--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: NCIA_IHB100x10 references: "10.1021/acs.jctc.9b01265": "J. Rezac, J. Chem. Theory Comput. 2020, 16, 4, 2355-2368" text: "CCSD(T)/CBS interaction energies of ionic H-bonds, 10-point dissociation curves" method_geometry: B3LYP-D3(BJ)/def2-QZVP minimum + scaling of closest contact distance along interaction coordinate method_energy: | First point and equlibrium geometry - composite CCSD(T)/CBS, CP-corrected, Helgaker extrapolation, frozen core: HF/aug-cc-pV5Z dMP2/aug-cc-pVQZ -> aug-cc-pV5Z dCCSD(T)/heavy-aug-cc-PVTZ Other points: same scheme with HF/aug-cc-pVQZ + dMP2/aug-cc-pVTZ -> aug-cc-pVQZ + dCCSD(T)/aug-cc-PVDZ, rescaled to the higher level units: kcal/mol groups_by: by the type of the interaction groups: - OHk-O - NHk-O - NHk-N - NHk-C - OH-Oa - OH-Na - OH-Ca - NH-Oa - NH-Na - NH-Ca - CH-Oa - CH-Na - CH-Ca 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: 01.001 oxonium ... methylcyanate 0.80 curve: 01.001 curve_name: oxonium ... methylcyanate curve_x: 0.80 shortname: 01.001_oxonium--methylcyanate_0.80 geometry: NCIA_IHB100x10:01.001_080 reference_value: -13.295 group: OHk-O tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 01.001 oxonium ... methylcyanate 0.85 curve: 01.001 curve_name: oxonium ... methylcyanate curve_x: 0.85 shortname: 01.001_oxonium--methylcyanate_0.85 geometry: NCIA_IHB100x10:01.001_085 reference_value: -18.082 group: OHk-O tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 01.001 oxonium ... methylcyanate 0.90 curve: 01.001 curve_name: oxonium ... methylcyanate curve_x: 0.90 shortname: 01.001_oxonium--methylcyanate_0.90 geometry: NCIA_IHB100x10:01.001_090 reference_value: -20.798 group: OHk-O tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 01.001 oxonium ... methylcyanate 0.95 curve: 01.001 curve_name: oxonium ... methylcyanate curve_x: 0.95 shortname: 01.001_oxonium--methylcyanate_0.95 geometry: NCIA_IHB100x10:01.001_095 reference_value: -22.093 group: OHk-O tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 01.001 oxonium ... methylcyanate 1.00 curve: 01.001 curve_name: oxonium ... methylcyanate curve_x: 1.00 shortname: 01.001_oxonium--methylcyanate_1.00 geometry: NCIA_IHB100x10:01.001_100 reference_value: -22.418 group: OHk-O tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 01.001 oxonium ... methylcyanate 1.05 curve: 01.001 curve_name: oxonium ... methylcyanate curve_x: 1.05 shortname: 01.001_oxonium--methylcyanate_1.05 geometry: NCIA_IHB100x10:01.001_105 reference_value: -22.089 group: OHk-O tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 01.001 oxonium ... methylcyanate 1.10 curve: 01.001 curve_name: oxonium ... methylcyanate curve_x: 1.10 shortname: 01.001_oxonium--methylcyanate_1.10 geometry: NCIA_IHB100x10:01.001_110 reference_value: -21.331 group: OHk-O tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 01.001 oxonium ... methylcyanate 1.25 curve: 01.001 curve_name: oxonium ... methylcyanate curve_x: 1.25 shortname: 01.001_oxonium--methylcyanate_1.25 geometry: NCIA_IHB100x10:01.001_125 reference_value: -17.862 group: OHk-O tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 01.001 oxonium ... methylcyanate 1.50 curve: 01.001 curve_name: oxonium ... methylcyanate curve_x: 1.50 shortname: 01.001_oxonium--methylcyanate_1.50 geometry: NCIA_IHB100x10:01.001_150 reference_value: -11.926 group: OHk-O tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 01.001 oxonium ... methylcyanate 2.00 curve: 01.001 curve_name: oxonium ... methylcyanate curve_x: 2.00 shortname: 01.001_oxonium--methylcyanate_2.00 geometry: NCIA_IHB100x10:01.001_200 reference_value: -5.124 group: OHk-O tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 02.001 ammonium ... acetaldehyde 0.80 curve: 02.001 curve_name: ammonium ... acetaldehyde curve_x: 0.80 shortname: 02.001_ammonium--acetaldehyde_0.80 geometry: NCIA_IHB100x10:02.001_080 reference_value: -17.878 group: NHk-O tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.001 ammonium ... acetaldehyde 0.85 curve: 02.001 curve_name: ammonium ... acetaldehyde curve_x: 0.85 shortname: 02.001_ammonium--acetaldehyde_0.85 geometry: NCIA_IHB100x10:02.001_085 reference_value: -22.021 group: NHk-O tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.001 ammonium ... acetaldehyde 0.90 curve: 02.001 curve_name: ammonium ... acetaldehyde curve_x: 0.90 shortname: 02.001_ammonium--acetaldehyde_0.90 geometry: NCIA_IHB100x10:02.001_090 reference_value: -24.486 group: NHk-O tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.001 ammonium ... acetaldehyde 0.95 curve: 02.001 curve_name: ammonium ... acetaldehyde curve_x: 0.95 shortname: 02.001_ammonium--acetaldehyde_0.95 geometry: NCIA_IHB100x10:02.001_095 reference_value: -25.765 group: NHk-O tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.001 ammonium ... acetaldehyde 1.00 curve: 02.001 curve_name: ammonium ... acetaldehyde curve_x: 1.00 shortname: 02.001_ammonium--acetaldehyde_1.00 geometry: NCIA_IHB100x10:02.001_100 reference_value: -26.207 group: NHk-O tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.001 ammonium ... acetaldehyde 1.05 curve: 02.001 curve_name: ammonium ... acetaldehyde curve_x: 1.05 shortname: 02.001_ammonium--acetaldehyde_1.05 geometry: NCIA_IHB100x10:02.001_105 reference_value: -26.067 group: NHk-O tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.001 ammonium ... acetaldehyde 1.10 curve: 02.001 curve_name: ammonium ... acetaldehyde curve_x: 1.10 shortname: 02.001_ammonium--acetaldehyde_1.10 geometry: NCIA_IHB100x10:02.001_110 reference_value: -25.533 group: NHk-O tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.001 ammonium ... acetaldehyde 1.25 curve: 02.001 curve_name: ammonium ... acetaldehyde curve_x: 1.25 shortname: 02.001_ammonium--acetaldehyde_1.25 geometry: NCIA_IHB100x10:02.001_125 reference_value: -22.742 group: NHk-O tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.001 ammonium ... acetaldehyde 1.50 curve: 02.001 curve_name: ammonium ... acetaldehyde curve_x: 1.50 shortname: 02.001_ammonium--acetaldehyde_1.50 geometry: NCIA_IHB100x10:02.001_150 reference_value: -17.500 group: NHk-O tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.001 ammonium ... acetaldehyde 2.00 curve: 02.001 curve_name: ammonium ... acetaldehyde curve_x: 2.00 shortname: 02.001_ammonium--acetaldehyde_2.00 geometry: NCIA_IHB100x10:02.001_200 reference_value: -10.518 group: NHk-O tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.002 ammonium ... dimethylcarbonate 0.80 curve: 02.002 curve_name: ammonium ... dimethylcarbonate curve_x: 0.80 shortname: 02.002_ammonium--dimethylcarbonate_0.80 geometry: NCIA_IHB100x10:02.002_080 reference_value: -28.052 group: NHk-O tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.002 ammonium ... dimethylcarbonate 0.85 curve: 02.002 curve_name: ammonium ... dimethylcarbonate curve_x: 0.85 shortname: 02.002_ammonium--dimethylcarbonate_0.85 geometry: NCIA_IHB100x10:02.002_085 reference_value: -32.554 group: NHk-O tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.002 ammonium ... dimethylcarbonate 0.90 curve: 02.002 curve_name: ammonium ... dimethylcarbonate curve_x: 0.90 shortname: 02.002_ammonium--dimethylcarbonate_0.90 geometry: NCIA_IHB100x10:02.002_090 reference_value: -35.217 group: NHk-O tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.002 ammonium ... dimethylcarbonate 0.95 curve: 02.002 curve_name: ammonium ... dimethylcarbonate curve_x: 0.95 shortname: 02.002_ammonium--dimethylcarbonate_0.95 geometry: NCIA_IHB100x10:02.002_095 reference_value: -36.576 group: NHk-O tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.002 ammonium ... dimethylcarbonate 1.00 curve: 02.002 curve_name: ammonium ... dimethylcarbonate curve_x: 1.00 shortname: 02.002_ammonium--dimethylcarbonate_1.00 geometry: NCIA_IHB100x10:02.002_100 reference_value: -37.009 group: NHk-O tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.002 ammonium ... dimethylcarbonate 1.05 curve: 02.002 curve_name: ammonium ... dimethylcarbonate curve_x: 1.05 shortname: 02.002_ammonium--dimethylcarbonate_1.05 geometry: NCIA_IHB100x10:02.002_105 reference_value: -36.788 group: NHk-O tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.002 ammonium ... dimethylcarbonate 1.10 curve: 02.002 curve_name: ammonium ... dimethylcarbonate curve_x: 1.10 shortname: 02.002_ammonium--dimethylcarbonate_1.10 geometry: NCIA_IHB100x10:02.002_110 reference_value: -36.116 group: NHk-O tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.002 ammonium ... dimethylcarbonate 1.25 curve: 02.002 curve_name: ammonium ... dimethylcarbonate curve_x: 1.25 shortname: 02.002_ammonium--dimethylcarbonate_1.25 geometry: NCIA_IHB100x10:02.002_125 reference_value: -32.678 group: NHk-O tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.002 ammonium ... dimethylcarbonate 1.50 curve: 02.002 curve_name: ammonium ... dimethylcarbonate curve_x: 1.50 shortname: 02.002_ammonium--dimethylcarbonate_1.50 geometry: NCIA_IHB100x10:02.002_150 reference_value: -26.023 group: NHk-O tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.002 ammonium ... dimethylcarbonate 2.00 curve: 02.002 curve_name: ammonium ... dimethylcarbonate curve_x: 2.00 shortname: 02.002_ammonium--dimethylcarbonate_2.00 geometry: NCIA_IHB100x10:02.002_200 reference_value: -16.494 group: NHk-O tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.003 ammonium ... dimethylether 0.80 curve: 02.003 curve_name: ammonium ... dimethylether curve_x: 0.80 shortname: 02.003_ammonium--dimethylether_0.80 geometry: NCIA_IHB100x10:02.003_080 reference_value: -18.927 group: NHk-O tags: "scaling0.80,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.003 ammonium ... dimethylether 0.85 curve: 02.003 curve_name: ammonium ... dimethylether curve_x: 0.85 shortname: 02.003_ammonium--dimethylether_0.85 geometry: NCIA_IHB100x10:02.003_085 reference_value: -23.229 group: NHk-O tags: "scaling0.85,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.003 ammonium ... dimethylether 0.90 curve: 02.003 curve_name: ammonium ... dimethylether curve_x: 0.90 shortname: 02.003_ammonium--dimethylether_0.90 geometry: NCIA_IHB100x10:02.003_090 reference_value: -25.748 group: NHk-O tags: "scaling0.90,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.003 ammonium ... dimethylether 0.95 curve: 02.003 curve_name: ammonium ... dimethylether curve_x: 0.95 shortname: 02.003_ammonium--dimethylether_0.95 geometry: NCIA_IHB100x10:02.003_095 reference_value: -27.017 group: NHk-O tags: "scaling0.95,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.003 ammonium ... dimethylether 1.00 curve: 02.003 curve_name: ammonium ... dimethylether curve_x: 1.00 shortname: 02.003_ammonium--dimethylether_1.00 geometry: NCIA_IHB100x10:02.003_100 reference_value: -27.408 group: NHk-O tags: "scaling1.00,equilibrium,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.003 ammonium ... dimethylether 1.05 curve: 02.003 curve_name: ammonium ... dimethylether curve_x: 1.05 shortname: 02.003_ammonium--dimethylether_1.05 geometry: NCIA_IHB100x10:02.003_105 reference_value: -27.189 group: NHk-O tags: "scaling1.05,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.003 ammonium ... dimethylether 1.10 curve: 02.003 curve_name: ammonium ... dimethylether curve_x: 1.10 shortname: 02.003_ammonium--dimethylether_1.10 geometry: NCIA_IHB100x10:02.003_110 reference_value: -26.554 group: NHk-O tags: "scaling1.10,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.003 ammonium ... dimethylether 1.25 curve: 02.003 curve_name: ammonium ... dimethylether curve_x: 1.25 shortname: 02.003_ammonium--dimethylether_1.25 geometry: NCIA_IHB100x10:02.003_125 reference_value: -23.399 group: NHk-O tags: "scaling1.25,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.003 ammonium ... dimethylether 1.50 curve: 02.003 curve_name: ammonium ... dimethylether curve_x: 1.50 shortname: 02.003_ammonium--dimethylether_1.50 geometry: NCIA_IHB100x10:02.003_150 reference_value: -17.546 group: NHk-O tags: "scaling1.50,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.003 ammonium ... dimethylether 2.00 curve: 02.003 curve_name: ammonium ... dimethylether curve_x: 2.00 shortname: 02.003_ammonium--dimethylether_2.00 geometry: NCIA_IHB100x10:02.003_200 reference_value: -9.845 group: NHk-O tags: "scaling2.0,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.004 ammonium ... nitromethane 0.80 curve: 02.004 curve_name: ammonium ... nitromethane curve_x: 0.80 shortname: 02.004_ammonium--nitromethane_0.80 geometry: NCIA_IHB100x10:02.004_080 reference_value: -17.987 group: NHk-O tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.004 ammonium ... nitromethane 0.85 curve: 02.004 curve_name: ammonium ... nitromethane curve_x: 0.85 shortname: 02.004_ammonium--nitromethane_0.85 geometry: NCIA_IHB100x10:02.004_085 reference_value: -21.448 group: NHk-O tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.004 ammonium ... nitromethane 0.90 curve: 02.004 curve_name: ammonium ... nitromethane curve_x: 0.90 shortname: 02.004_ammonium--nitromethane_0.90 geometry: NCIA_IHB100x10:02.004_090 reference_value: -23.487 group: NHk-O tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.004 ammonium ... nitromethane 0.95 curve: 02.004 curve_name: ammonium ... nitromethane curve_x: 0.95 shortname: 02.004_ammonium--nitromethane_0.95 geometry: NCIA_IHB100x10:02.004_095 reference_value: -24.522 group: NHk-O tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.004 ammonium ... nitromethane 1.00 curve: 02.004 curve_name: ammonium ... nitromethane curve_x: 1.00 shortname: 02.004_ammonium--nitromethane_1.00 geometry: NCIA_IHB100x10:02.004_100 reference_value: -24.849 group: NHk-O tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.004 ammonium ... nitromethane 1.05 curve: 02.004 curve_name: ammonium ... nitromethane curve_x: 1.05 shortname: 02.004_ammonium--nitromethane_1.05 geometry: NCIA_IHB100x10:02.004_105 reference_value: -24.690 group: NHk-O tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.004 ammonium ... nitromethane 1.10 curve: 02.004 curve_name: ammonium ... nitromethane curve_x: 1.10 shortname: 02.004_ammonium--nitromethane_1.10 geometry: NCIA_IHB100x10:02.004_110 reference_value: -24.202 group: NHk-O tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.004 ammonium ... nitromethane 1.25 curve: 02.004 curve_name: ammonium ... nitromethane curve_x: 1.25 shortname: 02.004_ammonium--nitromethane_1.25 geometry: NCIA_IHB100x10:02.004_125 reference_value: -21.757 group: NHk-O tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.004 ammonium ... nitromethane 1.50 curve: 02.004 curve_name: ammonium ... nitromethane curve_x: 1.50 shortname: 02.004_ammonium--nitromethane_1.50 geometry: NCIA_IHB100x10:02.004_150 reference_value: -17.201 group: NHk-O tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.004 ammonium ... nitromethane 2.00 curve: 02.004 curve_name: ammonium ... nitromethane curve_x: 2.00 shortname: 02.004_ammonium--nitromethane_2.00 geometry: NCIA_IHB100x10:02.004_200 reference_value: -10.951 group: NHk-O tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.005 guanidinium ... nitrosomethane 0.80 curve: 02.005 curve_name: guanidinium ... nitrosomethane curve_x: 0.80 shortname: 02.005_guanidinium--nitrosomethane_0.80 geometry: NCIA_IHB100x10:02.005_080 reference_value: -10.144 group: NHk-O tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 02.005 guanidinium ... nitrosomethane 0.85 curve: 02.005 curve_name: guanidinium ... nitrosomethane curve_x: 0.85 shortname: 02.005_guanidinium--nitrosomethane_0.85 geometry: NCIA_IHB100x10:02.005_085 reference_value: -14.029 group: NHk-O tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 02.005 guanidinium ... nitrosomethane 0.90 curve: 02.005 curve_name: guanidinium ... nitrosomethane curve_x: 0.90 shortname: 02.005_guanidinium--nitrosomethane_0.90 geometry: NCIA_IHB100x10:02.005_090 reference_value: -16.290 group: NHk-O tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 02.005 guanidinium ... nitrosomethane 0.95 curve: 02.005 curve_name: guanidinium ... nitrosomethane curve_x: 0.95 shortname: 02.005_guanidinium--nitrosomethane_0.95 geometry: NCIA_IHB100x10:02.005_095 reference_value: -17.415 group: NHk-O tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 02.005 guanidinium ... nitrosomethane 1.00 curve: 02.005 curve_name: guanidinium ... nitrosomethane curve_x: 1.00 shortname: 02.005_guanidinium--nitrosomethane_1.00 geometry: NCIA_IHB100x10:02.005_100 reference_value: -17.760 group: NHk-O tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 02.005 guanidinium ... nitrosomethane 1.05 curve: 02.005 curve_name: guanidinium ... nitrosomethane curve_x: 1.05 shortname: 02.005_guanidinium--nitrosomethane_1.05 geometry: NCIA_IHB100x10:02.005_105 reference_value: -17.585 group: NHk-O tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 02.005 guanidinium ... nitrosomethane 1.10 curve: 02.005 curve_name: guanidinium ... nitrosomethane curve_x: 1.10 shortname: 02.005_guanidinium--nitrosomethane_1.10 geometry: NCIA_IHB100x10:02.005_110 reference_value: -17.076 group: NHk-O tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 02.005 guanidinium ... nitrosomethane 1.25 curve: 02.005 curve_name: guanidinium ... nitrosomethane curve_x: 1.25 shortname: 02.005_guanidinium--nitrosomethane_1.25 geometry: NCIA_IHB100x10:02.005_125 reference_value: -14.678 group: NHk-O tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 02.005 guanidinium ... nitrosomethane 1.50 curve: 02.005 curve_name: guanidinium ... nitrosomethane curve_x: 1.50 shortname: 02.005_guanidinium--nitrosomethane_1.50 geometry: NCIA_IHB100x10:02.005_150 reference_value: -10.687 group: NHk-O tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.005 