine geometry: NCIA_SH250x10:6.1.08_100 reference_value: -7.785 group: P tags: "P-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.08 fluorophosphine ... pyrazine 1.05 curve: 6.1.08 curve_name: fluorophosphine ... pyrazine curve_x: 1.05 shortname: 6.1.08_1.05_fluorophosphine--pyrazine geometry: NCIA_SH250x10:6.1.08_105 reference_value: -7.465 group: P tags: "P-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.08 fluorophosphine ... pyrazine 1.10 curve: 6.1.08 curve_name: fluorophosphine ... pyrazine curve_x: 1.10 shortname: 6.1.08_1.10_fluorophosphine--pyrazine geometry: NCIA_SH250x10:6.1.08_110 reference_value: -6.908 group: P tags: "P-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.08 fluorophosphine ... pyrazine 1.25 curve: 6.1.08 curve_name: fluorophosphine ... pyrazine curve_x: 1.25 shortname: 6.1.08_1.25_fluorophosphine--pyrazine geometry: NCIA_SH250x10:6.1.08_125 reference_value: -4.877 group: P tags: "P-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.08 fluorophosphine ... pyrazine 1.50 curve: 6.1.08 curve_name: fluorophosphine ... pyrazine curve_x: 1.50 shortname: 6.1.08_1.50_fluorophosphine--pyrazine geometry: NCIA_SH250x10:6.1.08_150 reference_value: -2.388 group: P tags: "P-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.08 fluorophosphine ... pyrazine 2.00 curve: 6.1.08 curve_name: fluorophosphine ... pyrazine curve_x: 2.00 shortname: 6.1.08_2.00_fluorophosphine--pyrazine geometry: NCIA_SH250x10:6.1.08_200 reference_value: -0.651 group: P tags: "P-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.09 tricyanophosphine ... pyrazine 0.80 curve: 6.1.09 curve_name: tricyanophosphine ... pyrazine curve_x: 0.80 shortname: 6.1.09_0.80_tricyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.09_080 reference_value: -1.301 group: P tags: "P-N,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.09 tricyanophosphine ... pyrazine 0.85 curve: 6.1.09 curve_name: tricyanophosphine ... pyrazine curve_x: 0.85 shortname: 6.1.09_0.85_tricyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.09_085 reference_value: -6.936 group: P tags: "P-N,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.09 tricyanophosphine ... pyrazine 0.90 curve: 6.1.09 curve_name: tricyanophosphine ... pyrazine curve_x: 0.90 shortname: 6.1.09_0.90_tricyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.09_090 reference_value: -9.991 group: P tags: "P-N,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.09 tricyanophosphine ... pyrazine 0.95 curve: 6.1.09 curve_name: tricyanophosphine ... pyrazine curve_x: 0.95 shortname: 6.1.09_0.95_tricyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.09_095 reference_value: -11.347 group: P tags: "P-N,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.09 tricyanophosphine ... pyrazine 1.00 curve: 6.1.09 curve_name: tricyanophosphine ... pyrazine curve_x: 1.00 shortname: 6.1.09_1.00_tricyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.09_100 reference_value: -11.619 group: P tags: "P-N,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.09 tricyanophosphine ... pyrazine 1.05 curve: 6.1.09 curve_name: tricyanophosphine ... pyrazine curve_x: 1.05 shortname: 6.1.09_1.05_tricyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.09_105 reference_value: -11.231 group: P tags: "P-N,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.09 tricyanophosphine ... pyrazine 1.10 curve: 6.1.09 curve_name: tricyanophosphine ... pyrazine curve_x: 1.10 shortname: 6.1.09_1.10_tricyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.09_110 reference_value: -10.474 group: P tags: "P-N,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.09 tricyanophosphine ... pyrazine 1.25 curve: 6.1.09 curve_name: tricyanophosphine ... pyrazine curve_x: 1.25 shortname: 6.1.09_1.25_tricyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.09_125 reference_value: -7.573 group: P tags: "P-N,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.09 tricyanophosphine ... pyrazine 1.50 curve: 6.1.09 curve_name: tricyanophosphine ... pyrazine curve_x: 1.50 shortname: 6.1.09_1.50_tricyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.09_150 reference_value: -3.862 group: P tags: "P-N,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.09 tricyanophosphine ... pyrazine 2.00 curve: 6.1.09 curve_name: tricyanophosphine ... pyrazine curve_x: 2.00 shortname: 6.1.09_2.00_tricyanophosphine--pyrazine geometry: NCIA_SH250x10:6.1.09_200 reference_value: -1.076 group: P tags: "P-N,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.10 perfluorodimethylcyanophosphine ... trimethylamine 0.80 curve: 6.1.10 curve_name: perfluorodimethylcyanophosphine ... trimethylamine curve_x: 0.80 shortname: 6.1.10_0.80_perfluorodimethylcyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.10_080 reference_value: 1.324 group: P tags: "P-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.10 perfluorodimethylcyanophosphine ... trimethylamine 0.85 curve: 6.1.10 curve_name: perfluorodimethylcyanophosphine ... trimethylamine curve_x: 0.85 shortname: 6.1.10_0.85_perfluorodimethylcyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.10_085 reference_value: -4.634 group: P tags: "P-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.10 perfluorodimethylcyanophosphine ... trimethylamine 0.90 curve: 6.1.10 curve_name: perfluorodimethylcyanophosphine ... trimethylamine curve_x: 0.90 shortname: 6.1.10_0.90_perfluorodimethylcyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.10_090 reference_value: -7.693 group: P tags: "P-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.10 perfluorodimethylcyanophosphine ... trimethylamine 0.95 curve: 6.1.10 curve_name: perfluorodimethylcyanophosphine ... trimethylamine curve_x: 0.95 shortname: 6.1.10_0.95_perfluorodimethylcyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.10_095 reference_value: -8.947 group: P tags: "P-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.10 perfluorodimethylcyanophosphine ... trimethylamine 1.00 curve: 6.1.10 curve_name: perfluorodimethylcyanophosphine ... trimethylamine curve_x: 1.00 shortname: 6.1.10_1.00_perfluorodimethylcyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.10_100 reference_value: -9.128 group: P tags: "P-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.10 perfluorodimethylcyanophosphine ... trimethylamine 1.05 curve: 6.1.10 curve_name: perfluorodimethylcyanophosphine ... trimethylamine curve_x: 1.05 shortname: 6.1.10_1.05_perfluorodimethylcyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.10_105 reference_value: -8.712 group: P tags: "P-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.10 perfluorodimethylcyanophosphine ... trimethylamine 1.10 curve: 6.1.10 curve_name: perfluorodimethylcyanophosphine ... trimethylamine curve_x: 1.10 shortname: 6.1.10_1.10_perfluorodimethylcyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.10_110 reference_value: -7.993 group: P tags: "P-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.10 perfluorodimethylcyanophosphine ... trimethylamine 1.25 curve: 6.1.10 curve_name: perfluorodimethylcyanophosphine ... trimethylamine curve_x: 1.25 shortname: 6.1.10_1.25_perfluorodimethylcyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.10_125 reference_value: -5.494 group: P tags: "P-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.10 perfluorodimethylcyanophosphine ... trimethylamine 1.50 curve: 6.1.10 curve_name: perfluorodimethylcyanophosphine ... trimethylamine curve_x: 1.50 shortname: 6.1.10_1.50_perfluorodimethylcyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.10_150 reference_value: -2.606 group: P tags: "P-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.10 perfluorodimethylcyanophosphine ... trimethylamine 2.00 curve: 6.1.10 curve_name: perfluorodimethylcyanophosphine ... trimethylamine curve_x: 2.00 shortname: 6.1.10_2.00_perfluorodimethylcyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.10_200 reference_value: -0.666 group: P tags: "P-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.11 bis(difluorophosphanyl)thioether ... trimethylamine 0.80 curve: 6.1.11 curve_name: bis(difluorophosphanyl)thioether ... trimethylamine curve_x: 0.80 shortname: 6.1.11_0.80_bisdifluorophosphanylthioether--trimethylamine geometry: NCIA_SH250x10:6.1.11_080 reference_value: -4.228 group: P tags: "P-N,scaling=0.80,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.11 bis(difluorophosphanyl)thioether ... trimethylamine 0.85 curve: 6.1.11 curve_name: bis(difluorophosphanyl)thioether ... trimethylamine curve_x: 0.85 shortname: 6.1.11_0.85_bisdifluorophosphanylthioether--trimethylamine geometry: NCIA_SH250x10:6.1.11_085 reference_value: -9.075 group: P tags: "P-N,scaling=0.85,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.11 bis(difluorophosphanyl)thioether ... trimethylamine 0.90 curve: 6.1.11 curve_name: bis(difluorophosphanyl)thioether ... trimethylamine curve_x: 0.90 shortname: 6.1.11_0.90_bisdifluorophosphanylthioether--trimethylamine geometry: NCIA_SH250x10:6.1.11_090 reference_value: -11.299 group: P tags: "P-N,scaling=0.90,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.11 bis(difluorophosphanyl)thioether ... trimethylamine 0.95 curve: 6.1.11 curve_name: bis(difluorophosphanyl)thioether ... trimethylamine curve_x: 0.95 shortname: 6.1.11_0.95_bisdifluorophosphanylthioether--trimethylamine geometry: NCIA_SH250x10:6.1.11_095 reference_value: -11.969 group: P tags: "P-N,scaling=0.95,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.11 bis(difluorophosphanyl)thioether ... trimethylamine 1.00 curve: 6.1.11 curve_name: bis(difluorophosphanyl)thioether ... trimethylamine curve_x: 1.00 shortname: 6.1.11_1.00_bisdifluorophosphanylthioether--trimethylamine geometry: NCIA_SH250x10:6.1.11_100 reference_value: -11.745 group: P tags: "P-N,scaling=1.00,equilibrium,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.11 bis(difluorophosphanyl)thioether ... trimethylamine 1.05 curve: 6.1.11 curve_name: bis(difluorophosphanyl)thioether ... trimethylamine curve_x: 1.05 shortname: 6.1.11_1.05_bisdifluorophosphanylthioether--trimethylamine geometry: NCIA_SH250x10:6.1.11_105 reference_value: -11.034 group: P tags: "P-N,scaling=1.05,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.11 bis(difluorophosphanyl)thioether ... trimethylamine 1.10 curve: 6.1.11 curve_name: bis(difluorophosphanyl)thioether ... trimethylamine curve_x: 1.10 shortname: 6.1.11_1.10_bisdifluorophosphanylthioether--trimethylamine geometry: NCIA_SH250x10:6.1.11_110 reference_value: -10.087 group: P tags: "P-N,scaling=1.10,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.11 bis(difluorophosphanyl)thioether ... trimethylamine 1.25 curve: 6.1.11 curve_name: bis(difluorophosphanyl)thioether ... trimethylamine curve_x: 1.25 shortname: 6.1.11_1.25_bisdifluorophosphanylthioether--trimethylamine geometry: NCIA_SH250x10:6.1.11_125 reference_value: -7.047 group: P tags: "P-N,scaling=1.25,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.11 bis(difluorophosphanyl)thioether ... trimethylamine 1.50 curve: 6.1.11 curve_name: bis(difluorophosphanyl)thioether ... trimethylamine curve_x: 1.50 shortname: 6.1.11_1.50_bisdifluorophosphanylthioether--trimethylamine geometry: NCIA_SH250x10:6.1.11_150 reference_value: -3.459 group: P tags: "P-N,scaling=1.50,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.11 bis(difluorophosphanyl)thioether ... trimethylamine 2.00 curve: 6.1.11 curve_name: bis(difluorophosphanyl)thioether ... trimethylamine curve_x: 2.00 shortname: 6.1.11_2.00_bisdifluorophosphanylthioether--trimethylamine geometry: NCIA_SH250x10:6.1.11_200 reference_value: -0.869 group: P tags: "P-N,scaling=2.00,cluster020,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.12 fluorobromocyanophosphine ... trimethylamine 0.80 curve: 6.1.12 curve_name: fluorobromocyanophosphine ... trimethylamine curve_x: 0.80 shortname: 6.1.12_0.80_fluorobromocyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.12_080 reference_value: -7.434 group: P tags: "P-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.12 fluorobromocyanophosphine ... trimethylamine 0.85 curve: 6.1.12 curve_name: fluorobromocyanophosphine ... trimethylamine curve_x: 0.85 shortname: 6.1.12_0.85_fluorobromocyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.12_085 reference_value: -13.530 group: P tags: "P-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.12 fluorobromocyanophosphine ... trimethylamine 0.90 curve: 6.1.12 curve_name: fluorobromocyanophosphine ... trimethylamine curve_x: 0.90 shortname: 6.1.12_0.90_fluorobromocyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.12_090 reference_value: -16.432 group: P tags: "P-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.12 fluorobromocyanophosphine ... trimethylamine 0.95 curve: 6.1.12 curve_name: fluorobromocyanophosphine ... trimethylamine curve_x: 0.95 shortname: 6.1.12_0.95_fluorobromocyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.12_095 reference_value: -17.351 group: P tags: "P-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.12 fluorobromocyanophosphine ... trimethylamine 1.00 curve: 6.1.12 curve_name: fluorobromocyanophosphine ... trimethylamine curve_x: 1.00 shortname: 6.1.12_1.00_fluorobromocyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.12_100 reference_value: -17.072 group: P tags: "P-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.12 fluorobromocyanophosphine ... trimethylamine 1.05 curve: 6.1.12 curve_name: fluorobromocyanophosphine ... trimethylamine curve_x: 1.05 shortname: 6.1.12_1.05_fluorobromocyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.12_105 reference_value: -16.108 group: P tags: "P-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.12 fluorobromocyanophosphine ... trimethylamine 1.10 curve: 6.1.12 curve_name: fluorobromocyanophosphine ... trimethylamine curve_x: 1.10 shortname: 6.1.12_1.10_fluorobromocyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.12_110 reference_value: -14.793 group: P tags: "P-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.12 fluorobromocyanophosphine ... trimethylamine 1.25 curve: 6.1.12 curve_name: fluorobromocyanophosphine ... trimethylamine curve_x: 1.25 shortname: 6.1.12_1.25_fluorobromocyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.12_125 reference_value: -10.481 group: P tags: "P-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.12 fluorobromocyanophosphine ... trimethylamine 1.50 curve: 6.1.12 curve_name: fluorobromocyanophosphine ... trimethylamine curve_x: 1.50 shortname: 6.1.12_1.50_fluorobromocyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.12_150 reference_value: -5.294 group: P tags: "P-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.12 fluorobromocyanophosphine ... trimethylamine 2.00 curve: 6.1.12 curve_name: fluorobromocyanophosphine ... trimethylamine curve_x: 2.00 shortname: 6.1.12_2.00_fluorobromocyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.12_200 reference_value: -1.410 group: P tags: "P-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.13 fluorophosphine ... trimethylamine 0.80 curve: 6.1.13 curve_name: fluorophosphine ... trimethylamine curve_x: 0.80 shortname: 6.1.13_0.80_fluorophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.13_080 reference_value: -3.358 group: P tags: "P-N,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.13 fluorophosphine ... trimethylamine 0.85 curve: 6.1.13 curve_name: fluorophosphine ... trimethylamine curve_x: 0.85 shortname: 6.1.13_0.85_fluorophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.13_085 reference_value: -8.847 group: P tags: "P-N,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.13 fluorophosphine ... trimethylamine 0.90 curve: 6.1.13 curve_name: fluorophosphine ... trimethylamine curve_x: 0.90 shortname: 6.1.13_0.90_fluorophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.13_090 reference_value: -11.505 group: P tags: "P-N,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.13 fluorophosphine ... trimethylamine 0.95 curve: 6.1.13 curve_name: fluorophosphine ... trimethylamine curve_x: 0.95 shortname: 6.1.13_0.95_fluorophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.13_095 reference_value: -12.432 group: P tags: "P-N,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.13 fluorophosphine ... trimethylamine 1.00 curve: 6.1.13 curve_name: fluorophosphine ... trimethylamine curve_x: 1.00 shortname: 6.1.13_1.00_fluorophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.13_100 reference_value: -12.331 group: P tags: "P-N,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.13 fluorophosphine ... trimethylamine 1.05 curve: 6.1.13 curve_name: fluorophosphine ... trimethylamine curve_x: 1.05 shortname: 6.1.13_1.05_fluorophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.13_105 reference_value: -11.654 group: P tags: "P-N,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.13 fluorophosphine ... trimethylamine 1.10 curve: 6.1.13 curve_name: fluorophosphine ... trimethylamine curve_x: 1.10 shortname: 6.1.13_1.10_fluorophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.13_110 reference_value: -10.685 group: P tags: "P-N,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.13 fluorophosphine ... trimethylamine 1.25 curve: 6.1.13 curve_name: fluorophosphine ... trimethylamine curve_x: 1.25 shortname: 6.1.13_1.25_fluorophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.13_125 reference_value: -7.470 group: P tags: "P-N,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.13 fluorophosphine ... trimethylamine 1.50 curve: 6.1.13 curve_name: fluorophosphine ... trimethylamine curve_x: 1.50 shortname: 6.1.13_1.50_fluorophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.13_150 reference_value: -3.665 group: P tags: "P-N,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.13 fluorophosphine ... trimethylamine 2.00 curve: 6.1.13 curve_name: fluorophosphine ... trimethylamine curve_x: 2.00 shortname: 6.1.13_2.00_fluorophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.13_200 reference_value: -0.970 group: P tags: "P-N,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.14 tricyanophosphine ... trimethylamine 0.80 curve: 6.1.14 curve_name: tricyanophosphine ... trimethylamine curve_x: 0.80 shortname: 6.1.14_0.80_tricyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.14_080 reference_value: -5.967 group: P tags: "P-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.14 tricyanophosphine ... trimethylamine 0.85 curve: 6.1.14 curve_name: tricyanophosphine ... trimethylamine curve_x: 0.85 shortname: 6.1.14_0.85_tricyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.14_085 reference_value: -12.763 group: P tags: "P-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.14 tricyanophosphine ... trimethylamine 0.90 curve: 6.1.14 curve_name: tricyanophosphine ... trimethylamine curve_x: 0.90 shortname: 6.1.14_0.90_tricyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.14_090 reference_value: -16.288 group: P tags: "P-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.14 tricyanophosphine ... trimethylamine 0.95 curve: 6.1.14 curve_name: tricyanophosphine ... trimethylamine curve_x: 0.95 shortname: 6.1.14_0.95_tricyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.14_095 reference_value: -17.668 group: P tags: "P-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.14 tricyanophosphine ... trimethylamine 1.00 curve: 6.1.14 curve_name: tricyanophosphine ... trimethylamine curve_x: 1.00 shortname: 6.1.14_1.00_tricyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.14_100 reference_value: -17.689 group: P tags: "P-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.14 tricyanophosphine ... trimethylamine 1.05 curve: 6.1.14 curve_name: tricyanophosphine ... trimethylamine curve_x: 1.05 shortname: 6.1.14_1.05_tricyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.14_105 reference_value: -16.895 group: P tags: "P-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.14 tricyanophosphine ... trimethylamine 1.10 curve: 6.1.14 curve_name: tricyanophosphine ... trimethylamine curve_x: 1.10 shortname: 6.1.14_1.10_tricyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.14_110 reference_value: -15.654 group: P tags: "P-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.14 tricyanophosphine ... trimethylamine 1.25 curve: 6.1.14 curve_name: tricyanophosphine ... trimethylamine curve_x: 1.25 shortname: 6.1.14_1.25_tricyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.14_125 reference_value: -11.270 group: P tags: "P-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.14 tricyanophosphine ... trimethylamine 1.50 curve: 6.1.14 curve_name: tricyanophosphine ... trimethylamine curve_x: 1.50 shortname: 6.1.14_1.50_tricyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.14_150 reference_value: -5.776 group: P tags: "P-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.1.14 tricyanophosphine ... trimethylamine 2.00 curve: 6.1.14 curve_name: tricyanophosphine ... trimethylamine curve_x: 2.00 shortname: 6.1.14_2.00_tricyanophosphine--trimethylamine geometry: NCIA_SH250x10:6.1.14_200 reference_value: -1.606 group: P tags: "P-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.01 perfluorodimethylcyanophosphine ... acetone 0.80 curve: 6.2.01 curve_name: perfluorodimethylcyanophosphine ... acetone curve_x: 0.80 shortname: 6.2.01_0.80_perfluorodimethylcyanophosphine--acetone geometry: NCIA_SH250x10:6.2.01_080 reference_value: 1.201 group: P tags: "P-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.01 perfluorodimethylcyanophosphine ... acetone 0.85 curve: 6.2.01 curve_name: perfluorodimethylcyanophosphine ... acetone curve_x: 0.85 shortname: 6.2.01_0.85_perfluorodimethylcyanophosphine--acetone geometry: NCIA_SH250x10:6.2.01_085 reference_value: -2.680 group: P tags: "P-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.01 perfluorodimethylcyanophosphine ... acetone 0.90 curve: 6.2.01 curve_name: perfluorodimethylcyanophosphine ... acetone curve_x: 0.90 shortname: 6.2.01_0.90_perfluorodimethylcyanophosphine--acetone geometry: NCIA_SH250x10:6.2.01_090 reference_value: -4.742 group: P tags: "P-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.01 perfluorodimethylcyanophosphine ... acetone 0.95 curve: 6.2.01 curve_name: perfluorodimethylcyanophosphine ... acetone curve_x: 0.95 shortname: 6.2.01_0.95_perfluorodimethylcyanophosphine--acetone geometry: NCIA_SH250x10:6.2.01_095 reference_value: -5.648 group: P tags: "P-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.01 perfluorodimethylcyanophosphine ... acetone 1.00 curve: 6.2.01 curve_name: perfluorodimethylcyanophosphine ... acetone curve_x: 1.00 shortname: 6.2.01_1.00_perfluorodimethylcyanophosphine--acetone geometry: NCIA_SH250x10:6.2.01_100 reference_value: -5.852 group: P tags: "P-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.01 perfluorodimethylcyanophosphine ... acetone 1.05 curve: 6.2.01 curve_name: perfluorodimethylcyanophosphine ... acetone curve_x: 1.05 shortname: 6.2.01_1.05_perfluorodimethylcyanophosphine--acetone geometry: NCIA_SH250x10:6.2.01_105 reference_value: -5.656 group: P tags: "P-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.01 perfluorodimethylcyanophosphine ... acetone 1.10 curve: 6.2.01 curve_name: perfluorodimethylcyanophosphine ... acetone curve_x: 1.10 shortname: 6.2.01_1.10_perfluorodimethylcyanophosphine--acetone geometry: NCIA_SH250x10:6.2.01_110 reference_value: -5.255 group: P tags: "P-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.01 perfluorodimethylcyanophosphine ... acetone 1.25 curve: 6.2.01 curve_name: perfluorodimethylcyanophosphine ... acetone curve_x: 1.25 shortname: 6.2.01_1.25_perfluorodimethylcyanophosphine--acetone geometry: NCIA_SH250x10:6.2.01_125 reference_value: -3.772 group: P tags: "P-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.01 perfluorodimethylcyanophosphine ... acetone 1.50 curve: 6.2.01 curve_name: perfluorodimethylcyanophosphine ... acetone curve_x: 1.50 shortname: 6.2.01_1.50_perfluorodimethylcyanophosphine--acetone geometry: NCIA_SH250x10:6.2.01_150 reference_value: -1.998 group: P tags: "P-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.01 perfluorodimethylcyanophosphine ... acetone 2.00 curve: 6.2.01 curve_name: perfluorodimethylcyanophosphine ... acetone curve_x: 2.00 shortname: 6.2.01_2.00_perfluorodimethylcyanophosphine--acetone geometry: NCIA_SH250x10:6.2.01_200 reference_value: -0.699 group: P tags: "P-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.02 bis(difluorophosphanyl)thioether ... acetone 0.80 curve: 6.2.02 curve_name: bis(difluorophosphanyl)thioether ... acetone curve_x: 0.80 shortname: 6.2.02_0.80_bisdifluorophosphanylthioether--acetone geometry: NCIA_SH250x10:6.2.02_080 reference_value: 0.333 group: P tags: "P-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.02 bis(difluorophosphanyl)thioether ... acetone 0.85 curve: 6.2.02 curve_name: bis(difluorophosphanyl)thioether ... acetone curve_x: 0.85 shortname: 6.2.02_0.85_bisdifluorophosphanylthioether--acetone geometry: NCIA_SH250x10:6.2.02_085 reference_value: -2.779 group: P tags: "P-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.02 bis(difluorophosphanyl)thioether ... acetone 0.90 curve: 6.2.02 curve_name: bis(difluorophosphanyl)thioether ... acetone curve_x: 0.90 shortname: 6.2.02_0.90_bisdifluorophosphanylthioether--acetone geometry: NCIA_SH250x10:6.2.02_090 reference_value: -4.457 group: P tags: "P-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.02 bis(difluorophosphanyl)thioether ... acetone 0.95 curve: 6.2.02 curve_name: bis(difluorophosphanyl)thioether ... acetone curve_x: 0.95 shortname: 6.2.02_0.95_bisdifluorophosphanylthioether--acetone geometry: NCIA_SH250x10:6.2.02_095 reference_value: -5.191 group: P tags: "P-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.02 bis(difluorophosphanyl)thioether ... acetone 1.00 curve: 6.2.02 curve_name: bis(difluorophosphanyl)thioether ... acetone curve_x: 1.00 shortname: 6.2.02_1.00_bisdifluorophosphanylthioether--acetone geometry: NCIA_SH250x10:6.2.02_100 reference_value: -5.333 group: P tags: "P-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.02 bis(difluorophosphanyl)thioether ... acetone 1.05 curve: 6.2.02 curve_name: bis(difluorophosphanyl)thioether ... acetone curve_x: 1.05 shortname: 6.2.02_1.05_bisdifluorophosphanylthioether--acetone geometry: NCIA_SH250x10:6.2.02_105 reference_value: -5.127 group: P tags: "P-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.02 bis(difluorophosphanyl)thioether ... acetone 1.10 curve: 6.2.02 curve_name: bis(difluorophosphanyl)thioether ... acetone curve_x: 1.10 shortname: 6.2.02_1.10_bisdifluorophosphanylthioether--acetone geometry: NCIA_SH250x10:6.2.02_110 reference_value: -4.738 group: P tags: "P-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.02 bis(difluorophosphanyl)thioether ... acetone 1.25 curve: 6.2.02 curve_name: bis(difluorophosphanyl)thioether ... acetone curve_x: 1.25 shortname: 6.2.02_1.25_bisdifluorophosphanylthioether--acetone geometry: NCIA_SH250x10:6.2.02_125 reference_value: -3.322 group: P tags: "P-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.02 bis(difluorophosphanyl)thioether ... acetone 1.50 curve: 6.2.02 curve_name: bis(difluorophosphanyl)thioether ... acetone curve_x: 1.50 shortname: 6.2.02_1.50_bisdifluorophosphanylthioether--acetone geometry: NCIA_SH250x10:6.2.02_150 reference_value: -1.656 group: P tags: "P-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.02 bis(difluorophosphanyl)thioether ... acetone 2.00 curve: 6.2.02 curve_name: bis(difluorophosphanyl)thioether ... acetone curve_x: 2.00 shortname: 6.2.02_2.00_bisdifluorophosphanylthioether--acetone geometry: NCIA_SH250x10:6.2.02_200 reference_value: -0.498 group: P tags: "P-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.03 fluorobromocyanophosphine ... acetone 0.80 curve: 6.2.03 curve_name: fluorobromocyanophosphine ... acetone curve_x: 0.80 shortname: 6.2.03_0.80_fluorobromocyanophosphine--acetone geometry: NCIA_SH250x10:6.2.03_080 reference_value: -1.020 group: P tags: "P-O,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.03 fluorobromocyanophosphine ... acetone 0.85 curve: 6.2.03 curve_name: fluorobromocyanophosphine ... acetone curve_x: 0.85 shortname: 6.2.03_0.85_fluorobromocyanophosphine--acetone geometry: NCIA_SH250x10:6.2.03_085 reference_value: -4.969 group: P tags: "P-O,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.03 fluorobromocyanophosphine ... acetone 0.90 curve: 6.2.03 curve_name: fluorobromocyanophosphine ... acetone curve_x: 0.90 shortname: 6.2.03_0.90_fluorobromocyanophosphine--acetone geometry: NCIA_SH250x10:6.2.03_090 reference_value: -7.163 group: P tags: "P-O,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.03 fluorobromocyanophosphine ... acetone 0.95 curve: 6.2.03 curve_name: fluorobromocyanophosphine ... acetone curve_x: 0.95 shortname: 6.2.03_0.95_fluorobromocyanophosphine--acetone geometry: NCIA_SH250x10:6.2.03_095 reference_value: -8.170 group: P tags: "P-O,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.03 fluorobromocyanophosphine ... acetone 1.00 curve: 6.2.03 curve_name: fluorobromocyanophosphine ... acetone curve_x: 1.00 shortname: 6.2.03_1.00_fluorobromocyanophosphine--acetone geometry: NCIA_SH250x10:6.2.03_100 reference_value: -8.403 group: P tags: "P-O,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.03 fluorobromocyanophosphine ... acetone 1.05 curve: 6.2.03 curve_name: fluorobromocyanophosphine ... acetone curve_x: 1.05 shortname: 6.2.03_1.05_fluorobromocyanophosphine--acetone geometry: NCIA_SH250x10:6.2.03_105 reference_value: -8.158 group: P tags: "P-O,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.03 fluorobromocyanophosphine ... acetone 1.10 curve: 6.2.03 curve_name: fluorobromocyanophosphine ... acetone curve_x: 1.10 shortname: 6.2.03_1.10_fluorobromocyanophosphine--acetone geometry: NCIA_SH250x10:6.2.03_110 reference_value: -7.643 group: P tags: "P-O,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.03 fluorobromocyanophosphine ... acetone 1.25 curve: 6.2.03 curve_name: fluorobromocyanophosphine ... acetone curve_x: 1.25 shortname: 6.2.03_1.25_fluorobromocyanophosphine--acetone geometry: NCIA_SH250x10:6.2.03_125 reference_value: -5.620 group: P tags: "P-O,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.03 fluorobromocyanophosphine ... acetone 1.50 curve: 6.2.03 curve_name: fluorobromocyanophosphine ... acetone curve_x: 1.50 shortname: 6.2.03_1.50_fluorobromocyanophosphine--acetone geometry: NCIA_SH250x10:6.2.03_150 reference_value: -3.007 group: P tags: "P-O,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.03 fluorobromocyanophosphine ... acetone 2.00 curve: 6.2.03 curve_name: fluorobromocyanophosphine ... acetone curve_x: 2.00 shortname: 6.2.03_2.00_fluorobromocyanophosphine--acetone geometry: NCIA_SH250x10:6.2.03_200 reference_value: -0.980 group: P tags: "P-O,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.04 fluorophosphine ... acetone 0.80 curve: 6.2.04 curve_name: fluorophosphine ... acetone curve_x: 0.80 shortname: 6.2.04_0.80_fluorophosphine--acetone geometry: NCIA_SH250x10:6.2.04_080 reference_value: 0.535 group: P tags: "P-O,scaling=0.80,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.04 fluorophosphine ... acetone 0.85 curve: 6.2.04 curve_name: fluorophosphine ... acetone curve_x: 0.85 shortname: 6.2.04_0.85_fluorophosphine--acetone geometry: NCIA_SH250x10:6.2.04_085 reference_value: -3.104 group: P tags: "P-O,scaling=0.85,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.04 fluorophosphine ... acetone 0.90 curve: 6.2.04 curve_name: fluorophosphine ... acetone curve_x: 0.90 shortname: 6.2.04_0.90_fluorophosphine--acetone geometry: NCIA_SH250x10:6.2.04_090 reference_value: -5.088 group: P tags: "P-O,scaling=0.90,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.04 fluorophosphine ... acetone 0.95 curve: 6.2.04 curve_name: fluorophosphine ... acetone curve_x: 0.95 shortname: 6.2.04_0.95_fluorophosphine--acetone geometry: NCIA_SH250x10:6.2.04_095 reference_value: -5.996 group: P tags: "P-O,scaling=0.95,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.04 fluorophosphine ... acetone 1.00 curve: 6.2.04 curve_name: fluorophosphine ... acetone curve_x: 1.00 shortname: 6.2.04_1.00_fluorophosphine--acetone geometry: NCIA_SH250x10:6.2.04_100 reference_value: -6.227 group: P tags: "P-O,scaling=1.00,equilibrium,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.04 fluorophosphine ... acetone 1.05 curve: 6.2.04 curve_name: fluorophosphine ... acetone curve_x: 1.05 shortname: 6.2.04_1.05_fluorophosphine--acetone geometry: NCIA_SH250x10:6.2.04_105 reference_value: -6.052 group: P tags: "P-O,scaling=1.05,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.04 fluorophosphine ... acetone 1.10 curve: 6.2.04 curve_name: fluorophosphine ... acetone curve_x: 1.10 shortname: 6.2.04_1.10_fluorophosphine--acetone geometry: NCIA_SH250x10:6.2.04_110 reference_value: -5.654 group: P tags: "P-O,scaling=1.10,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.04 fluorophosphine ... acetone 1.25 curve: 6.2.04 curve_name: fluorophosphine ... acetone curve_x: 1.25 shortname: 6.2.04_1.25_fluorophosphine--acetone geometry: NCIA_SH250x10:6.2.04_125 reference_value: -4.101 group: P tags: "P-O,scaling=1.25,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.04 fluorophosphine ... acetone 1.50 curve: 6.2.04 curve_name: fluorophosphine ... acetone curve_x: 1.50 shortname: 6.2.04_1.50_fluorophosphine--acetone geometry: NCIA_SH250x10:6.2.04_150 reference_value: -2.153 group: P tags: "P-O,scaling=1.50,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.04 fluorophosphine ... acetone 2.00 curve: 6.2.04 curve_name: fluorophosphine ... acetone curve_x: 2.00 shortname: 6.2.04_2.00_fluorophosphine--acetone geometry: NCIA_SH250x10:6.2.04_200 reference_value: -0.706 group: P tags: "P-O,scaling=2.00,cluster020,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.05 tricyanophosphine ... acetone 0.80 curve: 6.2.05 curve_name: tricyanophosphine ... acetone curve_x: 0.80 shortname: 6.2.05_0.80_tricyanophosphine--acetone geometry: NCIA_SH250x10:6.2.05_080 reference_value: -1.421 group: P tags: "P-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.05 tricyanophosphine ... acetone 0.85 curve: 6.2.05 curve_name: tricyanophosphine ... acetone curve_x: 0.85 shortname: 6.2.05_0.85_tricyanophosphine--acetone geometry: NCIA_SH250x10:6.2.05_085 reference_value: -6.567 group: P tags: "P-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.05 tricyanophosphine ... acetone 0.90 curve: 6.2.05 curve_name: tricyanophosphine ... acetone curve_x: 0.90 shortname: 6.2.05_0.90_tricyanophosphine--acetone geometry: NCIA_SH250x10:6.2.05_090 reference_value: -9.471 group: P tags: "P-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.05 tricyanophosphine ... acetone 0.95 curve: 6.2.05 curve_name: tricyanophosphine ... acetone curve_x: 0.95 shortname: 6.2.05_0.95_tricyanophosphine--acetone geometry: NCIA_SH250x10:6.2.05_095 reference_value: -10.846 group: P tags: "P-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.05 tricyanophosphine ... acetone 1.00 curve: 6.2.05 curve_name: tricyanophosphine ... acetone curve_x: 1.00 shortname: 6.2.05_1.00_tricyanophosphine--acetone geometry: NCIA_SH250x10:6.2.05_100 reference_value: -11.217 group: P tags: "P-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.05 tricyanophosphine ... acetone 1.05 curve: 6.2.05 curve_name: tricyanophosphine ... acetone curve_x: 1.05 shortname: 6.2.05_1.05_tricyanophosphine--acetone geometry: NCIA_SH250x10:6.2.05_105 reference_value: -10.959 group: P tags: "P-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.05 tricyanophosphine ... acetone 1.10 curve: 6.2.05 curve_name: tricyanophosphine ... acetone curve_x: 1.10 shortname: 6.2.05_1.10_tricyanophosphine--acetone geometry: NCIA_SH250x10:6.2.05_110 reference_value: -10.339 group: P tags: "P-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.05 tricyanophosphine ... acetone 1.25 curve: 6.2.05 curve_name: tricyanophosphine ... acetone curve_x: 1.25 shortname: 6.2.05_1.25_tricyanophosphine--acetone geometry: NCIA_SH250x10:6.2.05_125 reference_value: -7.791 group: P tags: "P-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.05 tricyanophosphine ... acetone 1.50 curve: 6.2.05 curve_name: tricyanophosphine ... acetone curve_x: 1.50 shortname: 6.2.05_1.50_tricyanophosphine--acetone geometry: NCIA_SH250x10:6.2.05_150 reference_value: -4.364 group: P tags: "P-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.05 tricyanophosphine ... acetone 2.00 curve: 6.2.05 curve_name: tricyanophosphine ... acetone curve_x: 2.00 shortname: 6.2.05_2.00_tricyanophosphine--acetone geometry: NCIA_SH250x10:6.2.05_200 reference_value: -1.550 group: P tags: "P-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.06 perfluorodimethylcyanophosphine ... furan 0.80 curve: 6.2.06 curve_name: perfluorodimethylcyanophosphine ... furan curve_x: 0.80 shortname: 6.2.06_0.80_perfluorodimethylcyanophosphine--furan geometry: NCIA_SH250x10:6.2.06_080 reference_value: 2.192 group: P tags: "P-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.06 perfluorodimethylcyanophosphine ... furan 0.85 curve: 6.2.06 curve_name: perfluorodimethylcyanophosphine ... furan curve_x: 0.85 shortname: 6.2.06_0.85_perfluorodimethylcyanophosphine--furan geometry: NCIA_SH250x10:6.2.06_085 reference_value: -1.235 group: P tags: "P-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.06 perfluorodimethylcyanophosphine ... furan 0.90 curve: 6.2.06 curve_name: perfluorodimethylcyanophosphine ... furan curve_x: 0.90 shortname: 6.2.06_0.90_perfluorodimethylcyanophosphine--furan geometry: NCIA_SH250x10:6.2.06_090 reference_value: -2.945 group: P tags: "P-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.06 perfluorodimethylcyanophosphine ... furan 0.95 curve: 6.2.06 curve_name: perfluorodimethylcyanophosphine ... furan curve_x: 0.95 shortname: 6.2.06_0.95_perfluorodimethylcyanophosphine--furan geometry: NCIA_SH250x10:6.2.06_095 reference_value: -3.630 group: P tags: "P-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.06 perfluorodimethylcyanophosphine ... furan 1.00 curve: 6.2.06 curve_name: perfluorodimethylcyanophosphine ... furan curve_x: 1.00 shortname: 6.2.06_1.00_perfluorodimethylcyanophosphine--furan geometry: NCIA_SH250x10:6.2.06_100 reference_value: -3.732 group: P tags: "P-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.06 perfluorodimethylcyanophosphine ... furan 1.05 curve: 6.2.06 curve_name: perfluorodimethylcyanophosphine ... furan curve_x: 1.05 shortname: 6.2.06_1.05_perfluorodimethylcyanophosphine--furan geometry: NCIA_SH250x10:6.2.06_105 reference_value: -3.530 group: P tags: "P-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.06 perfluorodimethylcyanophosphine ... furan 1.10 curve: 6.2.06 curve_name: perfluorodimethylcyanophosphine ... furan curve_x: 1.10 shortname: 6.2.06_1.10_perfluorodimethylcyanophosphine--furan geometry: NCIA_SH250x10:6.2.06_110 reference_value: -3.188 group: P tags: "P-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.06 perfluorodimethylcyanophosphine ... furan 1.25 curve: 6.2.06 curve_name: perfluorodimethylcyanophosphine ... furan curve_x: 1.25 shortname: 6.2.06_1.25_perfluorodimethylcyanophosphine--furan geometry: NCIA_SH250x10:6.2.06_125 reference_value: -2.066 group: P tags: "P-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.06 perfluorodimethylcyanophosphine ... furan 1.50 curve: 6.2.06 curve_name: perfluorodimethylcyanophosphine ... furan curve_x: 1.50 shortname: 6.2.06_1.50_perfluorodimethylcyanophosphine--furan geometry: NCIA_SH250x10:6.2.06_150 reference_value: -0.911 group: P tags: "P-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.06 perfluorodimethylcyanophosphine ... furan 2.00 curve: 6.2.06 curve_name: perfluorodimethylcyanophosphine ... furan curve_x: 2.00 shortname: 6.2.06_2.00_perfluorodimethylcyanophosphine--furan geometry: NCIA_SH250x10:6.2.06_200 reference_value: -0.231 group: P tags: "P-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.07 bis(difluorophosphanyl)thioether ... furan 0.80 curve: 6.2.07 curve_name: bis(difluorophosphanyl)thioether ... furan curve_x: 0.80 shortname: 6.2.07_0.80_bisdifluorophosphanylthioether--furan geometry: NCIA_SH250x10:6.2.07_080 reference_value: 1.795 group: P tags: "P-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.07 bis(difluorophosphanyl)thioether ... furan 0.85 curve: 6.2.07 curve_name: bis(difluorophosphanyl)thioether ... furan curve_x: 0.85 shortname: 6.2.07_0.85_bisdifluorophosphanylthioether--furan geometry: NCIA_SH250x10:6.2.07_085 reference_value: -1.126 group: P tags: "P-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.07 bis(difluorophosphanyl)thioether ... furan 0.90 curve: 6.2.07 curve_name: bis(difluorophosphanyl)thioether ... furan curve_x: 0.90 shortname: 6.2.07_0.90_bisdifluorophosphanylthioether--furan geometry: NCIA_SH250x10:6.2.07_090 reference_value: -2.582 group: P tags: "P-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.07 bis(difluorophosphanyl)thioether ... furan 0.95 curve: 6.2.07 curve_name: bis(difluorophosphanyl)thioether ... furan curve_x: 0.95 shortname: 6.2.07_0.95_bisdifluorophosphanylthioether--furan geometry: NCIA_SH250x10:6.2.07_095 reference_value: -3.156 group: P tags: "P-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.07 bis(difluorophosphanyl)thioether ... furan 1.00 curve: 6.2.07 curve_name: bis(difluorophosphanyl)thioether ... furan curve_x: 1.00 shortname: 6.2.07_1.00_bisdifluorophosphanylthioether--furan geometry: NCIA_SH250x10:6.2.07_100 reference_value: -3.228 group: P tags: "P-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.07 bis(difluorophosphanyl)thioether ... furan 1.05 curve: 6.2.07 curve_name: bis(difluorophosphanyl)thioether ... furan curve_x: 1.05 shortname: 6.2.07_1.05_bisdifluorophosphanylthioether--furan geometry: NCIA_SH250x10:6.2.07_105 reference_value: -3.037 group: P tags: "P-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.07 bis(difluorophosphanyl)thioether ... furan 1.10 curve: 6.2.07 curve_name: bis(difluorophosphanyl)thioether ... furan curve_x: 1.10 shortname: 6.2.07_1.10_bisdifluorophosphanylthioether--furan geometry: NCIA_SH250x10:6.2.07_110 reference_value: -2.727 group: P tags: "P-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.07 bis(difluorophosphanyl)thioether ... furan 1.25 curve: 6.2.07 curve_name: bis(difluorophosphanyl)thioether ... furan curve_x: 1.25 shortname: 6.2.07_1.25_bisdifluorophosphanylthioether--furan geometry: NCIA_SH250x10:6.2.07_125 reference_value: -1.738 group: P tags: "P-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.07 bis(difluorophosphanyl)thioether ... furan 1.50 curve: 6.2.07 curve_name: bis(difluorophosphanyl)thioether ... furan curve_x: 1.50 shortname: 6.2.07_1.50_bisdifluorophosphanylthioether--furan geometry: NCIA_SH250x10:6.2.07_150 reference_value: -0.748 group: P tags: "P-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.07 bis(difluorophosphanyl)thioether ... furan 2.00 curve: 6.2.07 curve_name: bis(difluorophosphanyl)thioether ... furan curve_x: 2.00 shortname: 6.2.07_2.00_bisdifluorophosphanylthioether--furan geometry: NCIA_SH250x10:6.2.07_200 reference_value: -0.173 group: P tags: "P-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.08 fluorobromocyanophosphine ... furan 0.80 curve: 6.2.08 curve_name: fluorobromocyanophosphine ... furan curve_x: 0.80 shortname: 6.2.08_0.80_fluorobromocyanophosphine--furan geometry: NCIA_SH250x10:6.2.08_080 reference_value: 1.649 group: P tags: "P-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.08 fluorobromocyanophosphine ... furan 0.85 curve: 6.2.08 curve_name: fluorobromocyanophosphine ... furan curve_x: 0.85 shortname: 6.2.08_0.85_fluorobromocyanophosphine--furan geometry: NCIA_SH250x10:6.2.08_085 reference_value: -2.139 group: P tags: "P-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.08 fluorobromocyanophosphine ... furan 0.90 curve: 6.2.08 curve_name: fluorobromocyanophosphine ... furan curve_x: 0.90 shortname: 6.2.08_0.90_fluorobromocyanophosphine--furan geometry: NCIA_SH250x10:6.2.08_090 reference_value: -4.096 group: P tags: "P-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.08 fluorobromocyanophosphine ... furan 0.95 curve: 6.2.08 curve_name: fluorobromocyanophosphine ... furan curve_x: 0.95 shortname: 6.2.08_0.95_fluorobromocyanophosphine--furan geometry: NCIA_SH250x10:6.2.08_095 reference_value: -4.909 group: P tags: "P-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.08 fluorobromocyanophosphine ... furan 1.00 curve: 6.2.08 curve_name: fluorobromocyanophosphine ... furan curve_x: 1.00 shortname: 6.2.08_1.00_fluorobromocyanophosphine--furan geometry: NCIA_SH250x10:6.2.08_100 reference_value: -5.042 group: P tags: "P-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.08 fluorobromocyanophosphine ... furan 1.05 curve: 6.2.08 curve_name: fluorobromocyanophosphine ... furan curve_x: 1.05 shortname: 6.2.08_1.05_fluorobromocyanophosphine--furan geometry: NCIA_SH250x10:6.2.08_105 reference_value: -4.800 group: P tags: "P-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.08 fluorobromocyanophosphine ... furan 1.10 curve: 6.2.08 curve_name: fluorobromocyanophosphine ... furan curve_x: 1.10 shortname: 6.2.08_1.10_fluorobromocyanophosphine--furan geometry: NCIA_SH250x10:6.2.08_110 reference_value: -4.374 group: P tags: "P-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.08 fluorobromocyanophosphine ... furan 1.25 curve: 6.2.08 curve_name: fluorobromocyanophosphine ... furan curve_x: 1.25 shortname: 6.2.08_1.25_fluorobromocyanophosphine--furan geometry: NCIA_SH250x10:6.2.08_125 reference_value: -2.921 group: P tags: "P-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.08 fluorobromocyanophosphine ... furan 1.50 curve: 6.2.08 curve_name: fluorobromocyanophosphine ... furan curve_x: 1.50 shortname: 6.2.08_1.50_fluorobromocyanophosphine--furan geometry: NCIA_SH250x10:6.2.08_150 reference_value: -1.335 group: P tags: "P-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.08 fluorobromocyanophosphine ... furan 2.00 curve: 6.2.08 curve_name: fluorobromocyanophosphine ... furan curve_x: 2.00 shortname: 6.2.08_2.00_fluorobromocyanophosphine--furan geometry: NCIA_SH250x10:6.2.08_200 reference_value: -0.323 group: P tags: "P-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.09 fluorophosphine ... furan 0.80 curve: 6.2.09 curve_name: fluorophosphine ... furan curve_x: 0.80 shortname: 6.2.09_0.80_fluorophosphine--furan geometry: NCIA_SH250x10:6.2.09_080 reference_value: 1.908 group: P tags: "P-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.09 fluorophosphine ... furan 0.85 curve: 6.2.09 curve_name: fluorophosphine ... furan curve_x: 0.85 shortname: 6.2.09_0.85_fluorophosphine--furan geometry: NCIA_SH250x10:6.2.09_085 reference_value: -1.397 group: P tags: "P-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.09 fluorophosphine ... furan 0.90 curve: 6.2.09 curve_name: fluorophosphine ... furan curve_x: 0.90 shortname: 6.2.09_0.90_fluorophosphine--furan geometry: NCIA_SH250x10:6.2.09_090 reference_value: -3.134 group: P tags: "P-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.09 fluorophosphine ... furan 0.95 curve: 6.2.09 curve_name: fluorophosphine ... furan curve_x: 0.95 shortname: 6.2.09_0.95_fluorophosphine--furan geometry: NCIA_SH250x10:6.2.09_095 reference_value: -3.885 group: P tags: "P-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.09 fluorophosphine ... furan 1.00 curve: 6.2.09 curve_name: fluorophosphine ... furan curve_x: 1.00 shortname: 6.2.09_1.00_fluorophosphine--furan geometry: NCIA_SH250x10:6.2.09_100 reference_value: -4.045 group: P tags: "P-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.09 fluorophosphine ... furan 1.05 curve: 6.2.09 curve_name: fluorophosphine ... furan curve_x: 1.05 shortname: 6.2.09_1.05_fluorophosphine--furan geometry: NCIA_SH250x10:6.2.09_105 reference_value: -3.875 group: P tags: "P-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.09 fluorophosphine ... furan 1.10 curve: 6.2.09 curve_name: fluorophosphine ... furan curve_x: 1.10 shortname: 6.2.09_1.10_fluorophosphine--furan geometry: NCIA_SH250x10:6.2.09_110 reference_value: -3.542 group: P tags: "P-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.09 fluorophosphine ... furan 1.25 curve: 6.2.09 curve_name: fluorophosphine ... furan curve_x: 1.25 shortname: 6.2.09_1.25_fluorophosphine--furan geometry: NCIA_SH250x10:6.2.09_125 reference_value: -2.369 group: P tags: "P-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.09 fluorophosphine ... furan 1.50 curve: 6.2.09 curve_name: fluorophosphine ... furan curve_x: 1.50 shortname: 6.2.09_1.50_fluorophosphine--furan geometry: NCIA_SH250x10:6.2.09_150 reference_value: -1.097 group: P tags: "P-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.09 fluorophosphine ... furan 2.00 curve: 6.2.09 curve_name: fluorophosphine ... furan curve_x: 2.00 shortname: 6.2.09_2.00_fluorophosphine--furan geometry: NCIA_SH250x10:6.2.09_200 reference_value: -0.304 group: P tags: "P-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.10 tricyanophosphine ... furan 0.80 curve: 6.2.10 curve_name: tricyanophosphine ... furan curve_x: 0.80 shortname: 6.2.10_0.80_tricyanophosphine--furan geometry: NCIA_SH250x10:6.2.10_080 reference_value: 0.876 group: P tags: "P-O,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.10 tricyanophosphine ... furan 0.85 curve: 6.2.10 curve_name: tricyanophosphine ... furan curve_x: 0.85 shortname: 6.2.10_0.85_tricyanophosphine--furan geometry: NCIA_SH250x10:6.2.10_085 reference_value: -3.398 group: P tags: "P-O,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.10 tricyanophosphine ... furan 0.90 curve: 6.2.10 curve_name: tricyanophosphine ... furan curve_x: 0.90 shortname: 6.2.10_0.90_tricyanophosphine--furan geometry: NCIA_SH250x10:6.2.10_090 reference_value: -5.670 group: P tags: "P-O,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.10 tricyanophosphine ... furan 0.95 curve: 6.2.10 curve_name: tricyanophosphine ... furan curve_x: 0.95 shortname: 6.2.10_0.95_tricyanophosphine--furan geometry: NCIA_SH250x10:6.2.10_095 reference_value: -6.645 group: P tags: "P-O,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.10 tricyanophosphine ... furan 1.00 curve: 6.2.10 curve_name: tricyanophosphine ... furan curve_x: 1.00 shortname: 6.2.10_1.00_tricyanophosphine--furan geometry: NCIA_SH250x10:6.2.10_100 reference_value: -6.821 group: P tags: "P-O,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.10 tricyanophosphine ... furan 1.05 curve: 6.2.10 curve_name: tricyanophosphine ... furan curve_x: 1.05 shortname: 6.2.10_1.05_tricyanophosphine--furan geometry: NCIA_SH250x10:6.2.10_105 reference_value: -6.539 group: P tags: "P-O,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.10 tricyanophosphine ... furan 1.10 curve: 6.2.10 curve_name: tricyanophosphine ... furan curve_x: 1.10 shortname: 6.2.10_1.10_tricyanophosphine--furan geometry: NCIA_SH250x10:6.2.10_110 reference_value: -6.021 group: P tags: "P-O,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.10 tricyanophosphine ... furan 1.25 curve: 6.2.10 curve_name: tricyanophosphine ... furan curve_x: 1.25 shortname: 6.2.10_1.25_tricyanophosphine--furan geometry: NCIA_SH250x10:6.2.10_125 reference_value: -4.174 group: P tags: "P-O,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.10 tricyanophosphine ... furan 1.50 curve: 6.2.10 curve_name: tricyanophosphine ... furan curve_x: 1.50 shortname: 6.2.10_1.50_tricyanophosphine--furan geometry: NCIA_SH250x10:6.2.10_150 reference_value: -2.036 group: P tags: "P-O,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.10 tricyanophosphine ... furan 2.00 curve: 6.2.10 curve_name: tricyanophosphine ... furan curve_x: 2.00 shortname: 6.2.10_2.00_tricyanophosphine--furan geometry: NCIA_SH250x10:6.2.10_200 reference_value: -0.568 group: P tags: "P-O,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.11 perfluorodimethylcyanophosphine ... nitromethane 0.80 curve: 6.2.11 curve_name: perfluorodimethylcyanophosphine ... nitromethane curve_x: 0.80 shortname: 6.2.11_0.80_perfluorodimethylcyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.11_080 reference_value: -0.035 group: P tags: "P-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.11 perfluorodimethylcyanophosphine ... nitromethane 0.85 curve: 6.2.11 curve_name: perfluorodimethylcyanophosphine ... nitromethane curve_x: 0.85 shortname: 6.2.11_0.85_perfluorodimethylcyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.11_085 reference_value: -2.697 group: P tags: "P-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.11 perfluorodimethylcyanophosphine ... nitromethane 0.90 curve: 6.2.11 curve_name: perfluorodimethylcyanophosphine ... nitromethane curve_x: 0.90 shortname: 6.2.11_0.90_perfluorodimethylcyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.11_090 reference_value: -4.058 group: P tags: "P-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.11 perfluorodimethylcyanophosphine ... nitromethane 0.95 curve: 6.2.11 curve_name: perfluorodimethylcyanophosphine ... nitromethane curve_x: 0.95 shortname: 6.2.11_0.95_perfluorodimethylcyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.11_095 reference_value: -4.600 group: P tags: "P-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.11 perfluorodimethylcyanophosphine ... nitromethane 1.00 curve: 6.2.11 curve_name: perfluorodimethylcyanophosphine ... nitromethane curve_x: 1.00 shortname: 6.2.11_1.00_perfluorodimethylcyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.11_100 reference_value: -4.652 group: P tags: "P-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.11 perfluorodimethylcyanophosphine ... nitromethane 1.05 curve: 6.2.11 curve_name: perfluorodimethylcyanophosphine ... nitromethane curve_x: 1.05 shortname: 6.2.11_1.05_perfluorodimethylcyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.11_105 reference_value: -4.433 group: P tags: "P-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.11 perfluorodimethylcyanophosphine ... nitromethane 1.10 curve: 6.2.11 curve_name: perfluorodimethylcyanophosphine ... nitromethane curve_x: 1.10 shortname: 6.2.11_1.10_perfluorodimethylcyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.11_110 reference_value: -4.078 group: P tags: "P-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.11 perfluorodimethylcyanophosphine ... nitromethane 1.25 curve: 6.2.11 curve_name: perfluorodimethylcyanophosphine ... nitromethane curve_x: 1.25 shortname: 6.2.11_1.25_perfluorodimethylcyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.11_125 reference_value: -2.879 group: P tags: "P-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.11 perfluorodimethylcyanophosphine ... nitromethane 1.50 curve: 6.2.11 curve_name: perfluorodimethylcyanophosphine ... nitromethane curve_x: 1.50 shortname: 6.2.11_1.50_perfluorodimethylcyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.11_150 reference_value: -1.511 group: P tags: "P-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.11 perfluorodimethylcyanophosphine ... nitromethane 2.00 curve: 6.2.11 curve_name: perfluorodimethylcyanophosphine ... nitromethane curve_x: 2.00 shortname: 6.2.11_2.00_perfluorodimethylcyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.11_200 reference_value: -0.537 group: P tags: "P-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.12 bis(difluorophosphanyl)thioether ... nitromethane 0.80 curve: 6.2.12 curve_name: bis(difluorophosphanyl)thioether ... nitromethane curve_x: 0.80 shortname: 6.2.12_0.80_bisdifluorophosphanylthioether--nitromethane geometry: NCIA_SH250x10:6.2.12_080 reference_value: 1.367 group: P tags: "P-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.12 bis(difluorophosphanyl)thioether ... nitromethane 0.85 curve: 6.2.12 curve_name: bis(difluorophosphanyl)thioether ... nitromethane curve_x: 0.85 shortname: 6.2.12_0.85_bisdifluorophosphanylthioether--nitromethane geometry: NCIA_SH250x10:6.2.12_085 reference_value: -1.939 group: P tags: "P-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.12 bis(difluorophosphanyl)thioether ... nitromethane 0.90 curve: 6.2.12 curve_name: bis(difluorophosphanyl)thioether ... nitromethane curve_x: 0.90 shortname: 6.2.12_0.90_bisdifluorophosphanylthioether--nitromethane geometry: NCIA_SH250x10:6.2.12_090 reference_value: -3.654 group: P tags: "P-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.12 bis(difluorophosphanyl)thioether ... nitromethane 0.95 curve: 6.2.12 curve_name: bis(difluorophosphanyl)thioether ... nitromethane curve_x: 0.95 shortname: 6.2.12_0.95_bisdifluorophosphanylthioether--nitromethane geometry: NCIA_SH250x10:6.2.12_095 reference_value: -4.365 group: P tags: "P-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.12 bis(difluorophosphanyl)thioether ... nitromethane 1.00 curve: 6.2.12 curve_name: bis(difluorophosphanyl)thioether ... nitromethane curve_x: 1.00 shortname: 6.2.12_1.00_bisdifluorophosphanylthioether--nitromethane geometry: NCIA_SH250x10:6.2.12_100 reference_value: -4.477 group: P tags: "P-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.12 bis(difluorophosphanyl)thioether ... nitromethane 1.05 curve: 6.2.12 curve_name: bis(difluorophosphanyl)thioether ... nitromethane curve_x: 1.05 shortname: 6.2.12_1.05_bisdifluorophosphanylthioether--nitromethane geometry: NCIA_SH250x10:6.2.12_105 reference_value: -4.260 group: P tags: "P-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.12 bis(difluorophosphanyl)thioether ... nitromethane 1.10 curve: 6.2.12 curve_name: bis(difluorophosphanyl)thioether ... nitromethane curve_x: 1.10 shortname: 6.2.12_1.10_bisdifluorophosphanylthioether--nitromethane geometry: NCIA_SH250x10:6.2.12_110 reference_value: -3.885 group: P tags: "P-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.12 bis(difluorophosphanyl)thioether ... nitromethane 1.25 curve: 6.2.12 curve_name: bis(difluorophosphanyl)thioether ... nitromethane curve_x: 1.25 shortname: 6.2.12_1.25_bisdifluorophosphanylthioether--nitromethane geometry: NCIA_SH250x10:6.2.12_125 reference_value: -2.622 group: P tags: "P-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.12 bis(difluorophosphanyl)thioether ... nitromethane 1.50 curve: 6.2.12 curve_name: bis(difluorophosphanyl)thioether ... nitromethane curve_x: 1.50 shortname: 6.2.12_1.50_bisdifluorophosphanylthioether--nitromethane geometry: NCIA_SH250x10:6.2.12_150 reference_value: -1.267 group: P tags: "P-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.12 bis(difluorophosphanyl)thioether ... nitromethane 2.00 curve: 6.2.12 curve_name: bis(difluorophosphanyl)thioether ... nitromethane curve_x: 2.00 shortname: 6.2.12_2.00_bisdifluorophosphanylthioether--nitromethane geometry: NCIA_SH250x10:6.2.12_200 reference_value: -0.394 group: P tags: "P-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.13 fluorobromocyanophosphine ... nitromethane 0.80 curve: 6.2.13 curve_name: fluorobromocyanophosphine ... nitromethane curve_x: 0.80 shortname: 6.2.13_0.80_fluorobromocyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.13_080 reference_value: 1.429 group: P tags: "P-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.13 fluorobromocyanophosphine ... nitromethane 0.85 curve: 6.2.13 curve_name: fluorobromocyanophosphine ... nitromethane curve_x: 0.85 shortname: 6.2.13_0.85_fluorobromocyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.13_085 reference_value: -3.126 group: P tags: "P-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.13 fluorobromocyanophosphine ... nitromethane 0.90 curve: 6.2.13 curve_name: fluorobromocyanophosphine ... nitromethane curve_x: 0.90 shortname: 6.2.13_0.90_fluorobromocyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.13_090 reference_value: -5.456 group: P tags: "P-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.13 fluorobromocyanophosphine ... nitromethane 0.95 curve: 6.2.13 curve_name: fluorobromocyanophosphine ... nitromethane curve_x: 0.95 shortname: 6.2.13_0.95_fluorobromocyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.13_095 reference_value: -6.414 group: P tags: "P-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.13 fluorobromocyanophosphine ... nitromethane 1.00 curve: 6.2.13 curve_name: fluorobromocyanophosphine ... nitromethane curve_x: 1.00 shortname: 6.2.13_1.00_fluorobromocyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.13_100 reference_value: -6.562 group: P tags: "P-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.13 fluorobromocyanophosphine ... nitromethane 1.05 curve: 6.2.13 curve_name: fluorobromocyanophosphine ... nitromethane curve_x: 1.05 shortname: 6.2.13_1.05_fluorobromocyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.13_105 reference_value: -6.266 group: P tags: "P-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.13 fluorobromocyanophosphine ... nitromethane 1.10 curve: 6.2.13 curve_name: fluorobromocyanophosphine ... nitromethane curve_x: 1.10 shortname: 6.2.13_1.10_fluorobromocyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.13_110 reference_value: -5.755 group: P tags: "P-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.13 fluorobromocyanophosphine ... nitromethane 1.25 curve: 6.2.13 curve_name: fluorobromocyanophosphine ... nitromethane curve_x: 1.25 shortname: 6.2.13_1.25_fluorobromocyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.13_125 reference_value: -4.009 group: P tags: "P-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.13 fluorobromocyanophosphine ... nitromethane 1.50 curve: 6.2.13 curve_name: fluorobromocyanophosphine ... nitromethane curve_x: 1.50 shortname: 6.2.13_1.50_fluorobromocyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.13_150 reference_value: -2.062 group: P tags: "P-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.13 fluorobromocyanophosphine ... nitromethane 2.00 curve: 6.2.13 curve_name: fluorobromocyanophosphine ... nitromethane curve_x: 2.00 shortname: 6.2.13_2.00_fluorobromocyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.13_200 reference_value: -0.687 group: P tags: "P-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.14 fluorophosphine ... nitromethane 0.80 curve: 6.2.14 curve_name: fluorophosphine ... nitromethane curve_x: 0.80 shortname: 6.2.14_0.80_fluorophosphine--nitromethane geometry: NCIA_SH250x10:6.2.14_080 reference_value: 1.226 group: P tags: "P-O,scaling=0.80,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.14 fluorophosphine ... nitromethane 0.85 curve: 6.2.14 curve_name: fluorophosphine ... nitromethane curve_x: 0.85 shortname: 6.2.14_0.85_fluorophosphine--nitromethane geometry: NCIA_SH250x10:6.2.14_085 reference_value: -1.978 group: P tags: "P-O,scaling=0.85,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.14 fluorophosphine ... nitromethane 0.90 curve: 6.2.14 curve_name: fluorophosphine ... nitromethane curve_x: 0.90 shortname: 6.2.14_0.90_fluorophosphine--nitromethane geometry: NCIA_SH250x10:6.2.14_090 reference_value: -3.717 group: P tags: "P-O,scaling=0.90,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.14 fluorophosphine ... nitromethane 0.95 curve: 6.2.14 curve_name: fluorophosphine ... nitromethane curve_x: 0.95 shortname: 6.2.14_0.95_fluorophosphine--nitromethane geometry: NCIA_SH250x10:6.2.14_095 reference_value: -4.507 group: P tags: "P-O,scaling=0.95,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.14 fluorophosphine ... nitromethane 1.00 curve: 6.2.14 curve_name: fluorophosphine ... nitromethane curve_x: 1.00 shortname: 6.2.14_1.00_fluorophosphine--nitromethane geometry: NCIA_SH250x10:6.2.14_100 reference_value: -4.709 group: P tags: "P-O,scaling=1.00,equilibrium,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.14 fluorophosphine ... nitromethane 1.05 curve: 6.2.14 curve_name: fluorophosphine ... nitromethane curve_x: 1.05 shortname: 6.2.14_1.05_fluorophosphine--nitromethane geometry: NCIA_SH250x10:6.2.14_105 reference_value: -4.564 group: P tags: "P-O,scaling=1.05,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.14 fluorophosphine ... nitromethane 1.10 curve: 6.2.14 curve_name: fluorophosphine ... nitromethane curve_x: 1.10 shortname: 6.2.14_1.10_fluorophosphine--nitromethane geometry: NCIA_SH250x10:6.2.14_110 reference_value: -4.234 group: P tags: "P-O,scaling=1.10,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.14 fluorophosphine ... nitromethane 1.25 curve: 6.2.14 curve_name: fluorophosphine ... nitromethane curve_x: 1.25 shortname: 6.2.14_1.25_fluorophosphine--nitromethane geometry: NCIA_SH250x10:6.2.14_125 reference_value: -2.963 group: P tags: "P-O,scaling=1.25,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.14 fluorophosphine ... nitromethane 1.50 curve: 6.2.14 curve_name: fluorophosphine ... nitromethane curve_x: 1.50 shortname: 6.2.14_1.50_fluorophosphine--nitromethane geometry: NCIA_SH250x10:6.2.14_150 reference_value: -1.422 group: P tags: "P-O,scaling=1.50,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.14 fluorophosphine ... nitromethane 2.00 curve: 6.2.14 curve_name: fluorophosphine ... nitromethane curve_x: 2.00 shortname: 6.2.14_2.00_fluorophosphine--nitromethane geometry: NCIA_SH250x10:6.2.14_200 reference_value: -0.361 group: P tags: "P-O,scaling=2.00,cluster050,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.15 tricyanophosphine ... nitromethane 0.80 curve: 6.2.15 curve_name: tricyanophosphine ... nitromethane curve_x: 0.80 shortname: 6.2.15_0.80_tricyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.15_080 reference_value: -0.629 group: P tags: "P-O,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.15 tricyanophosphine ... nitromethane 0.85 curve: 6.2.15 curve_name: tricyanophosphine ... nitromethane curve_x: 0.85 shortname: 6.2.15_0.85_tricyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.15_085 reference_value: -5.054 group: P tags: "P-O,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.15 tricyanophosphine ... nitromethane 0.90 curve: 6.2.15 curve_name: tricyanophosphine ... nitromethane curve_x: 0.90 shortname: 6.2.15_0.90_tricyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.15_090 reference_value: -7.352 group: P tags: "P-O,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.15 tricyanophosphine ... nitromethane 0.95 curve: 6.2.15 curve_name: tricyanophosphine ... nitromethane curve_x: 0.95 shortname: 6.2.15_0.95_tricyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.15_095 reference_value: -8.293 group: P tags: "P-O,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.15 tricyanophosphine ... nitromethane 1.00 curve: 6.2.15 curve_name: tricyanophosphine ... nitromethane curve_x: 1.00 shortname: 6.2.15_1.00_tricyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.15_100 reference_value: -8.407 group: P tags: "P-O,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.15 tricyanophosphine ... nitromethane 1.05 curve: 6.2.15 curve_name: tricyanophosphine ... nitromethane curve_x: 1.05 shortname: 6.2.15_1.05_tricyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.15_105 reference_value: -8.051 group: P tags: "P-O,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.15 tricyanophosphine ... nitromethane 1.10 curve: 6.2.15 curve_name: tricyanophosphine ... nitromethane curve_x: 1.10 shortname: 6.2.15_1.10_tricyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.15_110 reference_value: -7.453 group: P tags: "P-O,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.15 tricyanophosphine ... nitromethane 1.25 curve: 6.2.15 curve_name: tricyanophosphine ... nitromethane curve_x: 1.25 shortname: 6.2.15_1.25_tricyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.15_125 reference_value: -5.370 group: P tags: "P-O,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.15 tricyanophosphine ... nitromethane 1.50 curve: 6.2.15 curve_name: tricyanophosphine ... nitromethane curve_x: 1.50 shortname: 6.2.15_1.50_tricyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.15_150 reference_value: -2.909 group: P tags: "P-O,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.15 tricyanophosphine ... nitromethane 2.00 curve: 6.2.15 curve_name: tricyanophosphine ... nitromethane curve_x: 2.00 shortname: 6.2.15_2.00_tricyanophosphine--nitromethane geometry: NCIA_SH250x10:6.2.15_200 reference_value: -1.044 group: P tags: "P-O,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.16 bis(difluorophosphanyl)thioether ... pyridine-N-oxide 0.80 curve: 6.2.16 curve_name: bis(difluorophosphanyl)thioether ... pyridine-N-oxide curve_x: 0.80 shortname: 6.2.16_0.80_bisdifluorophosphanylthioether--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.16_080 reference_value: -3.861 group: P tags: "P-O,scaling=0.80,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.16 bis(difluorophosphanyl)thioether ... pyridine-N-oxide 0.85 curve: 6.2.16 curve_name: bis(difluorophosphanyl)thioether ... pyridine-N-oxide curve_x: 0.85 shortname: 6.2.16_0.85_bisdifluorophosphanylthioether--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.16_085 reference_value: -7.823 group: P tags: "P-O,scaling=0.85,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.16 bis(difluorophosphanyl)thioether ... pyridine-N-oxide 0.90 curve: 6.2.16 curve_name: bis(difluorophosphanyl)thioether ... pyridine-N-oxide curve_x: 0.90 shortname: 6.2.16_0.90_bisdifluorophosphanylthioether--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.16_090 reference_value: -9.769 group: P tags: "P-O,scaling=0.90,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.16 bis(difluorophosphanyl)thioether ... pyridine-N-oxide 0.95 curve: 6.2.16 curve_name: bis(difluorophosphanyl)thioether ... pyridine-N-oxide curve_x: 0.95 shortname: 6.2.16_0.95_bisdifluorophosphanylthioether--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.16_095 reference_value: -10.473 group: P tags: "P-O,scaling=0.95,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.16 bis(difluorophosphanyl)thioether ... pyridine-N-oxide 1.00 curve: 6.2.16 curve_name: bis(difluorophosphanyl)thioether ... pyridine-N-oxide curve_x: 1.00 shortname: 6.2.16_1.00_bisdifluorophosphanylthioether--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.16_100 reference_value: -10.420 group: P tags: "P-O,scaling=1.00,equilibrium,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.16 bis(difluorophosphanyl)thioether ... pyridine-N-oxide 1.05 curve: 6.2.16 curve_name: bis(difluorophosphanyl)thioether ... pyridine-N-oxide curve_x: 1.05 shortname: 6.2.16_1.05_bisdifluorophosphanylthioether--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.16_105 reference_value: -9.922 group: P tags: "P-O,scaling=1.05,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.16 bis(difluorophosphanyl)thioether ... pyridine-N-oxide 1.10 curve: 6.2.16 curve_name: bis(difluorophosphanyl)thioether ... pyridine-N-oxide curve_x: 1.10 shortname: 6.2.16_1.10_bisdifluorophosphanylthioether--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.16_110 reference_value: -9.183 group: P tags: "P-O,scaling=1.10,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.16 bis(difluorophosphanyl)thioether ... pyridine-N-oxide 1.25 curve: 6.2.16 curve_name: bis(difluorophosphanyl)thioether ... pyridine-N-oxide curve_x: 1.25 shortname: 6.2.16_1.25_bisdifluorophosphanylthioether--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.16_125 reference_value: -6.634 group: P tags: "P-O,scaling=1.25,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.16 bis(difluorophosphanyl)thioether ... pyridine-N-oxide 1.50 curve: 6.2.16 curve_name: bis(difluorophosphanyl)thioether ... pyridine-N-oxide curve_x: 1.50 shortname: 6.2.16_1.50_bisdifluorophosphanylthioether--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.16_150 reference_value: -3.499 group: P tags: "P-O,scaling=1.50,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.16 bis(difluorophosphanyl)thioether ... pyridine-N-oxide 