guanidinium ... nitrosomethane 2.00 curve: 02.005 curve_name: guanidinium ... nitrosomethane curve_x: 2.00 shortname: 02.005_guanidinium--nitrosomethane_2.00 geometry: NCIA_IHB100x10:02.005_200 reference_value: -6.117 group: NHk-O tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 02.006 imidazolium ... acetone 0.80 curve: 02.006 curve_name: imidazolium ... acetone curve_x: 0.80 shortname: 02.006_imidazolium--acetone_0.80 geometry: NCIA_IHB100x10:02.006_080 reference_value: -14.863 group: NHk-O tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.006 imidazolium ... acetone 0.85 curve: 02.006 curve_name: imidazolium ... acetone curve_x: 0.85 shortname: 02.006_imidazolium--acetone_0.85 geometry: NCIA_IHB100x10:02.006_085 reference_value: -18.560 group: NHk-O tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.006 imidazolium ... acetone 0.90 curve: 02.006 curve_name: imidazolium ... acetone curve_x: 0.90 shortname: 02.006_imidazolium--acetone_0.90 geometry: NCIA_IHB100x10:02.006_090 reference_value: -20.731 group: NHk-O tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.006 imidazolium ... acetone 0.95 curve: 02.006 curve_name: imidazolium ... acetone curve_x: 0.95 shortname: 02.006_imidazolium--acetone_0.95 geometry: NCIA_IHB100x10:02.006_095 reference_value: -21.831 group: NHk-O tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.006 imidazolium ... acetone 1.00 curve: 02.006 curve_name: imidazolium ... acetone curve_x: 1.00 shortname: 02.006_imidazolium--acetone_1.00 geometry: NCIA_IHB100x10:02.006_100 reference_value: -22.184 group: NHk-O tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.006 imidazolium ... acetone 1.05 curve: 02.006 curve_name: imidazolium ... acetone curve_x: 1.05 shortname: 02.006_imidazolium--acetone_1.05 geometry: NCIA_IHB100x10:02.006_105 reference_value: -22.026 group: NHk-O tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.006 imidazolium ... acetone 1.10 curve: 02.006 curve_name: imidazolium ... acetone curve_x: 1.10 shortname: 02.006_imidazolium--acetone_1.10 geometry: NCIA_IHB100x10:02.006_110 reference_value: -21.527 group: NHk-O tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.006 imidazolium ... acetone 1.25 curve: 02.006 curve_name: imidazolium ... acetone curve_x: 1.25 shortname: 02.006_imidazolium--acetone_1.25 geometry: NCIA_IHB100x10:02.006_125 reference_value: -19.045 group: NHk-O tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.006 imidazolium ... acetone 1.50 curve: 02.006 curve_name: imidazolium ... acetone curve_x: 1.50 shortname: 02.006_imidazolium--acetone_1.50 geometry: NCIA_IHB100x10:02.006_150 reference_value: -14.556 group: NHk-O tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.006 imidazolium ... acetone 2.00 curve: 02.006 curve_name: imidazolium ... acetone curve_x: 2.00 shortname: 02.006_imidazolium--acetone_2.00 geometry: NCIA_IHB100x10:02.006_200 reference_value: -8.762 group: NHk-O tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.007 imidazolium ... N-methylacetamide 0.80 curve: 02.007 curve_name: imidazolium ... N-methylacetamide curve_x: 0.80 shortname: 02.007_imidazolium--Nmethylacetamide_0.80 geometry: NCIA_IHB100x10:02.007_080 reference_value: -21.917 group: NHk-O tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 02.007 imidazolium ... N-methylacetamide 0.85 curve: 02.007 curve_name: imidazolium ... N-methylacetamide curve_x: 0.85 shortname: 02.007_imidazolium--Nmethylacetamide_0.85 geometry: NCIA_IHB100x10:02.007_085 reference_value: -26.063 group: NHk-O tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 02.007 imidazolium ... N-methylacetamide 0.90 curve: 02.007 curve_name: imidazolium ... N-methylacetamide curve_x: 0.90 shortname: 02.007_imidazolium--Nmethylacetamide_0.90 geometry: NCIA_IHB100x10:02.007_090 reference_value: -28.491 group: NHk-O tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 02.007 imidazolium ... N-methylacetamide 0.95 curve: 02.007 curve_name: imidazolium ... N-methylacetamide curve_x: 0.95 shortname: 02.007_imidazolium--Nmethylacetamide_0.95 geometry: NCIA_IHB100x10:02.007_095 reference_value: -29.708 group: NHk-O tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 02.007 imidazolium ... N-methylacetamide 1.00 curve: 02.007 curve_name: imidazolium ... N-methylacetamide curve_x: 1.00 shortname: 02.007_imidazolium--Nmethylacetamide_1.00 geometry: NCIA_IHB100x10:02.007_100 reference_value: -30.073 group: NHk-O tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 02.007 imidazolium ... N-methylacetamide 1.05 curve: 02.007 curve_name: imidazolium ... N-methylacetamide curve_x: 1.05 shortname: 02.007_imidazolium--Nmethylacetamide_1.05 geometry: NCIA_IHB100x10:02.007_105 reference_value: -29.846 group: NHk-O tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 02.007 imidazolium ... N-methylacetamide 1.10 curve: 02.007 curve_name: imidazolium ... N-methylacetamide curve_x: 1.10 shortname: 02.007_imidazolium--Nmethylacetamide_1.10 geometry: NCIA_IHB100x10:02.007_110 reference_value: -29.216 group: NHk-O tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 02.007 imidazolium ... N-methylacetamide 1.25 curve: 02.007 curve_name: imidazolium ... N-methylacetamide curve_x: 1.25 shortname: 02.007_imidazolium--Nmethylacetamide_1.25 geometry: NCIA_IHB100x10:02.007_125 reference_value: -26.108 group: NHk-O tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 02.007 imidazolium ... N-methylacetamide 1.50 curve: 02.007 curve_name: imidazolium ... N-methylacetamide curve_x: 1.50 shortname: 02.007_imidazolium--Nmethylacetamide_1.50 geometry: NCIA_IHB100x10:02.007_150 reference_value: -20.320 group: NHk-O tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.007 imidazolium ... N-methylacetamide 2.00 curve: 02.007 curve_name: imidazolium ... N-methylacetamide curve_x: 2.00 shortname: 02.007_imidazolium--Nmethylacetamide_2.00 geometry: NCIA_IHB100x10:02.007_200 reference_value: -12.469 group: NHk-O tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 02.008 imidazolium ... phenol 0.80 curve: 02.008 curve_name: imidazolium ... phenol curve_x: 0.80 shortname: 02.008_imidazolium--phenol_0.80 geometry: NCIA_IHB100x10:02.008_080 reference_value: -11.185 group: NHk-O tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.008 imidazolium ... phenol 0.85 curve: 02.008 curve_name: imidazolium ... phenol curve_x: 0.85 shortname: 02.008_imidazolium--phenol_0.85 geometry: NCIA_IHB100x10:02.008_085 reference_value: -14.521 group: NHk-O tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.008 imidazolium ... phenol 0.90 curve: 02.008 curve_name: imidazolium ... phenol curve_x: 0.90 shortname: 02.008_imidazolium--phenol_0.90 geometry: NCIA_IHB100x10:02.008_090 reference_value: -16.445 group: NHk-O tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.008 imidazolium ... phenol 0.95 curve: 02.008 curve_name: imidazolium ... phenol curve_x: 0.95 shortname: 02.008_imidazolium--phenol_0.95 geometry: NCIA_IHB100x10:02.008_095 reference_value: -17.381 group: NHk-O tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.008 imidazolium ... phenol 1.00 curve: 02.008 curve_name: imidazolium ... phenol curve_x: 1.00 shortname: 02.008_imidazolium--phenol_1.00 geometry: NCIA_IHB100x10:02.008_100 reference_value: -17.640 group: NHk-O tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.008 imidazolium ... phenol 1.05 curve: 02.008 curve_name: imidazolium ... phenol curve_x: 1.05 shortname: 02.008_imidazolium--phenol_1.05 geometry: NCIA_IHB100x10:02.008_105 reference_value: -17.441 group: NHk-O tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.008 imidazolium ... phenol 1.10 curve: 02.008 curve_name: imidazolium ... phenol curve_x: 1.10 shortname: 02.008_imidazolium--phenol_1.10 geometry: NCIA_IHB100x10:02.008_110 reference_value: -16.945 group: NHk-O tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.008 imidazolium ... phenol 1.25 curve: 02.008 curve_name: imidazolium ... phenol curve_x: 1.25 shortname: 02.008_imidazolium--phenol_1.25 geometry: NCIA_IHB100x10:02.008_125 reference_value: -14.651 group: NHk-O tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.008 imidazolium ... phenol 1.50 curve: 02.008 curve_name: imidazolium ... phenol curve_x: 1.50 shortname: 02.008_imidazolium--phenol_1.50 geometry: NCIA_IHB100x10:02.008_150 reference_value: -10.724 group: NHk-O tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.008 imidazolium ... phenol 2.00 curve: 02.008 curve_name: imidazolium ... phenol curve_x: 2.00 shortname: 02.008_imidazolium--phenol_2.00 geometry: NCIA_IHB100x10:02.008_200 reference_value: -5.985 group: NHk-O tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.009 trimethylammonium ... acetaldehyde 0.80 curve: 02.009 curve_name: trimethylammonium ... acetaldehyde curve_x: 0.80 shortname: 02.009_trimethylammonium--acetaldehyde_0.80 geometry: NCIA_IHB100x10:02.009_080 reference_value: -13.106 group: NHk-O tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.009 trimethylammonium ... acetaldehyde 0.85 curve: 02.009 curve_name: trimethylammonium ... acetaldehyde curve_x: 0.85 shortname: 02.009_trimethylammonium--acetaldehyde_0.85 geometry: NCIA_IHB100x10:02.009_085 reference_value: -16.571 group: NHk-O tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.009 trimethylammonium ... acetaldehyde 0.90 curve: 02.009 curve_name: trimethylammonium ... acetaldehyde curve_x: 0.90 shortname: 02.009_trimethylammonium--acetaldehyde_0.90 geometry: NCIA_IHB100x10:02.009_090 reference_value: -18.611 group: NHk-O tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.009 trimethylammonium ... acetaldehyde 0.95 curve: 02.009 curve_name: trimethylammonium ... acetaldehyde curve_x: 0.95 shortname: 02.009_trimethylammonium--acetaldehyde_0.95 geometry: NCIA_IHB100x10:02.009_095 reference_value: -19.651 group: NHk-O tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.009 trimethylammonium ... acetaldehyde 1.00 curve: 02.009 curve_name: trimethylammonium ... acetaldehyde curve_x: 1.00 shortname: 02.009_trimethylammonium--acetaldehyde_1.00 geometry: NCIA_IHB100x10:02.009_100 reference_value: -19.996 group: NHk-O tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.009 trimethylammonium ... acetaldehyde 1.05 curve: 02.009 curve_name: trimethylammonium ... acetaldehyde curve_x: 1.05 shortname: 02.009_trimethylammonium--acetaldehyde_1.05 geometry: NCIA_IHB100x10:02.009_105 reference_value: -19.870 group: NHk-O tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.009 trimethylammonium ... acetaldehyde 1.10 curve: 02.009 curve_name: trimethylammonium ... acetaldehyde curve_x: 1.10 shortname: 02.009_trimethylammonium--acetaldehyde_1.10 geometry: NCIA_IHB100x10:02.009_110 reference_value: -19.432 group: NHk-O tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.009 trimethylammonium ... acetaldehyde 1.25 curve: 02.009 curve_name: trimethylammonium ... acetaldehyde curve_x: 1.25 shortname: 02.009_trimethylammonium--acetaldehyde_1.25 geometry: NCIA_IHB100x10:02.009_125 reference_value: -17.234 group: NHk-O tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.009 trimethylammonium ... acetaldehyde 1.50 curve: 02.009 curve_name: trimethylammonium ... acetaldehyde curve_x: 1.50 shortname: 02.009_trimethylammonium--acetaldehyde_1.50 geometry: NCIA_IHB100x10:02.009_150 reference_value: -13.288 group: NHk-O tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.009 trimethylammonium ... acetaldehyde 2.00 curve: 02.009 curve_name: trimethylammonium ... acetaldehyde curve_x: 2.00 shortname: 02.009_trimethylammonium--acetaldehyde_2.00 geometry: NCIA_IHB100x10:02.009_200 reference_value: -8.228 group: NHk-O tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.010 trimethylammonium ... acetamide 0.80 curve: 02.010 curve_name: trimethylammonium ... acetamide curve_x: 0.80 shortname: 02.010_trimethylammonium--acetamide_0.80 geometry: NCIA_IHB100x10:02.010_080 reference_value: -20.109 group: NHk-O tags: "scaling0.80,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.010 trimethylammonium ... acetamide 0.85 curve: 02.010 curve_name: trimethylammonium ... acetamide curve_x: 0.85 shortname: 02.010_trimethylammonium--acetamide_0.85 geometry: NCIA_IHB100x10:02.010_085 reference_value: -24.080 group: NHk-O tags: "scaling0.85,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.010 trimethylammonium ... acetamide 0.90 curve: 02.010 curve_name: trimethylammonium ... acetamide curve_x: 0.90 shortname: 02.010_trimethylammonium--acetamide_0.90 geometry: NCIA_IHB100x10:02.010_090 reference_value: -26.434 group: NHk-O tags: "scaling0.90,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.010 trimethylammonium ... acetamide 0.95 curve: 02.010 curve_name: trimethylammonium ... acetamide curve_x: 0.95 shortname: 02.010_trimethylammonium--acetamide_0.95 geometry: NCIA_IHB100x10:02.010_095 reference_value: -27.637 group: NHk-O tags: "scaling0.95,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.010 trimethylammonium ... acetamide 1.00 curve: 02.010 curve_name: trimethylammonium ... acetamide curve_x: 1.00 shortname: 02.010_trimethylammonium--acetamide_1.00 geometry: NCIA_IHB100x10:02.010_100 reference_value: -28.028 group: NHk-O tags: "scaling1.00,equilibrium,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.010 trimethylammonium ... acetamide 1.05 curve: 02.010 curve_name: trimethylammonium ... acetamide curve_x: 1.05 shortname: 02.010_trimethylammonium--acetamide_1.05 geometry: NCIA_IHB100x10:02.010_105 reference_value: -27.856 group: NHk-O tags: "scaling1.05,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.010 trimethylammonium ... acetamide 1.10 curve: 02.010 curve_name: trimethylammonium ... acetamide curve_x: 1.10 shortname: 02.010_trimethylammonium--acetamide_1.10 geometry: NCIA_IHB100x10:02.010_110 reference_value: -27.301 group: NHk-O tags: "scaling1.10,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.010 trimethylammonium ... acetamide 1.25 curve: 02.010 curve_name: trimethylammonium ... acetamide curve_x: 1.25 shortname: 02.010_trimethylammonium--acetamide_1.25 geometry: NCIA_IHB100x10:02.010_125 reference_value: -24.484 group: NHk-O tags: "scaling1.25,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.010 trimethylammonium ... acetamide 1.50 curve: 02.010 curve_name: trimethylammonium ... acetamide curve_x: 1.50 shortname: 02.010_trimethylammonium--acetamide_1.50 geometry: NCIA_IHB100x10:02.010_150 reference_value: -19.225 group: NHk-O tags: "scaling1.50,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.010 trimethylammonium ... acetamide 2.00 curve: 02.010 curve_name: trimethylammonium ... acetamide curve_x: 2.00 shortname: 02.010_trimethylammonium--acetamide_2.00 geometry: NCIA_IHB100x10:02.010_200 reference_value: -12.093 group: NHk-O tags: "scaling2.0,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.011 trimethylammonium ... acetic acid 0.80 curve: 02.011 curve_name: trimethylammonium ... acetic acid curve_x: 0.80 shortname: 02.011_trimethylammonium--aceticacid_0.80 geometry: NCIA_IHB100x10:02.011_080 reference_value: -13.088 group: NHk-O tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 02.011 trimethylammonium ... acetic acid 0.85 curve: 02.011 curve_name: trimethylammonium ... acetic acid curve_x: 0.85 shortname: 02.011_trimethylammonium--aceticacid_0.85 geometry: NCIA_IHB100x10:02.011_085 reference_value: -16.661 group: NHk-O tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 02.011 trimethylammonium ... acetic acid 0.90 curve: 02.011 curve_name: trimethylammonium ... acetic acid curve_x: 0.90 shortname: 02.011_trimethylammonium--aceticacid_0.90 geometry: NCIA_IHB100x10:02.011_090 reference_value: -18.771 group: NHk-O tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 02.011 trimethylammonium ... acetic acid 0.95 curve: 02.011 curve_name: trimethylammonium ... acetic acid curve_x: 0.95 shortname: 02.011_trimethylammonium--aceticacid_0.95 geometry: NCIA_IHB100x10:02.011_095 reference_value: -19.851 group: NHk-O tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 02.011 trimethylammonium ... acetic acid 1.00 curve: 02.011 curve_name: trimethylammonium ... acetic acid curve_x: 1.00 shortname: 02.011_trimethylammonium--aceticacid_1.00 geometry: NCIA_IHB100x10:02.011_100 reference_value: -20.213 group: NHk-O tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 02.011 trimethylammonium ... acetic acid 1.05 curve: 02.011 curve_name: trimethylammonium ... acetic acid curve_x: 1.05 shortname: 02.011_trimethylammonium--aceticacid_1.05 geometry: NCIA_IHB100x10:02.011_105 reference_value: -20.084 group: NHk-O tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 02.011 trimethylammonium ... acetic acid 1.10 curve: 02.011 curve_name: trimethylammonium ... acetic acid curve_x: 1.10 shortname: 02.011_trimethylammonium--aceticacid_1.10 geometry: NCIA_IHB100x10:02.011_110 reference_value: -19.629 group: NHk-O tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 02.011 trimethylammonium ... acetic acid 1.25 curve: 02.011 curve_name: trimethylammonium ... acetic acid curve_x: 1.25 shortname: 02.011_trimethylammonium--aceticacid_1.25 geometry: NCIA_IHB100x10:02.011_125 reference_value: -17.328 group: NHk-O tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 02.011 trimethylammonium ... acetic acid 1.50 curve: 02.011 curve_name: trimethylammonium ... acetic acid curve_x: 1.50 shortname: 02.011_trimethylammonium--aceticacid_1.50 geometry: NCIA_IHB100x10:02.011_150 reference_value: -13.169 group: NHk-O tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.011 trimethylammonium ... acetic acid 2.00 curve: 02.011 curve_name: trimethylammonium ... acetic acid curve_x: 2.00 shortname: 02.011_trimethylammonium--aceticacid_2.00 geometry: NCIA_IHB100x10:02.011_200 reference_value: -7.844 group: NHk-O tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 02.012 trimethylammonium ... nitrosomethane 0.80 curve: 02.012 curve_name: trimethylammonium ... nitrosomethane curve_x: 0.80 shortname: 02.012_trimethylammonium--nitrosomethane_0.80 geometry: NCIA_IHB100x10:02.012_080 reference_value: -9.783 group: NHk-O tags: "scaling0.80,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.012 trimethylammonium ... nitrosomethane 0.85 curve: 02.012 curve_name: trimethylammonium ... nitrosomethane curve_x: 0.85 shortname: 02.012_trimethylammonium--nitrosomethane_0.85 geometry: NCIA_IHB100x10:02.012_085 reference_value: -12.947 group: NHk-O tags: "scaling0.85,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.012 trimethylammonium ... nitrosomethane 0.90 curve: 02.012 curve_name: trimethylammonium ... nitrosomethane curve_x: 0.90 shortname: 02.012_trimethylammonium--nitrosomethane_0.90 geometry: NCIA_IHB100x10:02.012_090 reference_value: -14.802 group: NHk-O tags: "scaling0.90,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.012 trimethylammonium ... nitrosomethane 0.95 curve: 02.012 curve_name: trimethylammonium ... nitrosomethane curve_x: 0.95 shortname: 02.012_trimethylammonium--nitrosomethane_0.95 geometry: NCIA_IHB100x10:02.012_095 reference_value: -15.746 group: NHk-O tags: "scaling0.95,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.012 trimethylammonium ... nitrosomethane 1.00 curve: 02.012 curve_name: trimethylammonium ... nitrosomethane curve_x: 1.00 shortname: 02.012_trimethylammonium--nitrosomethane_1.00 geometry: NCIA_IHB100x10:02.012_100 reference_value: -16.062 group: NHk-O tags: "scaling1.00,equilibrium,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.012 trimethylammonium ... nitrosomethane 1.05 curve: 02.012 curve_name: trimethylammonium ... nitrosomethane curve_x: 1.05 shortname: 02.012_trimethylammonium--nitrosomethane_1.05 geometry: NCIA_IHB100x10:02.012_105 reference_value: -15.956 group: NHk-O tags: "scaling1.05,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.012 trimethylammonium ... nitrosomethane 1.10 curve: 02.012 curve_name: trimethylammonium ... nitrosomethane curve_x: 1.10 shortname: 02.012_trimethylammonium--nitrosomethane_1.10 geometry: NCIA_IHB100x10:02.012_110 reference_value: -15.577 group: NHk-O tags: "scaling1.10,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.012 trimethylammonium ... nitrosomethane 1.25 curve: 02.012 curve_name: trimethylammonium ... nitrosomethane curve_x: 1.25 shortname: 02.012_trimethylammonium--nitrosomethane_1.25 geometry: NCIA_IHB100x10:02.012_125 reference_value: -13.688 group: NHk-O tags: "scaling1.25,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.012 trimethylammonium ... nitrosomethane 1.50 curve: 02.012 curve_name: trimethylammonium ... nitrosomethane curve_x: 1.50 shortname: 02.012_trimethylammonium--nitrosomethane_1.50 geometry: NCIA_IHB100x10:02.012_150 reference_value: -10.388 group: NHk-O tags: "scaling1.50,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.012 trimethylammonium ... nitrosomethane 2.00 curve: 02.012 curve_name: trimethylammonium ... nitrosomethane curve_x: 2.00 shortname: 02.012_trimethylammonium--nitrosomethane_2.00 geometry: NCIA_IHB100x10:02.012_200 reference_value: -6.337 group: NHk-O tags: "scaling2.0,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.013 guanidinium ... acetamide 0.80 curve: 02.013 curve_name: guanidinium ... acetamide curve_x: 0.80 shortname: 02.013_guanidinium--acetamide_0.80 geometry: NCIA_IHB100x10:02.013_080 reference_value: -23.197 group: NHk-O tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.013 guanidinium ... acetamide 0.85 curve: 02.013 curve_name: guanidinium ... acetamide curve_x: 0.85 shortname: 02.013_guanidinium--acetamide_0.85 geometry: NCIA_IHB100x10:02.013_085 reference_value: -26.239 group: NHk-O tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.013 guanidinium ... acetamide 0.90 curve: 02.013 curve_name: guanidinium ... acetamide curve_x: 0.90 shortname: 02.013_guanidinium--acetamide_0.90 geometry: NCIA_IHB100x10:02.013_090 reference_value: -28.018 group: NHk-O tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.013 guanidinium ... acetamide 0.95 curve: 02.013 curve_name: guanidinium ... acetamide curve_x: 0.95 shortname: 02.013_guanidinium--acetamide_0.95 geometry: NCIA_IHB100x10:02.013_095 reference_value: -28.898 group: NHk-O tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.013 guanidinium ... acetamide 1.00 curve: 02.013 curve_name: guanidinium ... acetamide curve_x: 1.00 shortname: 02.013_guanidinium--acetamide_1.00 geometry: NCIA_IHB100x10:02.013_100 reference_value: -29.14 group: NHk-O tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.013 guanidinium ... acetamide 1.05 curve: 02.013 curve_name: guanidinium ... acetamide curve_x: 1.05 shortname: 02.013_guanidinium--acetamide_1.05 geometry: NCIA_IHB100x10:02.013_105 reference_value: -28.933 group: NHk-O tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.013 guanidinium ... acetamide 1.10 curve: 02.013 curve_name: guanidinium ... acetamide curve_x: 1.10 shortname: 02.013_guanidinium--acetamide_1.10 geometry: NCIA_IHB100x10:02.013_110 reference_value: -28.413 group: NHk-O tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.013 guanidinium ... acetamide 1.25 curve: 02.013 curve_name: guanidinium ... acetamide curve_x: 1.25 shortname: 02.013_guanidinium--acetamide_1.25 geometry: NCIA_IHB100x10:02.013_125 reference_value: -25.842 group: NHk-O tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.013 guanidinium ... acetamide 1.50 curve: 02.013 curve_name: guanidinium ... acetamide curve_x: 1.50 shortname: 02.013_guanidinium--acetamide_1.50 geometry: NCIA_IHB100x10:02.013_150 reference_value: -20.733 group: NHk-O tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.013 guanidinium ... acetamide 2.00 curve: 02.013 curve_name: guanidinium ... acetamide curve_x: 2.00 shortname: 02.013_guanidinium--acetamide_2.00 geometry: NCIA_IHB100x10:02.013_200 reference_value: -12.934 group: NHk-O tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.014 guanidinium ... furan 0.80 curve: 02.014 curve_name: guanidinium ... furan curve_x: 0.80 shortname: 02.014_guanidinium--furan_0.80 geometry: NCIA_IHB100x10:02.014_080 reference_value: -8.418 group: NHk-O tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 02.014 guanidinium ... furan 0.85 curve: 02.014 curve_name: guanidinium ... furan curve_x: 0.85 shortname: 02.014_guanidinium--furan_0.85 geometry: NCIA_IHB100x10:02.014_085 reference_value: -11.337 group: NHk-O tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 02.014 guanidinium ... furan 0.90 curve: 02.014 curve_name: guanidinium ... furan curve_x: 0.90 shortname: 02.014_guanidinium--furan_0.90 geometry: NCIA_IHB100x10:02.014_090 reference_value: -13.046 group: NHk-O tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 02.014 guanidinium ... furan 0.95 curve: 02.014 curve_name: guanidinium ... furan curve_x: 0.95 shortname: 02.014_guanidinium--furan_0.95 geometry: NCIA_IHB100x10:02.014_095 reference_value: -13.878 group: NHk-O tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 02.014 guanidinium ... furan 1.00 curve: 02.014 curve_name: guanidinium ... furan curve_x: 1.00 shortname: 02.014_guanidinium--furan_1.00 geometry: NCIA_IHB100x10:02.014_100 reference_value: -14.094 group: NHk-O tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 02.014 guanidinium ... furan 1.05 curve: 02.014 curve_name: guanidinium ... furan curve_x: 1.05 shortname: 02.014_guanidinium--furan_1.05 geometry: NCIA_IHB100x10:02.014_105 reference_value: -13.889 group: NHk-O tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 02.014 guanidinium ... furan 1.10 curve: 02.014 curve_name: guanidinium ... furan curve_x: 1.10 shortname: 02.014_guanidinium--furan_1.10 geometry: NCIA_IHB100x10:02.014_110 reference_value: -13.407 group: NHk-O tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 02.014 guanidinium ... furan 1.25 curve: 02.014 curve_name: guanidinium ... furan curve_x: 1.25 shortname: 02.014_guanidinium--furan_1.25 geometry: NCIA_IHB100x10:02.014_125 reference_value: -11.234 group: NHk-O tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 02.014 guanidinium ... furan 1.50 curve: 02.014 curve_name: guanidinium ... furan curve_x: 1.50 shortname: 02.014_guanidinium--furan_1.50 geometry: NCIA_IHB100x10:02.014_150 reference_value: -7.667 group: NHk-O tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.014 guanidinium ... furan 2.00 curve: 02.014 curve_name: guanidinium ... furan curve_x: 2.00 shortname: 02.014_guanidinium--furan_2.00 geometry: NCIA_IHB100x10:02.014_200 reference_value: -3.747 group: NHk-O tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 02.015 guanidinium ... nitromethane 0.80 curve: 02.015 curve_name: guanidinium ... nitromethane curve_x: 0.80 shortname: 