2.00 curve: 6.2.16 curve_name: bis(difluorophosphanyl)thioether ... pyridine-N-oxide curve_x: 2.00 shortname: 6.2.16_2.00_bisdifluorophosphanylthioether--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.16_200 reference_value: -1.132 group: P tags: "P-O,scaling=2.00,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.17 fluorobromocyanophosphine ... pyridine-N-oxide 0.80 curve: 6.2.17 curve_name: fluorobromocyanophosphine ... pyridine-N-oxide curve_x: 0.80 shortname: 6.2.17_0.80_fluorobromocyanophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.17_080 reference_value: -8.056 group: P tags: "P-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.17 fluorobromocyanophosphine ... pyridine-N-oxide 0.85 curve: 6.2.17 curve_name: fluorobromocyanophosphine ... pyridine-N-oxide curve_x: 0.85 shortname: 6.2.17_0.85_fluorobromocyanophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.17_085 reference_value: -13.200 group: P tags: "P-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.17 fluorobromocyanophosphine ... pyridine-N-oxide 0.90 curve: 6.2.17 curve_name: fluorobromocyanophosphine ... pyridine-N-oxide curve_x: 0.90 shortname: 6.2.17_0.90_fluorobromocyanophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.17_090 reference_value: -15.720 group: P tags: "P-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.17 fluorobromocyanophosphine ... pyridine-N-oxide 0.95 curve: 6.2.17 curve_name: fluorobromocyanophosphine ... pyridine-N-oxide curve_x: 0.95 shortname: 6.2.17_0.95_fluorobromocyanophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.17_095 reference_value: -16.600 group: P tags: "P-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.17 fluorobromocyanophosphine ... pyridine-N-oxide 1.00 curve: 6.2.17 curve_name: fluorobromocyanophosphine ... pyridine-N-oxide curve_x: 1.00 shortname: 6.2.17_1.00_fluorobromocyanophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.17_100 reference_value: -16.465 group: P tags: "P-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.17 fluorobromocyanophosphine ... pyridine-N-oxide 1.05 curve: 6.2.17 curve_name: fluorobromocyanophosphine ... pyridine-N-oxide curve_x: 1.05 shortname: 6.2.17_1.05_fluorobromocyanophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.17_105 reference_value: -15.720 group: P tags: "P-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.17 fluorobromocyanophosphine ... pyridine-N-oxide 1.10 curve: 6.2.17 curve_name: fluorobromocyanophosphine ... pyridine-N-oxide curve_x: 1.10 shortname: 6.2.17_1.10_fluorobromocyanophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.17_110 reference_value: -14.641 group: P tags: "P-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.17 fluorobromocyanophosphine ... pyridine-N-oxide 1.25 curve: 6.2.17 curve_name: fluorobromocyanophosphine ... pyridine-N-oxide curve_x: 1.25 shortname: 6.2.17_1.25_fluorobromocyanophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.17_125 reference_value: -10.878 group: P tags: "P-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.17 fluorobromocyanophosphine ... pyridine-N-oxide 1.50 curve: 6.2.17 curve_name: fluorobromocyanophosphine ... pyridine-N-oxide curve_x: 1.50 shortname: 6.2.17_1.50_fluorobromocyanophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.17_150 reference_value: -6.024 group: P tags: "P-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.17 fluorobromocyanophosphine ... pyridine-N-oxide 2.00 curve: 6.2.17 curve_name: fluorobromocyanophosphine ... pyridine-N-oxide curve_x: 2.00 shortname: 6.2.17_2.00_fluorobromocyanophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.17_200 reference_value: -2.044 group: P tags: "P-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.18 fluorophosphine ... pyridine-N-oxide 0.80 curve: 6.2.18 curve_name: fluorophosphine ... pyridine-N-oxide curve_x: 0.80 shortname: 6.2.18_0.80_fluorophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.18_080 reference_value: -1.787 group: P tags: "P-O,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.18 fluorophosphine ... pyridine-N-oxide 0.85 curve: 6.2.18 curve_name: fluorophosphine ... pyridine-N-oxide curve_x: 0.85 shortname: 6.2.18_0.85_fluorophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.18_085 reference_value: -5.964 group: P tags: "P-O,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.18 fluorophosphine ... pyridine-N-oxide 0.90 curve: 6.2.18 curve_name: fluorophosphine ... pyridine-N-oxide curve_x: 0.90 shortname: 6.2.18_0.90_fluorophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.18_090 reference_value: -8.147 group: P tags: "P-O,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.18 fluorophosphine ... pyridine-N-oxide 0.95 curve: 6.2.18 curve_name: fluorophosphine ... pyridine-N-oxide curve_x: 0.95 shortname: 6.2.18_0.95_fluorophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.18_095 reference_value: -9.062 group: P tags: "P-O,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.18 fluorophosphine ... pyridine-N-oxide 1.00 curve: 6.2.18 curve_name: fluorophosphine ... pyridine-N-oxide curve_x: 1.00 shortname: 6.2.18_1.00_fluorophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.18_100 reference_value: -9.186 group: P tags: "P-O,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.18 fluorophosphine ... pyridine-N-oxide 1.05 curve: 6.2.18 curve_name: fluorophosphine ... pyridine-N-oxide curve_x: 1.05 shortname: 6.2.18_1.05_fluorophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.18_105 reference_value: -8.841 group: P tags: "P-O,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.18 fluorophosphine ... pyridine-N-oxide 1.10 curve: 6.2.18 curve_name: fluorophosphine ... pyridine-N-oxide curve_x: 1.10 shortname: 6.2.18_1.10_fluorophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.18_110 reference_value: -8.236 group: P tags: "P-O,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.18 fluorophosphine ... pyridine-N-oxide 1.25 curve: 6.2.18 curve_name: fluorophosphine ... pyridine-N-oxide curve_x: 1.25 shortname: 6.2.18_1.25_fluorophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.18_125 reference_value: -6.008 group: P tags: "P-O,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.18 fluorophosphine ... pyridine-N-oxide 1.50 curve: 6.2.18 curve_name: fluorophosphine ... pyridine-N-oxide curve_x: 1.50 shortname: 6.2.18_1.50_fluorophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.18_150 reference_value: -3.205 group: P tags: "P-O,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.18 fluorophosphine ... pyridine-N-oxide 2.00 curve: 6.2.18 curve_name: fluorophosphine ... pyridine-N-oxide curve_x: 2.00 shortname: 6.2.18_2.00_fluorophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.18_200 reference_value: -1.067 group: P tags: "P-O,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.19 tricyanophosphine ... pyridine-N-oxide 0.80 curve: 6.2.19 curve_name: tricyanophosphine ... pyridine-N-oxide curve_x: 0.80 shortname: 6.2.19_0.80_tricyanophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.19_080 reference_value: -7.182 group: P tags: "P-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.19 tricyanophosphine ... pyridine-N-oxide 0.85 curve: 6.2.19 curve_name: tricyanophosphine ... pyridine-N-oxide curve_x: 0.85 shortname: 6.2.19_0.85_tricyanophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.19_085 reference_value: -13.958 group: P tags: "P-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.19 tricyanophosphine ... pyridine-N-oxide 0.90 curve: 6.2.19 curve_name: tricyanophosphine ... pyridine-N-oxide curve_x: 0.90 shortname: 6.2.19_0.90_tricyanophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.19_090 reference_value: -17.546 group: P tags: "P-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.19 tricyanophosphine ... pyridine-N-oxide 0.95 curve: 6.2.19 curve_name: tricyanophosphine ... pyridine-N-oxide curve_x: 0.95 shortname: 6.2.19_0.95_tricyanophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.19_095 reference_value: -19.039 group: P tags: "P-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.19 tricyanophosphine ... pyridine-N-oxide 1.00 curve: 6.2.19 curve_name: tricyanophosphine ... pyridine-N-oxide curve_x: 1.00 shortname: 6.2.19_1.00_tricyanophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.19_100 reference_value: -19.184 group: P tags: "P-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.19 tricyanophosphine ... pyridine-N-oxide 1.05 curve: 6.2.19 curve_name: tricyanophosphine ... pyridine-N-oxide curve_x: 1.05 shortname: 6.2.19_1.05_tricyanophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.19_105 reference_value: -18.503 group: P tags: "P-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.19 tricyanophosphine ... pyridine-N-oxide 1.10 curve: 6.2.19 curve_name: tricyanophosphine ... pyridine-N-oxide curve_x: 1.10 shortname: 6.2.19_1.10_tricyanophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.19_110 reference_value: -17.352 group: P tags: "P-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.19 tricyanophosphine ... pyridine-N-oxide 1.25 curve: 6.2.19 curve_name: tricyanophosphine ... pyridine-N-oxide curve_x: 1.25 shortname: 6.2.19_1.25_tricyanophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.19_125 reference_value: -13.081 group: P tags: "P-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.19 tricyanophosphine ... pyridine-N-oxide 1.50 curve: 6.2.19 curve_name: tricyanophosphine ... pyridine-N-oxide curve_x: 1.50 shortname: 6.2.19_1.50_tricyanophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.19_150 reference_value: -7.442 group: P tags: "P-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 6.2.19 tricyanophosphine ... pyridine-N-oxide 2.00 curve: 6.2.19 curve_name: tricyanophosphine ... pyridine-N-oxide curve_x: 2.00 shortname: 6.2.19_2.00_tricyanophosphine--pyridine-N-oxide geometry: NCIA_SH250x10:6.2.19_200 reference_value: -2.712 group: P tags: "P-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.01 perfluorodimethylcyanoarsine ... acetonitrile 0.80 curve: 7.1.01 curve_name: perfluorodimethylcyanoarsine ... acetonitrile curve_x: 0.80 shortname: 7.1.01_0.80_perfluorodimethylcyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.01_080 reference_value: -0.642 group: As tags: "As-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.01 perfluorodimethylcyanoarsine ... acetonitrile 0.85 curve: 7.1.01 curve_name: perfluorodimethylcyanoarsine ... acetonitrile curve_x: 0.85 shortname: 7.1.01_0.85_perfluorodimethylcyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.01_085 reference_value: -4.007 group: As tags: "As-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.01 perfluorodimethylcyanoarsine ... acetonitrile 0.90 curve: 7.1.01 curve_name: perfluorodimethylcyanoarsine ... acetonitrile curve_x: 0.90 shortname: 7.1.01_0.90_perfluorodimethylcyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.01_090 reference_value: -5.798 group: As tags: "As-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.01 perfluorodimethylcyanoarsine ... acetonitrile 0.95 curve: 7.1.01 curve_name: perfluorodimethylcyanoarsine ... acetonitrile curve_x: 0.95 shortname: 7.1.01_0.95_perfluorodimethylcyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.01_095 reference_value: -6.566 group: As tags: "As-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.01 perfluorodimethylcyanoarsine ... acetonitrile 1.00 curve: 7.1.01 curve_name: perfluorodimethylcyanoarsine ... acetonitrile curve_x: 1.00 shortname: 7.1.01_1.00_perfluorodimethylcyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.01_100 reference_value: -6.699 group: As tags: "As-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.01 perfluorodimethylcyanoarsine ... acetonitrile 1.05 curve: 7.1.01 curve_name: perfluorodimethylcyanoarsine ... acetonitrile curve_x: 1.05 shortname: 7.1.01_1.05_perfluorodimethylcyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.01_105 reference_value: -6.461 group: As tags: "As-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.01 perfluorodimethylcyanoarsine ... acetonitrile 1.10 curve: 7.1.01 curve_name: perfluorodimethylcyanoarsine ... acetonitrile curve_x: 1.10 shortname: 7.1.01_1.10_perfluorodimethylcyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.01_110 reference_value: -6.024 group: As tags: "As-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.01 perfluorodimethylcyanoarsine ... acetonitrile 1.25 curve: 7.1.01 curve_name: perfluorodimethylcyanoarsine ... acetonitrile curve_x: 1.25 shortname: 7.1.01_1.25_perfluorodimethylcyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.01_125 reference_value: -4.420 group: As tags: "As-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.01 perfluorodimethylcyanoarsine ... acetonitrile 1.50 curve: 7.1.01 curve_name: perfluorodimethylcyanoarsine ... acetonitrile curve_x: 1.50 shortname: 7.1.01_1.50_perfluorodimethylcyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.01_150 reference_value: -2.429 group: As tags: "As-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.01 perfluorodimethylcyanoarsine ... acetonitrile 2.00 curve: 7.1.01 curve_name: perfluorodimethylcyanoarsine ... acetonitrile curve_x: 2.00 shortname: 7.1.01_2.00_perfluorodimethylcyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.01_200 reference_value: -0.899 group: As tags: "As-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.02 bis(difluoroarsanyl)thioether ... acetonitrile 0.80 curve: 7.1.02 curve_name: bis(difluoroarsanyl)thioether ... acetonitrile curve_x: 0.80 shortname: 7.1.02_0.80_bisdifluoroarsanylthioether--acetonitrile geometry: NCIA_SH250x10:7.1.02_080 reference_value: 0.395 group: As tags: "As-N,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.02 bis(difluoroarsanyl)thioether ... acetonitrile 0.85 curve: 7.1.02 curve_name: bis(difluoroarsanyl)thioether ... acetonitrile curve_x: 0.85 shortname: 7.1.02_0.85_bisdifluoroarsanylthioether--acetonitrile geometry: NCIA_SH250x10:7.1.02_085 reference_value: -3.783 group: As tags: "As-N,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.02 bis(difluoroarsanyl)thioether ... acetonitrile 0.90 curve: 7.1.02 curve_name: bis(difluoroarsanyl)thioether ... acetonitrile curve_x: 0.90 shortname: 7.1.02_0.90_bisdifluoroarsanylthioether--acetonitrile geometry: NCIA_SH250x10:7.1.02_090 reference_value: -5.880 group: As tags: "As-N,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.02 bis(difluoroarsanyl)thioether ... acetonitrile 0.95 curve: 7.1.02 curve_name: bis(difluoroarsanyl)thioether ... acetonitrile curve_x: 0.95 shortname: 7.1.02_0.95_bisdifluoroarsanylthioether--acetonitrile geometry: NCIA_SH250x10:7.1.02_095 reference_value: -6.690 group: As tags: "As-N,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.02 bis(difluoroarsanyl)thioether ... acetonitrile 1.00 curve: 7.1.02 curve_name: bis(difluoroarsanyl)thioether ... acetonitrile curve_x: 1.00 shortname: 7.1.02_1.00_bisdifluoroarsanylthioether--acetonitrile geometry: NCIA_SH250x10:7.1.02_100 reference_value: -6.744 group: As tags: "As-N,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.02 bis(difluoroarsanyl)thioether ... acetonitrile 1.05 curve: 7.1.02 curve_name: bis(difluoroarsanyl)thioether ... acetonitrile curve_x: 1.05 shortname: 7.1.02_1.05_bisdifluoroarsanylthioether--acetonitrile geometry: NCIA_SH250x10:7.1.02_105 reference_value: -6.390 group: As tags: "As-N,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.02 bis(difluoroarsanyl)thioether ... acetonitrile 1.10 curve: 7.1.02 curve_name: bis(difluoroarsanyl)thioether ... acetonitrile curve_x: 1.10 shortname: 7.1.02_1.10_bisdifluoroarsanylthioether--acetonitrile geometry: NCIA_SH250x10:7.1.02_110 reference_value: -5.845 group: As tags: "As-N,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.02 bis(difluoroarsanyl)thioether ... acetonitrile 1.25 curve: 7.1.02 curve_name: bis(difluoroarsanyl)thioether ... acetonitrile curve_x: 1.25 shortname: 7.1.02_1.25_bisdifluoroarsanylthioether--acetonitrile geometry: NCIA_SH250x10:7.1.02_125 reference_value: -4.076 group: As tags: "As-N,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.02 bis(difluoroarsanyl)thioether ... acetonitrile 1.50 curve: 7.1.02 curve_name: bis(difluoroarsanyl)thioether ... acetonitrile curve_x: 1.50 shortname: 7.1.02_1.50_bisdifluoroarsanylthioether--acetonitrile geometry: NCIA_SH250x10:7.1.02_150 reference_value: -2.150 group: As tags: "As-N,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.02 bis(difluoroarsanyl)thioether ... acetonitrile 2.00 curve: 7.1.02 curve_name: bis(difluoroarsanyl)thioether ... acetonitrile curve_x: 2.00 shortname: 7.1.02_2.00_bisdifluoroarsanylthioether--acetonitrile geometry: NCIA_SH250x10:7.1.02_200 reference_value: -0.784 group: As tags: "As-N,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.03 fluorobromocyanoarsine ... acetonitrile 0.80 curve: 7.1.03 curve_name: fluorobromocyanoarsine ... acetonitrile curve_x: 0.80 shortname: 7.1.03_0.80_fluorobromocyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.03_080 reference_value: 0.591 group: As tags: "As-N,scaling=0.80,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.03 fluorobromocyanoarsine ... acetonitrile 0.85 curve: 7.1.03 curve_name: fluorobromocyanoarsine ... acetonitrile curve_x: 0.85 shortname: 7.1.03_0.85_fluorobromocyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.03_085 reference_value: -4.873 group: As tags: "As-N,scaling=0.85,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.03 fluorobromocyanoarsine ... acetonitrile 0.90 curve: 7.1.03 curve_name: fluorobromocyanoarsine ... acetonitrile curve_x: 0.90 shortname: 7.1.03_0.90_fluorobromocyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.03_090 reference_value: -7.723 group: As tags: "As-N,scaling=0.90,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.03 fluorobromocyanoarsine ... acetonitrile 0.95 curve: 7.1.03 curve_name: fluorobromocyanoarsine ... acetonitrile curve_x: 0.95 shortname: 7.1.03_0.95_fluorobromocyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.03_095 reference_value: -8.942 group: As tags: "As-N,scaling=0.95,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.03 fluorobromocyanoarsine ... acetonitrile 1.00 curve: 7.1.03 curve_name: fluorobromocyanoarsine ... acetonitrile curve_x: 1.00 shortname: 7.1.03_1.00_fluorobromocyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.03_100 reference_value: -9.176 group: As tags: "As-N,scaling=1.00,equilibrium,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.03 fluorobromocyanoarsine ... acetonitrile 1.05 curve: 7.1.03 curve_name: fluorobromocyanoarsine ... acetonitrile curve_x: 1.05 shortname: 7.1.03_1.05_fluorobromocyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.03_105 reference_value: -8.847 group: As tags: "As-N,scaling=1.05,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.03 fluorobromocyanoarsine ... acetonitrile 1.10 curve: 7.1.03 curve_name: fluorobromocyanoarsine ... acetonitrile curve_x: 1.10 shortname: 7.1.03_1.10_fluorobromocyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.03_110 reference_value: -8.227 group: As tags: "As-N,scaling=1.10,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.03 fluorobromocyanoarsine ... acetonitrile 1.25 curve: 7.1.03 curve_name: fluorobromocyanoarsine ... acetonitrile curve_x: 1.25 shortname: 7.1.03_1.25_fluorobromocyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.03_125 reference_value: -5.972 group: As tags: "As-N,scaling=1.25,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.03 fluorobromocyanoarsine ... acetonitrile 1.50 curve: 7.1.03 curve_name: fluorobromocyanoarsine ... acetonitrile curve_x: 1.50 shortname: 7.1.03_1.50_fluorobromocyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.03_150 reference_value: -3.262 group: As tags: "As-N,scaling=1.50,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.03 fluorobromocyanoarsine ... acetonitrile 2.00 curve: 7.1.03 curve_name: fluorobromocyanoarsine ... acetonitrile curve_x: 2.00 shortname: 7.1.03_2.00_fluorobromocyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.03_200 reference_value: -1.198 group: As tags: "As-N,scaling=2.00,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.04 fluoroarsine ... acetonitrile 0.80 curve: 7.1.04 curve_name: fluoroarsine ... acetonitrile curve_x: 0.80 shortname: 7.1.04_0.80_fluoroarsine--acetonitrile geometry: NCIA_SH250x10:7.1.04_080 reference_value: 0.131 group: As tags: "As-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.04 fluoroarsine ... acetonitrile 0.85 curve: 7.1.04 curve_name: fluoroarsine ... acetonitrile curve_x: 0.85 shortname: 7.1.04_0.85_fluoroarsine--acetonitrile geometry: NCIA_SH250x10:7.1.04_085 reference_value: -3.655 group: As tags: "As-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.04 fluoroarsine ... acetonitrile 0.90 curve: 7.1.04 curve_name: fluoroarsine ... acetonitrile curve_x: 0.90 shortname: 7.1.04_0.90_fluoroarsine--acetonitrile geometry: NCIA_SH250x10:7.1.04_090 reference_value: -5.666 group: As tags: "As-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.04 fluoroarsine ... acetonitrile 0.95 curve: 7.1.04 curve_name: fluoroarsine ... acetonitrile curve_x: 0.95 shortname: 7.1.04_0.95_fluoroarsine--acetonitrile geometry: NCIA_SH250x10:7.1.04_095 reference_value: -6.535 group: As tags: "As-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.04 fluoroarsine ... acetonitrile 1.00 curve: 7.1.04 curve_name: fluoroarsine ... acetonitrile curve_x: 1.00 shortname: 7.1.04_1.00_fluoroarsine--acetonitrile geometry: NCIA_SH250x10:7.1.04_100 reference_value: -6.701 group: As tags: "As-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.04 fluoroarsine ... acetonitrile 1.05 curve: 7.1.04 curve_name: fluoroarsine ... acetonitrile curve_x: 1.05 shortname: 7.1.04_1.05_fluoroarsine--acetonitrile geometry: NCIA_SH250x10:7.1.04_105 reference_value: -6.457 group: As tags: "As-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.04 fluoroarsine ... acetonitrile 1.10 curve: 7.1.04 curve_name: fluoroarsine ... acetonitrile curve_x: 1.10 shortname: 7.1.04_1.10_fluoroarsine--acetonitrile geometry: NCIA_SH250x10:7.1.04_110 reference_value: -5.999 group: As tags: "As-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.04 fluoroarsine ... acetonitrile 1.25 curve: 7.1.04 curve_name: fluoroarsine ... acetonitrile curve_x: 1.25 shortname: 7.1.04_1.25_fluoroarsine--acetonitrile geometry: NCIA_SH250x10:7.1.04_125 reference_value: -4.337 group: As tags: "As-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.04 fluoroarsine ... acetonitrile 1.50 curve: 7.1.04 curve_name: fluoroarsine ... acetonitrile curve_x: 1.50 shortname: 7.1.04_1.50_fluoroarsine--acetonitrile geometry: NCIA_SH250x10:7.1.04_150 reference_value: -2.372 group: As tags: "As-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.04 fluoroarsine ... acetonitrile 2.00 curve: 7.1.04 curve_name: fluoroarsine ... acetonitrile curve_x: 2.00 shortname: 7.1.04_2.00_fluoroarsine--acetonitrile geometry: NCIA_SH250x10:7.1.04_200 reference_value: -0.921 group: As tags: "As-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.05 tricyanoarsine ... acetonitrile 0.80 curve: 7.1.05 curve_name: tricyanoarsine ... acetonitrile curve_x: 0.80 shortname: 7.1.05_0.80_tricyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.05_080 reference_value: 0.204 group: As tags: "As-N,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.05 tricyanoarsine ... acetonitrile 0.85 curve: 7.1.05 curve_name: tricyanoarsine ... acetonitrile curve_x: 0.85 shortname: 7.1.05_0.85_tricyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.05_085 reference_value: -5.806 group: As tags: "As-N,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.05 tricyanoarsine ... acetonitrile 0.90 curve: 7.1.05 curve_name: tricyanoarsine ... acetonitrile curve_x: 0.90 shortname: 7.1.05_0.90_tricyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.05_090 reference_value: -8.991 group: As tags: "As-N,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.05 tricyanoarsine ... acetonitrile 0.95 curve: 7.1.05 curve_name: tricyanoarsine ... acetonitrile curve_x: 0.95 shortname: 7.1.05_0.95_tricyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.05_095 reference_value: -10.386 group: As tags: "As-N,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.05 tricyanoarsine ... acetonitrile 1.00 curve: 7.1.05 curve_name: tricyanoarsine ... acetonitrile curve_x: 1.00 shortname: 7.1.05_1.00_tricyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.05_100 reference_value: -10.683 group: As tags: "As-N,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.05 tricyanoarsine ... acetonitrile 1.05 curve: 7.1.05 curve_name: tricyanoarsine ... acetonitrile curve_x: 1.05 shortname: 7.1.05_1.05_tricyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.05_105 reference_value: -10.342 group: As tags: "As-N,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.05 tricyanoarsine ... acetonitrile 1.10 curve: 7.1.05 curve_name: tricyanoarsine ... acetonitrile curve_x: 1.10 shortname: 7.1.05_1.10_tricyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.05_110 reference_value: -9.662 group: As tags: "As-N,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.05 tricyanoarsine ... acetonitrile 1.25 curve: 7.1.05 curve_name: tricyanoarsine ... acetonitrile curve_x: 1.25 shortname: 7.1.05_1.25_tricyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.05_125 reference_value: -7.117 group: As tags: "As-N,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.05 tricyanoarsine ... acetonitrile 1.50 curve: 7.1.05 curve_name: tricyanoarsine ... acetonitrile curve_x: 1.50 shortname: 7.1.05_1.50_tricyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.05_150 reference_value: -3.963 group: As tags: "As-N,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.05 tricyanoarsine ... acetonitrile 2.00 curve: 7.1.05 curve_name: tricyanoarsine ... acetonitrile curve_x: 2.00 shortname: 7.1.05_2.00_tricyanoarsine--acetonitrile geometry: NCIA_SH250x10:7.1.05_200 reference_value: -1.481 group: As tags: "As-N,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.06 perfluorodimethylcyanoarsine ... pyrazine 0.80 curve: 7.1.06 curve_name: perfluorodimethylcyanoarsine ... pyrazine curve_x: 0.80 shortname: 7.1.06_0.80_perfluorodimethylcyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.06_080 reference_value: -0.508 group: As tags: "As-N,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.06 perfluorodimethylcyanoarsine ... pyrazine 0.85 curve: 7.1.06 curve_name: perfluorodimethylcyanoarsine ... pyrazine curve_x: 0.85 shortname: 7.1.06_0.85_perfluorodimethylcyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.06_085 reference_value: -5.639 group: As tags: "As-N,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.06 perfluorodimethylcyanoarsine ... pyrazine 0.90 curve: 7.1.06 curve_name: perfluorodimethylcyanoarsine ... pyrazine curve_x: 0.90 shortname: 7.1.06_0.90_perfluorodimethylcyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.06_090 reference_value: -8.329 group: As tags: "As-N,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.06 perfluorodimethylcyanoarsine ... pyrazine 0.95 curve: 7.1.06 curve_name: perfluorodimethylcyanoarsine ... pyrazine curve_x: 0.95 shortname: 7.1.06_0.95_perfluorodimethylcyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.06_095 reference_value: -9.445 group: As tags: "As-N,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.06 perfluorodimethylcyanoarsine ... pyrazine 1.00 curve: 7.1.06 curve_name: perfluorodimethylcyanoarsine ... pyrazine curve_x: 1.00 shortname: 7.1.06_1.00_perfluorodimethylcyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.06_100 reference_value: -9.589 group: As tags: "As-N,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.06 perfluorodimethylcyanoarsine ... pyrazine 1.05 curve: 7.1.06 curve_name: perfluorodimethylcyanoarsine ... pyrazine curve_x: 1.05 shortname: 7.1.06_1.05_perfluorodimethylcyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.06_105 reference_value: -9.168 group: As tags: "As-N,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.06 perfluorodimethylcyanoarsine ... pyrazine 1.10 curve: 7.1.06 curve_name: perfluorodimethylcyanoarsine ... pyrazine curve_x: 1.10 shortname: 7.1.06_1.10_perfluorodimethylcyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.06_110 reference_value: -8.449 group: As tags: "As-N,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.06 perfluorodimethylcyanoarsine ... pyrazine 1.25 curve: 7.1.06 curve_name: perfluorodimethylcyanoarsine ... pyrazine curve_x: 1.25 shortname: 7.1.06_1.25_perfluorodimethylcyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.06_125 reference_value: -5.901 group: As tags: "As-N,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.06 perfluorodimethylcyanoarsine ... pyrazine 1.50 curve: 7.1.06 curve_name: perfluorodimethylcyanoarsine ... pyrazine curve_x: 1.50 shortname: 7.1.06_1.50_perfluorodimethylcyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.06_150 reference_value: -2.858 group: As tags: "As-N,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.06 perfluorodimethylcyanoarsine ... pyrazine 2.00 curve: 7.1.06 curve_name: perfluorodimethylcyanoarsine ... pyrazine curve_x: 2.00 shortname: 7.1.06_2.00_perfluorodimethylcyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.06_200 reference_value: -0.736 group: As tags: "As-N,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.07 bis(difluoroarsanyl)thioether ... pyrazine 0.80 curve: 7.1.07 curve_name: bis(difluoroarsanyl)thioether ... pyrazine curve_x: 0.80 shortname: 7.1.07_0.80_bisdifluoroarsanylthioether--pyrazine geometry: NCIA_SH250x10:7.1.07_080 reference_value: -1.697 group: As tags: "As-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.07 bis(difluoroarsanyl)thioether ... pyrazine 0.85 curve: 7.1.07 curve_name: bis(difluoroarsanyl)thioether ... pyrazine curve_x: 0.85 shortname: 7.1.07_0.85_bisdifluoroarsanylthioether--pyrazine geometry: NCIA_SH250x10:7.1.07_085 reference_value: -6.244 group: As tags: "As-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.07 bis(difluoroarsanyl)thioether ... pyrazine 0.90 curve: 7.1.07 curve_name: bis(difluoroarsanyl)thioether ... pyrazine curve_x: 0.90 shortname: 7.1.07_0.90_bisdifluoroarsanylthioether--pyrazine geometry: NCIA_SH250x10:7.1.07_090 reference_value: -8.470 group: As tags: "As-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.07 bis(difluoroarsanyl)thioether ... pyrazine 0.95 curve: 7.1.07 curve_name: bis(difluoroarsanyl)thioether ... pyrazine curve_x: 0.95 shortname: 7.1.07_0.95_bisdifluoroarsanylthioether--pyrazine geometry: NCIA_SH250x10:7.1.07_095 reference_value: -9.288 group: As tags: "As-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.07 bis(difluoroarsanyl)thioether ... pyrazine 1.00 curve: 7.1.07 curve_name: bis(difluoroarsanyl)thioether ... pyrazine curve_x: 1.00 shortname: 7.1.07_1.00_bisdifluoroarsanylthioether--pyrazine geometry: NCIA_SH250x10:7.1.07_100 reference_value: -9.273 group: As tags: "As-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.07 bis(difluoroarsanyl)thioether ... pyrazine 1.05 curve: 7.1.07 curve_name: bis(difluoroarsanyl)thioether ... pyrazine curve_x: 1.05 shortname: 7.1.07_1.05_bisdifluoroarsanylthioether--pyrazine geometry: NCIA_SH250x10:7.1.07_105 reference_value: -8.787 group: As tags: "As-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.07 bis(difluoroarsanyl)thioether ... pyrazine 1.10 curve: 7.1.07 curve_name: bis(difluoroarsanyl)thioether ... pyrazine curve_x: 1.10 shortname: 7.1.07_1.10_bisdifluoroarsanylthioether--pyrazine geometry: NCIA_SH250x10:7.1.07_110 reference_value: -8.057 group: As tags: "As-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.07 bis(difluoroarsanyl)thioether ... pyrazine 1.25 curve: 7.1.07 curve_name: bis(difluoroarsanyl)thioether ... pyrazine curve_x: 1.25 shortname: 7.1.07_1.25_bisdifluoroarsanylthioether--pyrazine geometry: NCIA_SH250x10:7.1.07_125 reference_value: -5.592 group: As tags: "As-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.07 bis(difluoroarsanyl)thioether ... pyrazine 1.50 curve: 7.1.07 curve_name: bis(difluoroarsanyl)thioether ... pyrazine curve_x: 1.50 shortname: 7.1.07_1.50_bisdifluoroarsanylthioether--pyrazine geometry: NCIA_SH250x10:7.1.07_150 reference_value: -2.688 group: As tags: "As-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.07 bis(difluoroarsanyl)thioether ... pyrazine 2.00 curve: 7.1.07 curve_name: bis(difluoroarsanyl)thioether ... pyrazine curve_x: 2.00 shortname: 7.1.07_2.00_bisdifluoroarsanylthioether--pyrazine geometry: NCIA_SH250x10:7.1.07_200 reference_value: -0.679 group: As tags: "As-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.08 fluorobromocyanoarsine ... pyrazine 0.80 curve: 7.1.08 curve_name: fluorobromocyanoarsine ... pyrazine curve_x: 0.80 shortname: 7.1.08_0.80_fluorobromocyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.08_080 reference_value: -3.101 group: As tags: "As-N,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.08 fluorobromocyanoarsine ... pyrazine 0.85 curve: 7.1.08 curve_name: fluorobromocyanoarsine ... pyrazine curve_x: 0.85 shortname: 7.1.08_0.85_fluorobromocyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.08_085 reference_value: -8.569 group: As tags: "As-N,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.08 fluorobromocyanoarsine ... pyrazine 0.90 curve: 7.1.08 curve_name: fluorobromocyanoarsine ... pyrazine curve_x: 0.90 shortname: 7.1.08_0.90_fluorobromocyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.08_090 reference_value: -11.305 group: As tags: "As-N,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.08 fluorobromocyanoarsine ... pyrazine 0.95 curve: 7.1.08 curve_name: fluorobromocyanoarsine ... pyrazine curve_x: 0.95 shortname: 7.1.08_0.95_fluorobromocyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.08_095 reference_value: -12.334 group: As tags: "As-N,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.08 fluorobromocyanoarsine ... pyrazine 1.00 curve: 7.1.08 curve_name: fluorobromocyanoarsine ... pyrazine curve_x: 1.00 shortname: 7.1.08_1.00_fluorobromocyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.08_100 reference_value: -12.325 group: As tags: "As-N,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.08 fluorobromocyanoarsine ... pyrazine 1.05 curve: 7.1.08 curve_name: fluorobromocyanoarsine ... pyrazine curve_x: 1.05 shortname: 7.1.08_1.05_fluorobromocyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.08_105 reference_value: -11.718 group: As tags: "As-N,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.08 fluorobromocyanoarsine ... pyrazine 1.10 curve: 7.1.08 curve_name: fluorobromocyanoarsine ... pyrazine curve_x: 1.10 shortname: 7.1.08_1.10_fluorobromocyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.08_110 reference_value: -10.795 group: As tags: "As-N,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.08 fluorobromocyanoarsine ... pyrazine 1.25 curve: 7.1.08 curve_name: fluorobromocyanoarsine ... pyrazine curve_x: 1.25 shortname: 7.1.08_1.25_fluorobromocyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.08_125 reference_value: -7.626 group: As tags: "As-N,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.08 fluorobromocyanoarsine ... pyrazine 1.50 curve: 7.1.08 curve_name: fluorobromocyanoarsine ... pyrazine curve_x: 1.50 shortname: 7.1.08_1.50_fluorobromocyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.08_150 reference_value: -3.795 group: As tags: "As-N,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.08 fluorobromocyanoarsine ... pyrazine 2.00 curve: 7.1.08 curve_name: fluorobromocyanoarsine ... pyrazine curve_x: 2.00 shortname: 7.1.08_2.00_fluorobromocyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.08_200 reference_value: -1.014 group: As tags: "As-N,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.09 fluoroarsine ... pyrazine 0.80 