02.015_guanidinium--nitromethane_0.80 geometry: NCIA_IHB100x10:02.015_080 reference_value: -11.911 group: NHk-O tags: "scaling0.80,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.015 guanidinium ... nitromethane 0.85 curve: 02.015 curve_name: guanidinium ... nitromethane curve_x: 0.85 shortname: 02.015_guanidinium--nitromethane_0.85 geometry: NCIA_IHB100x10:02.015_085 reference_value: -16.46 group: NHk-O tags: "scaling0.85,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.015 guanidinium ... nitromethane 0.90 curve: 02.015 curve_name: guanidinium ... nitromethane curve_x: 0.90 shortname: 02.015_guanidinium--nitromethane_0.90 geometry: NCIA_IHB100x10:02.015_090 reference_value: -19.026 group: NHk-O tags: "scaling0.90,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.015 guanidinium ... nitromethane 0.95 curve: 02.015 curve_name: guanidinium ... nitromethane curve_x: 0.95 shortname: 02.015_guanidinium--nitromethane_0.95 geometry: NCIA_IHB100x10:02.015_095 reference_value: -20.256 group: NHk-O tags: "scaling0.95,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.015 guanidinium ... nitromethane 1.00 curve: 02.015 curve_name: guanidinium ... nitromethane curve_x: 1.00 shortname: 02.015_guanidinium--nitromethane_1.00 geometry: NCIA_IHB100x10:02.015_100 reference_value: -20.6 group: NHk-O tags: "scaling1.00,equilibrium,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.015 guanidinium ... nitromethane 1.05 curve: 02.015 curve_name: guanidinium ... nitromethane curve_x: 1.05 shortname: 02.015_guanidinium--nitromethane_1.05 geometry: NCIA_IHB100x10:02.015_105 reference_value: -20.375 group: NHk-O tags: "scaling1.05,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.015 guanidinium ... nitromethane 1.10 curve: 02.015 curve_name: guanidinium ... nitromethane curve_x: 1.10 shortname: 02.015_guanidinium--nitromethane_1.10 geometry: NCIA_IHB100x10:02.015_110 reference_value: -19.794 group: NHk-O tags: "scaling1.10,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.015 guanidinium ... nitromethane 1.25 curve: 02.015 curve_name: guanidinium ... nitromethane curve_x: 1.25 shortname: 02.015_guanidinium--nitromethane_1.25 geometry: NCIA_IHB100x10:02.015_125 reference_value: -17.176 group: NHk-O tags: "scaling1.25,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.015 guanidinium ... nitromethane 1.50 curve: 02.015 curve_name: guanidinium ... nitromethane curve_x: 1.50 shortname: 02.015_guanidinium--nitromethane_1.50 geometry: NCIA_IHB100x10:02.015_150 reference_value: -12.901 group: NHk-O tags: "scaling1.50,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 02.015 guanidinium ... nitromethane 2.00 curve: 02.015 curve_name: guanidinium ... nitromethane curve_x: 2.00 shortname: 02.015_guanidinium--nitromethane_2.00 geometry: NCIA_IHB100x10:02.015_200 reference_value: -7.856 group: NHk-O tags: "scaling2.0,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.001 ammonium ... methylazide 0.80 curve: 03.001 curve_name: ammonium ... methylazide curve_x: 0.80 shortname: 03.001_ammonium--methylazide_0.80 geometry: NCIA_IHB100x10:03.001_080 reference_value: -11.407 group: NHk-N tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.001 ammonium ... methylazide 0.85 curve: 03.001 curve_name: ammonium ... methylazide curve_x: 0.85 shortname: 03.001_ammonium--methylazide_0.85 geometry: NCIA_IHB100x10:03.001_085 reference_value: -15.14 group: NHk-N tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.001 ammonium ... methylazide 0.90 curve: 03.001 curve_name: ammonium ... methylazide curve_x: 0.90 shortname: 03.001_ammonium--methylazide_0.90 geometry: NCIA_IHB100x10:03.001_090 reference_value: -17.355 group: NHk-N tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.001 ammonium ... methylazide 0.95 curve: 03.001 curve_name: ammonium ... methylazide curve_x: 0.95 shortname: 03.001_ammonium--methylazide_0.95 geometry: NCIA_IHB100x10:03.001_095 reference_value: -18.504 group: NHk-N tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.001 ammonium ... methylazide 1.00 curve: 03.001 curve_name: ammonium ... methylazide curve_x: 1.00 shortname: 03.001_ammonium--methylazide_1.00 geometry: NCIA_IHB100x10:03.001_100 reference_value: -18.915 group: NHk-N tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.001 ammonium ... methylazide 1.05 curve: 03.001 curve_name: ammonium ... methylazide curve_x: 1.05 shortname: 03.001_ammonium--methylazide_1.05 geometry: NCIA_IHB100x10:03.001_105 reference_value: -18.821 group: NHk-N tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.001 ammonium ... methylazide 1.10 curve: 03.001 curve_name: ammonium ... methylazide curve_x: 1.10 shortname: 03.001_ammonium--methylazide_1.10 geometry: NCIA_IHB100x10:03.001_110 reference_value: -18.393 group: NHk-N tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.001 ammonium ... methylazide 1.25 curve: 03.001 curve_name: ammonium ... methylazide curve_x: 1.25 shortname: 03.001_ammonium--methylazide_1.25 geometry: NCIA_IHB100x10:03.001_125 reference_value: -16.167 group: NHk-N tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.001 ammonium ... methylazide 1.50 curve: 03.001 curve_name: ammonium ... methylazide curve_x: 1.50 shortname: 03.001_ammonium--methylazide_1.50 geometry: NCIA_IHB100x10:03.001_150 reference_value: -12.164 group: NHk-N tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.001 ammonium ... methylazide 2.00 curve: 03.001 curve_name: ammonium ... methylazide curve_x: 2.00 shortname: 03.001_ammonium--methylazide_2.00 geometry: NCIA_IHB100x10:03.001_200 reference_value: -7.194 group: NHk-N tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.002 ammonium ... methylcyanate 0.80 curve: 03.002 curve_name: ammonium ... methylcyanate curve_x: 0.80 shortname: 03.002_ammonium--methylcyanate_0.80 geometry: NCIA_IHB100x10:03.002_080 reference_value: -22.696 group: NHk-N tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.002 ammonium ... methylcyanate 0.85 curve: 03.002 curve_name: ammonium ... methylcyanate curve_x: 0.85 shortname: 03.002_ammonium--methylcyanate_0.85 geometry: NCIA_IHB100x10:03.002_085 reference_value: -27.158 group: NHk-N tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.002 ammonium ... methylcyanate 0.90 curve: 03.002 curve_name: ammonium ... methylcyanate curve_x: 0.90 shortname: 03.002_ammonium--methylcyanate_0.90 geometry: NCIA_IHB100x10:03.002_090 reference_value: -29.823 group: NHk-N tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.002 ammonium ... methylcyanate 0.95 curve: 03.002 curve_name: ammonium ... methylcyanate curve_x: 0.95 shortname: 03.002_ammonium--methylcyanate_0.95 geometry: NCIA_IHB100x10:03.002_095 reference_value: -31.213 group: NHk-N tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.002 ammonium ... methylcyanate 1.00 curve: 03.002 curve_name: ammonium ... methylcyanate curve_x: 1.00 shortname: 03.002_ammonium--methylcyanate_1.00 geometry: NCIA_IHB100x10:03.002_100 reference_value: -31.698 group: NHk-N tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.002 ammonium ... methylcyanate 1.05 curve: 03.002 curve_name: ammonium ... methylcyanate curve_x: 1.05 shortname: 03.002_ammonium--methylcyanate_1.05 geometry: NCIA_IHB100x10:03.002_105 reference_value: -31.551 group: NHk-N tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.002 ammonium ... methylcyanate 1.10 curve: 03.002 curve_name: ammonium ... methylcyanate curve_x: 1.10 shortname: 03.002_ammonium--methylcyanate_1.10 geometry: NCIA_IHB100x10:03.002_110 reference_value: -30.968 group: NHk-N tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.002 ammonium ... methylcyanate 1.25 curve: 03.002 curve_name: ammonium ... methylcyanate curve_x: 1.25 shortname: 03.002_ammonium--methylcyanate_1.25 geometry: NCIA_IHB100x10:03.002_125 reference_value: -27.881 group: NHk-N tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.002 ammonium ... methylcyanate 1.50 curve: 03.002 curve_name: ammonium ... methylcyanate curve_x: 1.50 shortname: 03.002_ammonium--methylcyanate_1.50 geometry: NCIA_IHB100x10:03.002_150 reference_value: -21.973 group: NHk-N tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.002 ammonium ... methylcyanate 2.00 curve: 03.002 curve_name: ammonium ... methylcyanate curve_x: 2.00 shortname: 03.002_ammonium--methylcyanate_2.00 geometry: NCIA_IHB100x10:03.002_200 reference_value: -13.868 group: NHk-N tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.003 guanidinium ... ammonia 0.80 curve: 03.003 curve_name: guanidinium ... ammonia curve_x: 0.80 shortname: 03.003_guanidinium--ammonia_0.80 geometry: NCIA_IHB100x10:03.003_080 reference_value: -12.369 group: NHk-N tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.003 guanidinium ... ammonia 0.85 curve: 03.003 curve_name: guanidinium ... ammonia curve_x: 0.85 shortname: 03.003_guanidinium--ammonia_0.85 geometry: NCIA_IHB100x10:03.003_085 reference_value: -15.392 group: NHk-N tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.003 guanidinium ... ammonia 0.90 curve: 03.003 curve_name: guanidinium ... ammonia curve_x: 0.90 shortname: 03.003_guanidinium--ammonia_0.90 geometry: NCIA_IHB100x10:03.003_090 reference_value: -17.151 group: NHk-N tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.003 guanidinium ... ammonia 0.95 curve: 03.003 curve_name: guanidinium ... ammonia curve_x: 0.95 shortname: 03.003_guanidinium--ammonia_0.95 geometry: NCIA_IHB100x10:03.003_095 reference_value: -18.019 group: NHk-N tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.003 guanidinium ... ammonia 1.00 curve: 03.003 curve_name: guanidinium ... ammonia curve_x: 1.00 shortname: 03.003_guanidinium--ammonia_1.00 geometry: NCIA_IHB100x10:03.003_100 reference_value: -18.269 group: NHk-N tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.003 guanidinium ... ammonia 1.05 curve: 03.003 curve_name: guanidinium ... ammonia curve_x: 1.05 shortname: 03.003_guanidinium--ammonia_1.05 geometry: NCIA_IHB100x10:03.003_105 reference_value: -18.095 group: NHk-N tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.003 guanidinium ... ammonia 1.10 curve: 03.003 curve_name: guanidinium ... ammonia curve_x: 1.10 shortname: 03.003_guanidinium--ammonia_1.10 geometry: NCIA_IHB100x10:03.003_110 reference_value: -17.638 group: NHk-N tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.003 guanidinium ... ammonia 1.25 curve: 03.003 curve_name: guanidinium ... ammonia curve_x: 1.25 shortname: 03.003_guanidinium--ammonia_1.25 geometry: NCIA_IHB100x10:03.003_125 reference_value: -15.455 group: NHk-N tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.003 guanidinium ... ammonia 1.50 curve: 03.003 curve_name: guanidinium ... ammonia curve_x: 1.50 shortname: 03.003_guanidinium--ammonia_1.50 geometry: NCIA_IHB100x10:03.003_150 reference_value: -11.544 group: NHk-N tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.003 guanidinium ... ammonia 2.00 curve: 03.003 curve_name: guanidinium ... ammonia curve_x: 2.00 shortname: 03.003_guanidinium--ammonia_2.00 geometry: NCIA_IHB100x10:03.003_200 reference_value: -6.554 group: NHk-N tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.004 guanidinium ... dimethyldiazene 0.80 curve: 03.004 curve_name: guanidinium ... dimethyldiazene curve_x: 0.80 shortname: 03.004_guanidinium--dimethyldiazene_0.80 geometry: NCIA_IHB100x10:03.004_080 reference_value: -10.676 group: NHk-N tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.004 guanidinium ... dimethyldiazene 0.85 curve: 03.004 curve_name: guanidinium ... dimethyldiazene curve_x: 0.85 shortname: 03.004_guanidinium--dimethyldiazene_0.85 geometry: NCIA_IHB100x10:03.004_085 reference_value: -13.42 group: NHk-N tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.004 guanidinium ... dimethyldiazene 0.90 curve: 03.004 curve_name: guanidinium ... dimethyldiazene curve_x: 0.90 shortname: 03.004_guanidinium--dimethyldiazene_0.90 geometry: NCIA_IHB100x10:03.004_090 reference_value: -15.035 group: NHk-N tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.004 guanidinium ... dimethyldiazene 0.95 curve: 03.004 curve_name: guanidinium ... dimethyldiazene curve_x: 0.95 shortname: 03.004_guanidinium--dimethyldiazene_0.95 geometry: NCIA_IHB100x10:03.004_095 reference_value: -15.856 group: NHk-N tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.004 guanidinium ... dimethyldiazene 1.00 curve: 03.004 curve_name: guanidinium ... dimethyldiazene curve_x: 1.00 shortname: 03.004_guanidinium--dimethyldiazene_1.00 geometry: NCIA_IHB100x10:03.004_100 reference_value: -16.121 group: NHk-N tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.004 guanidinium ... dimethyldiazene 1.05 curve: 03.004 curve_name: guanidinium ... dimethyldiazene curve_x: 1.05 shortname: 03.004_guanidinium--dimethyldiazene_1.05 geometry: NCIA_IHB100x10:03.004_105 reference_value: -16.004 group: NHk-N tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.004 guanidinium ... dimethyldiazene 1.10 curve: 03.004 curve_name: guanidinium ... dimethyldiazene curve_x: 1.10 shortname: 03.004_guanidinium--dimethyldiazene_1.10 geometry: NCIA_IHB100x10:03.004_110 reference_value: -15.625 group: NHk-N tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.004 guanidinium ... dimethyldiazene 1.25 curve: 03.004 curve_name: guanidinium ... dimethyldiazene curve_x: 1.25 shortname: 03.004_guanidinium--dimethyldiazene_1.25 geometry: NCIA_IHB100x10:03.004_125 reference_value: -13.702 group: NHk-N tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.004 guanidinium ... dimethyldiazene 1.50 curve: 03.004 curve_name: guanidinium ... dimethyldiazene curve_x: 1.50 shortname: 03.004_guanidinium--dimethyldiazene_1.50 geometry: NCIA_IHB100x10:03.004_150 reference_value: -10.056 group: NHk-N tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.004 guanidinium ... dimethyldiazene 2.00 curve: 03.004 curve_name: guanidinium ... dimethyldiazene curve_x: 2.00 shortname: 03.004_guanidinium--dimethyldiazene_2.00 geometry: NCIA_IHB100x10:03.004_200 reference_value: -5.09 group: NHk-N tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.005 imidazolium ... acetonitrile 0.80 curve: 03.005 curve_name: imidazolium ... acetonitrile curve_x: 0.80 shortname: 03.005_imidazolium--acetonitrile_0.80 geometry: NCIA_IHB100x10:03.005_080 reference_value: -14.768 group: NHk-N tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 03.005 imidazolium ... acetonitrile 0.85 curve: 03.005 curve_name: imidazolium ... acetonitrile curve_x: 0.85 shortname: 03.005_imidazolium--acetonitrile_0.85 geometry: NCIA_IHB100x10:03.005_085 reference_value: -18.402 group: NHk-N tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 03.005 imidazolium ... acetonitrile 0.90 curve: 03.005 curve_name: imidazolium ... acetonitrile curve_x: 0.90 shortname: 03.005_imidazolium--acetonitrile_0.90 geometry: NCIA_IHB100x10:03.005_090 reference_value: -20.533 group: NHk-N tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 03.005 imidazolium ... acetonitrile 0.95 curve: 03.005 curve_name: imidazolium ... acetonitrile curve_x: 0.95 shortname: 03.005_imidazolium--acetonitrile_0.95 geometry: NCIA_IHB100x10:03.005_095 reference_value: -21.612 group: NHk-N tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 03.005 imidazolium ... acetonitrile 1.00 curve: 03.005 curve_name: imidazolium ... acetonitrile curve_x: 1.00 shortname: 03.005_imidazolium--acetonitrile_1.00 geometry: NCIA_IHB100x10:03.005_100 reference_value: -21.958 group: NHk-N tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 03.005 imidazolium ... acetonitrile 1.05 curve: 03.005 curve_name: imidazolium ... acetonitrile curve_x: 1.05 shortname: 03.005_imidazolium--acetonitrile_1.05 geometry: NCIA_IHB100x10:03.005_105 reference_value: -21.804 group: NHk-N tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 03.005 imidazolium ... acetonitrile 1.10 curve: 03.005 curve_name: imidazolium ... acetonitrile curve_x: 1.10 shortname: 03.005_imidazolium--acetonitrile_1.10 geometry: NCIA_IHB100x10:03.005_110 reference_value: -21.318 group: NHk-N tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 03.005 imidazolium ... acetonitrile 1.25 curve: 03.005 curve_name: imidazolium ... acetonitrile curve_x: 1.25 shortname: 03.005_imidazolium--acetonitrile_1.25 geometry: NCIA_IHB100x10:03.005_125 reference_value: -18.91 group: NHk-N tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 03.005 imidazolium ... acetonitrile 1.50 curve: 03.005 curve_name: imidazolium ... acetonitrile curve_x: 1.50 shortname: 03.005_imidazolium--acetonitrile_1.50 geometry: NCIA_IHB100x10:03.005_150 reference_value: -14.598 group: NHk-N tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.005 imidazolium ... acetonitrile 2.00 curve: 03.005 curve_name: imidazolium ... acetonitrile curve_x: 2.00 shortname: 03.005_imidazolium--acetonitrile_2.00 geometry: NCIA_IHB100x10:03.005_200 reference_value: -9.096 group: NHk-N tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 03.006 imidazolium ... aniline 0.80 curve: 03.006 curve_name: imidazolium ... aniline curve_x: 0.80 shortname: 03.006_imidazolium--aniline_0.80 geometry: NCIA_IHB100x10:03.006_080 reference_value: -15.892 group: NHk-N tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 03.006 imidazolium ... aniline 0.85 curve: 03.006 curve_name: imidazolium ... aniline curve_x: 0.85 shortname: 03.006_imidazolium--aniline_0.85 geometry: NCIA_IHB100x10:03.006_085 reference_value: -19.772 group: NHk-N tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 03.006 imidazolium ... aniline 0.90 curve: 03.006 curve_name: imidazolium ... aniline curve_x: 0.90 shortname: 03.006_imidazolium--aniline_0.90 geometry: NCIA_IHB100x10:03.006_090 reference_value: -22.01 group: NHk-N tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 03.006 imidazolium ... aniline 