curve: 7.1.09 curve_name: fluoroarsine ... pyrazine curve_x: 0.80 shortname: 7.1.09_0.80_fluoroarsine--pyrazine geometry: NCIA_SH250x10:7.1.09_080 reference_value: -0.666 group: As tags: "As-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.09 fluoroarsine ... pyrazine 0.85 curve: 7.1.09 curve_name: fluoroarsine ... pyrazine curve_x: 0.85 shortname: 7.1.09_0.85_fluoroarsine--pyrazine geometry: NCIA_SH250x10:7.1.09_085 reference_value: -5.697 group: As tags: "As-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.09 fluoroarsine ... pyrazine 0.90 curve: 7.1.09 curve_name: fluoroarsine ... pyrazine curve_x: 0.90 shortname: 7.1.09_0.90_fluoroarsine--pyrazine geometry: NCIA_SH250x10:7.1.09_090 reference_value: -8.220 group: As tags: "As-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.09 fluoroarsine ... pyrazine 0.95 curve: 7.1.09 curve_name: fluoroarsine ... pyrazine curve_x: 0.95 shortname: 7.1.09_0.95_fluoroarsine--pyrazine geometry: NCIA_SH250x10:7.1.09_095 reference_value: -9.203 group: As tags: "As-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.09 fluoroarsine ... pyrazine 1.00 curve: 7.1.09 curve_name: fluoroarsine ... pyrazine curve_x: 1.00 shortname: 7.1.09_1.00_fluoroarsine--pyrazine geometry: NCIA_SH250x10:7.1.09_100 reference_value: -9.268 group: As tags: "As-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.09 fluoroarsine ... pyrazine 1.05 curve: 7.1.09 curve_name: fluoroarsine ... pyrazine curve_x: 1.05 shortname: 7.1.09_1.05_fluoroarsine--pyrazine geometry: NCIA_SH250x10:7.1.09_105 reference_value: -8.812 group: As tags: "As-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.09 fluoroarsine ... pyrazine 1.10 curve: 7.1.09 curve_name: fluoroarsine ... pyrazine curve_x: 1.10 shortname: 7.1.09_1.10_fluoroarsine--pyrazine geometry: NCIA_SH250x10:7.1.09_110 reference_value: -8.090 group: As tags: "As-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.09 fluoroarsine ... pyrazine 1.25 curve: 7.1.09 curve_name: fluoroarsine ... pyrazine curve_x: 1.25 shortname: 7.1.09_1.25_fluoroarsine--pyrazine geometry: NCIA_SH250x10:7.1.09_125 reference_value: -5.614 group: As tags: "As-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.09 fluoroarsine ... pyrazine 1.50 curve: 7.1.09 curve_name: fluoroarsine ... pyrazine curve_x: 1.50 shortname: 7.1.09_1.50_fluoroarsine--pyrazine geometry: NCIA_SH250x10:7.1.09_150 reference_value: -2.736 group: As tags: "As-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.09 fluoroarsine ... pyrazine 2.00 curve: 7.1.09 curve_name: fluoroarsine ... pyrazine curve_x: 2.00 shortname: 7.1.09_2.00_fluoroarsine--pyrazine geometry: NCIA_SH250x10:7.1.09_200 reference_value: -0.773 group: As tags: "As-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.10 tricyanoarsine ... pyrazine 0.80 curve: 7.1.10 curve_name: tricyanoarsine ... pyrazine curve_x: 0.80 shortname: 7.1.10_0.80_tricyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.10_080 reference_value: -1.628 group: As tags: "As-N,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.10 tricyanoarsine ... pyrazine 0.85 curve: 7.1.10 curve_name: tricyanoarsine ... pyrazine curve_x: 0.85 shortname: 7.1.10_0.85_tricyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.10_085 reference_value: -8.029 group: As tags: "As-N,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.10 tricyanoarsine ... pyrazine 0.90 curve: 7.1.10 curve_name: tricyanoarsine ... pyrazine curve_x: 0.90 shortname: 7.1.10_0.90_tricyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.10_090 reference_value: -11.445 group: As tags: "As-N,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.10 tricyanoarsine ... pyrazine 0.95 curve: 7.1.10 curve_name: tricyanoarsine ... pyrazine curve_x: 0.95 shortname: 7.1.10_0.95_tricyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.10_095 reference_value: -12.916 group: As tags: "As-N,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.10 tricyanoarsine ... pyrazine 1.00 curve: 7.1.10 curve_name: tricyanoarsine ... pyrazine curve_x: 1.00 shortname: 7.1.10_1.00_tricyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.10_100 reference_value: -13.159 group: As tags: "As-N,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.10 tricyanoarsine ... pyrazine 1.05 curve: 7.1.10 curve_name: tricyanoarsine ... pyrazine curve_x: 1.05 shortname: 7.1.10_1.05_tricyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.10_105 reference_value: -12.666 group: As tags: "As-N,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.10 tricyanoarsine ... pyrazine 1.10 curve: 7.1.10 curve_name: tricyanoarsine ... pyrazine curve_x: 1.10 shortname: 7.1.10_1.10_tricyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.10_110 reference_value: -11.770 group: As tags: "As-N,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.10 tricyanoarsine ... pyrazine 1.25 curve: 7.1.10 curve_name: tricyanoarsine ... pyrazine curve_x: 1.25 shortname: 7.1.10_1.25_tricyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.10_125 reference_value: -8.449 group: As tags: "As-N,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.10 tricyanoarsine ... pyrazine 1.50 curve: 7.1.10 curve_name: tricyanoarsine ... pyrazine curve_x: 1.50 shortname: 7.1.10_1.50_tricyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.10_150 reference_value: -4.298 group: As tags: "As-N,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.10 tricyanoarsine ... pyrazine 2.00 curve: 7.1.10 curve_name: tricyanoarsine ... pyrazine curve_x: 2.00 shortname: 7.1.10_2.00_tricyanoarsine--pyrazine geometry: NCIA_SH250x10:7.1.10_200 reference_value: -1.222 group: As tags: "As-N,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.11 perfluorodimethylcyanoarsine ... trimethylamine 0.80 curve: 7.1.11 curve_name: perfluorodimethylcyanoarsine ... trimethylamine curve_x: 0.80 shortname: 7.1.11_0.80_perfluorodimethylcyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.11_080 reference_value: 0.565 group: As tags: "As-N,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.11 perfluorodimethylcyanoarsine ... trimethylamine 0.85 curve: 7.1.11 curve_name: perfluorodimethylcyanoarsine ... trimethylamine curve_x: 0.85 shortname: 7.1.11_0.85_perfluorodimethylcyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.11_085 reference_value: -6.481 group: As tags: "As-N,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.11 perfluorodimethylcyanoarsine ... trimethylamine 0.90 curve: 7.1.11 curve_name: perfluorodimethylcyanoarsine ... trimethylamine curve_x: 0.90 shortname: 7.1.11_0.90_perfluorodimethylcyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.11_090 reference_value: -10.078 group: As tags: "As-N,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.11 perfluorodimethylcyanoarsine ... trimethylamine 0.95 curve: 7.1.11 curve_name: perfluorodimethylcyanoarsine ... trimethylamine curve_x: 0.95 shortname: 7.1.11_0.95_perfluorodimethylcyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.11_095 reference_value: -11.516 group: As tags: "As-N,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.11 perfluorodimethylcyanoarsine ... trimethylamine 1.00 curve: 7.1.11 curve_name: perfluorodimethylcyanoarsine ... trimethylamine curve_x: 1.00 shortname: 7.1.11_1.00_perfluorodimethylcyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.11_100 reference_value: -11.661 group: As tags: "As-N,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.11 perfluorodimethylcyanoarsine ... trimethylamine 1.05 curve: 7.1.11 curve_name: perfluorodimethylcyanoarsine ... trimethylamine curve_x: 1.05 shortname: 7.1.11_1.05_perfluorodimethylcyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.11_105 reference_value: -11.084 group: As tags: "As-N,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.11 perfluorodimethylcyanoarsine ... trimethylamine 1.10 curve: 7.1.11 curve_name: perfluorodimethylcyanoarsine ... trimethylamine curve_x: 1.10 shortname: 7.1.11_1.10_perfluorodimethylcyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.11_110 reference_value: -10.145 group: As tags: "As-N,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.11 perfluorodimethylcyanoarsine ... trimethylamine 1.25 curve: 7.1.11 curve_name: perfluorodimethylcyanoarsine ... trimethylamine curve_x: 1.25 shortname: 7.1.11_1.25_perfluorodimethylcyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.11_125 reference_value: -6.948 group: As tags: "As-N,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.11 perfluorodimethylcyanoarsine ... trimethylamine 1.50 curve: 7.1.11 curve_name: perfluorodimethylcyanoarsine ... trimethylamine curve_x: 1.50 shortname: 7.1.11_1.50_perfluorodimethylcyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.11_150 reference_value: -3.305 group: As tags: "As-N,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.11 perfluorodimethylcyanoarsine ... trimethylamine 2.00 curve: 7.1.11 curve_name: perfluorodimethylcyanoarsine ... trimethylamine curve_x: 2.00 shortname: 7.1.11_2.00_perfluorodimethylcyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.11_200 reference_value: -0.863 group: As tags: "As-N,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.12 bis(difluoroarsanyl)thioether ... trimethylamine 0.80 curve: 7.1.12 curve_name: bis(difluoroarsanyl)thioether ... trimethylamine curve_x: 0.80 shortname: 7.1.12_0.80_bisdifluoroarsanylthioether--trimethylamine geometry: NCIA_SH250x10:7.1.12_080 reference_value: -4.730 group: As tags: "As-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.12 bis(difluoroarsanyl)thioether ... trimethylamine 0.85 curve: 7.1.12 curve_name: bis(difluoroarsanyl)thioether ... trimethylamine curve_x: 0.85 shortname: 7.1.12_0.85_bisdifluoroarsanylthioether--trimethylamine geometry: NCIA_SH250x10:7.1.12_085 reference_value: -12.110 group: As tags: "As-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.12 bis(difluoroarsanyl)thioether ... trimethylamine 0.90 curve: 7.1.12 curve_name: bis(difluoroarsanyl)thioether ... trimethylamine curve_x: 0.90 shortname: 7.1.12_0.90_bisdifluoroarsanylthioether--trimethylamine geometry: NCIA_SH250x10:7.1.12_090 reference_value: -15.555 group: As tags: "As-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.12 bis(difluoroarsanyl)thioether ... trimethylamine 0.95 curve: 7.1.12 curve_name: bis(difluoroarsanyl)thioether ... trimethylamine curve_x: 0.95 shortname: 7.1.12_0.95_bisdifluoroarsanylthioether--trimethylamine geometry: NCIA_SH250x10:7.1.12_095 reference_value: -16.636 group: As tags: "As-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.12 bis(difluoroarsanyl)thioether ... trimethylamine 1.00 curve: 7.1.12 curve_name: bis(difluoroarsanyl)thioether ... trimethylamine curve_x: 1.00 shortname: 7.1.12_1.00_bisdifluoroarsanylthioether--trimethylamine geometry: NCIA_SH250x10:7.1.12_100 reference_value: -16.349 group: As tags: "As-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.12 bis(difluoroarsanyl)thioether ... trimethylamine 1.05 curve: 7.1.12 curve_name: bis(difluoroarsanyl)thioether ... trimethylamine curve_x: 1.05 shortname: 7.1.12_1.05_bisdifluoroarsanylthioether--trimethylamine geometry: NCIA_SH250x10:7.1.12_105 reference_value: -15.318 group: As tags: "As-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.12 bis(difluoroarsanyl)thioether ... trimethylamine 1.10 curve: 7.1.12 curve_name: bis(difluoroarsanyl)thioether ... trimethylamine curve_x: 1.10 shortname: 7.1.12_1.10_bisdifluoroarsanylthioether--trimethylamine geometry: NCIA_SH250x10:7.1.12_110 reference_value: -13.934 group: As tags: "As-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.12 bis(difluoroarsanyl)thioether ... trimethylamine 1.25 curve: 7.1.12 curve_name: bis(difluoroarsanyl)thioether ... trimethylamine curve_x: 1.25 shortname: 7.1.12_1.25_bisdifluoroarsanylthioether--trimethylamine geometry: NCIA_SH250x10:7.1.12_125 reference_value: -9.551 group: As tags: "As-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.12 bis(difluoroarsanyl)thioether ... trimethylamine 1.50 curve: 7.1.12 curve_name: bis(difluoroarsanyl)thioether ... trimethylamine curve_x: 1.50 shortname: 7.1.12_1.50_bisdifluoroarsanylthioether--trimethylamine geometry: NCIA_SH250x10:7.1.12_150 reference_value: -4.576 group: As tags: "As-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.12 bis(difluoroarsanyl)thioether ... trimethylamine 2.00 curve: 7.1.12 curve_name: bis(difluoroarsanyl)thioether ... trimethylamine curve_x: 2.00 shortname: 7.1.12_2.00_bisdifluoroarsanylthioether--trimethylamine geometry: NCIA_SH250x10:7.1.12_200 reference_value: -1.123 group: As tags: "As-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.13 fluorobromocyanoarsine ... trimethylamine 0.80 curve: 7.1.13 curve_name: fluorobromocyanoarsine ... trimethylamine curve_x: 0.80 shortname: 7.1.13_0.80_fluorobromocyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.13_080 reference_value: -7.025 group: As tags: "As-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.13 fluorobromocyanoarsine ... trimethylamine 0.85 curve: 7.1.13 curve_name: fluorobromocyanoarsine ... trimethylamine curve_x: 0.85 shortname: 7.1.13_0.85_fluorobromocyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.13_085 reference_value: -14.959 group: As tags: "As-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.13 fluorobromocyanoarsine ... trimethylamine 0.90 curve: 7.1.13 curve_name: fluorobromocyanoarsine ... trimethylamine curve_x: 0.90 shortname: 7.1.13_0.90_fluorobromocyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.13_090 reference_value: -18.776 group: As tags: "As-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.13 fluorobromocyanoarsine ... trimethylamine 0.95 curve: 7.1.13 curve_name: fluorobromocyanoarsine ... trimethylamine curve_x: 0.95 shortname: 7.1.13_0.95_fluorobromocyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.13_095 reference_value: -20.047 group: As tags: "As-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.13 fluorobromocyanoarsine ... trimethylamine 1.00 curve: 7.1.13 curve_name: fluorobromocyanoarsine ... trimethylamine curve_x: 1.00 shortname: 7.1.13_1.00_fluorobromocyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.13_100 reference_value: -19.785 group: As tags: "As-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.13 fluorobromocyanoarsine ... trimethylamine 1.05 curve: 7.1.13 curve_name: fluorobromocyanoarsine ... trimethylamine curve_x: 1.05 shortname: 7.1.13_1.05_fluorobromocyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.13_105 reference_value: -18.654 group: As tags: "As-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.13 fluorobromocyanoarsine ... trimethylamine 1.10 curve: 7.1.13 curve_name: fluorobromocyanoarsine ... trimethylamine curve_x: 1.10 shortname: 7.1.13_1.10_fluorobromocyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.13_110 reference_value: -17.083 group: As tags: "As-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.13 fluorobromocyanoarsine ... trimethylamine 1.25 curve: 7.1.13 curve_name: fluorobromocyanoarsine ... trimethylamine curve_x: 1.25 shortname: 7.1.13_1.25_fluorobromocyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.13_125 reference_value: -11.937 group: As tags: "As-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.13 fluorobromocyanoarsine ... trimethylamine 1.50 curve: 7.1.13 curve_name: fluorobromocyanoarsine ... trimethylamine curve_x: 1.50 shortname: 7.1.13_1.50_fluorobromocyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.13_150 reference_value: -5.899 group: As tags: "As-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.13 fluorobromocyanoarsine ... trimethylamine 2.00 curve: 7.1.13 curve_name: fluorobromocyanoarsine ... trimethylamine curve_x: 2.00 shortname: 7.1.13_2.00_fluorobromocyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.13_200 reference_value: -1.556 group: As tags: "As-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.14 fluoroarsine ... trimethylamine 0.80 curve: 7.1.14 curve_name: fluoroarsine ... trimethylamine curve_x: 0.80 shortname: 7.1.14_0.80_fluoroarsine--trimethylamine geometry: NCIA_SH250x10:7.1.14_080 reference_value: -2.557 group: As tags: "As-N,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.14 fluoroarsine ... trimethylamine 0.85 curve: 7.1.14 curve_name: fluoroarsine ... trimethylamine curve_x: 0.85 shortname: 7.1.14_0.85_fluoroarsine--trimethylamine geometry: NCIA_SH250x10:7.1.14_085 reference_value: -9.406 group: As tags: "As-N,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.14 fluoroarsine ... trimethylamine 0.90 curve: 7.1.14 curve_name: fluoroarsine ... trimethylamine curve_x: 0.90 shortname: 7.1.14_0.90_fluoroarsine--trimethylamine geometry: NCIA_SH250x10:7.1.14_090 reference_value: -12.737 group: As tags: "As-N,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.14 fluoroarsine ... trimethylamine 0.95 curve: 7.1.14 curve_name: fluoroarsine ... trimethylamine curve_x: 0.95 shortname: 7.1.14_0.95_fluoroarsine--trimethylamine geometry: NCIA_SH250x10:7.1.14_095 reference_value: -13.925 group: As tags: "As-N,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.14 fluoroarsine ... trimethylamine 1.00 curve: 7.1.14 curve_name: fluoroarsine ... trimethylamine curve_x: 1.00 shortname: 7.1.14_1.00_fluoroarsine--trimethylamine geometry: NCIA_SH250x10:7.1.14_100 reference_value: -13.851 group: As tags: "As-N,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.14 fluoroarsine ... trimethylamine 1.05 curve: 7.1.14 curve_name: fluoroarsine ... trimethylamine curve_x: 1.05 shortname: 7.1.14_1.05_fluoroarsine--trimethylamine geometry: NCIA_SH250x10:7.1.14_105 reference_value: -13.076 group: As tags: "As-N,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.14 fluoroarsine ... trimethylamine 1.10 curve: 7.1.14 curve_name: fluoroarsine ... trimethylamine curve_x: 1.10 shortname: 7.1.14_1.10_fluoroarsine--trimethylamine geometry: NCIA_SH250x10:7.1.14_110 reference_value: -11.952 group: As tags: "As-N,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.14 fluoroarsine ... trimethylamine 1.25 curve: 7.1.14 curve_name: fluoroarsine ... trimethylamine curve_x: 1.25 shortname: 7.1.14_1.25_fluoroarsine--trimethylamine geometry: NCIA_SH250x10:7.1.14_125 reference_value: -8.257 group: As tags: "As-N,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.14 fluoroarsine ... trimethylamine 1.50 curve: 7.1.14 curve_name: fluoroarsine ... trimethylamine curve_x: 1.50 shortname: 7.1.14_1.50_fluoroarsine--trimethylamine geometry: NCIA_SH250x10:7.1.14_150 reference_value: -4.014 group: As tags: "As-N,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.14 fluoroarsine ... trimethylamine 2.00 curve: 7.1.14 curve_name: fluoroarsine ... trimethylamine curve_x: 2.00 shortname: 7.1.14_2.00_fluoroarsine--trimethylamine geometry: NCIA_SH250x10:7.1.14_200 reference_value: -1.100 group: As tags: "As-N,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.15 tricyanoarsine ... trimethylamine 0.80 curve: 7.1.15 curve_name: tricyanoarsine ... trimethylamine curve_x: 0.80 shortname: 7.1.15_0.80_tricyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.15_080 reference_value: -5.299 group: As tags: "As-N,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.15 tricyanoarsine ... trimethylamine 0.85 curve: 7.1.15 curve_name: tricyanoarsine ... trimethylamine curve_x: 0.85 shortname: 7.1.15_0.85_tricyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.15_085 reference_value: -13.435 group: As tags: "As-N,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.15 tricyanoarsine ... trimethylamine 0.90 curve: 7.1.15 curve_name: tricyanoarsine ... trimethylamine curve_x: 0.90 shortname: 7.1.15_0.90_tricyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.15_090 reference_value: -17.619 group: As tags: "As-N,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.15 tricyanoarsine ... trimethylamine 0.95 curve: 7.1.15 curve_name: tricyanoarsine ... trimethylamine curve_x: 0.95 shortname: 7.1.15_0.95_tricyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.15_095 reference_value: -19.268 group: As tags: "As-N,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.15 tricyanoarsine ... trimethylamine 1.00 curve: 7.1.15 curve_name: tricyanoarsine ... trimethylamine curve_x: 1.00 shortname: 7.1.15_1.00_tricyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.15_100 reference_value: -19.334 group: As tags: "As-N,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.15 tricyanoarsine ... trimethylamine 1.05 curve: 7.1.15 curve_name: tricyanoarsine ... trimethylamine curve_x: 1.05 shortname: 7.1.15_1.05_tricyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.15_105 reference_value: -18.464 group: As tags: "As-N,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.15 tricyanoarsine ... trimethylamine 1.10 curve: 7.1.15 curve_name: tricyanoarsine ... trimethylamine curve_x: 1.10 shortname: 7.1.15_1.10_tricyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.15_110 reference_value: -17.088 group: As tags: "As-N,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.15 tricyanoarsine ... trimethylamine 1.25 curve: 7.1.15 curve_name: tricyanoarsine ... trimethylamine curve_x: 1.25 shortname: 7.1.15_1.25_tricyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.15_125 reference_value: -12.230 group: As tags: "As-N,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.15 tricyanoarsine ... trimethylamine 1.50 curve: 7.1.15 curve_name: tricyanoarsine ... trimethylamine curve_x: 1.50 shortname: 7.1.15_1.50_tricyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.15_150 reference_value: -6.222 group: As tags: "As-N,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.1.15 tricyanoarsine ... trimethylamine 2.00 curve: 7.1.15 curve_name: tricyanoarsine ... trimethylamine curve_x: 2.00 shortname: 7.1.15_2.00_tricyanoarsine--trimethylamine geometry: NCIA_SH250x10:7.1.15_200 reference_value: -1.736 group: As tags: "As-N,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.01 perfluorodimethylcyanoarsine ... acetone 0.80 curve: 7.2.01 curve_name: perfluorodimethylcyanoarsine ... acetone curve_x: 0.80 shortname: 7.2.01_0.80_perfluorodimethylcyanoarsine--acetone geometry: NCIA_SH250x10:7.2.01_080 reference_value: 0.302 group: As tags: "As-O,scaling=0.80,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.01 perfluorodimethylcyanoarsine ... acetone 0.85 curve: 7.2.01 curve_name: perfluorodimethylcyanoarsine ... acetone curve_x: 0.85 shortname: 7.2.01_0.85_perfluorodimethylcyanoarsine--acetone geometry: NCIA_SH250x10:7.2.01_085 reference_value: -4.511 group: As tags: "As-O,scaling=0.85,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.01 perfluorodimethylcyanoarsine ... acetone 0.90 curve: 7.2.01 curve_name: perfluorodimethylcyanoarsine ... acetone curve_x: 0.90 shortname: 7.2.01_0.90_perfluorodimethylcyanoarsine--acetone geometry: NCIA_SH250x10:7.2.01_090 reference_value: -7.020 group: As tags: "As-O,scaling=0.90,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.01 perfluorodimethylcyanoarsine ... acetone 0.95 curve: 7.2.01 curve_name: perfluorodimethylcyanoarsine ... acetone curve_x: 0.95 shortname: 7.2.01_0.95_perfluorodimethylcyanoarsine--acetone geometry: NCIA_SH250x10:7.2.01_095 reference_value: -8.078 group: As tags: "As-O,scaling=0.95,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.01 perfluorodimethylcyanoarsine ... acetone 1.00 curve: 7.2.01 curve_name: perfluorodimethylcyanoarsine ... acetone curve_x: 1.00 shortname: 7.2.01_1.00_perfluorodimethylcyanoarsine--acetone geometry: NCIA_SH250x10:7.2.01_100 reference_value: -8.264 group: As tags: "As-O,scaling=1.00,equilibrium,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.01 perfluorodimethylcyanoarsine ... acetone 1.05 curve: 7.2.01 curve_name: perfluorodimethylcyanoarsine ... acetone curve_x: 1.05 shortname: 7.2.01_1.05_perfluorodimethylcyanoarsine--acetone geometry: NCIA_SH250x10:7.2.01_105 reference_value: -7.954 group: As tags: "As-O,scaling=1.05,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.01 perfluorodimethylcyanoarsine ... acetone 1.10 curve: 7.2.01 curve_name: perfluorodimethylcyanoarsine ... acetone curve_x: 1.10 shortname: 7.2.01_1.10_perfluorodimethylcyanoarsine--acetone geometry: NCIA_SH250x10:7.2.01_110 reference_value: -7.390 group: As tags: "As-O,scaling=1.10,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.01 perfluorodimethylcyanoarsine ... acetone 1.25 curve: 7.2.01 curve_name: perfluorodimethylcyanoarsine ... acetone curve_x: 1.25 shortname: 7.2.01_1.25_perfluorodimethylcyanoarsine--acetone geometry: NCIA_SH250x10:7.2.01_125 reference_value: -5.356 group: As tags: "As-O,scaling=1.25,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.01 perfluorodimethylcyanoarsine ... acetone 1.50 curve: 7.2.01 curve_name: perfluorodimethylcyanoarsine ... acetone curve_x: 1.50 shortname: 7.2.01_1.50_perfluorodimethylcyanoarsine--acetone geometry: NCIA_SH250x10:7.2.01_150 reference_value: -2.902 group: As tags: "As-O,scaling=1.50,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.01 perfluorodimethylcyanoarsine ... acetone 2.00 curve: 7.2.01 curve_name: perfluorodimethylcyanoarsine ... acetone curve_x: 2.00 shortname: 7.2.01_2.00_perfluorodimethylcyanoarsine--acetone geometry: NCIA_SH250x10:7.2.01_200 reference_value: -1.037 group: As tags: "As-O,scaling=2.00,cluster020,cluster050,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.02 bis(difluoroarsanyl)thioether ... acetone 0.80 curve: 7.2.02 curve_name: bis(difluoroarsanyl)thioether ... acetone curve_x: 0.80 shortname: 7.2.02_0.80_bisdifluoroarsanylthioether--acetone geometry: NCIA_SH250x10:7.2.02_080 reference_value: -1.673 group: As tags: "As-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.02 bis(difluoroarsanyl)thioether ... acetone 0.85 curve: 7.2.02 curve_name: bis(difluoroarsanyl)thioether ... acetone curve_x: 0.85 shortname: 7.2.02_0.85_bisdifluoroarsanylthioether--acetone geometry: NCIA_SH250x10:7.2.02_085 reference_value: -5.931 group: As tags: "As-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.02 bis(difluoroarsanyl)thioether ... acetone 0.90 curve: 7.2.02 curve_name: bis(difluoroarsanyl)thioether ... acetone curve_x: 0.90 shortname: 7.2.02_0.90_bisdifluoroarsanylthioether--acetone geometry: NCIA_SH250x10:7.2.02_090 reference_value: -8.142 group: As tags: "As-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.02 bis(difluoroarsanyl)thioether ... acetone 0.95 curve: 7.2.02 curve_name: bis(difluoroarsanyl)thioether ... acetone curve_x: 0.95 shortname: 7.2.02_0.95_bisdifluoroarsanylthioether--acetone geometry: NCIA_SH250x10:7.2.02_095 reference_value: -9.048 group: As tags: "As-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.02 bis(difluoroarsanyl)thioether ... acetone 1.00 curve: 7.2.02 curve_name: bis(difluoroarsanyl)thioether ... acetone curve_x: 1.00 shortname: 7.2.02_1.00_bisdifluoroarsanylthioether--acetone geometry: NCIA_SH250x10:7.2.02_100 reference_value: -9.147 group: As tags: "As-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.02 bis(difluoroarsanyl)thioether ... acetone 1.05 curve: 7.2.02 curve_name: bis(difluoroarsanyl)thioether ... acetone curve_x: 1.05 shortname: 7.2.02_1.05_bisdifluoroarsanylthioether--acetone geometry: NCIA_SH250x10:7.2.02_105 reference_value: -8.772 group: As tags: "As-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.02 bis(difluoroarsanyl)thioether ... acetone 1.10 curve: 7.2.02 curve_name: bis(difluoroarsanyl)thioether ... acetone curve_x: 1.10 shortname: 7.2.02_1.10_bisdifluoroarsanylthioether--acetone geometry: NCIA_SH250x10:7.2.02_110 reference_value: -8.143 group: As tags: "As-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.02 bis(difluoroarsanyl)thioether ... acetone 1.25 curve: 7.2.02 curve_name: bis(difluoroarsanyl)thioether ... acetone curve_x: 1.25 shortname: 7.2.02_1.25_bisdifluoroarsanylthioether--acetone geometry: NCIA_SH250x10:7.2.02_125 reference_value: -5.889 group: As tags: "As-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.02 bis(difluoroarsanyl)thioether ... acetone 1.50 curve: 7.2.02 curve_name: bis(difluoroarsanyl)thioether ... acetone curve_x: 1.50 shortname: 7.2.02_1.50_bisdifluoroarsanylthioether--acetone geometry: NCIA_SH250x10:7.2.02_150 reference_value: -3.120 group: As tags: "As-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.02 bis(difluoroarsanyl)thioether ... acetone 2.00 curve: 7.2.02 curve_name: bis(difluoroarsanyl)thioether ... acetone curve_x: 2.00 shortname: 7.2.02_2.00_bisdifluoroarsanylthioether--acetone geometry: NCIA_SH250x10:7.2.02_200 reference_value: -1.026 group: As tags: "As-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.03 fluorobromocyanoarsine ... acetone 0.80 curve: 7.2.03 curve_name: fluorobromocyanoarsine ... acetone curve_x: 0.80 shortname: 7.2.03_0.80_fluorobromocyanoarsine--acetone geometry: NCIA_SH250x10:7.2.03_080 reference_value: -2.539 group: As tags: "As-O,scaling=0.80,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.03 fluorobromocyanoarsine ... acetone 0.85 curve: 7.2.03 curve_name: fluorobromocyanoarsine ... acetone curve_x: 0.85 shortname: 7.2.03_0.85_fluorobromocyanoarsine--acetone geometry: NCIA_SH250x10:7.2.03_085 reference_value: -7.697 group: As tags: "As-O,scaling=0.85,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.03 fluorobromocyanoarsine ... acetone 0.90 curve: 7.2.03 curve_name: fluorobromocyanoarsine ... acetone curve_x: 0.90 shortname: 7.2.03_0.90_fluorobromocyanoarsine--acetone geometry: NCIA_SH250x10:7.2.03_090 reference_value: -10.422 group: As tags: "As-O,scaling=0.90,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.03 fluorobromocyanoarsine ... acetone 0.95 curve: 7.2.03 curve_name: fluorobromocyanoarsine ... acetone curve_x: 0.95 shortname: 7.2.03_0.95_fluorobromocyanoarsine--acetone geometry: NCIA_SH250x10:7.2.03_095 reference_value: -11.580 group: As tags: "As-O,scaling=0.95,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.03 fluorobromocyanoarsine ... acetone 1.00 curve: 7.2.03 curve_name: fluorobromocyanoarsine ... acetone curve_x: 1.00 shortname: 7.2.03_1.00_fluorobromocyanoarsine--acetone geometry: NCIA_SH250x10:7.2.03_100 reference_value: -11.756 group: As tags: "As-O,scaling=1.00,equilibrium,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.03 fluorobromocyanoarsine ... acetone 1.05 curve: 7.2.03 curve_name: fluorobromocyanoarsine ... acetone curve_x: 1.05 shortname: 7.2.03_1.05_fluorobromocyanoarsine--acetone geometry: NCIA_SH250x10:7.2.03_105 reference_value: -11.342 group: As tags: "As-O,scaling=1.05,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.03 fluorobromocyanoarsine ... acetone 1.10 curve: 7.2.03 curve_name: fluorobromocyanoarsine ... acetone curve_x: 1.10 shortname: 7.2.03_1.10_fluorobromocyanoarsine--acetone geometry: NCIA_SH250x10:7.2.03_110 reference_value: -10.603 group: As tags: "As-O,scaling=1.10,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.03 fluorobromocyanoarsine ... acetone 1.25 curve: 7.2.03 curve_name: fluorobromocyanoarsine ... acetone curve_x: 1.25 shortname: 7.2.03_1.25_fluorobromocyanoarsine--acetone geometry: NCIA_SH250x10:7.2.03_125 reference_value: -7.852 group: As tags: "As-O,scaling=1.25,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.03 fluorobromocyanoarsine ... acetone 1.50 curve: 7.2.03 curve_name: fluorobromocyanoarsine ... acetone curve_x: 1.50 shortname: 7.2.03_1.50_fluorobromocyanoarsine--acetone geometry: NCIA_SH250x10:7.2.03_150 reference_value: -4.319 group: As tags: "As-O,scaling=1.50,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.03 fluorobromocyanoarsine ... acetone 2.00 curve: 7.2.03 curve_name: fluorobromocyanoarsine ... acetone curve_x: 2.00 shortname: 7.2.03_2.00_fluorobromocyanoarsine--acetone geometry: NCIA_SH250x10:7.2.03_200 reference_value: -1.491 group: As tags: "As-O,scaling=2.00,cluster020,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.04 fluoroarsine ... acetone 0.80 curve: 7.2.04 curve_name: fluoroarsine ... acetone curve_x: 0.80 shortname: 7.2.04_0.80_fluoroarsine--acetone geometry: NCIA_SH250x10:7.2.04_080 reference_value: 0.622 group: As tags: "As-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.04 fluoroarsine ... acetone 0.85 curve: 7.2.04 curve_name: fluoroarsine ... acetone curve_x: 0.85 shortname: 7.2.04_0.85_fluoroarsine--acetone geometry: NCIA_SH250x10:7.2.04_085 reference_value: -3.856 group: As tags: "As-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.04 fluoroarsine ... acetone 0.90 curve: 7.2.04 curve_name: fluoroarsine ... acetone curve_x: 0.90 shortname: 7.2.04_0.90_fluoroarsine--acetone geometry: NCIA_SH250x10:7.2.04_090 reference_value: -6.188 group: As tags: "As-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.04 fluoroarsine ... acetone 0.95 curve: 7.2.04 curve_name: fluoroarsine ... acetone curve_x: 0.95 shortname: 7.2.04_0.95_fluoroarsine--acetone geometry: NCIA_SH250x10:7.2.04_095 reference_value: -7.184 group: As tags: "As-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.04 fluoroarsine ... acetone 1.00 curve: 7.2.04 curve_name: fluoroarsine ... acetone curve_x: 1.00 shortname: 7.2.04_1.00_fluoroarsine--acetone geometry: NCIA_SH250x10:7.2.04_100 reference_value: -7.374 group: As tags: "As-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.04 fluoroarsine ... acetone 1.05 curve: 7.2.04 curve_name: fluoroarsine ... acetone curve_x: 1.05 shortname: 7.2.04_1.05_fluoroarsine--acetone geometry: NCIA_SH250x10:7.2.04_105 reference_value: -7.101 group: As tags: "As-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.04 fluoroarsine ... acetone 1.10 curve: 7.2.04 curve_name: fluoroarsine ... acetone curve_x: 1.10 shortname: 7.2.04_1.10_fluoroarsine--acetone geometry: NCIA_SH250x10:7.2.04_110 reference_value: -6.587 group: As tags: "As-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.04 fluoroarsine ... acetone 1.25 curve: 7.2.04 curve_name: fluoroarsine ... acetone curve_x: 1.25 shortname: 7.2.04_1.25_fluoroarsine--acetone geometry: NCIA_SH250x10:7.2.04_125 reference_value: -4.713 group: As tags: "As-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.04 fluoroarsine ... acetone 1.50 curve: 7.2.04 curve_name: fluoroarsine ... acetone curve_x: 1.50 shortname: 7.2.04_1.50_fluoroarsine--acetone geometry: NCIA_SH250x10:7.2.04_150 reference_value: -2.459 group: As tags: "As-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.04 fluoroarsine ... acetone 2.00 curve: 7.2.04 curve_name: fluoroarsine ... acetone curve_x: 2.00 shortname: 7.2.04_2.00_fluoroarsine--acetone geometry: NCIA_SH250x10:7.2.04_200 reference_value: -0.817 group: As tags: "As-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.05 tricyanoarsine ... acetone 0.80 curve: 7.2.05 curve_name: tricyanoarsine ... acetone curve_x: 0.80 shortname: 7.2.05_0.80_tricyanoarsine--acetone geometry: NCIA_SH250x10:7.2.05_080 reference_value: -1.932 group: As tags: "As-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.05 tricyanoarsine ... acetone 0.85 curve: 7.2.05 curve_name: tricyanoarsine ... acetone curve_x: 0.85 shortname: 7.2.05_0.85_tricyanoarsine--acetone geometry: NCIA_SH250x10:7.2.05_085 reference_value: -8.127 group: As tags: "As-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.05 tricyanoarsine ... acetone 0.90 curve: 7.2.05 curve_name: tricyanoarsine ... acetone curve_x: 0.90 shortname: 7.2.05_0.90_tricyanoarsine--acetone geometry: NCIA_SH250x10:7.2.05_090 reference_value: -11.498 group: As tags: "As-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.05 tricyanoarsine ... acetone 0.95 curve: 7.2.05 curve_name: tricyanoarsine ... acetone curve_x: 0.95 shortname: 7.2.05_0.95_tricyanoarsine--acetone geometry: NCIA_SH250x10:7.2.05_095 reference_value: -13.018 group: As tags: "As-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.05 tricyanoarsine ... acetone 1.00 curve: 7.2.05 curve_name: tricyanoarsine ... acetone curve_x: 1.00 shortname: 7.2.05_1.00_tricyanoarsine--acetone geometry: NCIA_SH250x10:7.2.05_100 reference_value: -13.362 group: As tags: "As-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.05 tricyanoarsine ... acetone 1.05 curve: 7.2.05 curve_name: tricyanoarsine ... acetone curve_x: 1.05 shortname: 7.2.05_1.05_tricyanoarsine--acetone geometry: NCIA_SH250x10:7.2.05_105 reference_value: -12.991 group: As tags: "As-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.05 tricyanoarsine ... acetone 1.10 curve: 7.2.05 curve_name: tricyanoarsine ... acetone curve_x: 1.10 shortname: 7.2.05_1.10_tricyanoarsine--acetone geometry: NCIA_SH250x10:7.2.05_110 reference_value: -12.218 group: As tags: "As-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.05 tricyanoarsine ... acetone 1.25 curve: 7.2.05 curve_name: tricyanoarsine ... acetone curve_x: 1.25 shortname: 7.2.05_1.25_tricyanoarsine--acetone geometry: NCIA_SH250x10:7.2.05_125 reference_value: -9.189 group: As tags: "As-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.05 tricyanoarsine ... acetone 1.50 curve: 7.2.05 curve_name: tricyanoarsine ... acetone curve_x: 1.50 shortname: 7.2.05_1.50_tricyanoarsine--acetone geometry: NCIA_SH250x10:7.2.05_150 reference_value: -5.198 group: As tags: "As-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.05 tricyanoarsine ... acetone 2.00 curve: 7.2.05 curve_name: tricyanoarsine ... acetone curve_x: 2.00 shortname: 7.2.05_2.00_tricyanoarsine--acetone geometry: NCIA_SH250x10:7.2.05_200 reference_value: -1.904 group: As tags: "As-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.06 perfluorodimethylcyanoarsine ... furan 0.80 curve: 7.2.06 curve_name: perfluorodimethylcyanoarsine ... furan curve_x: 0.80 shortname: 7.2.06_0.80_perfluorodimethylcyanoarsine--furan geometry: NCIA_SH250x10:7.2.06_080 reference_value: 1.399 group: As tags: "As-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.06 perfluorodimethylcyanoarsine ... furan 0.85 curve: 7.2.06 curve_name: perfluorodimethylcyanoarsine ... furan curve_x: 0.85 shortname: 7.2.06_0.85_perfluorodimethylcyanoarsine--furan geometry: NCIA_SH250x10:7.2.06_085 reference_value: -2.275 group: As tags: "As-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.06 perfluorodimethylcyanoarsine ... furan 0.90 curve: 7.2.06 curve_name: perfluorodimethylcyanoarsine ... furan curve_x: 0.90 shortname: 7.2.06_0.90_perfluorodimethylcyanoarsine--furan geometry: NCIA_SH250x10:7.2.06_090 reference_value: -4.122 group: As tags: "As-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.06 perfluorodimethylcyanoarsine ... furan 0.95 curve: 7.2.06 curve_name: perfluorodimethylcyanoarsine ... furan curve_x: 0.95 shortname: 7.2.06_0.95_perfluorodimethylcyanoarsine--furan geometry: NCIA_SH250x10:7.2.06_095 reference_value: -4.853 group: As tags: "As-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.06 perfluorodimethylcyanoarsine ... furan 1.00 curve: 7.2.06 curve_name: perfluorodimethylcyanoarsine ... furan curve_x: 1.00 shortname: 7.2.06_1.00_perfluorodimethylcyanoarsine--furan geometry: NCIA_SH250x10:7.2.06_100 reference_value: -4.939 group: As tags: "As-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.06 perfluorodimethylcyanoarsine ... furan 1.05 curve: 7.2.06 curve_name: perfluorodimethylcyanoarsine ... furan curve_x: 1.05 shortname: 7.2.06_1.05_perfluorodimethylcyanoarsine--furan geometry: NCIA_SH250x10:7.2.06_105 reference_value: -4.677 group: As tags: "As-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.06 perfluorodimethylcyanoarsine ... furan 1.10 curve: 7.2.06 curve_name: perfluorodimethylcyanoarsine ... furan curve_x: 1.10 shortname: 7.2.06_1.10_perfluorodimethylcyanoarsine--furan geometry: NCIA_SH250x10:7.2.06_110 reference_value: -4.250 group: As tags: "As-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.06 perfluorodimethylcyanoarsine ... furan 1.25 curve: 7.2.06 curve_name: perfluorodimethylcyanoarsine ... furan curve_x: 1.25 shortname: 7.2.06_1.25_perfluorodimethylcyanoarsine--furan geometry: NCIA_SH250x10:7.2.06_125 reference_value: -2.832 group: As tags: "As-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.06 perfluorodimethylcyanoarsine ... furan 1.50 curve: 7.2.06 curve_name: perfluorodimethylcyanoarsine ... furan curve_x: 1.50 shortname: 7.2.06_1.50_perfluorodimethylcyanoarsine--furan geometry: NCIA_SH250x10:7.2.06_150 reference_value: -1.303 group: As tags: "As-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.06 perfluorodimethylcyanoarsine ... furan 2.00 curve: 7.2.06 curve_name: perfluorodimethylcyanoarsine ... furan curve_x: 2.00 shortname: 7.2.06_2.00_perfluorodimethylcyanoarsine--furan geometry: NCIA_SH250x10:7.2.06_200 reference_value: -0.340 group: As tags: "As-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.07 bis(difluoroarsanyl)thioether ... furan 0.80 curve: 7.2.07 curve_name: bis(difluoroarsanyl)thioether ... furan curve_x: 0.80 shortname: 7.2.07_0.80_bisdifluoroarsanylthioether--furan geometry: NCIA_SH250x10:7.2.07_080 reference_value: 1.555 group: As tags: "As-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.07 bis(difluoroarsanyl)thioether ... furan 0.85 curve: 7.2.07 curve_name: bis(difluoroarsanyl)thioether ... furan curve_x: 0.85 shortname: 7.2.07_0.85_bisdifluoroarsanylthioether--furan geometry: NCIA_SH250x10:7.2.07_085 reference_value: -2.099 group: As tags: "As-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.07 bis(difluoroarsanyl)thioether ... furan 0.90 curve: 7.2.07 curve_name: bis(difluoroarsanyl)thioether ... furan curve_x: 0.90 shortname: 7.2.07_0.90_bisdifluoroarsanylthioether--furan geometry: NCIA_SH250x10:7.2.07_090 reference_value: -3.891 group: As tags: "As-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.07 bis(difluoroarsanyl)thioether ... furan 0.95 curve: 7.2.07 curve_name: bis(difluoroarsanyl)thioether ... furan curve_x: 0.95 shortname: 7.2.07_0.95_bisdifluoroarsanylthioether--furan geometry: NCIA_SH250x10:7.2.07_095 reference_value: -4.571 group: As tags: "As-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.07 bis(difluoroarsanyl)thioether ... furan 1.00 curve: 7.2.07 curve_name: bis(difluoroarsanyl)thioether ... furan curve_x: 1.00 shortname: 7.2.07_1.00_bisdifluoroarsanylthioether--furan geometry: NCIA_SH250x10:7.2.07_100 reference_value: -4.619 group: As tags: "As-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.07 bis(difluoroarsanyl)thioether ... furan 1.05 curve: 7.2.07 curve_name: bis(difluoroarsanyl)thioether ... furan curve_x: 1.05 shortname: 7.2.07_1.05_bisdifluoroarsanylthioether--furan geometry: NCIA_SH250x10:7.2.07_105 reference_value: -4.336 group: As tags: "As-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.07 bis(difluoroarsanyl)thioether ... furan 1.10 curve: 7.2.07 curve_name: bis(difluoroarsanyl)thioether ... furan curve_x: 1.10 shortname: 7.2.07_1.10_bisdifluoroarsanylthioether--furan geometry: NCIA_SH250x10:7.2.07_110 reference_value: -3.903 group: As tags: "As-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.07 bis(difluoroarsanyl)thioether ... furan 1.25 curve: 7.2.07 curve_name: bis(difluoroarsanyl)thioether ... furan curve_x: 1.25 shortname: 7.2.07_1.25_bisdifluoroarsanylthioether--furan geometry: NCIA_SH250x10:7.2.07_125 reference_value: -2.529 group: As tags: "As-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.07 bis(difluoroarsanyl)thioether ... furan 1.50 curve: 7.2.07 curve_name: bis(difluoroarsanyl)thioether ... furan curve_x: 1.50 shortname: 7.2.07_1.50_bisdifluoroarsanylthioether--furan geometry: NCIA_SH250x10:7.2.07_150 reference_value: -1.122 group: As tags: "As-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.07 bis(difluoroarsanyl)thioether ... furan 2.00 curve: 7.2.07 curve_name: bis(difluoroarsanyl)thioether ... furan curve_x: 2.00 shortname: 7.2.07_2.00_bisdifluoroarsanylthioether--furan geometry: NCIA_SH250x10:7.2.07_200 reference_value: -0.270 group: As tags: "As-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.08 fluorobromocyanoarsine ... furan 0.80 curve: 7.2.08 curve_name: fluorobromocyanoarsine ... furan curve_x: 0.80 shortname: 7.2.08_0.80_fluorobromocyanoarsine--furan geometry: NCIA_SH250x10:7.2.08_080 reference_value: 1.040 group: As tags: "As-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.08 fluorobromocyanoarsine ... furan 0.85 curve: 7.2.08 curve_name: fluorobromocyanoarsine ... furan curve_x: 0.85 shortname: 7.2.08_0.85_fluorobromocyanoarsine--furan geometry: NCIA_SH250x10:7.2.08_085 reference_value: -3.117 group: As tags: "As-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.08 fluorobromocyanoarsine ... furan 0.90 curve: 7.2.08 curve_name: fluorobromocyanoarsine ... furan curve_x: 0.90 shortname: 7.2.08_0.90_fluorobromocyanoarsine--furan geometry: NCIA_SH250x10:7.2.08_090 reference_value: -5.229 group: As tags: "As-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.08 fluorobromocyanoarsine ... furan 0.95 curve: 7.2.08 curve_name: fluorobromocyanoarsine ... furan curve_x: 0.95 shortname: 7.2.08_0.95_fluorobromocyanoarsine--furan geometry: NCIA_SH250x10:7.2.08_095 reference_value: -6.075 group: As tags: "As-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.08 fluorobromocyanoarsine ... furan 1.00 curve: 7.2.08 curve_name: fluorobromocyanoarsine ... furan curve_x: 1.00 shortname: 7.2.08_1.00_fluorobromocyanoarsine--furan geometry: NCIA_SH250x10:7.2.08_100 reference_value: -6.173 group: As tags: "As-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.08 fluorobromocyanoarsine ... furan 1.05 curve: 7.2.08 curve_name: fluorobromocyanoarsine ... furan curve_x: 1.05 shortname: 7.2.08_1.05_fluorobromocyanoarsine--furan geometry: NCIA_SH250x10:7.2.08_105 reference_value: -5.858 group: As tags: "As-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.08 fluorobromocyanoarsine ... furan 1.10 curve: 7.2.08 curve_name: fluorobromocyanoarsine ... furan curve_x: 1.10 shortname: 7.2.08_1.10_fluorobromocyanoarsine--furan geometry: NCIA_SH250x10:7.2.08_110 reference_value: -5.341 group: As tags: "As-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.08 fluorobromocyanoarsine ... furan 1.25 curve: 7.2.08 curve_name: fluorobromocyanoarsine ... furan curve_x: 1.25 shortname: 7.2.08_1.25_fluorobromocyanoarsine--furan geometry: NCIA_SH250x10:7.2.08_125 reference_value: -3.602 group: As tags: "As-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.08 fluorobromocyanoarsine ... furan 1.50 curve: 7.2.08 curve_name: fluorobromocyanoarsine ... furan curve_x: 1.50 shortname: 7.2.08_1.50_fluorobromocyanoarsine--furan geometry: NCIA_SH250x10:7.2.08_150 reference_value: -1.684 group: As tags: "As-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.08 fluorobromocyanoarsine ... furan 2.00 curve: 7.2.08 curve_name: fluorobromocyanoarsine ... furan curve_x: 2.00 shortname: 7.2.08_2.00_fluorobromocyanoarsine--furan geometry: NCIA_SH250x10:7.2.08_200 reference_value: -0.430 group: As tags: "As-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.09 fluoroarsine ... furan 0.80 curve: 7.2.09 curve_name: fluoroarsine ... furan curve_x: 0.80 shortname: 7.2.09_0.80_fluoroarsine--furan geometry: NCIA_SH250x10:7.2.09_080 reference_value: 1.855 group: As tags: "As-O,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.09 fluoroarsine ... furan 0.85 curve: 7.2.09 curve_name: fluoroarsine ... furan curve_x: 0.85 shortname: 7.2.09_0.85_fluoroarsine--furan geometry: NCIA_SH250x10:7.2.09_085 reference_value: -1.988 group: As tags: "As-O,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.09 fluoroarsine ... furan 0.90 curve: 7.2.09 curve_name: fluoroarsine ... furan curve_x: 0.90 shortname: 7.2.09_0.90_fluoroarsine--furan geometry: NCIA_SH250x10:7.2.09_090 reference_value: -3.927 group: As tags: "As-O,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.09 fluoroarsine ... furan 0.95 curve: 7.2.09 curve_name: fluoroarsine ... furan curve_x: 0.95 shortname: 7.2.09_0.95_fluoroarsine--furan geometry: NCIA_SH250x10:7.2.09_095 reference_value: -4.713 group: As tags: "As-O,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.09 fluoroarsine ... furan 1.00 curve: 7.2.09 curve_name: fluoroarsine ... furan curve_x: 1.00 shortname: 7.2.09_1.00_fluoroarsine--furan geometry: NCIA_SH250x10:7.2.09_100 reference_value: -4.830 group: As tags: "As-O,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.09 fluoroarsine ... furan 1.05 curve: 7.2.09 curve_name: fluoroarsine ... furan curve_x: 1.05 shortname: 7.2.09_1.05_fluoroarsine--furan geometry: NCIA_SH250x10:7.2.09_105 reference_value: -4.586 group: As tags: "As-O,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.09 fluoroarsine ... furan 1.10 curve: 7.2.09 curve_name: fluoroarsine ... furan curve_x: 1.10 shortname: 7.2.09_1.10_fluoroarsine--furan geometry: NCIA_SH250x10:7.2.09_110 reference_value: -4.169 group: As tags: "As-O,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.09 fluoroarsine ... furan 1.25 curve: 7.2.09 curve_name: fluoroarsine ... furan curve_x: 1.25 shortname: 7.2.09_1.25_fluoroarsine--furan geometry: NCIA_SH250x10:7.2.09_125 reference_value: -2.778 group: As tags: "As-O,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.09 fluoroarsine ... furan 1.50 curve: 7.2.09 curve_name: fluoroarsine ... furan curve_x: 1.50 shortname: 7.2.09_1.50_fluoroarsine--furan geometry: NCIA_SH250x10:7.2.09_150 reference_value: -1.303 group: As tags: "As-O,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.09 fluoroarsine ... furan 2.00 curve: 7.2.09 curve_name: fluoroarsine ... furan curve_x: 2.00 shortname: 7.2.09_2.00_fluoroarsine--furan geometry: NCIA_SH250x10:7.2.09_200 reference_value: -0.377 group: As tags: "As-O,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.10 tricyanoarsine ... furan 0.80 curve: 7.2.10 curve_name: tricyanoarsine ... furan curve_x: 0.80 shortname: 7.2.10_0.80_tricyanoarsine--furan geometry: NCIA_SH250x10:7.2.10_080 reference_value: 1.240 group: As tags: "As-O,scaling=0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.10 tricyanoarsine ... furan 0.85 curve: 7.2.10 curve_name: tricyanoarsine ... furan curve_x: 0.85 shortname: 7.2.10_0.85_tricyanoarsine--furan geometry: NCIA_SH250x10:7.2.10_085 reference_value: -3.756 group: As tags: "As-O,scaling=0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.10 tricyanoarsine ... furan 0.90 curve: 7.2.10 curve_name: tricyanoarsine ... furan curve_x: 0.90 shortname: 7.2.10_0.90_tricyanoarsine--furan geometry: NCIA_SH250x10:7.2.10_090 reference_value: -6.319 group: As tags: "As-O,scaling=0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.10 tricyanoarsine ... furan 0.95 curve: 7.2.10 curve_name: tricyanoarsine ... furan curve_x: 0.95 shortname: 7.2.10_0.95_tricyanoarsine--furan geometry: NCIA_SH250x10:7.2.10_095 reference_value: -7.367 group: As tags: "As-O,scaling=0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.10 tricyanoarsine ... furan 1.00 curve: 7.2.10 curve_name: tricyanoarsine ... furan curve_x: 1.00 shortname: 7.2.10_1.00_tricyanoarsine--furan geometry: NCIA_SH250x10:7.2.10_100 reference_value: -7.511 group: As tags: "As-O,scaling=1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.10 tricyanoarsine ... furan 1.05 curve: 7.2.10 curve_name: tricyanoarsine ... furan curve_x: 1.05 shortname: 7.2.10_1.05_tricyanoarsine--furan geometry: NCIA_SH250x10:7.2.10_105 reference_value: -7.151 group: As tags: "As-O,scaling=1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.10 tricyanoarsine ... furan 1.10 curve: 7.2.10 curve_name: tricyanoarsine ... furan curve_x: 1.10 shortname: 7.2.10_1.10_tricyanoarsine--furan geometry: NCIA_SH250x10:7.2.10_110 reference_value: -6.541 group: As tags: "As-O,scaling=1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.10 tricyanoarsine ... furan 1.25 curve: 7.2.10 curve_name: tricyanoarsine ... furan curve_x: 1.25 shortname: 7.2.10_1.25_tricyanoarsine--furan geometry: NCIA_SH250x10:7.2.10_125 reference_value: -4.452 group: As tags: "As-O,scaling=1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.10 tricyanoarsine ... furan 1.50 curve: 7.2.10 curve_name: tricyanoarsine ... furan curve_x: 1.50 shortname: 7.2.10_1.50_tricyanoarsine--furan geometry: NCIA_SH250x10:7.2.10_150 reference_value: -2.114 group: As tags: "As-O,scaling=1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.10 tricyanoarsine ... furan 2.00 curve: 7.2.10 curve_name: tricyanoarsine ... furan curve_x: 2.00 shortname: 7.2.10_2.00_tricyanoarsine--furan geometry: NCIA_SH250x10:7.2.10_200 reference_value: -0.567 group: As tags: "As-O,scaling=2.00" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.11 perfluorodimethylcyanoarsine ... nitromethane 0.80 curve: 7.2.11 curve_name: perfluorodimethylcyanoarsine ... nitromethane curve_x: 0.80 shortname: 7.2.11_0.80_perfluorodimethylcyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.11_080 reference_value: 1.221 group: As tags: "As-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.11 perfluorodimethylcyanoarsine ... nitromethane 0.85 curve: 7.2.11 curve_name: perfluorodimethylcyanoarsine ... nitromethane curve_x: 0.85 shortname: 7.2.11_0.85_perfluorodimethylcyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.11_085 reference_value: -2.911 group: As tags: "As-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.11 perfluorodimethylcyanoarsine ... nitromethane 0.90 curve: 7.2.11 curve_name: perfluorodimethylcyanoarsine ... nitromethane curve_x: 0.90 shortname: 7.2.11_0.90_perfluorodimethylcyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.11_090 reference_value: -4.949 group: As tags: "As-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.11 perfluorodimethylcyanoarsine ... nitromethane 0.95 curve: 7.2.11 curve_name: perfluorodimethylcyanoarsine ... nitromethane curve_x: 0.95 shortname: 7.2.11_0.95_perfluorodimethylcyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.11_095 reference_value: -5.736 group: As tags: "As-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.11 perfluorodimethylcyanoarsine ... nitromethane 1.00 curve: 7.2.11 curve_name: perfluorodimethylcyanoarsine ... nitromethane curve_x: 1.00 shortname: 7.2.11_1.00_perfluorodimethylcyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.11_100 reference_value: -5.811 group: As tags: "As-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.11 perfluorodimethylcyanoarsine ... nitromethane 1.05 curve: 7.2.11 curve_name: perfluorodimethylcyanoarsine ... nitromethane curve_x: 1.05 shortname: 7.2.11_1.05_perfluorodimethylcyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.11_105 reference_value: -5.509 group: As tags: "As-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.11 perfluorodimethylcyanoarsine ... nitromethane 1.10 curve: 7.2.11 curve_name: perfluorodimethylcyanoarsine ... nitromethane curve_x: 1.10 shortname: 7.2.11_1.10_perfluorodimethylcyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.11_110 reference_value: -5.032 group: As tags: "As-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.11 perfluorodimethylcyanoarsine ... nitromethane 1.25 curve: 7.2.11 curve_name: perfluorodimethylcyanoarsine ... nitromethane curve_x: 1.25 shortname: 7.2.11_1.25_perfluorodimethylcyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.11_125 reference_value: -3.473 group: As tags: "As-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.11 perfluorodimethylcyanoarsine ... nitromethane 1.50 curve: 7.2.11 curve_name: perfluorodimethylcyanoarsine ... nitromethane curve_x: 1.50 shortname: 7.2.11_1.50_perfluorodimethylcyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.11_150 reference_value: -1.775 group: As tags: "As-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.11 perfluorodimethylcyanoarsine ... nitromethane 2.00 curve: 7.2.11 curve_name: perfluorodimethylcyanoarsine ... nitromethane curve_x: 2.00 shortname: 7.2.11_2.00_perfluorodimethylcyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.11_200 reference_value: -0.603 group: As tags: "As-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.12 bis(difluoroarsanyl)thioether ... nitromethane 0.80 curve: 7.2.12 curve_name: bis(difluoroarsanyl)thioether ... nitromethane curve_x: 0.80 shortname: 7.2.12_0.80_bisdifluoroarsanylthioether--nitromethane geometry: NCIA_SH250x10:7.2.12_080 reference_value: -0.358 group: As tags: "As-O,scaling=0.80,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.12 bis(difluoroarsanyl)thioether ... nitromethane 0.85 curve: 7.2.12 curve_name: bis(difluoroarsanyl)thioether ... nitromethane curve_x: 0.85 shortname: 7.2.12_0.85_bisdifluoroarsanylthioether--nitromethane geometry: NCIA_SH250x10:7.2.12_085 reference_value: -4.546 group: As tags: "As-O,scaling=0.85,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.12 bis(difluoroarsanyl)thioether ... nitromethane 0.90 curve: 7.2.12 curve_name: bis(difluoroarsanyl)thioether ... nitromethane curve_x: 0.90 shortname: 7.2.12_0.90_bisdifluoroarsanylthioether--nitromethane geometry: NCIA_SH250x10:7.2.12_090 reference_value: -6.718 group: As tags: "As-O,scaling=0.90,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.12 bis(difluoroarsanyl)thioether ... nitromethane 0.95 curve: 7.2.12 curve_name: bis(difluoroarsanyl)thioether ... nitromethane curve_x: 0.95 shortname: 7.2.12_0.95_bisdifluoroarsanylthioether--nitromethane geometry: NCIA_SH250x10:7.2.12_095 reference_value: -7.604 group: As tags: "As-O,scaling=0.95,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.12 bis(difluoroarsanyl)thioether ... nitromethane 1.00 curve: 7.2.12 curve_name: bis(difluoroarsanyl)thioether ... nitromethane curve_x: 1.00 shortname: 7.2.12_1.00_bisdifluoroarsanylthioether--nitromethane geometry: NCIA_SH250x10:7.2.12_100 reference_value: -7.705 group: As tags: "As-O,scaling=1.00,equilibrium,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.12 bis(difluoroarsanyl)thioether ... nitromethane 1.05 curve: 7.2.12 curve_name: bis(difluoroarsanyl)thioether ... nitromethane curve_x: 1.05 shortname: 7.2.12_1.05_bisdifluoroarsanylthioether--nitromethane geometry: NCIA_SH250x10:7.2.12_105 reference_value: -7.360 group: As tags: "As-O,scaling=1.05,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.12 bis(difluoroarsanyl)thioether ... nitromethane 1.10 curve: 7.2.12 curve_name: bis(difluoroarsanyl)thioether ... nitromethane curve_x: 1.10 shortname: 7.2.12_1.10_bisdifluoroarsanylthioether--nitromethane geometry: NCIA_SH250x10:7.2.12_110 reference_value: -6.788 group: As tags: "As-O,scaling=1.10,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.12 bis(difluoroarsanyl)thioether ... nitromethane 1.25 curve: 7.2.12 curve_name: bis(difluoroarsanyl)thioether ... nitromethane curve_x: 1.25 shortname: 7.2.12_1.25_bisdifluoroarsanylthioether--nitromethane geometry: NCIA_SH250x10:7.2.12_125 reference_value: -4.818 group: As tags: "As-O,scaling=1.25,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.12 bis(difluoroarsanyl)thioether ... nitromethane 1.50 curve: 7.2.12 curve_name: bis(difluoroarsanyl)thioether ... nitromethane curve_x: 1.50 shortname: 7.2.12_1.50_bisdifluoroarsanylthioether--nitromethane geometry: NCIA_SH250x10:7.2.12_150 reference_value: -2.548 group: As tags: "As-O,scaling=1.50,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.12 bis(difluoroarsanyl)thioether ... nitromethane 2.00 curve: 7.2.12 curve_name: bis(difluoroarsanyl)thioether ... nitromethane curve_x: 2.00 shortname: 7.2.12_2.00_bisdifluoroarsanylthioether--nitromethane geometry: NCIA_SH250x10:7.2.12_200 reference_value: -0.906 group: As tags: "As-O,scaling=2.00,cluster050" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.13 fluorobromocyanoarsine ... nitromethane 0.80 curve: 7.2.13 curve_name: fluorobromocyanoarsine ... nitromethane curve_x: 0.80 shortname: 7.2.13_0.80_fluorobromocyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.13_080 reference_value: 0.599 group: As tags: "As-O,scaling=0.80,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.13 fluorobromocyanoarsine ... nitromethane 0.85 curve: 7.2.13 curve_name: fluorobromocyanoarsine ... nitromethane curve_x: 0.85 shortname: 7.2.13_0.85_fluorobromocyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.13_085 reference_value: -4.419 group: As tags: "As-O,scaling=0.85,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.13 fluorobromocyanoarsine ... nitromethane 0.90 curve: 7.2.13 curve_name: fluorobromocyanoarsine ... nitromethane curve_x: 0.90 shortname: 7.2.13_0.90_fluorobromocyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.13_090 reference_value: -6.966 group: As tags: "As-O,scaling=0.90,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.13 fluorobromocyanoarsine ... nitromethane 0.95 curve: 7.2.13 curve_name: fluorobromocyanoarsine ... nitromethane curve_x: 0.95 shortname: 7.2.13_0.95_fluorobromocyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.13_095 reference_value: -7.995 group: As tags: "As-O,scaling=0.95,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.13 fluorobromocyanoarsine ... nitromethane 1.00 curve: 7.2.13 curve_name: fluorobromocyanoarsine ... nitromethane curve_x: 1.00 shortname: 7.2.13_1.00_fluorobromocyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.13_100 reference_value: -8.129 group: As tags: "As-O,scaling=1.00,equilibrium,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.13 fluorobromocyanoarsine ... nitromethane 1.05 curve: 7.2.13 curve_name: fluorobromocyanoarsine ... nitromethane curve_x: 1.05 shortname: 7.2.13_1.05_fluorobromocyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.13_105 reference_value: -7.770 group: As tags: "As-O,scaling=1.05,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.13 fluorobromocyanoarsine ... nitromethane 1.10 curve: 7.2.13 curve_name: fluorobromocyanoarsine ... nitromethane curve_x: 1.10 shortname: 7.2.13_1.10_fluorobromocyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.13_110 reference_value: -7.163 group: As tags: "As-O,scaling=1.10,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.13 fluorobromocyanoarsine ... nitromethane 1.25 curve: 7.2.13 curve_name: fluorobromocyanoarsine ... nitromethane curve_x: 1.25 shortname: 7.2.13_1.25_fluorobromocyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.13_125 reference_value: -5.084 group: As tags: "As-O,scaling=1.25,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.13 fluorobromocyanoarsine ... nitromethane 1.50 curve: 7.2.13 curve_name: fluorobromocyanoarsine ... nitromethane curve_x: 1.50 shortname: 7.2.13_1.50_fluorobromocyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.13_150 reference_value: -2.695 group: As tags: "As-O,scaling=1.50,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.13 fluorobromocyanoarsine ... nitromethane 2.00 curve: 7.2.13 curve_name: fluorobromocyanoarsine ... nitromethane curve_x: 2.00 shortname: 7.2.13_2.00_fluorobromocyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.13_200 reference_value: -0.939 group: As tags: "As-O,scaling=2.00,cluster100" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.14 fluoroarsine ... nitromethane 0.80 curve: 7.2.14 curve_name: fluoroarsine ... nitromethane curve_x: 0.80 shortname: 7.2.14_0.80_fluoroarsine--nitromethane geometry: NCIA_SH250x10:7.2.14_080 reference_value: 0.296 group: As tags: "As-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.14 fluoroarsine ... nitromethane 0.85 curve: 7.2.14 curve_name: fluoroarsine ... nitromethane curve_x: 0.85 shortname: 7.2.14_0.85_fluoroarsine--nitromethane geometry: NCIA_SH250x10:7.2.14_085 reference_value: -2.956 group: As tags: "As-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.14 fluoroarsine ... nitromethane 0.90 curve: 7.2.14 curve_name: fluoroarsine ... nitromethane curve_x: 0.90 shortname: 7.2.14_0.90_fluoroarsine--nitromethane geometry: NCIA_SH250x10:7.2.14_090 reference_value: -4.577 group: As tags: "As-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.14 fluoroarsine ... nitromethane 0.95 curve: 7.2.14 curve_name: fluoroarsine ... nitromethane curve_x: 0.95 shortname: 7.2.14_0.95_fluoroarsine--nitromethane geometry: NCIA_SH250x10:7.2.14_095 reference_value: -5.204 group: As tags: "As-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.14 fluoroarsine ... nitromethane 1.00 curve: 7.2.14 curve_name: fluoroarsine ... nitromethane curve_x: 1.00 shortname: 7.2.14_1.00_fluoroarsine--nitromethane geometry: NCIA_SH250x10:7.2.14_100 reference_value: -5.255 group: As tags: "As-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.14 fluoroarsine ... nitromethane 1.05 curve: 7.2.14 curve_name: fluoroarsine ... nitromethane curve_x: 1.05 shortname: 7.2.14_1.05_fluoroarsine--nitromethane geometry: NCIA_SH250x10:7.2.14_105 reference_value: -4.993 group: As tags: "As-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.14 fluoroarsine ... nitromethane 1.10 curve: 7.2.14 curve_name: fluoroarsine ... nitromethane curve_x: 1.10 shortname: 7.2.14_1.10_fluoroarsine--nitromethane geometry: NCIA_SH250x10:7.2.14_110 reference_value: -4.581 group: As tags: "As-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.14 fluoroarsine ... nitromethane 1.25 curve: 7.2.14 curve_name: fluoroarsine ... nitromethane curve_x: 1.25 shortname: 7.2.14_1.25_fluoroarsine--nitromethane geometry: NCIA_SH250x10:7.2.14_125 reference_value: -3.232 group: As tags: "As-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.14 fluoroarsine ... nitromethane 1.50 curve: 7.2.14 curve_name: fluoroarsine ... nitromethane curve_x: 1.50 shortname: 7.2.14_1.50_fluoroarsine--nitromethane geometry: NCIA_SH250x10:7.2.14_150 reference_value: -1.751 group: As tags: "As-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.14 fluoroarsine ... nitromethane 2.00 curve: 7.2.14 curve_name: fluoroarsine ... nitromethane curve_x: 2.00 shortname: 7.2.14_2.00_fluoroarsine--nitromethane geometry: NCIA_SH250x10:7.2.14_200 reference_value: -0.693 group: As tags: "As-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.15 tricyanoarsine ... nitromethane 0.80 curve: 7.2.15 curve_name: tricyanoarsine ... nitromethane curve_x: 0.80 shortname: 7.2.15_0.80_tricyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.15_080 reference_value: 0.297 group: As tags: "As-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.15 tricyanoarsine ... nitromethane 0.85 curve: 7.2.15 curve_name: tricyanoarsine ... nitromethane curve_x: 0.85 shortname: 7.2.15_0.85_tricyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.15_085 reference_value: -5.174 group: As tags: "As-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.15 tricyanoarsine ... nitromethane 0.90 curve: 7.2.15 curve_name: tricyanoarsine ... nitromethane curve_x: 0.90 shortname: 7.2.15_0.90_tricyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.15_090 reference_value: -7.961 group: As tags: "As-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.15 tricyanoarsine ... nitromethane 0.95 curve: 7.2.15 curve_name: tricyanoarsine ... nitromethane curve_x: 0.95 shortname: 7.2.15_0.95_tricyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.15_095 reference_value: -9.084 group: As tags: "As-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.15 tricyanoarsine ... nitromethane 1.00 curve: 7.2.15 curve_name: tricyanoarsine ... nitromethane curve_x: 1.00 shortname: 7.2.15_1.00_tricyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.15_100 reference_value: -9.220 group: As tags: "As-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.15 tricyanoarsine ... nitromethane 1.05 curve: 7.2.15 curve_name: tricyanoarsine ... nitromethane curve_x: 1.05 shortname: 7.2.15_1.05_tricyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.15_105 reference_value: -8.805 group: As tags: "As-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.15 tricyanoarsine ... nitromethane 1.10 curve: 7.2.15 curve_name: tricyanoarsine ... nitromethane curve_x: 1.10 shortname: 7.2.15_1.10_tricyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.15_110 reference_value: -8.116 group: As tags: "As-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.15 tricyanoarsine ... nitromethane 1.25 curve: 7.2.15 curve_name: tricyanoarsine ... nitromethane curve_x: 1.25 shortname: 7.2.15_1.25_tricyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.15_125 reference_value: -5.757 group: As tags: "As-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.15 tricyanoarsine ... nitromethane 1.50 curve: 7.2.15 curve_name: tricyanoarsine ... nitromethane curve_x: 1.50 shortname: 7.2.15_1.50_tricyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.15_150 reference_value: -3.041 group: As tags: "As-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.15 tricyanoarsine ... nitromethane 2.00 curve: 7.2.15 curve_name: tricyanoarsine ... nitromethane curve_x: 2.00 shortname: 7.2.15_2.00_tricyanoarsine--nitromethane geometry: NCIA_SH250x10:7.2.15_200 reference_value: -1.048 group: As tags: "As-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.16 perfluorodimethylcyanoarsine ... pyridine-N-oxide 0.80 curve: 7.2.16 curve_name: perfluorodimethylcyanoarsine ... pyridine-N-oxide curve_x: 0.80 shortname: 7.2.16_0.80_perfluorodimethylcyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.16_080 reference_value: -3.076 group: As tags: "As-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.16 perfluorodimethylcyanoarsine ... pyridine-N-oxide 0.85 curve: 7.2.16 curve_name: perfluorodimethylcyanoarsine ... pyridine-N-oxide curve_x: 0.85 shortname: 7.2.16_0.85_perfluorodimethylcyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.16_085 reference_value: -9.627 group: As tags: "As-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.16 perfluorodimethylcyanoarsine ... pyridine-N-oxide 0.90 curve: 7.2.16 curve_name: perfluorodimethylcyanoarsine ... pyridine-N-oxide curve_x: 0.90 shortname: 7.2.16_0.90_perfluorodimethylcyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.16_090 reference_value: -12.945 group: As tags: "As-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.16 perfluorodimethylcyanoarsine ... pyridine-N-oxide 0.95 curve: 7.2.16 curve_name: perfluorodimethylcyanoarsine ... pyridine-N-oxide curve_x: 0.95 shortname: 7.2.16_0.95_perfluorodimethylcyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.16_095 reference_value: -14.240 group: As tags: "As-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.16 perfluorodimethylcyanoarsine ... pyridine-N-oxide 1.00 curve: 7.2.16 curve_name: perfluorodimethylcyanoarsine ... pyridine-N-oxide curve_x: 1.00 shortname: 7.2.16_1.00_perfluorodimethylcyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.16_100 reference_value: -14.314 group: As tags: "As-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.16 perfluorodimethylcyanoarsine ... pyridine-N-oxide 1.05 curve: 7.2.16 curve_name: perfluorodimethylcyanoarsine ... pyridine-N-oxide curve_x: 1.05 shortname: 7.2.16_1.05_perfluorodimethylcyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.16_105 reference_value: -13.687 group: As tags: "As-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.16 perfluorodimethylcyanoarsine ... pyridine-N-oxide 1.10 curve: 7.2.16 curve_name: perfluorodimethylcyanoarsine ... pyridine-N-oxide curve_x: 1.10 shortname: 7.2.16_1.10_perfluorodimethylcyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.16_110 reference_value: -12.698 group: As tags: "As-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.16 perfluorodimethylcyanoarsine ... pyridine-N-oxide 1.25 curve: 7.2.16 curve_name: perfluorodimethylcyanoarsine ... pyridine-N-oxide curve_x: 1.25 shortname: 7.2.16_1.25_perfluorodimethylcyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.16_125 reference_value: -9.279 group: As tags: "As-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.16 perfluorodimethylcyanoarsine ... pyridine-N-oxide 1.50 curve: 7.2.16 curve_name: perfluorodimethylcyanoarsine ... pyridine-N-oxide curve_x: 1.50 shortname: 7.2.16_1.50_perfluorodimethylcyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.16_150 reference_value: -5.115 group: As tags: "As-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.16 perfluorodimethylcyanoarsine ... pyridine-N-oxide 2.00 curve: 7.2.16 curve_name: perfluorodimethylcyanoarsine ... pyridine-N-oxide curve_x: 2.00 shortname: 7.2.16_2.00_perfluorodimethylcyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.16_200 reference_value: -1.843 group: As tags: "As-O,scaling=2.00,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.17 bis(difluoroarsanyl)thioether ... pyridine-N-oxide 0.80 curve: 7.2.17 curve_name: bis(difluoroarsanyl)thioether ... pyridine-N-oxide curve_x: 0.80 shortname: 7.2.17_0.80_bisdifluoroarsanylthioether--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.17_080 reference_value: -7.157 group: As tags: "As-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.17 bis(difluoroarsanyl)thioether ... pyridine-N-oxide 0.85 curve: 7.2.17 curve_name: bis(difluoroarsanyl)thioether ... pyridine-N-oxide curve_x: 0.85 shortname: 7.2.17_0.85_bisdifluoroarsanylthioether--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.17_085 reference_value: -14.057 group: As tags: "As-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.17 bis(difluoroarsanyl)thioether ... pyridine-N-oxide 0.90 curve: 7.2.17 curve_name: bis(difluoroarsanyl)thioether ... pyridine-N-oxide curve_x: 0.90 shortname: 7.2.17_0.90_bisdifluoroarsanylthioether--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.17_090 reference_value: -17.267 group: As tags: "As-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.17 bis(difluoroarsanyl)thioether ... pyridine-N-oxide 0.95 curve: 7.2.17 curve_name: bis(difluoroarsanyl)thioether ... pyridine-N-oxide curve_x: 0.95 shortname: 7.2.17_0.95_bisdifluoroarsanylthioether--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.17_095 reference_value: -18.295 group: As tags: "As-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.17 bis(difluoroarsanyl)thioether ... pyridine-N-oxide 1.00 curve: 7.2.17 curve_name: bis(difluoroarsanyl)thioether ... pyridine-N-oxide curve_x: 1.00 shortname: 7.2.17_1.00_bisdifluoroarsanylthioether--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.17_100 reference_value: -18.050 group: As tags: "As-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.17 bis(difluoroarsanyl)thioether ... pyridine-N-oxide 1.05 curve: 7.2.17 curve_name: bis(difluoroarsanyl)thioether ... pyridine-N-oxide curve_x: 1.05 shortname: 7.2.17_1.05_bisdifluoroarsanylthioether--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.17_105 reference_value: -17.101 group: As tags: "As-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.17 bis(difluoroarsanyl)thioether ... pyridine-N-oxide 1.10 curve: 7.2.17 curve_name: bis(difluoroarsanyl)thioether ... pyridine-N-oxide curve_x: 1.10 shortname: 7.2.17_1.10_bisdifluoroarsanylthioether--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.17_110 reference_value: -15.795 group: As tags: "As-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.17 bis(difluoroarsanyl)thioether ... pyridine-N-oxide 1.25 curve: 7.2.17 curve_name: bis(difluoroarsanyl)thioether ... pyridine-N-oxide curve_x: 1.25 shortname: 7.2.17_1.25_bisdifluoroarsanylthioether--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.17_125 reference_value: -11.495 group: As tags: "As-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.17 bis(difluoroarsanyl)thioether ... pyridine-N-oxide 1.50 curve: 7.2.17 curve_name: bis(difluoroarsanyl)thioether ... pyridine-N-oxide curve_x: 1.50 shortname: 7.2.17_1.50_bisdifluoroarsanylthioether--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.17_150 reference_value: -6.264 group: As tags: "As-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.17 bis(difluoroarsanyl)thioether ... pyridine-N-oxide 2.00 curve: 7.2.17 curve_name: bis(difluoroarsanyl)thioether ... pyridine-N-oxide curve_x: 2.00 shortname: 7.2.17_2.00_bisdifluoroarsanylthioether--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.17_200 reference_value: -2.151 group: As tags: "As-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.18 fluorobromocyanoarsine ... pyridine-N-oxide 0.80 curve: 7.2.18 curve_name: fluorobromocyanoarsine ... pyridine-N-oxide curve_x: 0.80 shortname: 7.2.18_0.80_fluorobromocyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.18_080 reference_value: -8.897 group: As tags: "As-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.18 fluorobromocyanoarsine ... pyridine-N-oxide 0.85 curve: 7.2.18 curve_name: fluorobromocyanoarsine ... pyridine-N-oxide curve_x: 0.85 shortname: 7.2.18_0.85_fluorobromocyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.18_085 reference_value: -16.759 group: As tags: "As-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.18 fluorobromocyanoarsine ... pyridine-N-oxide 0.90 curve: 7.2.18 curve_name: fluorobromocyanoarsine ... pyridine-N-oxide curve_x: 0.90 shortname: 7.2.18_0.90_fluorobromocyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.18_090 reference_value: -20.580 group: As tags: "As-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.18 fluorobromocyanoarsine ... pyridine-N-oxide 0.95 curve: 7.2.18 curve_name: fluorobromocyanoarsine ... pyridine-N-oxide curve_x: 0.95 shortname: 7.2.18_0.95_fluorobromocyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.18_095 reference_value: -21.932 group: As tags: "As-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.18 fluorobromocyanoarsine ... pyridine-N-oxide 1.00 curve: 7.2.18 curve_name: fluorobromocyanoarsine ... pyridine-N-oxide curve_x: 1.00 shortname: 7.2.18_1.00_fluorobromocyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.18_100 reference_value: -21.794 group: As tags: "As-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.18 fluorobromocyanoarsine ... pyridine-N-oxide 1.05 curve: 7.2.18 curve_name: fluorobromocyanoarsine ... pyridine-N-oxide curve_x: 1.05 shortname: 7.2.18_1.05_fluorobromocyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.18_105 reference_value: -20.792 group: As tags: "As-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.18 fluorobromocyanoarsine ... pyridine-N-oxide 1.10 curve: 7.2.18 curve_name: fluorobromocyanoarsine ... pyridine-N-oxide curve_x: 1.10 shortname: 7.2.18_1.10_fluorobromocyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.18_110 reference_value: -19.330 group: As tags: "As-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.18 fluorobromocyanoarsine ... pyridine-N-oxide 1.25 curve: 7.2.18 curve_name: fluorobromocyanoarsine ... pyridine-N-oxide curve_x: 1.25 shortname: 7.2.18_1.25_fluorobromocyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.18_125 reference_value: -14.313 group: As tags: "As-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.18 fluorobromocyanoarsine ... pyridine-N-oxide 1.50 curve: 7.2.18 curve_name: fluorobromocyanoarsine ... pyridine-N-oxide curve_x: 1.50 shortname: 7.2.18_1.50_fluorobromocyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.18_150 reference_value: -7.986 group: As tags: "As-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.18 fluorobromocyanoarsine ... pyridine-N-oxide 2.00 curve: 7.2.18 curve_name: fluorobromocyanoarsine ... pyridine-N-oxide curve_x: 2.00 shortname: 7.2.18_2.00_fluorobromocyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.18_200 reference_value: -2.822 group: As tags: "As-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.19 fluoroarsine ... pyridine-N-oxide 0.80 curve: 7.2.19 curve_name: fluoroarsine ... pyridine-N-oxide curve_x: 0.80 shortname: 7.2.19_0.80_fluoroarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.19_080 reference_value: -1.471 group: As tags: "As-O,scaling=0.80,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.19 fluoroarsine ... pyridine-N-oxide 0.85 curve: 7.2.19 curve_name: fluoroarsine ... pyridine-N-oxide curve_x: 0.85 shortname: 7.2.19_0.85_fluoroarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.19_085 reference_value: -6.813 group: As tags: "As-O,scaling=0.85,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.19 fluoroarsine ... pyridine-N-oxide 0.90 curve: 7.2.19 curve_name: fluoroarsine ... pyridine-N-oxide curve_x: 0.90 shortname: 7.2.19_0.90_fluoroarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.19_090 reference_value: -9.501 group: As tags: "As-O,scaling=0.90,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.19 fluoroarsine ... pyridine-N-oxide 0.95 curve: 7.2.19 curve_name: fluoroarsine ... pyridine-N-oxide curve_x: 0.95 shortname: 7.2.19_0.95_fluoroarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.19_095 reference_value: -10.559 group: As tags: "As-O,scaling=0.95,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.19 fluoroarsine ... pyridine-N-oxide 1.00 curve: 7.2.19 curve_name: fluoroarsine ... pyridine-N-oxide curve_x: 1.00 shortname: 7.2.19_1.00_fluoroarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.19_100 reference_value: -10.642 group: As tags: "As-O,scaling=1.00,equilibrium,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.19 fluoroarsine ... pyridine-N-oxide 1.05 curve: 7.2.19 curve_name: fluoroarsine ... pyridine-N-oxide curve_x: 1.05 shortname: 7.2.19_1.05_fluoroarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.19_105 reference_value: -10.167 group: As tags: "As-O,scaling=1.05,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.19 fluoroarsine ... pyridine-N-oxide 1.10 curve: 7.2.19 curve_name: fluoroarsine ... pyridine-N-oxide curve_x: 1.10 shortname: 7.2.19_1.10_fluoroarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.19_110 reference_value: -9.404 group: As tags: "As-O,scaling=1.10,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.19 fluoroarsine ... pyridine-N-oxide 1.25 curve: 7.2.19 curve_name: fluoroarsine ... pyridine-N-oxide curve_x: 1.25 shortname: 7.2.19_1.25_fluoroarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.19_125 reference_value: -6.746 group: As tags: "As-O,scaling=1.25,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.19 fluoroarsine ... pyridine-N-oxide 1.50 curve: 7.2.19 curve_name: fluoroarsine ... pyridine-N-oxide curve_x: 1.50 shortname: 7.2.19_1.50_fluoroarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.19_150 reference_value: -3.555 group: As tags: "As-O,scaling=1.50,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.19 fluoroarsine ... pyridine-N-oxide 2.00 curve: 7.2.19 curve_name: fluoroarsine ... pyridine-N-oxide curve_x: 2.00 shortname: 7.2.19_2.00_fluoroarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.19_200 reference_value: -1.195 group: As tags: "As-O,scaling=2.00,cluster100,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.20 tricyanoarsine ... pyridine-N-oxide 0.80 curve: 7.2.20 curve_name: tricyanoarsine ... pyridine-N-oxide curve_x: 0.80 shortname: 7.2.20_0.80_tricyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.20_080 reference_value: -7.517 group: As tags: "As-O,scaling=0.80,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.20 tricyanoarsine ... pyridine-N-oxide 0.85 curve: 7.2.20 curve_name: tricyanoarsine ... pyridine-N-oxide curve_x: 0.85 shortname: 7.2.20_0.85_tricyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.20_085 reference_value: -15.948 group: As tags: "As-O,scaling=0.85,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.20 tricyanoarsine ... pyridine-N-oxide 0.90 curve: 7.2.20 curve_name: tricyanoarsine ... pyridine-N-oxide curve_x: 0.90 shortname: 7.2.20_0.90_tricyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.20_090 reference_value: -20.307 group: As tags: "As-O,scaling=0.90,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.20 tricyanoarsine ... pyridine-N-oxide 0.95 curve: 7.2.20 curve_name: tricyanoarsine ... pyridine-N-oxide curve_x: 0.95 shortname: 7.2.20_0.95_tricyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.20_095 reference_value: -22.064 group: As tags: "As-O,scaling=0.95,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.20 tricyanoarsine ... pyridine-N-oxide 1.00 curve: 7.2.20 curve_name: tricyanoarsine ... pyridine-N-oxide curve_x: 1.00 shortname: 7.2.20_1.00_tricyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.20_100 reference_value: -22.198 group: As tags: "As-O,scaling=1.00,equilibrium,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.20 tricyanoarsine ... pyridine-N-oxide 1.05 curve: 7.2.20 curve_name: tricyanoarsine ... pyridine-N-oxide curve_x: 1.05 shortname: 7.2.20_1.05_tricyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.20_105 reference_value: -21.359 group: As tags: "As-O,scaling=1.05,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.20 tricyanoarsine ... pyridine-N-oxide 1.10 curve: 7.2.20 curve_name: tricyanoarsine ... pyridine-N-oxide curve_x: 1.10 shortname: 7.2.20_1.10_tricyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.20_110 reference_value: -19.986 group: As tags: "As-O,scaling=1.10,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.20 tricyanoarsine ... pyridine-N-oxide 1.25 curve: 7.2.20 curve_name: tricyanoarsine ... pyridine-N-oxide curve_x: 1.25 shortname: 7.2.20_1.25_tricyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.20_125 reference_value: -15.003 group: As tags: "As-O,scaling=1.25,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.20 tricyanoarsine ... pyridine-N-oxide 1.50 curve: 7.2.20 curve_name: tricyanoarsine ... pyridine-N-oxide curve_x: 1.50 shortname: 7.2.20_1.50_tricyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.20_150 reference_value: -8.560 group: As tags: "As-O,scaling=1.50,cluster200" - !ruby/object:ProtocolDataset::DataSetItem name: 7.2.20 tricyanoarsine ... pyridine-N-oxide 2.00 curve: 7.2.20 curve_name: tricyanoarsine ... pyridine-N-oxide curve_x: 2.00 shortname: 7.2.20_2.00_tricyanoarsine--pyridine-N-oxide geometry: NCIA_SH250x10:7.2.20_200 reference_value: -3.189 group: As tags: "As-O,scaling=2.00,cluster200" #=============================================================================== # Plots #=============================================================================== plots: - !ruby/object:ProtocolDataset::DataSetPlot name: "1.1.01 trifluorochloromethane ... benzene" filename: 1.1.01_0.80_trifluorochloromethane--benzene 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: "1.1.02 chlorine ... benzene" filename: 1.1.02_0.80_chlorine--benzene 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: "1.2.01 chlorine ... acetonitrile" filename: 1.2.01_0.80_chlorine--acetonitrile 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: "1.2.02 trifluorochloromethane ... pyrazine" filename: 1.2.02_0.80_trifluorochloromethane--pyrazine 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: "1.2.03 chloromethane ... pyrazine" filename: 1.2.03_0.80_chloromethane--pyrazine 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: "1.2.04 chlorobenzene ... pyrazine" filename: 1.2.04_0.80_chlorobenzene--pyrazine 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: "1.2.05 chlorine ... pyrazine" filename: 1.2.05_0.80_chlorine--pyrazine 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: "1.2.06 chloromethane ... trimethylamine" filename: 1.2.06_0.80_chloromethane--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: "1.2.07 chlorobenzene ... trimethylamine" filename: 1.2.07_0.80_chlorobenzene--trimethylamine 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: "1.2.08 chlorine ... trimethylamine" filename: 1.2.08_0.80_chlorine--trimethylamine 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: "1.3.01 trifluorochloromethane ... acetone" filename: 1.3.01_0.80_trifluorochloromethane--acetone 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: "1.3.02 chlorine ... acetone" filename: 1.3.02_0.80_chlorine--acetone 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: "1.3.03 trifluorochloromethane ... furan" filename: 1.3.03_0.80_trifluorochloromethane--furan 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: "1.3.04 chlorobenzene ... furan" filename: 1.3.04_0.80_chlorobenzene--furan 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: "1.3.05 chlorine ... furan" filename: 1.3.05_0.80_chlorine--furan 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: "1.3.06 trifluorochloromethane ... nitromethane" filename: 1.3.06_0.80_trifluorochloromethane--nitromethane 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: "1.3.07 chlorine ... nitromethane" filename: 1.3.07_0.80_chlorine--nitromethane 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: "1.3.08 trifluorochloromethane ... pyridine-N-oxide" filename: 1.3.08_0.80_trifluorochloromethane--pyridine-N-oxide 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: "1.3.09 chlorobenzene ... pyridine-N-oxide" filename: 1.3.09_0.80_chlorobenzene--pyridine-N-oxide 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: "1.3.10 chlorine ... pyridine-N-oxide" filename: 1.3.10_0.80_chlorine--pyridine-N-oxide 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: "1.4.01 trifluorochloromethane ... dimethylthioether" filename: 1.4.01_0.80_trifluorochloromethane--dimethylthioether 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: "1.4.02 chloromethane ... dimethylthioether" filename: 1.4.02_0.80_chloromethane--dimethylthioether 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: "1.4.03 chlorine ... dimethylthioether" filename: 1.4.03_0.80_chlorine--dimethylthioether 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: "1.4.04 trifluorochloromethane ... thioacetone" filename: 1.4.04_0.80_trifluorochloromethane--thioacetone 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: "1.4.05 chlorine ... thioacetone" filename: 1.4.05_0.80_chlorine--thioacetone 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: "1.5.01 chlorine ... fluorine" filename: 1.5.01_0.80_chlorine--fluorine 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: "1.6.01 chlorine ... chlorine" filename: 1.6.01_0.80_chlorine--chlorine 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: "1.7.01 chlorine ... bromine" filename: 1.7.01_0.80_chlorine--bromine 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: "1.8.01 chlorine ... iodine" filename: 1.8.01_0.80_chlorine--iodine 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: "2.1.01 bromine ... benzene" filename: 2.1.01_0.80_bromine--benzene 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: "2.1.02 trifluorobromomethane ... benzene" filename: 2.1.02_0.80_trifluorobromomethane--benzene 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: "2.1.03 bromomethane ... benzene" filename: 2.1.03_0.80_bromomethane--benzene 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: "2.2.01 bromine ... pyrazine" filename: 2.2.01_0.80_bromine--pyrazine 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: "2.2.02 bromobenzene ... pyrazine" filename: 2.2.02_0.80_bromobenzene--pyrazine 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: "2.2.03 trifluorobromomethane ... pyrazine" filename: 2.2.03_0.80_trifluorobromomethane--pyrazine 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: "2.2.04 bromomethane ... pyrazine" filename: 2.2.04_0.80_bromomethane--pyrazine 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: "2.2.05 bromine ... trimethylamine" filename: 2.2.05_0.80_bromine--trimethylamine 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: "2.2.06 bromobenzene ... trimethylamine" filename: 2.2.06_0.80_bromobenzene--trimethylamine 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: "2.2.07 bromomethane ... trimethylamine" filename: 2.2.07_0.80_bromomethane--trimethylamine 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: "2.3.01 bromine ... acetone" filename: 2.3.01_0.80_bromine--acetone 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: "2.3.02 bromobenzene ... acetone" filename: 2.3.02_0.80_bromobenzene--acetone 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: "2.3.03 trifluorobromomethane ... acetone" filename: 2.3.03_0.80_trifluorobromomethane--acetone 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: "2.3.04 bromomethane ... acetone" filename: 2.3.04_0.80_bromomethane--acetone 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: "2.3.05 bromine ... furan" filename: 2.3.05_0.80_bromine--furan 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: "2.3.06 bromobenzene ... furan" filename: 2.3.06_0.80_bromobenzene--furan 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: "2.3.07 trifluorobromomethane ... furan" filename: 2.3.07_0.80_trifluorobromomethane--furan 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: "2.3.08 bromomethane ... furan" filename: 2.3.08_0.80_bromomethane--furan 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: "2.3.09 bromine ... nitromethane" filename: 2.3.09_0.80_bromine--nitromethane 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: "2.3.10 trifluorobromomethane ... nitromethane" filename: 2.3.10_0.80_trifluorobromomethane--nitromethane 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: "2.3.11 bromine ... pyridine-N-oxide" filename: 2.3.11_0.80_bromine--pyridine-N-oxide 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: "2.3.12 bromobenzene ... pyridine-N-oxide" filename: 2.3.12_0.80_bromobenzene--pyridine-N-oxide 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: "2.3.13 trifluorobromomethane ... pyridine-N-oxide" filename: 2.3.13_0.80_trifluorobromomethane--pyridine-N-oxide 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: "2.3.14 bromomethane ... pyridine-N-oxide" filename: 2.3.14_0.80_bromomethane--pyridine-N-oxide 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: "2.4.01 bromine ... dimethylthioether" filename: 2.4.01_0.80_bromine--dimethylthioether 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: "2.4.02 trifluorobromomethane ... dimethylthioether" filename: 2.4.02_0.80_trifluorobromomethane--dimethylthioether 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: "2.4.03 bromine ... thioacetone" filename: 2.4.03_0.80_bromine--thioacetone 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: "2.4.04 trifluorobromomethane ... thioacetone" filename: 2.4.04_0.80_trifluorobromomethane--thioacetone 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: "2.4.05 bromomethane ... thioacetone" filename: 2.4.05_0.80_bromomethane--thioacetone 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: "2.5.01 bromine ... fluorine" filename: 2.5.01_0.80_bromine--fluorine 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: "2.6.01 bromine ... chlorine" filename: 2.6.01_0.80_bromine--chlorine 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: "2.6.02 trifluorobromomethane ... chlorine" filename: 2.6.02_0.80_trifluorobromomethane--chlorine 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: "2.7.01 bromine ... bromine" filename: 2.7.01_0.80_bromine--bromine 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: "2.7.02 trifluorobromomethane ... bromine" filename: 2.7.02_0.80_trifluorobromomethane--bromine 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: "2.8.01 bromine ... iodine" filename: 2.8.01_0.80_bromine--iodine 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: "2.8.02 trifluorobromomethane ... iodine" filename: 2.8.02_0.80_trifluorobromomethane--iodine 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: "3.1.01 trifluoroiodomethane ... benzene" filename: 3.1.01_0.80_trifluoroiodomethane--benzene 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: "3.1.02 iodomethane ... benzene" filename: 3.1.02_0.80_iodomethane--benzene 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: "3.1.03 iodine ... benzene" filename: 3.1.03_0.80_iodine--benzene 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: "3.2.01 iodine ... acetonitrile" filename: 3.2.01_0.80_iodine--acetonitrile 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: "3.2.02 iodobenzene ... acetonitrile" filename: 3.2.02_0.80_iodobenzene--acetonitrile 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: "3.2.03 trifluoroiodomethane ... pyrazine" filename: 3.2.03_0.80_trifluoroiodomethane--pyrazine 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: "3.2.04 iodomethane ... pyrazine" filename: 3.2.04_0.80_iodomethane--pyrazine 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: "3.2.05 iodine ... pyrazine" filename: 3.2.05_0.80_iodine--pyrazine 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: "3.2.06 iodobenzene ... pyrazine" filename: 3.2.06_0.80_iodobenzene--pyrazine 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: "3.2.07 iodine ... trimethylamine" filename: 3.2.07_0.80_iodine--trimethylamine 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: "3.2.08 iodobenzene ... trimethylamine" filename: 3.2.08_0.80_iodobenzene--trimethylamine 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: "3.3.01 iodomethane ... acetone" filename: 3.3.01_0.80_iodomethane--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: "3.3.02 iodine ... acetone" filename: 3.3.02_0.80_iodine--acetone 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: "3.3.03 iodobenzene ... acetone" filename: 3.3.03_0.80_iodobenzene--acetone 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: "3.3.04 trifluoroiodomethane ... furan" filename: 3.3.04_0.80_trifluoroiodomethane--furan 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: "3.3.05 iodomethane ... furan" filename: 3.3.05_0.80_iodomethane--furan first: 800 last: 809 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "3.3.06 iodine ... furan" filename: 3.3.06_0.80_iodine--furan 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: "3.3.07 iodobenzene ... furan" filename: 3.3.07_0.80_iodobenzene--furan 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: "3.3.08 trifluoroiodomethane ... nitromethane" filename: 3.3.08_0.80_trifluoroiodomethane--nitromethane 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: "3.3.09 iodomethane ... nitromethane" filename: 3.3.09_0.80_iodomethane--nitromethane 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: "3.3.10 iodine ... nitromethane" filename: 3.3.10_0.80_iodine--nitromethane 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: "3.3.11 iodobenzene ... nitromethane" filename: 3.3.11_0.80_iodobenzene--nitromethane 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: "3.3.12 trifluoroiodomethane ... pyridine-N-oxide" filename: 3.3.12_0.80_trifluoroiodomethane--pyridine-N-oxide 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: "3.3.13 iodomethane ... pyridine-N-oxide" filename: 3.3.13_0.80_iodomethane--pyridine-N-oxide 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: "3.3.14 iodine ... pyridine-N-oxide" filename: 3.3.14_0.80_iodine--pyridine-N-oxide 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: "3.3.15 iodobenzene ... pyridine-N-oxide" filename: 3.3.15_0.80_iodobenzene--pyridine-N-oxide 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: "3.4.01 trifluoroiodomethane ... dimethylthioether" filename: 3.4.01_0.80_trifluoroiodomethane--dimethylthioether 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: "3.4.02 iodomethane ... dimethylthioether" filename: 3.4.02_0.80_iodomethane--dimethylthioether 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: "3.4.03 iodine ... dimethylthioether" filename: 3.4.03_0.80_iodine--dimethylthioether 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: "3.4.04 trifluoroiodomethane ... thioacetone" filename: 3.4.04_0.80_trifluoroiodomethane--thioacetone 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: "3.4.05 iodomethane ... thioacetone" filename: 3.4.05_0.80_iodomethane--thioacetone 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: "3.4.06 iodine ... thioacetone" filename: 3.4.06_0.80_iodine--thioacetone 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: "3.5.01 trifluoroiodomethane ... fluorine" filename: 3.5.01_0.80_trifluoroiodomethane--fluorine 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: "3.6.01 trifluoroiodomethane ... chlorine" filename: 3.6.01_0.80_trifluoroiodomethane--chlorine 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: "3.6.02 iodomethane ... chlorine" filename: 3.6.02_0.80_iodomethane--chlorine 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: "3.6.03 iodine ... chlorine" filename: 3.6.03_0.80_iodine--chlorine 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: "3.7.01 trifluoroiodomethane ... bromine" filename: 3.7.01_0.80_trifluoroiodomethane--bromine 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: "3.7.02 iodomethane ... bromine" filename: 3.7.02_0.80_iodomethane--bromine 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: "3.7.03 iodine ... bromine" filename: 3.7.03_0.80_iodine--bromine 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: "3.8.01 trifluoroiodomethane ... iodine" filename: 3.8.01_0.80_trifluoroiodomethane--iodine 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: "3.8.02 iodomethane ... iodine" filename: 3.8.02_0.80_iodomethane--iodine 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: "3.8.03 iodine ... iodine" filename: 3.8.03_0.80_iodine--iodine 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: "4.1.01 carbonylsulfide ... acetonitrile" filename: 4.1.01_0.80_carbonylsulfide--acetonitrile 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: "4.1.02 12thiazole3one ... acetonitrile" filename: 4.1.02_0.80_12thiazole3one--acetonitrile 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: "4.1.03 sulfurdifluoride ... acetonitrile" filename: 4.1.03_0.80_sulfurdifluoride--acetonitrile 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: "4.1.04 carbonylsulfide ... pyrazine" filename: 4.1.04_0.80_carbonylsulfide--pyrazine 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: "4.1.05 difluorodisulfane ... pyrazine" filename: 4.1.05_0.80_difluorodisulfane--pyrazine 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: "4.1.06 difluorothioformaldehyde ... pyrazine" filename: 4.1.06_0.80_difluorothioformaldehyde--pyrazine 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: "4.1.07 12thiazole3one ... pyrazine" filename: 4.1.07_0.80_12thiazole3one--pyrazine 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: "4.1.08 methylthiocyanate ... pyrazine" filename: 4.1.08_0.80_methylthiocyanate--pyrazine 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: "4.1.09 sulfurdifluoride ... pyrazine" filename: 4.1.09_0.80_sulfurdifluoride--pyrazine 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: "4.1.10 thiophene3one ... pyrazine" filename: 4.1.10_0.80_thiophene3one--pyrazine 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: "4.1.11 difluorodisulfane ... trimethylamine" filename: 4.1.11_0.80_difluorodisulfane--trimethylamine 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: "4.1.12 12thiazole3one ... trimethylamine" filename: 4.1.12_0.80_12thiazole3one--trimethylamine 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: "4.1.13 methylthiocyanate ... trimethylamine" filename: 4.1.13_0.80_methylthiocyanate--trimethylamine 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: "4.1.14 sulfurdifluoride ... trimethylamine" filename: 4.1.14_0.80_sulfurdifluoride--trimethylamine 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: "4.1.15 12thiazole ... trimethylamine" filename: 4.1.15_0.80_12thiazole--trimethylamine 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: "4.1.16 thiophene3one ... trimethylamine" filename: 4.1.16_0.80_thiophene3one--trimethylamine 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: "4.2.01 carbonylsulfide ... acetone" filename: 4.2.01_0.80_carbonylsulfide--acetone 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: "4.2.02 difluorothioformaldehyde ... acetone" filename: 4.2.02_0.80_difluorothioformaldehyde--acetone 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: "4.2.03 12thiazole3one ... acetone" filename: 4.2.03_0.80_12thiazole3one--acetone 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: "4.2.04 sulfurdifluoride ... acetone" filename: 4.2.04_0.80_sulfurdifluoride--acetone 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: "4.2.05 carbonylsulfide ... furan" filename: 4.2.05_0.80_carbonylsulfide--furan 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: "4.2.06 difluorodisulfane ... furan" filename: 4.2.06_0.80_difluorodisulfane--furan 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: "4.2.07 difluorothioformaldehyde ... furan" filename: 4.2.07_0.80_difluorothioformaldehyde--furan 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: "4.2.08 sulfurdifluoride ... furan" filename: 4.2.08_0.80_sulfurdifluoride--furan 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: "4.2.09 sulfurdifluoride ... nitromethane" filename: 4.2.09_0.80_sulfurdifluoride--nitromethane 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: "4.2.10 carbonylsulfide ... pyridine-N-oxide" filename: 4.2.10_0.80_carbonylsulfide--pyridine-N-oxide 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: "4.2.11 difluorodisulfane ... pyridine-N-oxide" filename: 4.2.11_0.80_difluorodisulfane--pyridine-N-oxide 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: "4.2.12 difluorothioformaldehyde ... pyridine-N-oxide" filename: 4.2.12_0.80_difluorothioformaldehyde--pyridine-N-oxide 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: "4.2.13 methylthiocyanate ... pyridine-N-oxide" filename: 4.2.13_0.80_methylthiocyanate--pyridine-N-oxide 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: "4.2.14 sulfurdifluoride ... pyridine-N-oxide" filename: 4.2.14_0.80_sulfurdifluoride--pyridine-N-oxide 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: "4.2.15 thiophene3one ... pyridine-N-oxide" filename: 4.2.15_0.80_thiophene3one--pyridine-N-oxide 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: "5.1.01 carbonylselenide ... acetonitrile" filename: 5.1.01_0.80_carbonylselenide--acetonitrile 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: "5.1.02 difluorodiselane ... acetonitrile" filename: 5.1.02_0.80_difluorodiselane--acetonitrile 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: "5.1.03 difluoroselenoformaldehyde ... acetonitrile" filename: 5.1.03_0.80_difluoroselenoformaldehyde--acetonitrile 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: "5.1.04 12selenazole3one ... acetonitrile" filename: 5.1.04_0.80_12selenazole3one--acetonitrile 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: "5.1.05 methylselenocyanate ... acetonitrile" filename: 5.1.05_0.80_methylselenocyanate--acetonitrile 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: "5.1.06 seleniumdifluoride ... acetonitrile" filename: 5.1.06_0.80_seleniumdifluoride--acetonitrile 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: "5.1.07 selenophene3one ... acetonitrile" filename: 5.1.07_0.80_selenophene3one--acetonitrile 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: "5.1.08 carbonylselenide ... pyrazine" filename: 5.1.08_0.80_carbonylselenide--pyrazine 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: "5.1.09 difluorodiselane ... pyrazine" filename: 5.1.09_0.80_difluorodiselane--pyrazine 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: "5.1.10 difluoroselenoformaldehyde ... pyrazine" filename: 5.1.10_0.80_difluoroselenoformaldehyde--pyrazine 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: "5.1.11 12selenazole3one ... pyrazine" filename: 5.1.11_0.80_12selenazole3one--pyrazine 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: "5.1.12 methylselenocyanate ... pyrazine" filename: 5.1.12_0.80_methylselenocyanate--pyrazine 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: "5.1.13 seleniumdifluoride ... pyrazine" filename: 5.1.13_0.80_seleniumdifluoride--pyrazine 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: "5.1.14 12selenazole ... pyrazine" filename: 5.1.14_0.80_12selenazole--pyrazine 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: "5.1.15 selenophene3one ... pyrazine" filename: 5.1.15_0.80_selenophene3one--pyrazine 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: "5.1.16 difluorodiselane ... trimethylamine" filename: 5.1.16_0.80_difluorodiselane--trimethylamine 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: "5.1.17 difluoroselenoformaldehyde ... trimethylamine" filename: 5.1.17_0.80_difluoroselenoformaldehyde--trimethylamine 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: "5.1.18 12selenazole3one ... trimethylamine" filename: 5.1.18_0.80_12selenazole3one--trimethylamine 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: "5.1.19 methylselenocyanate ... trimethylamine" filename: 5.1.19_0.80_methylselenocyanate--trimethylamine 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: "5.1.20 seleniumdifluoride ... trimethylamine" filename: 5.1.20_0.80_seleniumdifluoride--trimethylamine 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: "5.1.21 12selenazole ... trimethylamine" filename: 5.1.21_0.80_12selenazole--trimethylamine first: 1580 last: 1589 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "5.1.22 selenophene3one ... trimethylamine" filename: 5.1.22_0.80_selenophene3one--trimethylamine 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: "5.2.01 carbonylselenide ... acetone" filename: 5.2.01_0.80_carbonylselenide--acetone 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: "5.2.02 difluoroselenoformaldehyde ... acetone" filename: 5.2.02_0.80_difluoroselenoformaldehyde--acetone 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: "5.2.03 12selenazole3one ... acetone" filename: 5.2.03_0.80_12selenazole3one--acetone 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: "5.2.04 methylselenocyanate ... acetone" filename: 5.2.04_0.80_methylselenocyanate--acetone 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: "5.2.05 seleniumdifluoride ... acetone" filename: 5.2.05_0.80_seleniumdifluoride--acetone 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: "5.2.06 selenophene3one ... acetone" filename: 5.2.06_0.80_selenophene3one--acetone 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: "5.2.07 carbonylselenide ... furan" filename: 5.2.07_0.80_carbonylselenide--furan 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: "5.2.08 difluorodiselane ... furan" filename: 5.2.08_0.80_difluorodiselane--furan 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: "5.2.09 difluoroselenoformaldehyde ... furan" filename: 5.2.09_0.80_difluoroselenoformaldehyde--furan 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: "5.2.10 12selenazole3one ... furan" filename: 5.2.10_0.80_12selenazole3one--furan 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: "5.2.11 methylselenocyanate ... furan" filename: 5.2.11_0.80_methylselenocyanate--furan 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: "5.2.12 seleniumdifluoride ... furan" filename: 5.2.12_0.80_seleniumdifluoride--furan 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: "5.2.13 tetrafluoroselenourea ... furan" filename: 5.2.13_0.80_tetrafluoroselenourea--furan 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: "5.2.14 carbonylselenide ... nitromethane" filename: 5.2.14_0.80_carbonylselenide--nitromethane 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: "5.2.15 12selenazole3one ... nitromethane" filename: 5.2.15_0.80_12selenazole3one--nitromethane 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: "5.2.16 seleniumdifluoride ... nitromethane" filename: 5.2.16_0.80_seleniumdifluoride--nitromethane 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: "5.2.17 carbonylselenide ... pyridine-N-oxide" filename: 5.2.17_0.80_carbonylselenide--pyridine-N-oxide 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: "5.2.18 difluorodiselane ... pyridine-N-oxide" filename: 5.2.18_0.80_difluorodiselane--pyridine-N-oxide 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: "5.2.19 difluoroselenoformaldehyde ... pyridine-N-oxide" filename: 5.2.19_0.80_difluoroselenoformaldehyde--pyridine-N-oxide 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: "5.2.20 methylselenocyanate ... pyridine-N-oxide" filename: 5.2.20_0.80_methylselenocyanate--pyridine-N-oxide 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: "5.2.21 12selenazole ... pyridine-N-oxide" filename: 5.2.21_0.80_12selenazole--pyridine-N-oxide 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: "5.2.22 selenophene3one ... pyridine-N-oxide" filename: 5.2.22_0.80_selenophene3one--pyridine-N-oxide 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: "6.1.01 perfluorodimethylcyanophosphine ... acetonitrile" filename: 6.1.01_0.80_perfluorodimethylcyanophosphine--acetonitrile 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: "6.1.02 fluorobromocyanophosphine ... acetonitrile" filename: 6.1.02_0.80_fluorobromocyanophosphine--acetonitrile 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: "6.1.03 fluorophosphine ... acetonitrile" filename: 6.1.03_0.80_fluorophosphine--acetonitrile 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: "6.1.04 tricyanophosphine ... acetonitrile" filename: 6.1.04_0.80_tricyanophosphine--acetonitrile 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: "6.1.05 perfluorodimethylcyanophosphine ... pyrazine" filename: 6.1.05_0.80_perfluorodimethylcyanophosphine--pyrazine 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: "6.1.06 bis(difluorophosphanyl)thioether ... pyrazine" filename: 6.1.06_0.80_bisdifluorophosphanylthioether--pyrazine 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: "6.1.07 fluorobromocyanophosphine ... pyrazine" filename: 6.1.07_0.80_fluorobromocyanophosphine--pyrazine 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: "6.1.08 fluorophosphine ... pyrazine" filename: 6.1.08_0.80_fluorophosphine--pyrazine 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: "6.1.09 tricyanophosphine ... pyrazine" filename: 6.1.09_0.80_tricyanophosphine--pyrazine 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: "6.1.10 perfluorodimethylcyanophosphine ... trimethylamine" filename: 6.1.10_0.80_perfluorodimethylcyanophosphine--trimethylamine 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: "6.1.11 bis(difluorophosphanyl)thioether ... trimethylamine" filename: 6.1.11_0.80_bisdifluorophosphanylthioether--trimethylamine 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: "6.1.12 fluorobromocyanophosphine ... trimethylamine" filename: 6.1.12_0.80_fluorobromocyanophosphine--trimethylamine 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: "6.1.13 fluorophosphine ... trimethylamine" filename: 6.1.13_0.80_fluorophosphine--trimethylamine 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: "6.1.14 tricyanophosphine ... trimethylamine" filename: 6.1.14_0.80_tricyanophosphine--trimethylamine first: 1950 last: 1959 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "6.2.01 perfluorodimethylcyanophosphine ... acetone" filename: 6.2.01_0.80_perfluorodimethylcyanophosphine--acetone 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: "6.2.02 bis(difluorophosphanyl)thioether ... acetone" filename: 6.2.02_0.80_bisdifluorophosphanylthioether--acetone 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: "6.2.03 fluorobromocyanophosphine ... acetone" filename: 6.2.03_0.80_fluorobromocyanophosphine--acetone 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: "6.2.04 fluorophosphine ... acetone" filename: 6.2.04_0.80_fluorophosphine--acetone 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: "6.2.05 tricyanophosphine ... acetone" filename: 6.2.05_0.80_tricyanophosphine--acetone 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: "6.2.06 perfluorodimethylcyanophosphine ... furan" filename: 6.2.06_0.80_perfluorodimethylcyanophosphine--furan 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: "6.2.07 bis(difluorophosphanyl)thioether ... furan" filename: 6.2.07_0.80_bisdifluorophosphanylthioether--furan 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: "6.2.08 fluorobromocyanophosphine ... furan" filename: 6.2.08_0.80_fluorobromocyanophosphine--furan 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: "6.2.09 fluorophosphine ... furan" filename: 6.2.09_0.80_fluorophosphine--furan 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: "6.2.10 tricyanophosphine ... furan" filename: 6.2.10_0.80_tricyanophosphine--furan 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: "6.2.11 perfluorodimethylcyanophosphine ... nitromethane" filename: 6.2.11_0.80_perfluorodimethylcyanophosphine--nitromethane 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: "6.2.12 bis(difluorophosphanyl)thioether ... nitromethane" filename: 6.2.12_0.80_bisdifluorophosphanylthioether--nitromethane 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: "6.2.13 fluorobromocyanophosphine ... nitromethane" filename: 6.2.13_0.80_fluorobromocyanophosphine--nitromethane 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: "6.2.14 fluorophosphine ... nitromethane" filename: 6.2.14_0.80_fluorophosphine--nitromethane 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: "6.2.15 tricyanophosphine ... nitromethane" filename: 6.2.15_0.80_tricyanophosphine--nitromethane 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: "6.2.16 bis(difluorophosphanyl)thioether ... pyridine-N-oxide" filename: 6.2.16_0.80_bisdifluorophosphanylthioether--pyridine-N-oxide 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: "6.2.17 fluorobromocyanophosphine ... pyridine-N-oxide" filename: 6.2.17_0.80_fluorobromocyanophosphine--pyridine-N-oxide 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: "6.2.18 fluorophosphine ... pyridine-N-oxide" filename: 6.2.18_0.80_fluorophosphine--pyridine-N-oxide 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: "6.2.19 tricyanophosphine ... pyridine-N-oxide" filename: 6.2.19_0.80_tricyanophosphine--pyridine-N-oxide 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: "7.1.01 perfluorodimethylcyanoarsine ... acetonitrile" filename: 7.1.01_0.80_perfluorodimethylcyanoarsine--acetonitrile 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: "7.1.02 bis(difluoroarsanyl)thioether ... acetonitrile" filename: 7.1.02_0.80_bisdifluoroarsanylthioether--acetonitrile 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: "7.1.03 fluorobromocyanoarsine ... acetonitrile" filename: 7.1.03_0.80_fluorobromocyanoarsine--acetonitrile 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: "7.1.04 fluoroarsine ... acetonitrile" filename: 7.1.04_0.80_fluoroarsine--acetonitrile 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: "7.1.05 tricyanoarsine ... acetonitrile" filename: 7.1.05_0.80_tricyanoarsine--acetonitrile 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: "7.1.06 perfluorodimethylcyanoarsine ... pyrazine" filename: 7.1.06_0.80_perfluorodimethylcyanoarsine--pyrazine 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: "7.1.07 bis(difluoroarsanyl)thioether ... pyrazine" filename: 7.1.07_0.80_bisdifluoroarsanylthioether--pyrazine 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: "7.1.08 fluorobromocyanoarsine ... pyrazine" filename: 7.1.08_0.80_fluorobromocyanoarsine--pyrazine 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: "7.1.09 fluoroarsine ... pyrazine" filename: 7.1.09_0.80_fluoroarsine--pyrazine 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: "7.1.10 tricyanoarsine ... pyrazine" filename: 7.1.10_0.80_tricyanoarsine--pyrazine 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: "7.1.11 perfluorodimethylcyanoarsine ... trimethylamine" filename: 7.1.11_0.80_perfluorodimethylcyanoarsine--trimethylamine 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: "7.1.12 bis(difluoroarsanyl)thioether ... trimethylamine" filename: 7.1.12_0.80_bisdifluoroarsanylthioether--trimethylamine 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: "7.1.13 fluorobromocyanoarsine ... trimethylamine" filename: 7.1.13_0.80_fluorobromocyanoarsine--trimethylamine 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: "7.1.14 fluoroarsine ... trimethylamine" filename: 7.1.14_0.80_fluoroarsine--trimethylamine 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: "7.1.15 tricyanoarsine ... trimethylamine" filename: 7.1.15_0.80_tricyanoarsine--trimethylamine 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: "7.2.01 perfluorodimethylcyanoarsine ... acetone" filename: 7.2.01_0.80_perfluorodimethylcyanoarsine--acetone 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: "7.2.02 bis(difluoroarsanyl)thioether ... acetone" filename: 7.2.02_0.80_bisdifluoroarsanylthioether--acetone 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: "7.2.03 fluorobromocyanoarsine ... acetone" filename: 7.2.03_0.80_fluorobromocyanoarsine--acetone 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: "7.2.04 fluoroarsine ... acetone" filename: 7.2.04_0.80_fluoroarsine--acetone 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: "7.2.05 tricyanoarsine ... acetone" filename: 7.2.05_0.80_tricyanoarsine--acetone 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: "7.2.06 perfluorodimethylcyanoarsine ... furan" filename: 7.2.06_0.80_perfluorodimethylcyanoarsine--furan 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: "7.2.07 bis(difluoroarsanyl)thioether ... furan" filename: 7.2.07_0.80_bisdifluoroarsanylthioether--furan 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: "7.2.08 fluorobromocyanoarsine ... furan" filename: 7.2.08_0.80_fluorobromocyanoarsine--furan 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: "7.2.09 fluoroarsine ... furan" filename: 7.2.09_0.80_fluoroarsine--furan 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: "7.2.10 tricyanoarsine ... furan" filename: 7.2.10_0.80_tricyanoarsine--furan 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: "7.2.11 perfluorodimethylcyanoarsine ... nitromethane" filename: 7.2.11_0.80_perfluorodimethylcyanoarsine--nitromethane 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: "7.2.12 bis(difluoroarsanyl)thioether ... nitromethane" filename: 7.2.12_0.80_bisdifluoroarsanylthioether--nitromethane 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: "7.2.13 fluorobromocyanoarsine ... nitromethane" filename: 7.2.13_0.80_fluorobromocyanoarsine--nitromethane 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: "7.2.14 fluoroarsine ... nitromethane" filename: 7.2.14_0.80_fluoroarsine--nitromethane 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: "7.2.15 tricyanoarsine ... nitromethane" filename: 7.2.15_0.80_tricyanoarsine--nitromethane 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: "7.2.16 perfluorodimethylcyanoarsine ... pyridine-N-oxide" filename: 7.2.16_0.80_perfluorodimethylcyanoarsine--pyridine-N-oxide 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: "7.2.17 bis(difluoroarsanyl)thioether ... pyridine-N-oxide" filename: 7.2.17_0.80_bisdifluoroarsanylthioether--pyridine-N-oxide 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: "7.2.18 fluorobromocyanoarsine ... pyridine-N-oxide" filename: 7.2.18_0.80_fluorobromocyanoarsine--pyridine-N-oxide 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: "7.2.19 fluoroarsine ... pyridine-N-oxide" filename: 7.2.19_0.80_fluoroarsine--pyridine-N-oxide 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: "7.2.20 tricyanoarsine ... pyridine-N-oxide" filename: 7.2.20_0.80_tricyanoarsine--pyridine-N-oxide 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 ] #=============================================================================== # Alternative data #=============================================================================== alternative_reference: # The following values are the components of the benchmark calculations # Calculated in Turbomole, with RI in correlation part, CP-corrected # HF energies "HF/aDZ": - [ 12.3050, 6.9851, 3.7577, 1.8427, 0.7358, 0.1177, -0.2100, -0.4426, -0.2990, -0.1083 ] - [ 17.6488, 10.8166, 6.3841, 3.5671, 1.8177, 0.7607, 0.1439, -0.4479, -0.3476, -0.1206 ] - [ 11.7112, 6.0662, 2.5050, 0.3740, -0.8183, -1.4205, -1.6674, -1.5262, -0.8865, -0.3211 ] - [ 10.7279, 5.5047, 2.3816, 0.5971, -0.3618, -0.8290, -1.0142, -0.9139, -0.4906, -0.1516 ] - [ 9.1806, 5.2249, 2.9227, 1.6095, 0.8766, 0.4775, 0.2666, 0.0857, 0.0815, 0.0605 ] - [ 9.5411, 5.2857, 2.8100, 1.4063, 0.6344, 0.2267, 0.0240, -0.1008, -0.0265, 0.0202 ] - [ 20.4619, 12.8516, 7.4417, 3.7153, 1.2514, -0.2941, -1.1947, -1.8604, -1.1862, -0.3549 ] - [ 12.8030, 7.7047, 4.5994, 2.7469, 1.6636, 1.0417, 0.6909, 0.3303, 0.2478, 0.1536 ] - [ 12.9924, 7.6768, 4.4145, 2.4641, 1.3309, 0.6937, 0.3496, 0.0606, 0.0907, 0.0941 ] - [ 17.6458, 9.3113, 3.9944, 0.6090, -1.4965, -2.7354, -3.3842, -3.4630, -2.0455, -0.5878 ] - [ 8.1713, 3.7254, 1.1751, -0.2160, -0.9189, -1.2259, -1.3133, -1.0955, -0.6185, -0.2249 ] - [ 15.2822, 8.4395, 4.0226, 1.2848, -0.3263, -1.2067, -1.6301, -1.6757, -0.9863, -0.3174 ] - [ 7.3004, 3.5218, 1.4190, 0.2994, -0.2600, -0.5092, -0.5930, -0.5009, -0.2622, -0.0847 ] - [ 6.8956, 3.7385, 1.9449, 0.9446, 0.4003, 0.1144, -0.0274, -0.1106, -0.0450, 0.0059 ] - [ 10.8297, 5.6795, 2.6018, 0.8417, -0.1095, -0.5812, -0.7789, -0.7343, -0.3895, -0.1160 ] - [ 6.0464, 2.6638, 0.7839, -0.2136, -0.7064, -0.9183, -0.9791, -0.8416, -0.5317, -0.2382 ] - [ 10.7344, 5.5905, 2.4631, 0.6421, -0.3623, -0.8730, -1.0955, -1.0622, -0.6544, -0.2603 ] - [ 10.0912, 4.5915, 1.3767, -0.4034, -1.3117, -1.7085, -1.8179, -1.5118, -0.8616, -0.3213 ] - [ 6.0993, 3.3984, 1.9353, 1.1653, 0.7739, 0.5838, 0.4970, 0.4435, 0.4206, 0.3017 ] - [ 15.3784, 7.8425, 2.9661, -0.0736, -1.8557, -2.7976, -3.1986, -2.9281, -1.6878, -0.5630 ] - [ 15.8842, 8.9020, 4.6684, 2.1749, 0.7598, -0.0035, -0.3834, -0.5689, -0.3074, -0.0825 ] - [ 13.7450, 7.9664, 4.5053, 2.4752, 1.3106, 0.6586, 0.3039, -0.0162, -0.0152, 0.0084 ] - [ 27.9656, 17.4105, 10.3425, 5.6158, 2.5102, 0.5313, -0.6714, -1.7843, -1.2125, -0.3384 ] - [ 12.3382, 6.8059, 3.4549, 1.4853, 0.3713, -0.2250, -0.5161, -0.6246, -0.3548, -0.1132 ] - [ 27.5661, 18.2308, 11.6178, 6.9433, 3.7028, 1.5220, 0.1119, -1.4644, -1.1826, -0.3590 ] - [ 5.0606, 2.6714, 1.3682, 0.6717, 0.3077, 0.1226, 0.0322, -0.0316, -0.0204, -0.0056 ] - [ 13.2432, 7.5823, 4.2117, 2.2529, 1.1420, 0.5282, 0.1994, -0.0826, -0.0644, -0.0193 ] - [ 16.3795, 9.6098, 5.4892, 3.0342, 1.6030, 0.7877, 0.3354, -0.0877, -0.0870, -0.0272 ] - [ 24.1183, 14.7376, 8.8120, 5.1334, 2.8928, 1.5560, 0.7764, -0.0365, -0.1087, -0.0349 ] - [ 18.4072, 11.0451, 6.2987, 3.3109, 1.4804, 0.3962, -0.2165, -0.7265, -0.4920, -0.1637 ] - [ 13.4305, 7.5320, 3.9409, 1.8050, 0.5716, -0.1117, -0.4655, -0.6683, -0.4261, -0.1534 ] - [ 13.2342, 8.0224, 4.8436, 2.9287, 1.7887, 1.1174, 0.7258, 0.2898, 0.1681, 0.0954 ] - [ 15.9523, 8.5934, 3.7689, 0.6796, -1.2104, -2.2804, -2.8026, -2.7524, -1.5667, -0.4545 ] - [ 10.7849, 5.8904, 2.9680, 1.2873, 0.3671, -0.1013, -0.3109, -0.3341, -0.1066, 0.0229 ] - [ 11.4295, 5.5615, 2.0042, -0.0485, -1.1483, -1.6639, -1.8360, -1.5439, -0.8132, -0.2470 ] - [ 11.3749, 6.3975, 3.4429, 1.7406, 0.7946, 0.2935, 0.0468, -0.0875, 0.0191, 0.0630 ] - [ 13.5548, 4.4355, -0.8462, -3.7771, -5.2544, -5.8364, -5.8779, -4.6628, -2.4133, -0.6617 ] - [ 14.6687, 8.3739, 4.4859, 2.1560, 0.8135, 0.0821, -0.2818, -0.4386, -0.1541, 0.0350 ] - [ 15.4985, 9.1429, 5.1930, 2.8019, 1.4000, 0.6112, 0.1927, -0.1044, 0.0337, 0.1082 ] - [ 13.5445, 6.6974, 2.4052, -0.1814, -1.6458, -2.3893, -2.6857, -2.4091, -1.3716, -0.4422 ] - [ 8.6835, 4.6947, 2.3659, 1.0472, 0.3311, -0.0331, -0.1967, -0.2166, -0.0292, 0.0744 ] - [ 8.4693, 3.4560, 0.5652, -1.0050, -1.7764, -2.0815, -2.1259, -1.6983, -0.9427, -0.3372 ] - [ 9.0045, 5.1695, 2.9060, 1.5975, 0.8601, 0.4592, 0.2527, 0.1112, 0.1658, 0.1555 ] - [ 10.8664, 5.4682, 2.2499, 0.4166, -0.5606, -1.0267, -1.1995, -1.0405, -0.5426, -0.1605 ] - [ 7.7829, 4.0916, 2.0104, 0.8707, 0.2707, -0.0268, -0.1591, -0.1881, -0.0690, 0.0065 ] - [ 8.6729, 4.3567, 1.9070, 0.5669, -0.1299, -0.4632, -0.5972, -0.5588, -0.3214, -0.1190 ] - [ 7.8280, 4.2582, 2.2320, 1.1077, 0.5013, 0.1870, 0.0342, -0.0528, 0.0072, 0.0366 ] - [ 10.7828, 5.3408, 2.0256, 0.0936, -0.9633, -1.4844, -1.6894, -1.5338, -0.9301, -0.3681 ] - [ 6.4957, 2.6270, 0.4569, -0.6935, -1.2494, -1.4698, -1.5084, -1.2459, -0.7671, -0.3369 ] - [ 10.1571, 2.7814, -1.5289, -3.9060, -5.0663, -5.4737, -5.4321, -4.2674, -2.3273, -0.7685 ] - [ 9.1925, 4.9201, 2.3971, 0.9636, 0.1928, -0.1857, -0.3399, -0.2852, -0.0115, 0.1172 ] - [ 9.1041, 3.2103, -0.1944, -2.0329, -2.9112, -3.2215, -3.2126, -2.5125, -1.3961, -0.5091 ] - [ 11.4914, 6.4709, 3.5348, 1.8658, 0.9500, 0.4715, 0.2398, 0.1187, 0.2054, 0.1853 ] - [ 22.7823, 11.8196, 5.1441, 1.1241, -1.2057, -2.4554, -3.0252, -2.8769, -1.5367, -0.3988 ] - [ 17.5896, 9.5903, 4.7254, 1.8585, 0.2419, -0.6097, -1.0065, -1.0622, -0.5506, -0.1488 ] - [ 22.9069, 13.0498, 6.7434, 2.6876, 0.1365, -1.3909, -2.2282, -2.6295, -1.5677, -0.4386 ] - [ 14.4118, 7.8026, 3.7441, 1.3363, -0.0260, -0.7424, -1.0721, -1.0874, -0.5914, -0.1843 ] - [ 13.2129, 7.8883, 4.6223, 2.6572, 1.5000, 0.8355, 0.4658, 0.1248, 0.1120, 0.0930 ] - [ 5.5673, 2.9829, 1.5497, 0.7692, 0.3534, 0.1385, 0.0322, -0.0420, -0.0255, -0.0069 ] - [ 14.4777, 8.3126, 4.6117, 2.4455, 1.2110, 0.5281, 0.1639, -0.1366, -0.0905, -0.0256 ] - [ 9.5434, 5.1612, 2.6944, 1.3354, 0.6041, 0.2217, 0.0297, -0.1061, -0.0688, -0.0243 ] - [ 17.9952, 10.5637, 6.0059, 3.2754, 1.6799, 0.7735, 0.2760, -0.1650, -0.1256, -0.0364 ] - [ 10.6669, 5.8340, 3.0852, 1.5521, 0.7153, 0.2702, 0.0419, -0.1310, -0.0901, -0.0329 ] - [ 26.1944, 15.9020, 9.4171, 5.3950, 2.9501, 1.4995, 0.6639, -0.1617, -0.1697, -0.0479 ] - [ 13.4612, 7.5436, 4.1123, 2.1574, 1.0646, 0.4668, 0.1487, -0.1218, -0.0983, -0.0386 ] - [ 17.2602, 9.6390, 4.9632, 2.1704, 0.5589, -0.3261, -0.7743, -0.9850, -0.6065, -0.2112 ] - [ 17.2084, 10.2827, 6.0228, 3.4488, 1.9230, 1.0381, 0.5382, 0.0512, 0.0195, 0.0434 ] - [ 20.5495, 12.0782, 6.6884, 3.3466, 1.3384, 0.1798, -0.4505, -0.9006, -0.5736, -0.1873 ] - [ 12.4368, 5.8776, 1.7272, -0.7776, -2.1820, -2.8721, -3.1166, -2.7092, -1.5696, -0.5660 ] - [ 9.8676, 4.9923, 2.1466, 0.5669, -0.2472, -0.6154, -0.7352, -0.5597, -0.1670, 0.0603 ] - [ 13.9792, 6.4796, 1.9354, -0.6991, -2.1168, -2.7762, -2.9791, -2.4723, -1.3041, -0.3927 ] - [ 15.4884, 8.7868, 4.6396, 2.1521, 0.7216, -0.0519, -0.4295, -0.5594, -0.2194, 0.0121 ] - [ 18.2647, 9.2118, 3.6183, 0.2155, -1.7717, -2.8401, -3.3183, -3.0873, -1.7062, -0.4871 ] - [ 14.5000, 7.8971, 3.8460, 1.4477, 0.0984, -0.6016, -0.9130, -0.8850, -0.3946, -0.0540 ] - [ 18.3621, 6.9181, 0.3527, -3.2518, -5.0609, -5.7902, -5.8833, -4.6432, -2.3680, -0.6445 ] - [ 18.8140, 10.3860, 5.1915, 2.0743, 0.2807, -0.6826, -1.1380, -1.1871, -0.5457, -0.0680 ] - [ 12.2042, 6.7352, 3.4506, 1.5391, 0.4738, -0.0824, -0.3408, -0.3886, -0.0959, 0.0836 ] - [ 13.5949, 6.2045, 1.7050, -0.9391, -2.3916, -3.0897, -3.3245, -2.8536, -1.6017, -0.5177 ] - [ 11.5605, 6.0333, 2.7425, 0.8566, -0.1645, -0.6673, -0.8696, -0.7666, -0.3158, -0.0066 ] - [ 10.0165, 4.5986, 1.4883, -0.2085, -1.0597, -1.4212, -1.5118, -1.2083, -0.6272, -0.1986 ] - [ 10.5220, 5.6893, 2.8865, 1.3111, 0.4610, 0.0284, -0.1706, -0.2304, -0.0706, 0.0237 ] - [ 12.1330, 6.0972, 2.4918, 0.4239, -0.6884, -1.2235, -1.4237, -1.2383, -0.6471, -0.1893 ] - [ 10.1285, 5.3257, 2.5508, 1.0057, 0.1887, -0.2098, -0.3759, -0.3572, -0.1316, 0.0033 ] - [ 8.6782, 3.5272, 0.5526, -1.0735, -1.8837, -2.2168, -2.2826, -1.8996, -1.1674, -0.5082 ] - [ 11.1126, 6.1455, 3.1504, 1.3872, 0.3821, -0.1638, -0.4370, -0.5596, -0.3214, -0.1014 ] - [ 11.8687, 5.7971, 2.1014, -0.0600, -1.2465, -1.8308, -2.0568, -1.8542, -1.1236, -0.4418 ] - [ 10.7486, 5.7824, 2.8032, 1.0653, 0.0900, -0.4253, -0.6693, -0.7204, -0.4091, -0.1286 ] - [ 9.3826, 1.9453, -2.2406, -4.4276, -5.4000, -5.6527, -5.4989, -4.2066, -2.3286, -0.8453 ] - [ 13.6017, 7.1327, 3.2935, 1.1011, -0.0784, -0.6516, -0.8751, -0.7337, -0.2217, 0.0800 ] - [ 11.5818, 3.7618, -0.8197, -3.4088, -4.7525, -5.3152, -5.3960, -4.4065, -2.4381, -0.7697 ] - [ 11.6845, 5.8690, 2.3792, 0.3733, -0.7013, -1.2068, -1.3781, -1.1067, -0.4363, 0.0003 ] - [ 22.2711, 11.6944, 5.3096, 1.5709, -0.5141, -1.5838, -2.0460, -1.9145, -0.9809, -0.2694 ] - [ 21.8484, 12.6073, 6.9560, 3.5797, 1.6234, 0.5363, -0.0314, -0.4082, -0.1831, -0.0072 ] - [ 26.7295, 13.6508, 5.8594, 1.2935, -1.2754, -2.6067, -3.1811, -2.9257, -1.5026, -0.3855 ] - 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[ 28.0053, 16.7288, 9.7166, 5.4248, 2.8589, 1.3697, 0.5364, -0.2279, -0.1871, -0.0522 ] - [ 6.5035, 2.8444, 0.7899, -0.2968, -0.8209, -1.0304, -1.0724, -0.8642, -0.4955, -0.1980 ] - [ 7.1740, 2.5923, -0.2256, -1.8642, -2.7401, -3.1394, -3.2523, -2.8791, -1.9559, -0.9497 ] - [ 9.4232, 4.1538, 0.7720, -1.2724, -2.4056, -2.9448, -3.1155, -2.6972, -1.6486, -0.6753 ] - [ 10.0253, 5.2638, 2.4371, 0.8274, -0.0404, -0.4706, -0.6520, -0.6218, -0.3248, -0.0933 ] - [ 13.2787, 6.4090, 2.4875, 0.3514, -0.7360, -1.2263, -1.3885, -1.1613, -0.5959, -0.1741 ] - [ 9.7775, 5.1678, 2.4544, 0.9184, 0.0924, -0.3188, -0.4957, -0.4877, -0.2374, -0.0532 ] - [ 13.1619, 7.0742, 3.0708, 0.5384, -0.9812, -1.8242, -2.2312, -2.2365, -1.4304, -0.5463 ] - [ 10.9630, 5.5925, 2.2456, 0.2402, -0.8986, -1.4923, -1.7531, -1.6679, -1.0242, -0.3789 ] - [ 17.8872, 9.8341, 4.4874, 0.9842, -1.2419, -2.5777, -3.2968, -3.4844, -2.1375, -0.6700 ] - [ 10.8142, 5.7221, 2.6264, 0.8041, -0.2253, -0.7716, -1.0302, -1.0675, -0.6663, -0.2323 ] - 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[ 9.8806, ~, ~, ~, -4.2652, ~, ~, ~, ~, ~ ] - [ 9.1954, ~, ~, ~, 0.2944, ~, ~, ~, ~, ~ ] - [ 9.2722, ~, ~, ~, -2.5629, ~, ~, ~, ~, ~ ] - [ 11.6483, ~, ~, ~, 1.0822, ~, ~, ~, ~, ~ ] - [ 20.7196, ~, ~, ~, -0.8553, ~, ~, ~, ~, ~ ] - [ 17.4502, ~, ~, ~, 0.4813, ~, ~, ~, ~, ~ ] - [ 20.2564, ~, ~, ~, 0.1938, ~, ~, ~, ~, ~ ] - [ 14.2276, ~, ~, ~, 0.1585, ~, ~, ~, ~, ~ ] - [ 13.0428, ~, ~, ~, 1.5803, ~, ~, ~, ~, ~ ] - [ 5.7525, ~, ~, ~, 0.4359, ~, ~, ~, ~, ~ ] - [ 13.7313, ~, ~, ~, 1.2653, ~, ~, ~, ~, ~ ] - [ 9.2810, ~, ~, ~, 0.6715, ~, ~, ~, ~, ~ ] - [ 17.1687, ~, ~, ~, 1.7068, ~, ~, ~, ~, ~ ] - [ 10.3990, ~, ~, ~, 0.7709, ~, ~, ~, ~, ~ ] - [ 24.3969, ~, ~, ~, 2.8388, ~, ~, ~, ~, ~ ] - [ 12.9974, ~, ~, ~, 1.1151, ~, ~, ~, ~, ~ ] - [ 17.1773, ~, ~, ~, 0.7993, ~, ~, ~, ~, ~ ] - [ 17.0596, ~, ~, ~, 2.0368, ~, ~, ~, ~, ~ ] - [ 20.7055, ~, ~, ~, 1.8067, ~, ~, ~, ~, ~ ] - [ 12.2288, ~, ~, ~, -1.5934, ~, ~, ~, ~, ~ ] - [ 9.6857, ~, ~, ~, -0.1457, ~, ~, ~, ~, ~ ] - [ 13.5482, ~, ~, ~, -1.8420, ~, ~, ~, ~, ~ ] - [ 15.1712, ~, ~, ~, 0.8660, ~, ~, ~, ~, ~ ] - [ 17.4372, ~, ~, ~, -1.1089, ~, ~, ~, ~, ~ ] - [ 14.2132, ~, ~, ~, 0.2443, ~, ~, ~, ~, ~ ] - [ 17.7328, ~, ~, ~, -3.9315, ~, ~, ~, ~, ~ ] - [ 18.5425, ~, ~, ~, 0.5613, ~, ~, ~, ~, ~ ] - [ 12.1246, ~, ~, ~, 0.6057, ~, ~, ~, ~, ~ ] - [ 13.5914, ~, ~, ~, -1.6758, ~, ~, ~, ~, ~ ] - [ 11.4659, ~, ~, ~, -0.0296, ~, ~, ~, ~, ~ ] - [ 9.9200, ~, ~, ~, -0.9029, ~, ~, ~, ~, ~ ] - [ 10.4471, ~, ~, ~, 0.5413, ~, ~, ~, ~, ~ ] - [ 12.3163, ~, ~, ~, -0.2762, ~, ~, ~, ~, ~ ] - [ 10.0152, ~, ~, ~, 0.2591, ~, ~, ~, ~, ~ ] - [ 8.8515, ~, ~, ~, -1.6137, ~, ~, ~, ~, ~ ] - [ 11.0802, ~, ~, ~, 0.4499, ~, ~, ~, ~, ~ ] - [ 12.3220, ~, ~, ~, -0.6526, ~, ~, ~, ~, ~ ] - [ 10.7254, ~, ~, ~, 0.1665, ~, ~, ~, ~, ~ ] - [ 8.9442, ~, ~, ~, -5.0025, ~, ~, ~, ~, ~ ] - [ 13.4304, ~, ~, ~, 0.1161, ~, ~, ~, ~, ~ ] - [ 10.7739, ~, ~, ~, -4.0352, ~, ~, ~, ~, ~ ] - [ 11.3250, ~, ~, ~, -0.6112, ~, ~, ~, ~, ~ ] - [ 21.4519, ~, ~, ~, -0.2258, ~, ~, ~, ~, ~ ] - [ 21.2535, ~, ~, ~, 1.7742, ~, ~, ~, ~, ~ ] - [ 24.7522, ~, ~, ~, -0.6974, ~, ~, ~, ~, ~ ] - [ 18.2909, ~, ~, ~, -0.3061, ~, ~, ~, ~, ~ ] - [ 17.9317, ~, ~, ~, 1.8009, ~, ~, ~, ~, ~ ] - [ 24.3500, ~, ~, ~, 0.2941, ~, ~, ~, ~, ~ ] - [ 5.6560, ~, ~, ~, 0.3763, ~, ~, ~, ~, ~ ] - [ 11.9009, ~, ~, ~, 0.8346, ~, ~, ~, ~, ~ ] - [ 11.4707, ~, ~, ~, 1.0866, ~, ~, ~, ~, ~ ] - [ 15.3433, ~, ~, ~, 1.4295, ~, ~, ~, ~, ~ ] - [ 13.5190, ~, ~, ~, 0.9393, ~, ~, ~, ~, ~ ] - [ 26.2827, ~, ~, ~, 2.1970, ~, ~, ~, ~, ~ ] - [ 18.8148, ~, ~, ~, 1.8275, ~, ~, ~, ~, ~ ] - [ 17.1298, ~, ~, ~, 1.3575, ~, ~, ~, ~, ~ ] - [ 15.6034, ~, ~, ~, 1.6340, ~, ~, ~, ~, ~ ] - [ 25.7727, ~, ~, ~, 2.7803, ~, ~, ~, ~, ~ ] - [ 6.0843, ~, ~, ~, -0.8832, ~, ~, ~, ~, ~ ] - [ 6.5804, ~, ~, ~, -2.6928, ~, ~, ~, ~, ~ ] - [ 8.2910, ~, ~, ~, -2.4324, ~, ~, ~, ~, ~ ] - [ 9.4853, ~, ~, ~, -0.0801, ~, ~, ~, ~, ~ ] - [ 13.1268, ~, ~, ~, -0.5879, ~, ~, ~, ~, ~ ] - [ 9.3936, ~, ~, ~, 0.0942, ~, ~, ~, ~, ~ ] - [ 11.9805, ~, ~, ~, -0.9855, ~, ~, ~, ~, ~ ] - [ 10.5522, ~, ~, ~, -0.8458, ~, ~, ~, ~, ~ ] - [ 14.5808, ~, ~, ~, -1.7350, ~, ~, ~, ~, ~ ] - [ 10.2805, ~, ~, ~, -0.2195, ~, ~, ~, ~, ~ ] - [ 15.2757, ~, ~, ~, 0.3592, ~, ~, ~, ~, ~ ] - [ 17.8353, ~, ~, ~, 0.2095, ~, ~, ~, ~, ~ ] - [ 14.7568, ~, ~, ~, -0.0970, ~, ~, ~, ~, ~ ] - [ 12.3939, ~, ~, ~, -5.6556, ~, ~, ~, ~, ~ ] - [ 15.8917, ~, ~, ~, 0.5000, ~, ~, ~, ~, ~ ] - [ 15.2302, ~, ~, ~, 0.5476, ~, ~, ~, ~, ~ ] - [ 7.4357, ~, ~, ~, -0.5871, ~, ~, ~, ~, ~ ] - [ 7.2653, ~, ~, ~, -0.1162, ~, ~, ~, ~, ~ ] - [ 7.7103, ~, ~, ~, -2.9151, ~, ~, ~, ~, ~ ] - [ 10.0259, ~, ~, ~, -2.7970, ~, ~, ~, ~, ~ ] - [ 7.1702, ~, ~, ~, -0.0028, ~, ~, ~, ~, ~ ] - [ 15.4867, ~, ~, ~, 1.1552, ~, ~, ~, ~, ~ ] - [ 7.2469, ~, ~, ~, 0.0945, ~, ~, ~, ~, ~ ] - [ 8.9451, ~, ~, ~, -1.0535, ~, ~, ~, ~, ~ ] - [ 9.2573, ~, ~, ~, -1.6130, ~, ~, ~, ~, ~ ] - [ 7.2554, ~, ~, ~, -1.1309, ~, ~, ~, ~, ~ ] - [ 10.8509, ~, ~, ~, -2.1256, ~, ~, ~, ~, ~ ] - [ 10.3739, ~, ~, ~, 0.0070, ~, ~, ~, ~, ~ ] - [ 7.3926, ~, ~, ~, -3.9057, ~, ~, ~, ~, ~ ] - [ 5.7482, ~, ~, ~, -6.7828, ~, ~, ~, ~, ~ ] - [ 8.4365, ~, ~, ~, -1.9733, ~, ~, ~, ~, ~ ] - [ 6.6599, ~, ~, ~, -1.4983, ~, ~, ~, ~, ~ ] - [ 11.3396, ~, ~, ~, -2.4180, ~, ~, ~, ~, ~ ] - [ 6.4693, ~, ~, ~, -0.8210, ~, ~, ~, ~, ~ ] - [ 7.1169, ~, ~, ~, -3.4531, ~, ~, ~, ~, ~ ] - [ 6.5020, ~, ~, ~, -2.9128, ~, ~, ~, ~, ~ ] - [ 8.0126, ~, ~, ~, -5.0350, ~, ~, ~, ~, ~ ] - [ 6.2107, ~, ~, ~, -1.5683, ~, ~, ~, ~, ~ ] - [ 9.8977, ~, ~, ~, -0.8582, ~, ~, ~, ~, ~ ] - [ 14.7560, ~, ~, ~, -1.3778, ~, ~, ~, ~, ~ ] - [ 9.9839, ~, ~, ~, -0.4559, ~, ~, ~, ~, ~ ] - [ 12.2984, ~, ~, ~, -2.1866, ~, ~, ~, ~, ~ ] - [ 11.0534, ~, ~, ~, -1.3897, ~, ~, ~, ~, ~ ] - [ 14.7135, ~, ~, ~, -6.4798, ~, ~, ~, ~, ~ ] - [ 10.8089, ~, ~, ~, -0.7382, ~, ~, ~, ~, ~ ] - [ 10.8436, ~, ~, ~, -0.3542, ~, ~, ~, ~, ~ ] - [ 16.0614, ~, ~, ~, -0.8745, ~, ~, ~, ~, ~ ] - [ 12.5642, ~, ~, ~, -0.1375, ~, ~, ~, ~, ~ ] - [ 17.3586, ~, ~, ~, -1.7478, ~, ~, ~, ~, ~ ] - [ 16.0349, ~, ~, ~, -0.8504, ~, ~, ~, ~, ~ ] - [ 10.3697, ~, ~, ~, -11.8310, ~, ~, ~, ~, ~ ] - [ 16.4716, ~, ~, ~, 0.3093, ~, ~, ~, ~, ~ ] - [ 16.4780, ~, ~, ~, 0.3432, ~, ~, ~, ~, ~ ] - [ 7.9027, ~, ~, ~, -1.3322, ~, ~, ~, ~, ~ ] - [ 7.8160, ~, ~, ~, -0.7179, ~, ~, ~, ~, ~ ] - [ 8.1305, ~, ~, ~, -3.8007, ~, ~, ~, ~, ~ ] - [ 7.2332, ~, ~, ~, -3.2346, ~, ~, ~, ~, ~ ] - [ 8.2297, ~, ~, ~, -6.9669, ~, ~, ~, ~, ~ ] - [ 7.7337, ~, ~, ~, -1.4601, ~, ~, ~, ~, ~ ] - [ 7.5589, ~, ~, ~, -0.4580, ~, ~, ~, ~, ~ ] - [ 10.8152, ~, ~, ~, -1.0698, ~, ~, ~, ~, ~ ] - [ 7.7148, ~, ~, ~, -0.2267, ~, ~, ~, ~, ~ ] - [ 13.6134, ~, ~, ~, -0.7365, ~, ~, ~, ~, ~ ] - [ 14.3809, ~, ~, ~, -0.1214, ~, ~, ~, ~, ~ ] - [ 8.7853, ~, ~, ~, -2.6655, ~, ~, ~, ~, ~ ] - [ 8.0978, ~, ~, ~, -0.5301, ~, ~, ~, ~, ~ ] - [ 6.5153, ~, ~, ~, -0.7901, ~, ~, ~, ~, ~ ] - [ 10.8761, ~, ~, ~, -2.8161, ~, ~, ~, ~, ~ ] - [ 10.3481, ~, ~, ~, -3.5973, ~, ~, ~, ~, ~ ] - [ 8.8362, ~, ~, ~, -2.0712, ~, ~, ~, ~, ~ ] - [ 9.7362, ~, ~, ~, -4.4588, ~, ~, ~, ~, ~ ] - [ 9.4515, ~, ~, ~, -1.1933, ~, ~, ~, ~, ~ ] - [ 6.5597, ~, ~, ~, -5.2250, ~, ~, ~, ~, ~ ] - [ 16.3139, ~, ~, ~, -0.5134, ~, ~, ~, ~, ~ ] - [ 7.5467, ~, ~, ~, -3.3609, ~, ~, ~, ~, ~ ] - [ 7.4742, ~, ~, ~, -1.8091, ~, ~, ~, ~, ~ ] - [ 14.0140, ~, ~, ~, -2.6020, ~, ~, ~, ~, ~ ] - [ 9.2260, ~, ~, ~, -1.9850, ~, ~, ~, ~, ~ ] - [ 13.3295, ~, ~, ~, -3.8649, ~, ~, ~, ~, ~ ] - [ 14.3409, ~, ~, ~, -0.6817, ~, ~, ~, ~, ~ ] - [ 10.7394, ~, ~, ~, -0.7227, ~, ~, ~, ~, ~ ] - [ 14.2469, ~, ~, ~, -2.0109, ~, ~, ~, ~, ~ ] - [ 12.4538, ~, ~, ~, -1.4993, ~, ~, ~, ~, ~ ] - [ 16.2897, ~, ~, ~, -3.2394, ~, ~, ~, ~, ~ ] - [ 22.0110, ~, ~, ~, 0.3536, ~, ~, ~, ~, ~ ] - [ 13.0429, ~, ~, ~, -1.8264, ~, ~, ~, ~, ~ ] - [ 13.3038, ~, ~, ~, -4.4442, ~, ~, ~, ~, ~ ] - [ 15.1353, ~, ~, ~, -2.2328, ~, ~, ~, ~, ~ ] - [ 17.9811, ~, ~, ~, -4.6717, ~, ~, ~, ~, ~ ] - [ 9.8839, ~, ~, ~, -2.3730, ~, ~, ~, ~, ~ ] - [ 8.0846, ~, ~, ~, -1.9079, ~, ~, ~, ~, ~ ] - [ 9.1876, ~, ~, ~, -3.6176, ~, ~, ~, ~, ~ ] - [ 9.3418, ~, ~, ~, -2.4849, ~, ~, ~, ~, ~ ] - [ 10.0451, ~, ~, ~, -5.9396, ~, ~, ~, ~, ~ ] - [ 13.0757, ~, ~, ~, 0.6386, ~, ~, ~, ~, ~ ] - [ 8.7209, ~, ~, ~, -0.3550, ~, ~, ~, ~, ~ ] - [ 11.2787, ~, ~, ~, -1.0894, ~, ~, ~, ~, ~ ] - [ 9.7003, ~, ~, ~, -0.8767, ~, ~, ~, ~, ~ ] - [ 12.3387, ~, ~, ~, -1.7608, ~, ~, ~, ~, ~ ] - [ 8.4352, ~, ~, ~, -1.2421, ~, ~, ~, ~, ~ ] - [ 8.8239, ~, ~, ~, -1.5142, ~, ~, ~, ~, ~ ] - [ 12.8525, ~, ~, ~, -2.2972, ~, ~, ~, ~, ~ ] - [ 9.9507, ~, ~, ~, -1.1423, ~, ~, ~, ~, ~ ] - [ 11.0304, ~, ~, ~, -3.6040, ~, ~, ~, ~, ~ ] - [ 4.1003, ~, ~, ~, -5.5433, ~, ~, ~, ~, ~ ] - [ 2.0521, ~, ~, ~, -10.1670, ~, ~, ~, ~, ~ ] - [ 6.5722, ~, ~, ~, -4.7801, ~, ~, ~, ~, ~ ] - [ 6.0055, ~, ~, ~, -12.5990, ~, ~, ~, ~, ~ ] - [ 6.5716, ~, ~, ~, -3.6366, ~, ~, ~, ~, ~ ] - [ 9.6758, ~, ~, ~, -3.1705, ~, ~, ~, ~, ~ ] - [ 12.8618, ~, ~, ~, -4.4682, ~, ~, ~, ~, ~ ] - [ 8.0086, ~, ~, ~, -3.6683, ~, ~, ~, ~, ~ ] - [ 12.1258, ~, ~, ~, -5.9161, ~, ~, ~, ~, ~ ] - [ 13.5332, ~, ~, ~, -2.6176, ~, ~, ~, ~, ~ ] - [ 10.4391, ~, ~, ~, -3.0885, ~, ~, ~, ~, ~ ] - [ 11.5160, ~, ~, ~, -4.6535, ~, ~, ~, ~, ~ ] - [ 11.6030, ~, ~, ~, -3.4200, ~, ~, ~, ~, ~ ] - [ 14.1452, ~, ~, ~, -5.3924, ~, ~, ~, ~, ~ ] - [ 20.3713, ~, ~, ~, -2.0857, ~, ~, ~, ~, ~ ] - [ 12.3969, ~, ~, ~, -6.0845, ~, ~, ~, ~, ~ ] - [ 12.6643, ~, ~, ~, -7.9420, ~, ~, ~, ~, ~ ] - [ 14.3125, ~, ~, ~, -4.8319, ~, ~, ~, ~, ~ ] - [ 16.2142, ~, ~, ~, -7.5666, ~, ~, ~, ~, ~ ] - [ 8.7656, ~, ~, ~, -4.6152, ~, ~, ~, ~, ~ ] - [ 6.5686, ~, ~, ~, -5.0044, ~, ~, ~, ~, ~ ] - [ 7.1313, ~, ~, ~, -6.8094, ~, ~, ~, ~, ~ ] - [ 8.5564, ~, ~, ~, -3.7584, ~, ~, ~, ~, ~ ] - [ 8.1026, ~, ~, ~, -8.5950, ~, ~, ~, ~, ~ ] - [ 10.6427, ~, ~, ~, -0.8487, ~, ~, ~, ~, ~ ] - [ 9.2185, ~, ~, ~, -1.2990, ~, ~, ~, ~, ~ ] - [ 10.8502, ~, ~, ~, -1.9193, ~, ~, ~, ~, ~ ] - [ 9.2989, ~, ~, ~, -1.6430, ~, ~, ~, ~, ~ ] - [ 14.0760, ~, ~, ~, -1.7388, ~, ~, ~, ~, ~ ] - [ 10.4920, ~, ~, ~, -2.1661, ~, ~, ~, ~, ~ ] - [ 8.0171, ~, ~, ~, -4.1901, ~, ~, ~, ~, ~ ] - [ 11.9575, ~, ~, ~, -3.7159, ~, ~, ~, ~, ~ ] - [ 7.5058, ~, ~, ~, -2.3894, ~, ~, ~, ~, ~ ] - [ 12.1772, ~, ~, ~, -4.4575, ~, ~, ~, ~, ~ ] - [ 6.2731, ~, ~, ~, -9.8975, ~, ~, ~, ~, ~ ] - [ -0.9344, ~, ~, ~, -13.4962, ~, ~, ~, ~, ~ ] - [ -0.5158, ~, ~, ~, -16.3934, ~, ~, ~, ~, ~ ] - [ 5.3464, ~, ~, ~, -6.8622, ~, ~, ~, ~, ~ ] - [ 2.9198, ~, ~, ~, -16.9856, ~, ~, ~, ~, ~ ] # MP2 correlation energies "corr_MP2/aDZ": - [ -9.0828, -7.0979, -5.5394, -4.3207, -3.3708, -2.6322, -2.0590, -1.0053, -0.3347, -0.0508 ] - [ -13.3210, -10.6096, -8.4241, -6.6813, -5.3001, -4.2092, -3.3491, -1.7174, -0.6216, -0.1192 ] - [ -7.3680, -5.6825, -4.3886, -3.4070, -2.6618, -2.0924, -1.6542, -0.8427, -0.3023, -0.0547 ] - [ -5.8300, -4.5503, -3.5741, -2.8275, -2.2515, -1.8026, -1.4498, -0.7727, -0.2972, -0.0610 ] - [ -5.6713, -4.3900, -3.4195, -2.6775, -2.1057, -1.6628, -1.3188, -0.6787, -0.2539, -0.0543 ] - [ -6.1572, -4.8088, -3.7819, -2.9917, -2.3783, -1.8991, -1.5232, -0.8102, -0.3200, -0.0750 ] - [ -15.5377, -13.4179, -11.1400, -9.0474, -7.2744, -5.8338, -4.6866, -2.4974, -0.9772, -0.2195 ] - [ -7.9828, -6.2562, -4.9338, -3.9155, -3.1258, -2.5094, -2.0255, -1.0997, -0.4419, -0.1056 ] - [ -8.3641, -6.6019, -5.2425, -4.1902, -3.3703, -2.7270, -2.2192, -1.2366, -0.5174, -0.1300 ] - [ -16.9780, -17.7778, -17.2283, -15.7241, -13.7442, -11.6673, -9.7229, -5.3839, -2.0622, -0.4254 ] - [ -3.5805, -2.8451, -2.2704, -1.8172, -1.4563, -1.1668, -0.9343, -0.4780, -0.1543, -0.0067 ] - [ -8.2382, -6.7705, -5.4725, -4.4039, -3.5485, -2.8686, -2.3278, -1.2716, -0.5001, -0.1002 ] - [ -3.5712, -2.8252, -2.2416, -1.7826, -1.4199, -1.1328, -0.9056, -0.4722, -0.1744, -0.0308 ] - [ -4.4661, -3.5283, -2.7982, -2.2266, -1.7778, -1.4251, -1.1478, -0.6209, -0.2543, -0.0662 ] - [ -6.2230, -4.9302, -3.9023, -3.0981, -2.4699, -1.9777, -1.5906, -0.8511, -0.3341, -0.0733 ] - [ -2.9614, -2.2913, -1.7807, -1.3860, -1.0779, -0.8365, -0.6472, -0.2915, -0.0598, 0.0261 ] - [ -6.1768, -4.7836, -3.7134, -2.8985, -2.2757, -1.7959, -1.4239, -0.7273, -0.2563, -0.0388 ] - [ -5.3849, -4.3713, -3.5228, -2.8298, -2.2692, -1.8176, -1.4545, -0.7438, -0.2436, -0.0143 ] - [ -3.6692, -2.9516, -2.3947, -1.9587, -1.6153, -1.3439, -1.1285, -0.7082, -0.3862, -0.1678 ] - [ -8.4111, -8.0233, -7.0889, -6.0026, -4.9698, -4.0689, -3.3148, -1.7905, -0.6808, -0.1322 ] - [ -8.5005, -6.7000, -5.2786, -4.1600, -3.2803, -2.5886, -2.0448, -1.0197, -0.3478, -0.0609 ] - [ -8.2346, -6.4012, -4.9816, -3.8810, -3.0270, -2.3643, -1.8502, -0.9042, -0.3064, -0.0559 ] - [ -16.8964, -16.6100, -15.2351, -13.2884, -11.2033, -9.2440, -7.5318, -3.9737, -1.4125, -0.2518 ] - [ -6.1579, -4.7816, -3.7207, -2.9019, -2.2677, -1.7748, -1.3907, -0.6740, -0.2133, -0.0252 ] - [ -15.8940, -15.2769, -13.7957, -11.9079, -9.9783, -8.2128, -6.6937, -3.5687, -1.2966, -0.2270 ] - [ -2.4148, -1.8353, -1.4056, -1.0825, -0.8376, -0.6512, -0.5090, -0.2533, -0.0924, -0.0190 ] - [ -6.6132, -5.0826, -3.9226, -3.0390, -2.3627, -1.8432, -1.4433, -0.7136, -0.2532, -0.0504 ] - [ -8.6559, -6.6324, -5.0999, -3.9403, -3.0594, -2.3870, -1.8712, -0.9304, -0.3311, -0.0661 ] - [ -12.4911, -9.6411, -7.4205, -5.7236, -4.4342, -3.4536, -2.7052, -1.3466, -0.4787, -0.0954 ] - [ -15.6748, -12.7016, -10.2054, -8.1609, -6.5118, -5.1939, -4.1467, -2.1428, -0.7786, -0.1477 ] - [ -10.4423, -8.2113, -6.4394, -5.0415, -3.9442, -3.0859, -2.4166, -1.1767, -0.3831, -0.0522 ] - [ -10.4665, -8.1864, -6.4133, -5.0371, -3.9697, -3.1415, -2.4981, -1.3008, -0.5017, -0.1173 ] - [ -15.2587, -13.8902, -12.0699, -10.1492, -8.3612, -6.8120, -5.5246, -2.9698, -1.1583, -0.2571 ] - [ -7.4297, -5.8423, -4.6112, -3.6604, -2.9238, -2.3495, -1.8988, -1.0358, -0.4242, -0.1047 ] - [ -7.1748, -5.7863, -4.6323, -3.7043, -2.9679, -2.3855, -1.9240, -1.0295, -0.3901, -0.0753 ] - [ -7.7020, -6.0072, -4.7043, -3.7032, -2.9311, -2.3324, -1.8658, -0.9862, -0.3841, -0.0876 ] - [ -16.1305, -16.6314, -16.1488, -14.8835, -13.1665, -11.3037, -9.5076, -5.3469, -2.0534, -0.4150 ] - [ -10.8680, -8.7865, -7.0725, -5.6950, -4.5981, -3.7261, -3.0320, -1.6788, -0.6907, -0.1657 ] - [ -10.9686, -8.7797, -7.0055, -5.5981, -4.4900, -3.6180, -2.9298, -1.6033, -0.6488, -0.1521 ] - [ -8.3594, -7.3194, -6.1595, -5.0747, -4.1411, -3.3693, -2.7424, -1.4969, -0.5779, -0.1098 ] - [ -5.4152, -4.3793, -3.5521, -2.8909, -2.3606, -1.9338, -1.5896, -0.9056, -0.3952, -0.1136 ] - [ -3.8700, -3.1685, -2.5664, -2.0684, -1.6620, -1.3314, -1.0630, -0.5287, -0.1493, 0.0116 ] - [ -5.5258, -4.4318, -3.5712, -2.8915, -2.3514, -1.9204, -1.5751, -0.8952, -0.3924, -0.1161 ] - [ -7.0320, -5.7256, -4.5972, -3.6761, -2.9427, -2.3633, -1.9058, -1.0257, -0.4021, -0.0873 ] - [ -5.1007, -4.0501, -3.2237, -2.5736, -2.0614, -1.6574, -1.3387, -0.7298, -0.3025, -0.0797 ] - [ -5.4870, -4.4427, -3.5796, -2.8767, -2.3085, -1.8505, -1.4833, -0.7695, -0.2733, -0.0421 ] - [ -5.0964, -4.0077, -3.1626, -2.5052, -1.9923, -1.5913, -1.2774, -0.6848, -0.2779, -0.0722 ] - [ -7.2382, -5.7843, -4.5656, -3.5913, -2.8285, -2.2345, -1.7713, -0.8988, -0.3068, -0.0398 ] - [ -3.4895, -2.7265, -2.1249, -1.6522, -1.2800, -0.9864, -0.7549, -0.3184, -0.0393, 0.0513 ] - [ -6.3641, -6.9069, -6.6442, -5.9500, -5.1035, -4.2679, -3.5191, -1.9145, -0.7057, -0.1210 ] - [ -6.0302, -4.9667, -4.0940, -3.3843, -2.8070, -2.3365, -1.9520, -1.1676, -0.5487, -0.1768 ] - [ -4.5588, -3.9483, -3.2970, -2.6976, -2.1804, -1.7471, -1.3917, -0.6780, -0.1742, 0.0314 ] - [ -8.6501, -7.0697, -5.7670, -4.7075, -3.8508, -3.1600, -2.6034, -1.5009, -0.6755, -0.2020 ] - [ -15.2744, -15.0911, -14.1073, -12.5800, -10.8235, -9.0798, -7.4902, -4.0211, -1.4314, -0.2523 ] - [ -9.8789, -8.0003, -6.4194, -5.1244, -4.0792, -3.2425, -2.5759, -1.2958, -0.4352, -0.0703 ] - [ -14.3455, -13.8648, -12.8245, -11.3877, -9.7962, -8.2400, -6.8285, -3.7307, -1.3538, -0.2292 ] - [ -7.4674, -5.9600, -4.7320, -3.7476, -2.9637, -2.3411, -1.8474, -0.9032, -0.2755, -0.0247 ] - [ -8.2639, -6.4637, -5.0736, -3.9972, -3.1607, -2.5085, -1.9988, -1.0402, -0.3988, -0.0980 ] - [ -2.8765, -2.1737, -1.6583, -1.2748, -0.9861, -0.7669, -0.5998, -0.2983, -0.1081, -0.0222 ] - [ -7.7701, -6.0523, -4.7151, -3.6801, -2.8789, -2.2581, -1.7765, -0.8860, -0.3135, -0.0623 ] - [ -4.9585, -3.8858, -3.0410, -2.3763, -1.8548, -1.4477, -1.1312, -0.5512, -0.1890, -0.0341 ] - [ -10.1574, -7.9462, -6.2048, -4.8506, -3.8006, -2.9862, -2.3538, -1.1810, -0.4192, -0.0833 ] - [ -5.9650, -4.6558, -3.6357, -2.8392, -2.2176, -1.7333, -1.3571, -0.6650, -0.2283, -0.0408 ] - [ -14.3519, -11.4969, -9.0805, -7.1343, -5.6019, -4.4059, -3.4750, -1.7457, -0.6177, -0.1219 ] - [ -7.4662, -5.8199, -4.5430, -3.5507, -2.7787, -2.1781, -1.7111, -0.8472, -0.2936, -0.0526 ] - [ -12.1686, -9.7402, -7.7479, -6.1362, -4.8458, -3.8207, -3.0109, -1.4825, -0.4810, -0.0626 ] - [ -12.7884, -10.0866, -7.9455, -6.2611, -4.9421, -3.9119, -3.1079, -1.6030, -0.5990, -0.1300 ] - [ -16.3250, -13.3419, -10.7919, -8.6720, -6.9431, -5.5514, -4.4406, -2.3067, -0.8398, -0.1567 ] - [ -8.1331, -6.8038, -5.5668, -4.4911, -3.5963, -2.8720, -2.2947, -1.1901, -0.4254, -0.0687 ] - [ -5.2458, -4.2160, -3.3794, -2.7111, -2.1811, -1.7616, -1.4291, -0.7875, -0.3337, -0.1011 ] - [ -7.6077, -6.6226, -5.6091, -4.6696, -3.8499, -3.1591, -2.5878, -1.4269, -0.5503, -0.1048 ] - [ -9.5373, -7.7384, -6.2240, -4.9924, -4.0087, -3.2291, -2.6122, -1.4230, -0.5716, -0.1337 ] - [ -13.7055, -12.6476, -11.2277, -9.6477, -8.0992, -6.6998, -5.4984, -3.0234, -1.2050, -0.2690 ] - [ -9.0416, -7.4325, -6.0454, -4.8965, -3.9649, -3.2168, -2.6181, -1.4449, -0.5877, -0.1397 ] - [ -15.1670, -15.0207, -14.2560, -12.9873, -11.4330, -9.8061, -8.2592, -4.6965, -1.8426, -0.3749 ] - [ -12.4993, -10.6883, -8.9511, -7.4026, -6.0825, -4.9861, -4.0883, -2.2856, -0.9326, -0.2128 ] - [ -6.2219, -5.1612, -4.2450, -3.4820, -2.8573, -2.3488, -1.9356, -1.1058, -0.4804, -0.1377 ] - [ -6.6928, -6.2298, -5.4873, -4.6693, -3.8949, -3.2154, -2.6428, -1.4648, -0.5637, -0.1003 ] - [ -5.6644, -4.7817, -3.9821, -3.2956, -2.7214, -2.2469, -1.8569, -1.0628, -0.4564, -0.1255 ] - [ -3.8154, -3.2904, -2.7609, -2.2813, -1.8685, -1.5225, -1.2366, -0.6567, -0.2318, -0.0307 ] - [ -5.7309, -4.6312, -3.7237, -2.9924, -2.4095, -1.9463, -1.5783, -0.8660, -0.3586, -0.0937 ] - [ -6.7261, -5.7133, -4.7225, -3.8505, -3.1235, -2.5335, -2.0599, -1.1294, -0.4467, -0.0961 ] - [ -5.2174, -4.2910, -3.4999, -2.8469, -2.3165, -1.8888, -1.5446, -0.8653, -0.3676, -0.0984 ] - [ -3.5396, -2.9229, -2.3632, -1.8837, -1.4847, -1.1585, -0.8936, -0.3731, -0.0253, 0.0816 ] - [ -6.7235, -5.3534, -4.2510, -3.3761, -2.6850, -2.1391, -1.7076, -0.8812, -0.3142, -0.0524 ] - [ -6.8429, -5.6767, -4.6057, -3.6925, -2.9463, -2.3494, -1.8760, -0.9646, -0.3253, -0.0356 ] - [ -6.4975, -5.2113, -4.1604, -3.3174, -2.6465, -2.1137, -1.6908, -0.8768, -0.3148, -0.0540 ] - [ -1.8148, -2.2421, -2.2618, -2.0670, -1.7851, -1.4871, -1.2082, -0.5758, -0.0828, 0.0969 ] - [ -7.9097, -6.8673, -5.8240, -4.8788, -4.0648, -3.3820, -2.8164, -1.6551, -0.7498, -0.2277 ] - [ -5.4937, -5.9278, -5.7638, -5.2463, -4.5819, -3.9036, -3.2796, -1.8899, -0.7554, -0.1421 ] - [ -5.8870, -5.1658, -4.4291, -3.7524, -3.1616, -2.6589, -2.2365, -1.3458, -0.6220, -0.1919 ] - [ -9.8087, -8.4863, -7.1617, -5.9386, -4.8663, -3.9564, -3.2002, -1.6684, -0.5673, -0.0840 ] - [ -12.3911, -10.0206, -8.0304, -6.4034, -5.0943, -4.0509, -3.2237, -1.6470, -0.5852, -0.1137 ] - [ -14.2776, -13.5208, -12.3347, -10.8532, -9.2743, -7.7582, -6.3981, -3.4588, -1.2544, -0.2248 ] - [ -7.5925, -6.4360, -5.3637, -4.4165, -3.6047, -2.9218, -2.3547, -1.2002, -0.3684, -0.0228 ] - [ -10.0040, -8.0330, -6.4319, -5.1465, -4.1198, -3.3018, -2.6512, -1.3976, -0.5303, -0.1241 ] - [ -13.4464, -12.3328, -11.0752, -9.6871, -8.2784, -6.9510, -5.7656, -3.1754, -1.1636, -0.1951 ] - 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[ -9.9193, ~, ~, ~, -4.0537, ~, ~, ~, ~, ~ ] - [ -5.8529, ~, ~, ~, -2.0372, ~, ~, ~, ~, ~ ] - [ -10.1736, ~, ~, ~, -3.2867, ~, ~, ~, ~, ~ ] - [ -5.5336, ~, ~, ~, -1.9677, ~, ~, ~, ~, ~ ] - [ -9.4581, ~, ~, ~, -3.4227, ~, ~, ~, ~, ~ ] - [ -7.8934, ~, ~, ~, -2.7612, ~, ~, ~, ~, ~ ] - [ -10.8947, ~, ~, ~, -4.1426, ~, ~, ~, ~, ~ ] - [ -6.1391, ~, ~, ~, -2.1304, ~, ~, ~, ~, ~ ] - [ -9.1294, ~, ~, ~, -3.5328, ~, ~, ~, ~, ~ ] - [ -13.5499, ~, ~, ~, -5.0705, ~, ~, ~, ~, ~ ] - [ -9.0794, ~, ~, ~, -3.4369, ~, ~, ~, ~, ~ ] - [ -15.9283, ~, ~, ~, -7.0137, ~, ~, ~, ~, ~ ] - [ -12.4503, ~, ~, ~, -5.0798, ~, ~, ~, ~, ~ ] - [ -19.7186, ~, ~, ~, -9.9849, ~, ~, ~, ~, ~ ] - [ -11.7913, ~, ~, ~, -4.7507, ~, ~, ~, ~, ~ ] - [ -10.6822, ~, ~, ~, -4.1899, ~, ~, ~, ~, ~ ] - [ -19.8076, ~, ~, ~, -8.8225, ~, ~, ~, ~, ~ ] - [ -12.3085, ~, ~, ~, -5.0048, ~, ~, ~, ~, ~ ] - [ -22.4881, ~, ~, ~, -10.7696, ~, ~, ~, ~, ~ ] - [ -18.3018, ~, ~, ~, -7.8417, ~, ~, ~, ~, ~ ] - [ -21.8026, ~, ~, ~, -13.3782, ~, ~, ~, ~, ~ ] - [ -18.1372, ~, ~, ~, -7.7206, ~, ~, ~, ~, ~ ] - [ -16.1663, ~, ~, ~, -6.5465, ~, ~, ~, ~, ~ ] - [ -6.7494, ~, ~, ~, -2.6348, ~, ~, ~, ~, ~ ] - [ -6.6811, ~, ~, ~, -2.6328, ~, ~, ~, ~, ~ ] - [ -9.5516, ~, ~, ~, -3.7582, ~, ~, ~, ~, ~ ] - [ -8.1202, ~, ~, ~, -3.1079, ~, ~, ~, ~, ~ ] - [ -9.7866, ~, ~, ~, -4.2944, ~, ~, ~, ~, ~ ] - [ -7.2547, ~, ~, ~, -2.8212, ~, ~, ~, ~, ~ ] - [ -6.1074, ~, ~, ~, -2.2935, ~, ~, ~, ~, ~ ] - [ -8.0506, ~, ~, ~, -2.8305, ~, ~, ~, ~, ~ ] - [ -6.4888, ~, ~, ~, -2.4056, ~, ~, ~, ~, ~ ] - [ -14.2868, ~, ~, ~, -5.6899, ~, ~, ~, ~, ~ ] - [ -13.9959, ~, ~, ~, -5.2614, ~, ~, ~, ~, ~ ] - [ -8.8453, ~, ~, ~, -3.7571, ~, ~, ~, ~, ~ ] - [ -6.9907, ~, ~, ~, -2.5746, ~, ~, ~, ~, ~ ] - [ -5.8408, ~, ~, ~, -2.0727, ~, ~, ~, ~, ~ ] - [ -9.5777, ~, ~, ~, -3.1537, ~, ~, ~, ~, ~ ] - [ -11.9662, ~, ~, ~, -4.4994, ~, ~, ~, ~, ~ ] - [ -9.3259, ~, ~, ~, -3.9311, ~, ~, ~, ~, ~ ] - [ -11.4979, ~, ~, ~, -4.7879, ~, ~, ~, ~, ~ ] - [ -9.8391, ~, ~, ~, -4.1037, ~, ~, ~, ~, ~ ] - [ -9.8382, ~, ~, ~, -4.2009, ~, ~, ~, ~, ~ ] - [ -16.0135, ~, ~, ~, -6.7652, ~, ~, ~, ~, ~ ] - [ -9.9847, ~, ~, ~, -3.8952, ~, ~, ~, ~, ~ ] - [ -7.8575, ~, ~, ~, -2.8921, ~, ~, ~, ~, ~ ] - [ -14.6008, ~, ~, ~, -5.2494, ~, ~, ~, ~, ~ ] - [ -10.4303, ~, ~, ~, -3.7441, ~, ~, ~, ~, ~ ] - [ -15.3601, ~, ~, ~, -6.0581, ~, ~, ~, ~, ~ ] - [ -16.9909, ~, ~, ~, -7.6689, ~, ~, ~, ~, ~ ] - [ -13.5040, ~, ~, ~, -6.0025, ~, ~, ~, ~, ~ ] - [ -19.9984, ~, ~, ~, -9.3401, ~, ~, ~, ~, ~ ] - [ -16.3462, ~, ~, ~, -7.3194, ~, ~, ~, ~, ~ ] - [ -22.1372, ~, ~, ~, -10.3780, ~, ~, ~, ~, ~ ] - [ -23.1182, ~, ~, ~, -10.1866, ~, ~, ~, ~, ~ ] - [ -20.1248, ~, ~, ~, -11.2155, ~, ~, ~, ~, ~ ] - [ -25.8114, ~, ~, ~, -15.3753, ~, ~, ~, ~, ~ ] - [ -21.9441, ~, ~, ~, -11.5207, ~, ~, ~, ~, ~ ] - [ -29.5078, ~, ~, ~, -15.6794, ~, ~, ~, ~, ~ ] - [ -8.9304, ~, ~, ~, -3.3598, ~, ~, ~, ~, ~ ] - [ -8.1059, ~, ~, ~, -3.3806, ~, ~, ~, ~, ~ ] - [ -11.8997, ~, ~, ~, -5.4218, ~, ~, ~, ~, ~ ] - [ -9.8928, ~, ~, ~, -3.9877, ~, ~, ~, ~, ~ ] - [ -13.4428, ~, ~, ~, -6.0932, ~, ~, ~, ~, ~ ] - [ -11.8498, ~, ~, ~, -4.6512, ~, ~, ~, ~, ~ ] - [ -7.3068, ~, ~, ~, -2.9268, ~, ~, ~, ~, ~ ] - [ -11.2168, ~, ~, ~, -4.4594, ~, ~, ~, ~, ~ ] - [ -8.8376, ~, ~, ~, -3.4218, ~, ~, ~, ~, ~ ] - [ -13.6572, ~, ~, ~, -5.9231, ~, ~, ~, ~, ~ ] - [ -8.9512, ~, ~, ~, -3.3871, ~, ~, ~, ~, ~ ] - [ -7.4748, ~, ~, ~, -2.7780, ~, ~, ~, ~, ~ ] - [ -13.3311, ~, ~, ~, -4.8171, ~, ~, ~, ~, ~ ] - [ -9.7661, ~, ~, ~, -3.7971, ~, ~, ~, ~, ~ ] - [ -13.8035, ~, ~, ~, -5.5885, ~, ~, ~, ~, ~ ] - [ -9.0482, ~, ~, ~, -5.4507, ~, ~, ~, ~, ~ ] - [ -13.1235, ~, ~, ~, -8.2582, ~, ~, ~, ~, ~ ] - [ -9.9424, ~, ~, ~, -5.0251, ~, ~, ~, ~, ~ ] - [ -16.5062, ~, ~, ~, -8.4066, ~, ~, ~, ~, ~ ] - [ -8.7262, ~, ~, ~, -3.5751, ~, ~, ~, ~, ~ ] - [ -10.5381, ~, ~, ~, -3.9376, ~, ~, ~, ~, ~ ] - [ -15.4339, ~, ~, ~, -5.9479, ~, ~, ~, ~, ~ ] - [ -9.8369, ~, ~, ~, -3.6955, ~, ~, ~, ~, ~ ] - [ -14.9884, ~, ~, ~, -6.1085, ~, ~, ~, ~, ~ ] - [ -16.6504, ~, ~, ~, -8.0272, ~, ~, ~, ~, ~ ] - [ -14.5184, ~, ~, ~, -7.2331, ~, ~, ~, ~, ~ ] - [ -18.6739, ~, ~, ~, -9.6653, ~, ~, ~, ~, ~ ] - [ -15.2025, ~, ~, ~, -7.0021, ~, ~, ~, ~, ~ ] - [ -20.0268, ~, ~, ~, -9.7518, ~, ~, ~, ~, ~ ] - [ -22.5330, ~, ~, ~, -10.5492, ~, ~, ~, ~, ~ ] - [ -20.1890, ~, ~, ~, -11.9050, ~, ~, ~, ~, ~ ] - [ -24.7589, ~, ~, ~, -14.6647, ~, ~, ~, ~, ~ ] - [ -20.4358, ~, ~, ~, -10.5219, ~, ~, ~, ~, ~ ] - [ -26.7723, ~, ~, ~, -14.3967, ~, ~, ~, ~, ~ ] - [ -8.8194, ~, ~, ~, -3.5963, ~, ~, ~, ~, ~ ] - [ -8.8186, ~, ~, ~, -4.3065, ~, ~, ~, ~, ~ ] - [ -11.4745, ~, ~, ~, -5.7991, ~, ~, ~, ~, ~ ] - [ -9.0965, ~, ~, ~, -3.9468, ~, ~, ~, ~, ~ ] - [ -11.7886, ~, ~, ~, -5.5615, ~, ~, ~, ~, ~ ] - [ -10.0393, ~, ~, ~, -4.2943, ~, ~, ~, ~, ~ ] - [ -8.2528, ~, ~, ~, -3.4629, ~, ~, ~, ~, ~ ] - [ -11.6441, ~, ~, ~, -4.9079, ~, ~, ~, ~, ~ ] - [ -8.5756, ~, ~, ~, -3.5021, ~, ~, ~, ~, ~ ] - [ -15.6894, ~, ~, ~, -6.9476, ~, ~, ~, ~, ~ ] - [ -9.7454, ~, ~, ~, -3.6403, ~, ~, ~, ~, ~ ] - [ -8.6334, ~, ~, ~, -3.4389, ~, ~, ~, ~, ~ ] - [ -13.4327, ~, ~, ~, -5.0905, ~, ~, ~, ~, ~ ] - [ -8.2384, ~, ~, ~, -3.0612, ~, ~, ~, ~, ~ ] - [ -13.9674, ~, ~, ~, -5.5038, ~, ~, ~, ~, ~ ] - [ -10.0611, ~, ~, ~, -4.6299, ~, ~, ~, ~, ~ ] - [ -7.2516, ~, ~, ~, -5.5687, ~, ~, ~, ~, ~ ] - [ -11.3269, ~, ~, ~, -7.5723, ~, ~, ~, ~, ~ ] - [ -8.3230, ~, ~, ~, -4.4407, ~, ~, ~, ~, ~ ] - [ -13.3349, ~, ~, ~, -6.9565, ~, ~, ~, ~, ~ ] # MP2 correlation energy spin components "corr_MP2_os/aDZ": - [ -4.5249, -3.5249, -2.7396, -2.1263, -1.6493, -1.2796, -0.9937, -0.4732, -0.1495, -0.0188 ] - [ -6.2744, -5.0358, -4.0220, -3.2035, -2.5481, -2.0260, -1.6116, -0.8202, -0.2904, -0.0527 ] - [ -3.1981, -2.4859, -1.9350, -1.5150, -1.1939, -0.9460, -0.7526, -0.3854, -0.1333, -0.0194 ] - [ -2.6268, -2.0655, -1.6393, -1.3127, -1.0586, -0.8579, -0.6975, -0.3804, -0.1486, -0.0304 ] - [ -2.7475, -2.1416, -1.6807, -1.3255, -1.0492, -0.8330, -0.6635, -0.3442, -0.1294, -0.0279 ] - [ -2.9204, -2.2984, -1.8222, -1.4526, -1.1624, -0.9332, -0.7514, -0.4017, -0.1583, -0.0366 ] - [ -6.8502, -6.0851, -5.1204, -4.1893, -3.3877, -2.7333, -2.2111, -1.2059, -0.4853, -0.1107 ] - [ -3.8601, -3.0476, -2.4245, -1.9424, -1.5656, -1.2686, -1.0329, -0.5733, -0.2368, -0.0594 ] - [ -3.9198, -3.1184, -2.4994, -2.0179, -1.6395, -1.3395, -1.0999, -0.6262, -0.2676, -0.0689 ] - [ -6.0623, -7.3314, -7.6367, -7.2316, -6.4376, -5.5121, -4.6120, -2.5711, -1.0018, -0.2095 ] - [ -1.2840, -1.0460, -0.8544, -0.6975, -0.5673, -0.4588, -0.3686, -0.1841, -0.0496, 0.0075 ] - [ -3.0114, -2.5598, -2.1154, -1.7332, -1.4190, -1.1635, -0.9556, -0.5329, -0.2073, -0.0367 ] - [ -1.5410, -1.2461, -1.0083, -0.8152, -0.6580, -0.5303, -0.4270, -0.2248, -0.0825, -0.0137 ] - [ -2.0988, -1.6748, -1.3395, -1.0731, -0.8611, -0.6927, -0.5592, -0.3032, -0.1240, -0.0325 ] - [ -2.6424, -2.1386, -1.7254, -1.3936, -1.1279, -0.9146, -0.7431, -0.4045, -0.1594, -0.0343 ] - [ -1.1672, -0.9183, -0.7243, -0.5697, -0.4451, -0.3446, -0.2640, -0.1086, -0.0073, 0.0243 ] - [ -2.5012, -1.9653, -1.5471, -1.2240, -0.9723, -0.7744, -0.6176, -0.3145, -0.1033, -0.0088 ] - [ -2.0063, -1.6665, -1.3659, -1.1113, -0.8990, -0.7236, -0.5792, -0.2884, -0.0803, 0.0089 ] - [ -1.7021, -1.4101, -1.1734, -0.9807, -0.8242, -0.6971, -0.5943, -0.3876, -0.2222, -0.1027 ] - [ -2.3733, -2.6675, -2.5337, -2.2276, -1.8864, -1.5681, -1.2916, -0.7086, -0.2633, -0.0423 ] - [ -3.8250, -3.0456, -2.4247, -1.9300, -1.5354, -1.2206, -0.9697, -0.4871, -0.1650, -0.0281 ] - [ -3.9434, -3.0908, -2.4251, -1.9037, -1.4947, -1.1739, -0.9227, -0.4542, -0.1547, -0.0286 ] - [ -5.8233, -6.4817, -6.3256, -5.6922, -4.8758, -4.0594, -3.3292, -1.7921, -0.6552, -0.1164 ] - [ -2.7146, -2.1199, -1.6586, -1.2996, -1.0189, -0.7985, -0.6252, -0.2977, -0.0874, -0.0058 ] - [ -5.2493, -5.7099, -5.4866, -4.8833, -4.1546, -3.4483, -2.8277, -1.5358, -0.5697, -0.0954 ] - [ -1.0591, -0.8306, -0.6534, -0.5142, -0.4047, -0.3187, -0.2515, -0.1273, -0.0469, -0.0098 ] - [ -2.9299, -2.2977, -1.8081, -1.4254, -1.1244, -0.8873, -0.7008, -0.3509, -0.1249, -0.0248 ] - [ -3.8665, -3.0057, -2.3477, -1.8420, -1.4503, -1.1449, -0.9059, -0.4575, -0.1635, -0.0325 ] - [ -5.6182, -4.3689, -3.3959, -2.6502, -2.0785, -1.6380, -1.2964, -0.6587, -0.2363, -0.0470 ] - 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[ 0.3315, -0.2315, -0.5351, -0.6420, -0.6211, -0.5292, -0.4060, -0.0455, 0.2697, 0.2925 ] "corr_MP2_ss/aDZ": - [ -4.5579, -3.5730, -2.7998, -2.1944, -1.7214, -1.3526, -1.0653, -0.5321, -0.1852, -0.0320 ] - [ -7.0466, -5.5739, -4.4021, -3.4778, -2.7520, -2.1832, -1.7374, -0.8972, -0.3312, -0.0665 ] - [ -4.1699, -3.1965, -2.4537, -1.8920, -1.4679, -1.1465, -0.9016, -0.4572, -0.1689, -0.0354 ] - [ -3.2033, -2.4848, -1.9348, -1.5148, -1.1929, -0.9447, -0.7523, -0.3923, -0.1486, -0.0305 ] - [ -2.9238, -2.2484, -1.7388, -1.3519, -1.0565, -0.8298, -0.6553, -0.3346, -0.1245, -0.0264 ] - [ -3.2368, -2.5105, -1.9597, -1.5391, -1.2158, -0.9659, -0.7718, -0.4085, -0.1617, -0.0384 ] - [ -8.6875, -7.3328, -6.0196, -4.8581, -3.8866, -3.1005, -2.4756, -1.2915, -0.4919, -0.1088 ] - [ -4.1227, -3.2086, -2.5092, -1.9730, -1.5602, -1.2409, -0.9926, -0.5264, -0.2051, -0.0463 ] - [ -4.4443, -3.4835, -2.7431, -2.1724, -1.7308, -1.3875, -1.1193, -0.6103, -0.2498, -0.0610 ] - [ -10.9157, -10.4464, -9.5916, -8.4925, -7.3066, -6.1552, -5.1109, -2.8128, -1.0604, -0.2159 ] - 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[ -4.8549, -4.2704, -3.6643, -3.0549, -2.4735, -1.9455, -1.4847, -0.5123, 0.1512, 0.2812 ] "corr_MP2_ss/CBS(aTQZ)": - [ -5.4037, -4.1935, -3.2557, -2.5305, -1.9706, -1.5388, -1.2059, -0.5966, -0.2060, -0.0359 ] - [ -8.3409, -6.5470, -5.1357, -4.0323, -3.1724, -2.5029, -1.9818, -1.0111, -0.3678, -0.0728 ] - [ -5.0592, -3.8621, -2.9509, -2.2637, -1.7463, -1.3559, -1.0600, -0.5284, -0.1909, -0.0404 ] - [ -3.9076, -3.0010, -2.3131, -1.7925, -1.3978, -1.0971, -0.8667, -0.4432, -0.1638, -0.0331 ] - [ -3.4906, -2.6526, -2.0270, -1.5580, -1.2047, -0.9373, -0.7339, -0.3673, -0.1339, -0.0280 ] - [ -3.8039, -2.9125, -2.2446, -1.7417, -1.3609, -1.0707, -0.8483, -0.4402, -0.1704, -0.0396 ] - [ -10.2879, -8.5946, -7.0055, -5.6254, -4.4836, -3.5655, -2.8387, -1.4685, -0.5501, -0.1179 ] - [ -4.8718, -3.7558, -2.9077, -2.2632, -1.7717, -1.3954, -1.1059, -0.5720, -0.2165, -0.0473 ] - [ -5.1706, -4.0094, -3.1228, -2.4467, -1.9295, -1.5319, -1.2245, -0.6513, -0.2589, -0.0613 ] - [ -13.4029, -12.4823, -11.2422, -9.8162, -8.3594, -6.9883, -5.7684, -3.1378, -1.1691, -0.2327 ] - 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[ -7.0346, ~, ~, ~, -2.4512, ~, ~, ~, ~, ~ ] - [ -6.6324, ~, ~, ~, -2.2032, ~, ~, ~, ~, ~ ] - [ -11.5551, ~, ~, ~, -4.1828, ~, ~, ~, ~, ~ ] - [ -2.2937, ~, ~, ~, -0.7957, ~, ~, ~, ~, ~ ] - [ -4.2184, ~, ~, ~, -1.5368, ~, ~, ~, ~, ~ ] - [ -4.4795, ~, ~, ~, -1.5525, ~, ~, ~, ~, ~ ] - [ -3.8258, ~, ~, ~, -1.4153, ~, ~, ~, ~, ~ ] - [ -4.8758, ~, ~, ~, -1.7168, ~, ~, ~, ~, ~ ] - [ -3.7649, ~, ~, ~, -1.3543, ~, ~, ~, ~, ~ ] - [ -6.9478, ~, ~, ~, -2.8490, ~, ~, ~, ~, ~ ] - [ -5.2954, ~, ~, ~, -2.0967, ~, ~, ~, ~, ~ ] - [ -9.7010, ~, ~, ~, -4.4260, ~, ~, ~, ~, ~ ] - [ -4.9017, ~, ~, ~, -1.9085, ~, ~, ~, ~, ~ ] - [ -7.3234, ~, ~, ~, -2.8868, ~, ~, ~, ~, ~ ] - [ -10.3814, ~, ~, ~, -4.5770, ~, ~, ~, ~, ~ ] - [ -7.6818, ~, ~, ~, -3.1226, ~, ~, ~, ~, ~ ] - [ -11.9202, ~, ~, ~, -6.9923, ~, ~, ~, ~, ~ ] - [ -7.9587, ~, ~, ~, -3.1653, ~, ~, ~, ~, ~ ] - [ -7.1756, ~, ~, ~, -2.8666, ~, ~, ~, ~, ~ ] - [ -2.9714, ~, ~, ~, -1.1356, ~, ~, ~, ~, ~ ] - [ -2.8748, ~, ~, ~, -1.0886, ~, ~, ~, ~, ~ ] - [ -4.7158, ~, ~, ~, -1.8458, ~, ~, ~, ~, ~ ] - [ -5.8464, ~, ~, ~, -2.4699, ~, ~, ~, ~, ~ ] - [ -2.7420, ~, ~, ~, -1.0066, ~, ~, ~, ~, ~ ] - [ -7.3961, ~, ~, ~, -2.8405, ~, ~, ~, ~, ~ ] - [ -2.8125, ~, ~, ~, -1.0149, ~, ~, ~, ~, ~ ] - [ -4.0413, ~, ~, ~, -1.5498, ~, ~, ~, ~, ~ ] - [ -4.7862, ~, ~, ~, -1.7065, ~, ~, ~, ~, ~ ] - [ -3.2310, ~, ~, ~, -1.2612, ~, ~, ~, ~, ~ ] - [ -5.3447, ~, ~, ~, -1.9946, ~, ~, ~, ~, ~ ] - [ -4.9955, ~, ~, ~, -1.9835, ~, ~, ~, ~, ~ ] - [ -5.5932, ~, ~, ~, -2.3565, ~, ~, ~, ~, ~ ] - [ -6.1597, ~, ~, ~, -3.2635, ~, ~, ~, ~, ~ ] - [ -5.1756, ~, ~, ~, -2.2016, ~, ~, ~, ~, ~ ] - [ -2.9732, ~, ~, ~, -1.0848, ~, ~, ~, ~, ~ ] - [ -5.3625, ~, ~, ~, -1.8362, ~, ~, ~, ~, ~ ] - [ -2.6953, ~, ~, ~, -0.9401, ~, ~, ~, ~, ~ ] - [ -4.9167, ~, ~, ~, -1.8947, ~, ~, ~, ~, ~ ] - [ -4.1070, ~, ~, ~, -1.5410, ~, ~, ~, ~, ~ ] - [ -5.9285, ~, ~, ~, -2.3103, ~, ~, ~, ~, ~ ] - [ -3.1378, ~, ~, ~, -1.1653, ~, ~, ~, ~, ~ ] - [ -4.4984, ~, ~, ~, -1.7792, ~, ~, ~, ~, ~ ] - [ -6.7031, ~, ~, ~, -2.5463, ~, ~, ~, ~, ~ ] - [ -4.4355, ~, ~, ~, -1.6786, ~, ~, ~, ~, ~ ] - [ -7.8700, ~, ~, ~, -3.5371, ~, ~, ~, ~, ~ ] - [ -6.1651, ~, ~, ~, -2.5713, ~, ~, ~, ~, ~ ] - [ -10.5362, ~, ~, ~, -5.2147, ~, ~, ~, ~, ~ ] - [ -5.7493, ~, ~, ~, -2.3709, ~, ~, ~, ~, ~ ] - [ -5.2184, ~, ~, ~, -2.0940, ~, ~, ~, ~, ~ ] - [ -9.7967, ~, ~, ~, -4.3990, ~, ~, ~, ~, ~ ] - [ -6.0760, ~, ~, ~, -2.4732, ~, ~, ~, ~, ~ ] - [ -11.0929, ~, ~, ~, -5.3588, ~, ~, ~, ~, ~ ] - [ -9.0659, ~, ~, ~, -3.9474, ~, ~, ~, ~, ~ ] - [ -11.9976, ~, ~, ~, -7.0083, ~, ~, ~, ~, ~ ] - [ -8.7866, ~, ~, ~, -3.8021, ~, ~, ~, ~, ~ ] - [ -7.9395, ~, ~, ~, -3.2773, ~, ~, ~, ~, ~ ] - [ -3.6282, ~, ~, ~, -1.4559, ~, ~, ~, ~, ~ ] - [ -3.4747, ~, ~, ~, -1.3523, ~, ~, ~, ~, ~ ] - [ -5.2993, ~, ~, ~, -2.2274, ~, ~, ~, ~, ~ ] - [ -4.5155, ~, ~, ~, -1.8555, ~, ~, ~, ~, ~ ] - [ -6.2531, ~, ~, ~, -2.7813, ~, ~, ~, ~, ~ ] - [ -3.8564, ~, ~, ~, -1.5760, ~, ~, ~, ~, ~ ] - [ -3.0714, ~, ~, ~, -1.1717, ~, ~, ~, ~, ~ ] - [ -4.1238, ~, ~, ~, -1.4696, ~, ~, ~, ~, ~ ] - [ -3.1868, ~, ~, ~, -1.1838, ~, ~, ~, ~, ~ ] - [ -7.0853, ~, ~, ~, -2.9121, ~, ~, ~, ~, ~ ] - [ -6.8944, ~, ~, ~, -2.6772, ~, ~, ~, ~, ~ ] - [ -4.7533, ~, ~, ~, -2.0018, ~, ~, ~, ~, ~ ] - [ -3.4451, ~, ~, ~, -1.2788, ~, ~, ~, ~, ~ ] - [ -3.0115, ~, ~, ~, -1.1085, ~, ~, ~, ~, ~ ] - [ -5.2139, ~, ~, ~, -1.8235, ~, ~, ~, ~, ~ ] - [ -6.4847, ~, ~, ~, -2.5331, ~, ~, ~, ~, ~ ] - [ -4.9910, ~, ~, ~, -2.1553, ~, ~, ~, ~, ~ ] - [ -6.3076, ~, ~, ~, -2.6861, ~, ~, ~, ~, ~ ] - [ -5.0348, ~, ~, ~, -2.0932, ~, ~, ~, ~, ~ ] - [ -5.5835, ~, ~, ~, -2.5006, ~, ~, ~, ~, ~ ] - [ -8.2034, ~, ~, ~, -3.4922, ~, ~, ~, ~, ~ ] - [ -5.3653, ~, ~, ~, -2.2518, ~, ~, ~, ~, ~ ] - [ -4.0152, ~, ~, ~, -1.5718, ~, ~, ~, ~, ~ ] - [ -7.6850, ~, ~, ~, -2.8612, ~, ~, ~, ~, ~ ] - [ -5.2600, ~, ~, ~, -1.9597, ~, ~, ~, ~, ~ ] - [ -8.0431, ~, ~, ~, -3.2872, ~, ~, ~, ~, ~ ] - [ -8.3784, ~, ~, ~, -3.8819, ~, ~, ~, ~, ~ ] - [ -6.7581, ~, ~, ~, -3.0265, ~, ~, ~, ~, ~ ] - [ -9.8909, ~, ~, ~, -4.6658, ~, ~, ~, ~, ~ ] - [ -7.9369, ~, ~, ~, -3.6373, ~, ~, ~, ~, ~ ] - [ -10.8198, ~, ~, ~, -5.1536, ~, ~, ~, ~, ~ ] - [ -11.4320, ~, ~, ~, -5.1302, ~, ~, ~, ~, ~ ] - [ -10.3197, ~, ~, ~, -5.6705, ~, ~, ~, ~, ~ ] - [ -13.2227, ~, ~, ~, -7.7303, ~, ~, ~, ~, ~ ] - [ -10.7838, ~, ~, ~, -5.6931, ~, ~, ~, ~, ~ ] - [ -14.6841, ~, ~, ~, -7.8446, ~, ~, ~, ~, ~ ] - [ -5.0599, ~, ~, ~, -2.0092, ~, ~, ~, ~, ~ ] - [ -4.6639, ~, ~, ~, -1.9438, ~, ~, ~, ~, ~ ] - [ -6.7537, ~, ~, ~, -3.0926, ~, ~, ~, ~, ~ ] - [ -5.2842, ~, ~, ~, -2.2370, ~, ~, ~, ~, ~ ] - [ -7.6288, ~, ~, ~, -3.5680, ~, ~, ~, ~, ~ ] - [ -5.8352, ~, ~, ~, -2.3418, ~, ~, ~, ~, ~ ] - [ -3.7726, ~, ~, ~, -1.5033, ~, ~, ~, ~, ~ ] - [ -5.6103, ~, ~, ~, -2.2632, ~, ~, ~, ~, ~ ] - [ -4.4321, ~, ~, ~, -1.7562, ~, ~, ~, ~, ~ ] - [ -6.8148, ~, ~, ~, -3.0161, ~, ~, ~, ~, ~ ] - [ -4.7005, ~, ~, ~, -1.8580, ~, ~, ~, ~, ~ ] - [ -4.1613, ~, ~, ~, -1.5787, ~, ~, ~, ~, ~ ] - [ -7.1473, ~, ~, ~, -2.6885, ~, ~, ~, ~, ~ ] - [ -5.1151, ~, ~, ~, -2.0656, ~, ~, ~, ~, ~ ] - [ -7.3224, ~, ~, ~, -3.0951, ~, ~, ~, ~, ~ ] - [ -5.7877, ~, ~, ~, -3.2753, ~, ~, ~, ~, ~ ] - [ -8.0453, ~, ~, ~, -4.8566, ~, ~, ~, ~, ~ ] - [ -5.6024, ~, ~, ~, -2.8668, ~, ~, ~, ~, ~ ] - [ -9.4929, ~, ~, ~, -4.9702, ~, ~, ~, ~, ~ ] - [ -4.5814, ~, ~, ~, -1.9609, ~, ~, ~, ~, ~ ] - [ -5.7965, ~, ~, ~, -2.2243, ~, ~, ~, ~, ~ ] - [ -8.3169, ~, ~, ~, -3.3085, ~, ~, ~, ~, ~ ] - [ -5.1483, ~, ~, ~, -2.0049, ~, ~, ~, ~, ~ ] - [ -8.0708, ~, ~, ~, -3.4163, ~, ~, ~, ~, ~ ] - [ -8.3923, ~, ~, ~, -4.0898, ~, ~, ~, ~, ~ ] - [ -7.4511, ~, ~, ~, -3.6747, ~, ~, ~, ~, ~ ] - [ -9.4881, ~, ~, ~, -4.8785, ~, ~, ~, ~, ~ ] - [ -7.5977, ~, ~, ~, -3.5458, ~, ~, ~, ~, ~ ] - [ -9.9978, ~, ~, ~, -4.9200, ~, ~, ~, ~, ~ ] - [ -11.3766, ~, ~, ~, -5.3501, ~, ~, ~, ~, ~ ] - [ -10.7708, ~, ~, ~, -6.1330, ~, ~, ~, ~, ~ ] - [ -13.0049, ~, ~, ~, -7.4981, ~, ~, ~, ~, ~ ] - [ -10.3543, ~, ~, ~, -5.3208, ~, ~, ~, ~, ~ ] - [ -13.7107, ~, ~, ~, -7.3474, ~, ~, ~, ~, ~ ] - [ -5.3083, ~, ~, ~, -2.2624, ~, ~, ~, ~, ~ ] - [ -5.5742, ~, ~, ~, -2.6390, ~, ~, ~, ~, ~ ] - [ -7.0325, ~, ~, ~, -3.4932, ~, ~, ~, ~, ~ ] - [ -5.1711, ~, ~, ~, -2.3053, ~, ~, ~, ~, ~ ] - [ -7.1797, ~, ~, ~, -3.4713, ~, ~, ~, ~, ~ ] - [ -5.1305, ~, ~, ~, -2.2220, ~, ~, ~, ~, ~ ] - [ -4.3382, ~, ~, ~, -1.7981, ~, ~, ~, ~, ~ ] - [ -5.9194, ~, ~, ~, -2.5121, ~, ~, ~, ~, ~ ] - [ -4.4244, ~, ~, ~, -1.8271, ~, ~, ~, ~, ~ ] - [ -7.7881, ~, ~, ~, -3.4949, ~, ~, ~, ~, ~ ] - [ -5.4391, ~, ~, ~, -2.1125, ~, ~, ~, ~, ~ ] - [ -5.1208, ~, ~, ~, -2.0899, ~, ~, ~, ~, ~ ] - [ -7.4248, ~, ~, ~, -2.9331, ~, ~, ~, ~, ~ ] - [ -4.4472, ~, ~, ~, -1.7165, ~, ~, ~, ~, ~ ] - [ -7.5973, ~, ~, ~, -3.1380, ~, ~, ~, ~, ~ ] - [ -6.2904, ~, ~, ~, -3.0249, ~, ~, ~, ~, ~ ] - [ -5.5220, ~, ~, ~, -3.6397, ~, ~, ~, ~, ~ ] - [ -7.5628, ~, ~, ~, -4.7166, ~, ~, ~, ~, ~ ] - [ -5.1292, ~, ~, ~, -2.7050, ~, ~, ~, ~, ~ ] - [ -8.2572, ~, ~, ~, -4.4031, ~, ~, ~, ~, ~ ] # CCSD(T) correlation energies and its components "corr_CCSD(T)/aDZ": - [ -6.9988, -5.5263, -4.3496, -3.4147, -2.6761, -2.0954, -1.6409, -0.7986, -0.2614, -0.0379 ] - [ -9.1168, -7.3839, -5.9509, -4.7798, -3.8304, -3.0653, -2.4516, -1.2603, -0.4470, -0.0796 ] - [ -4.9808, -3.9370, -3.1110, -2.4664, -1.9625, -1.5661, -1.2519, -0.6439, -0.2209, -0.0319 ] - [ -4.6424, -3.7307, -3.0075, -2.4331, -1.9736, -1.6034, -1.3037, -0.7051, -0.2694, -0.0533 ] - [ -4.7880, -3.7837, -3.0007, -2.3852, -1.8986, -1.5133, -1.2084, -0.6280, -0.2351, -0.0511 ] - [ -5.1199, -4.0945, -3.2854, -2.6417, -2.1268, -1.7141, -1.3833, -0.7397, -0.2887, -0.0663 ] - [ -9.9311, -9.0379, -7.8225, -6.5679, -5.4242, -4.4460, -3.6364, -2.0088, -0.7967, -0.1702 ] - [ -6.7674, -5.4277, -4.3680, -3.5281, -2.8593, -2.3248, -1.8964, -1.0512, -0.4277, -0.1041 ] - [ -6.9418, -5.6325, -4.5812, -3.7376, -3.0584, -2.5098, -2.0658, -1.1748, -0.4936, -0.1225 ] - [ -8.6453, -10.3824, -10.9866, -10.7076, -9.8641, -8.7382, -7.5350, -4.4449, -1.7632, -0.3541 ] - [ -3.0601, -2.5309, -2.0916, -1.7248, -1.4171, -1.1595, -0.9449, -0.5037, -0.1736, -0.0161 ] - [ -5.7465, -4.9479, -4.1553, -3.4539, -2.8607, -2.3669, -1.9579, -1.1087, -0.4396, -0.0821 ] - [ -3.0169, -2.4605, -2.0013, -1.6228, -1.3118, -1.0580, -0.8523, -0.4498, -0.1671, -0.0308 ] - [ -3.8028, -3.0626, -2.4652, -1.9830, -1.5949, -1.2840, -1.0360, -0.5571, -0.2220, -0.0553 ] - 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[ -6.0447, ~, ~, ~, -2.0780, ~, ~, ~, ~, ~ ] - [ -3.3292, ~, ~, ~, -1.2737, ~, ~, ~, ~, ~ ] - [ -5.3783, ~, ~, ~, -2.0523, ~, ~, ~, ~, ~ ] - [ -4.6272, ~, ~, ~, -1.6797, ~, ~, ~, ~, ~ ] - [ -5.5122, ~, ~, ~, -2.2241, ~, ~, ~, ~, ~ ] - [ -3.8030, ~, ~, ~, -1.3937, ~, ~, ~, ~, ~ ] - [ -5.3995, ~, ~, ~, -2.1896, ~, ~, ~, ~, ~ ] - [ -8.0154, ~, ~, ~, -3.2442, ~, ~, ~, ~, ~ ] - [ -5.4157, ~, ~, ~, -2.1983, ~, ~, ~, ~, ~ ] - [ -9.0904, ~, ~, ~, -4.3106, ~, ~, ~, ~, ~ ] - [ -7.4367, ~, ~, ~, -3.2449, ~, ~, ~, ~, ~ ] - [ -10.5550, ~, ~, ~, -5.6312, ~, ~, ~, ~, ~ ] - [ -6.9730, ~, ~, ~, -2.9907, ~, ~, ~, ~, ~ ] - [ -6.7109, ~, ~, ~, -2.8030, ~, ~, ~, ~, ~ ] - [ -11.6567, ~, ~, ~, -5.6337, ~, ~, ~, ~, ~ ] - [ -7.5487, ~, ~, ~, -3.2767, ~, ~, ~, ~, ~ ] - [ -13.7082, ~, ~, ~, -7.0322, ~, ~, ~, ~, ~ ] - [ -11.6375, ~, ~, ~, -5.3165, ~, ~, ~, ~, ~ ] - [ -11.4862, ~, ~, ~, -7.7416, ~, ~, ~, ~, ~ ] - [ -11.4787, ~, ~, ~, -5.1762, ~, ~, ~, ~, ~ ] - [ -10.7348, ~, ~, ~, -4.6076, ~, ~, ~, ~, ~ ] - [ -4.0390, ~, ~, ~, -1.6889, ~, ~, ~, ~, ~ ] - [ -4.0936, ~, ~, ~, -1.7740, ~, ~, ~, ~, ~ ] - [ -5.7040, ~, ~, ~, -2.4351, ~, ~, ~, ~, ~ ] - [ -4.9780, ~, ~, ~, -2.0424, ~, ~, ~, ~, ~ ] - [ -5.0386, ~, ~, ~, -2.4045, ~, ~, ~, ~, ~ ] - [ -4.7738, ~, ~, ~, -2.0074, ~, ~, ~, ~, ~ ] - [ -3.7883, ~, ~, ~, -1.5031, ~, ~, ~, ~, ~ ] - [ -5.1911, ~, ~, ~, -1.9911, ~, ~, ~, ~, ~ ] - [ -4.0833, ~, ~, ~, -1.6175, ~, ~, ~, ~, ~ ] - [ -8.9133, ~, ~, ~, -3.6965, ~, ~, ~, ~, ~ ] - [ -8.9104, ~, ~, ~, -3.4674, ~, ~, ~, ~, ~ ] - [ -5.0325, ~, ~, ~, -2.4130, ~, ~, ~, ~, ~ ] - [ -4.3778, ~, ~, ~, -1.7260, ~, ~, ~, ~, ~ ] - [ -3.6475, ~, ~, ~, -1.3890, ~, ~, ~, ~, ~ ] - [ -5.9800, ~, ~, ~, -2.1488, ~, ~, ~, ~, ~ ] - [ -6.8242, ~, ~, ~, -2.7544, ~, ~, ~, ~, ~ ] - [ -5.2751, ~, ~, ~, -2.3453, ~, ~, ~, ~, ~ ] - [ -6.3852, ~, ~, ~, -2.9503, ~, ~, ~, ~, ~ ] - [ -5.7513, ~, ~, ~, -2.5735, ~, ~, ~, ~, ~ ] - [ -5.5489, ~, ~, ~, -2.5816, ~, ~, ~, ~, ~ ] - [ -9.3627, ~, ~, ~, -4.2251, ~, ~, ~, ~, ~ ] - [ -6.1406, ~, ~, ~, -2.5387, ~, ~, ~, ~, ~ ] - [ -4.9426, ~, ~, ~, -1.9569, ~, ~, ~, ~, ~ ] - [ -8.3474, ~, ~, ~, -3.1299, ~, ~, ~, ~, ~ ] - [ -6.1045, ~, ~, ~, -2.2896, ~, ~, ~, ~, ~ ] - [ -8.6480, ~, ~, ~, -3.5015, ~, ~, ~, ~, ~ ] - [ -10.6250, ~, ~, ~, -5.1346, ~, ~, ~, ~, ~ ] - [ -8.1112, ~, ~, ~, -3.9168, ~, ~, ~, ~, ~ ] - [ -11.2532, ~, ~, ~, -5.5746, ~, ~, ~, ~, ~ ] - [ -9.7328, ~, ~, ~, -4.5817, ~, ~, ~, ~, ~ ] - [ -12.6314, ~, ~, ~, -6.1970, ~, ~, ~, ~, ~ ] - [ -15.4506, ~, ~, ~, -7.2670, ~, ~, ~, ~, ~ ] - [ -12.2750, ~, ~, ~, -7.3049, ~, ~, ~, ~, ~ ] - [ -14.7109, ~, ~, ~, -9.2446, ~, ~, ~, ~, ~ ] - [ -13.5930, ~, ~, ~, -7.5049, ~, ~, ~, ~, ~ ] - [ -17.5066, ~, ~, ~, -9.6815, ~, ~, ~, ~, ~ ] - [ -6.1268, ~, ~, ~, -2.5414, ~, ~, ~, ~, ~ ] - [ -5.2391, ~, ~, ~, -2.4542, ~, ~, ~, ~, ~ ] - [ -6.8177, ~, ~, ~, -3.3709, ~, ~, ~, ~, ~ ] - [ -5.9584, ~, ~, ~, -2.5463, ~, ~, ~, ~, ~ ] - [ -7.7220, ~, ~, ~, -3.7011, ~, ~, ~, ~, ~ ] - [ -8.2329, ~, ~, ~, -3.4053, ~, ~, ~, ~, ~ ] - [ -5.0198, ~, ~, ~, -2.1916, ~, ~, ~, ~, ~ ] - [ -6.9884, ~, ~, ~, -2.9889, ~, ~, ~, ~, ~ ] - [ -5.5938, ~, ~, ~, -2.3405, ~, ~, ~, ~, ~ ] - [ -8.3785, ~, ~, ~, -3.8386, ~, ~, ~, ~, ~ ] - [ -6.1708, ~, ~, ~, -2.5789, ~, ~, ~, ~, ~ ] - [ -5.3120, ~, ~, ~, -2.2171, ~, ~, ~, ~, ~ ] - [ -8.1998, ~, ~, ~, -3.1583, ~, ~, ~, ~, ~ ] - [ -6.0788, ~, ~, ~, -2.5200, ~, ~, ~, ~, ~ ] - [ -8.3752, ~, ~, ~, -3.5709, ~, ~, ~, ~, ~ ] - [ -5.0673, ~, ~, ~, -3.4322, ~, ~, ~, ~, ~ ] - [ -6.2355, ~, ~, ~, -4.2821, ~, ~, ~, ~, ~ ] - [ -5.6265, ~, ~, ~, -3.0510, ~, ~, ~, ~, ~ ] - [ -8.7351, ~, ~, ~, -4.5777, ~, ~, ~, ~, ~ ] - [ -5.1098, ~, ~, ~, -2.2577, ~, ~, ~, ~, ~ ] - [ -6.3828, ~, ~, ~, -2.5691, ~, ~, ~, ~, ~ ] - [ -8.3844, ~, ~, ~, -3.3145, ~, ~, ~, ~, ~ ] - [ -5.4687, ~, ~, ~, -2.1560, ~, ~, ~, ~, ~ ] - [ -8.1832, ~, ~, ~, -3.3918, ~, ~, ~, ~, ~ ] - [ -10.1343, ~, ~, ~, -5.2348, ~, ~, ~, ~, ~ ] - [ -8.4079, ~, ~, ~, -4.5091, ~, ~, ~, ~, ~ ] - [ -10.1288, ~, ~, ~, -5.5673, ~, ~, ~, ~, ~ ] - [ -8.7195, ~, ~, ~, -4.2582, ~, ~, ~, ~, ~ ] - [ -11.2038, ~, ~, ~, -5.7266, ~, ~, ~, ~, ~ ] - [ -14.6897, ~, ~, ~, -7.3160, ~, ~, ~, ~, ~ ] - [ -11.9600, ~, ~, ~, -7.5197, ~, ~, ~, ~, ~ ] - [ -13.8545, ~, ~, ~, -8.6650, ~, ~, ~, ~, ~ ] - [ -12.2816, ~, ~, ~, -6.6983, ~, ~, ~, ~, ~ ] - [ -15.5440, ~, ~, ~, -8.7491, ~, ~, ~, ~, ~ ] - [ -5.7482, ~, ~, ~, -2.5776, ~, ~, ~, ~, ~ ] - [ -5.2040, ~, ~, ~, -2.8186, ~, ~, ~, ~, ~ ] - [ -6.0815, ~, ~, ~, -3.3293, ~, ~, ~, ~, ~ ] - [ -5.2179, ~, ~, ~, -2.4400, ~, ~, ~, ~, ~ ] - [ -6.4507, ~, ~, ~, -3.2262, ~, ~, ~, ~, ~ ] - [ -6.8319, ~, ~, ~, -3.1340, ~, ~, ~, ~, ~ ] - [ -5.4756, ~, ~, ~, -2.4947, ~, ~, ~, ~, ~ ] - [ -7.0343, ~, ~, ~, -3.1770, ~, ~, ~, ~, ~ ] - [ -5.3050, ~, ~, ~, -2.3473, ~, ~, ~, ~, ~ ] - [ -9.4184, ~, ~, ~, -4.3844, ~, ~, ~, ~, ~ ] - [ -6.7551, ~, ~, ~, -2.7335, ~, ~, ~, ~, ~ ] - [ -5.7959, ~, ~, ~, -2.5463, ~, ~, ~, ~, ~ ] - [ -8.0172, ~, ~, ~, -3.2004, ~, ~, ~, ~, ~ ] - [ -5.0267, ~, ~, ~, -2.0345, ~, ~, ~, ~, ~ ] - [ -8.4799, ~, ~, ~, -3.5072, ~, ~, ~, ~, ~ ] - [ -6.2790, ~, ~, ~, -3.1810, ~, ~, ~, ~, ~ ] - [ -3.2562, ~, ~, ~, -3.0090, ~, ~, ~, ~, ~ ] - [ -4.6752, ~, ~, ~, -3.5175, ~, ~, ~, ~, ~ ] - [ -4.3289, ~, ~, ~, -2.5712, ~, ~, ~, ~, ~ ] - [ -6.4742, ~, ~, ~, -3.5018, ~, ~, ~, ~, ~ ] # Results of the DFT calculations featured in the paper "B3LYP-D3(BJ)": - [ 3.4130, 0.1030, -1.5830, -2.3140, -2.4880, -2.3770, -2.1320, -1.3120, -0.5560, -0.1480 ] - [ 3.4080, -0.5270, -2.5610, -3.4580, -3.6820, -3.5380, -3.2090, -2.0220, -0.8130, -0.1940 ] - [ 2.0970, -0.9510, -2.5760, -3.2960, -3.4780, -3.3580, -3.0860, -2.0870, -0.9840, -0.3100 ] - [ 2.8890, -0.3870, -2.0570, -2.7790, -2.9580, -2.8440, -2.5860, -1.6710, -0.7270, -0.1960 ] - [ 3.0230, 0.5870, -0.6190, -1.1280, -1.2500, -1.1800, -1.0220, -0.5170, -0.1190, 0.0130 ] - [ 3.0200, 0.3490, -0.9840, -1.5440, -1.6810, -1.5940, -1.4100, -0.7990, -0.2660, -0.0360 ] - [ 1.1490, -3.4950, -6.1530, -7.4870, -7.8610, -7.6100, -7.0260, -4.7710, -2.1020, -0.4760 ] - [ 3.3630, 0.4500, -1.0300, -1.6600, -1.8150, -1.7200, -1.5090, -0.8020, -0.1820, 0.0370 ] - [ 3.1830, 0.0830, -1.5080, -2.1960, -2.3660, -2.2590, -2.0210, -1.1920, -0.3950, -0.0340 ] - [ -1.6820, -9.8760, -14.5170, -16.7360, -17.3340, -16.8960, -15.8350, -11.3630, -5.2640, -1.0030 ] - [ 2.5170, -0.4750, -1.9910, -2.6460, -2.8060, -2.7040, -2.4760, -1.6500, -0.7690, -0.2370 ] - [ 2.8110, -1.5750, -3.9300, -4.9690, -5.2290, -5.0570, -4.6650, -3.1770, -1.4460, -0.3700 ] - [ 2.8600, 0.2190, -1.0810, -1.6250, -1.7530, -1.6790, -1.5050, -0.9360, -0.4040, -0.1120 ] - [ 2.4970, 0.3380, -0.7170, -1.1560, -1.2620, -1.1990, -1.0620, -0.6180, -0.2310, -0.0420 ] - [ 3.1240, -0.1360, -1.7930, -2.4970, -2.6730, -2.5620, -2.3230, -1.4820, -0.6260, -0.1610 ] - [ 2.1680, -0.1500, -1.3050, -1.7860, -1.9030, -1.8300, -1.6710, -1.1300, -0.5870, -0.2190 ] - [ 2.5420, -0.4950, -2.0480, -2.7140, -2.8810, -2.7750, -2.5400, -1.7010, -0.8060, -0.2600 ] - [ 2.9610, -0.8300, -2.7650, -3.6020, -3.8120, -3.6760, -3.3780, -2.2820, -1.0830, -0.3340 ] - [ 2.6820, 0.8400, -0.0330, -0.3810, -0.4610, -0.4150, -0.3200, -0.0300, 0.1680, 0.1800 ] - [ 3.1050, -2.8780, -6.1940, -7.7420, -8.1430, -7.8810, -7.2750, -4.9760, -2.2880, -0.6020 ] - [ 4.1200, -0.0140, -2.1270, -3.0430, -3.2700, -3.1270, -2.8070, -1.6970, -0.6420, -0.1380 ] - [ 4.0050, 0.5930, -1.1310, -1.8640, -2.0470, -1.9370, -1.7000, -0.9210, -0.2900, -0.0450 ] - [ 1.5300, -6.4350, -10.8800, -12.9850, -13.5540, -13.1630, -12.2110, -8.3370, -3.4380, -0.5560 ] - [ 2.9630, -0.1630, -1.7730, -2.4680, -2.6420, -2.5300, -2.2820, -1.4100, -0.5630, -0.1420 ] - [ -0.5950, -6.6400, -10.0530, -11.6900, -12.1320, -11.8150, -11.0380, -7.7210, -3.3100, -0.5570 ] - [ 1.9210, 0.4520, -0.2430, -0.5190, -0.5840, -0.5490, -0.4750, -0.2550, -0.0870, -0.0190 ] - [ 3.4030, 0.4740, -0.9700, -1.5730, -1.7150, -1.6310, -1.4430, -0.8230, -0.2900, -0.0610 ] - [ 4.0160, 0.4500, -1.3200, -2.0620, -2.2400, -2.1330, -1.8980, -1.1060, -0.3910, -0.0810 ] - [ 5.1430, 0.3800, -2.0270, -3.0500, -3.3010, -3.1500, -2.8150, -1.6630, -0.5780, -0.1130 ] - [ 4.3940, -0.7570, -3.4940, -4.6770, -4.9740, -4.7820, -4.3490, -2.7610, -1.1050, -0.2520 ] - [ 3.9250, -0.1000, -2.1550, -3.0440, -3.2650, -3.1240, -2.8170, -1.7510, -0.7330, -0.1910 ] - [ 3.9360, 0.6300, -1.0330, -1.7400, -1.9090, -1.8050, -1.5770, -0.8410, -0.2380, -0.0060 ] - 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[ -5.6690, -14.2140, -18.6760, -20.5650, -20.8760, -20.1990, -18.9530, -14.2590, -8.2670, -3.0900 ] "TPSS-D3(OP)": - [ 4.0260, 0.8740, -0.8710, -1.7300, -2.0740, -2.0860, -1.9470, -1.3290, -0.5860, -0.1310 ] - [ 1.7540, -1.3840, -2.9200, -3.5080, -3.5820, -3.3970, -3.0940, -2.0460, -0.9050, -0.1930 ] - [ 0.2580, -2.0470, -3.0980, -3.4230, -3.3730, -3.1760, -2.9270, -2.1450, -1.0960, -0.3180 ] - [ 2.8120, -0.1670, -1.6780, -2.3390, -2.5440, -2.5090, -2.3550, -1.6470, -0.7680, -0.1820 ] - [ 3.4150, 1.1910, -0.0520, -0.7120, -1.0250, -1.0960, -1.0400, -0.6490, -0.1920, 0.0130 ] - [ 3.4170, 0.9860, -0.3410, -1.0460, -1.3580, -1.4430, -1.3660, -0.8980, -0.3380, -0.0350 ] - [ -2.1020, -6.3940, -8.6660, -9.5420, -9.4840, -8.8690, -7.9760, -5.1960, -2.3290, -0.5300 ] - [ 3.3150, 0.5970, -0.7840, -1.4180, -1.6210, -1.5980, -1.4620, -0.8940, -0.2860, 0.0290 ] - [ 3.2450, 0.2650, -1.2510, -1.9150, -2.1120, -2.0690, -1.9050, -1.2320, -0.4840, -0.0390 ] - [ -3.2430, -11.7680, -16.6620, -19.0490, -19.7360, -19.3120, -18.2050, -13.4210, -6.8180, -1.7810 ] - 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