0.95 curve: 03.006 curve_name: imidazolium ... aniline curve_x: 0.95 shortname: 03.006_imidazolium--aniline_0.95 geometry: NCIA_IHB100x10:03.006_095 reference_value: -23.087 group: NHk-N tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 03.006 imidazolium ... aniline 1.00 curve: 03.006 curve_name: imidazolium ... aniline curve_x: 1.00 shortname: 03.006_imidazolium--aniline_1.00 geometry: NCIA_IHB100x10:03.006_100 reference_value: -23.352 group: NHk-N tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 03.006 imidazolium ... aniline 1.05 curve: 03.006 curve_name: imidazolium ... aniline curve_x: 1.05 shortname: 03.006_imidazolium--aniline_1.05 geometry: NCIA_IHB100x10:03.006_105 reference_value: -23.061 group: NHk-N tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 03.006 imidazolium ... aniline 1.10 curve: 03.006 curve_name: imidazolium ... aniline curve_x: 1.10 shortname: 03.006_imidazolium--aniline_1.10 geometry: NCIA_IHB100x10:03.006_110 reference_value: -22.401 group: NHk-N tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 03.006 imidazolium ... aniline 1.25 curve: 03.006 curve_name: imidazolium ... aniline curve_x: 1.25 shortname: 03.006_imidazolium--aniline_1.25 geometry: NCIA_IHB100x10:03.006_125 reference_value: -19.38 group: NHk-N tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 03.006 imidazolium ... aniline 1.50 curve: 03.006 curve_name: imidazolium ... aniline curve_x: 1.50 shortname: 03.006_imidazolium--aniline_1.50 geometry: NCIA_IHB100x10:03.006_150 reference_value: -14.136 group: NHk-N tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.006 imidazolium ... aniline 2.00 curve: 03.006 curve_name: imidazolium ... aniline curve_x: 2.00 shortname: 03.006_imidazolium--aniline_2.00 geometry: NCIA_IHB100x10:03.006_200 reference_value: -7.738 group: NHk-N tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 03.007 trimethylammonium ... acetonitrile 0.80 curve: 03.007 curve_name: trimethylammonium ... acetonitrile curve_x: 0.80 shortname: 03.007_trimethylammonium--acetonitrile_0.80 geometry: NCIA_IHB100x10:03.007_080 reference_value: -15.307 group: NHk-N tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.007 trimethylammonium ... acetonitrile 0.85 curve: 03.007 curve_name: trimethylammonium ... acetonitrile curve_x: 0.85 shortname: 03.007_trimethylammonium--acetonitrile_0.85 geometry: NCIA_IHB100x10:03.007_085 reference_value: -18.963 group: NHk-N tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.007 trimethylammonium ... acetonitrile 0.90 curve: 03.007 curve_name: trimethylammonium ... acetonitrile curve_x: 0.90 shortname: 03.007_trimethylammonium--acetonitrile_0.90 geometry: NCIA_IHB100x10:03.007_090 reference_value: -21.134 group: NHk-N tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.007 trimethylammonium ... acetonitrile 0.95 curve: 03.007 curve_name: trimethylammonium ... acetonitrile curve_x: 0.95 shortname: 03.007_trimethylammonium--acetonitrile_0.95 geometry: NCIA_IHB100x10:03.007_095 reference_value: -22.253 group: NHk-N tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.007 trimethylammonium ... acetonitrile 1.00 curve: 03.007 curve_name: trimethylammonium ... acetonitrile curve_x: 1.00 shortname: 03.007_trimethylammonium--acetonitrile_1.00 geometry: NCIA_IHB100x10:03.007_100 reference_value: -22.64 group: NHk-N tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.007 trimethylammonium ... acetonitrile 1.05 curve: 03.007 curve_name: trimethylammonium ... acetonitrile curve_x: 1.05 shortname: 03.007_trimethylammonium--acetonitrile_1.05 geometry: NCIA_IHB100x10:03.007_105 reference_value: -22.52 group: NHk-N tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.007 trimethylammonium ... acetonitrile 1.10 curve: 03.007 curve_name: trimethylammonium ... acetonitrile curve_x: 1.10 shortname: 03.007_trimethylammonium--acetonitrile_1.10 geometry: NCIA_IHB100x10:03.007_110 reference_value: -22.063 group: NHk-N tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.007 trimethylammonium ... acetonitrile 1.25 curve: 03.007 curve_name: trimethylammonium ... acetonitrile curve_x: 1.25 shortname: 03.007_trimethylammonium--acetonitrile_1.25 geometry: NCIA_IHB100x10:03.007_125 reference_value: -19.706 group: NHk-N tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.007 trimethylammonium ... acetonitrile 1.50 curve: 03.007 curve_name: trimethylammonium ... acetonitrile curve_x: 1.50 shortname: 03.007_trimethylammonium--acetonitrile_1.50 geometry: NCIA_IHB100x10:03.007_150 reference_value: -15.391 group: NHk-N tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.007 trimethylammonium ... acetonitrile 2.00 curve: 03.007 curve_name: trimethylammonium ... acetonitrile curve_x: 2.00 shortname: 03.007_trimethylammonium--acetonitrile_2.00 geometry: NCIA_IHB100x10:03.007_200 reference_value: -9.753 group: NHk-N tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.008 trimethylammonium ... ammonia 0.80 curve: 03.008 curve_name: trimethylammonium ... ammonia curve_x: 0.80 shortname: 03.008_trimethylammonium--ammonia_0.80 geometry: NCIA_IHB100x10:03.008_080 reference_value: -14.012 group: NHk-N tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 03.008 trimethylammonium ... ammonia 0.85 curve: 03.008 curve_name: trimethylammonium ... ammonia curve_x: 0.85 shortname: 03.008_trimethylammonium--ammonia_0.85 geometry: NCIA_IHB100x10:03.008_085 reference_value: -17.478 group: NHk-N tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 03.008 trimethylammonium ... ammonia 0.90 curve: 03.008 curve_name: trimethylammonium ... ammonia curve_x: 0.90 shortname: 03.008_trimethylammonium--ammonia_0.90 geometry: NCIA_IHB100x10:03.008_090 reference_value: -19.527 group: NHk-N tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 03.008 trimethylammonium ... ammonia 0.95 curve: 03.008 curve_name: trimethylammonium ... ammonia curve_x: 0.95 shortname: 03.008_trimethylammonium--ammonia_0.95 geometry: NCIA_IHB100x10:03.008_095 reference_value: -20.569 group: NHk-N tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 03.008 trimethylammonium ... ammonia 1.00 curve: 03.008 curve_name: trimethylammonium ... ammonia curve_x: 1.00 shortname: 03.008_trimethylammonium--ammonia_1.00 geometry: NCIA_IHB100x10:03.008_100 reference_value: -20.901 group: NHk-N tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 03.008 trimethylammonium ... ammonia 1.05 curve: 03.008 curve_name: trimethylammonium ... ammonia curve_x: 1.05 shortname: 03.008_trimethylammonium--ammonia_1.05 geometry: NCIA_IHB100x10:03.008_105 reference_value: -20.741 group: NHk-N tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 03.008 trimethylammonium ... ammonia 1.10 curve: 03.008 curve_name: trimethylammonium ... ammonia curve_x: 1.10 shortname: 03.008_trimethylammonium--ammonia_1.10 geometry: NCIA_IHB100x10:03.008_110 reference_value: -20.248 group: NHk-N tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 03.008 trimethylammonium ... ammonia 1.25 curve: 03.008 curve_name: trimethylammonium ... ammonia curve_x: 1.25 shortname: 03.008_trimethylammonium--ammonia_1.25 geometry: NCIA_IHB100x10:03.008_125 reference_value: -17.781 group: NHk-N tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 03.008 trimethylammonium ... ammonia 1.50 curve: 03.008 curve_name: trimethylammonium ... ammonia curve_x: 1.50 shortname: 03.008_trimethylammonium--ammonia_1.50 geometry: NCIA_IHB100x10:03.008_150 reference_value: -13.251 group: NHk-N tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.008 trimethylammonium ... ammonia 2.00 curve: 03.008 curve_name: trimethylammonium ... ammonia curve_x: 2.00 shortname: 03.008_trimethylammonium--ammonia_2.00 geometry: NCIA_IHB100x10:03.008_200 reference_value: -7.438 group: NHk-N tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 03.009 trimethylammonium ... dimethylamine 0.80 curve: 03.009 curve_name: trimethylammonium ... dimethylamine curve_x: 0.80 shortname: 03.009_trimethylammonium--dimethylamine_0.80 geometry: NCIA_IHB100x10:03.009_080 reference_value: -17.73 group: NHk-N tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 03.009 trimethylammonium ... dimethylamine 0.85 curve: 03.009 curve_name: trimethylammonium ... dimethylamine curve_x: 0.85 shortname: 03.009_trimethylammonium--dimethylamine_0.85 geometry: NCIA_IHB100x10:03.009_085 reference_value: -21.681 group: NHk-N tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 03.009 trimethylammonium ... dimethylamine 0.90 curve: 03.009 curve_name: trimethylammonium ... dimethylamine curve_x: 0.90 shortname: 03.009_trimethylammonium--dimethylamine_0.90 geometry: NCIA_IHB100x10:03.009_090 reference_value: -24.017 group: NHk-N tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 03.009 trimethylammonium ... dimethylamine 0.95 curve: 03.009 curve_name: trimethylammonium ... dimethylamine curve_x: 0.95 shortname: 03.009_trimethylammonium--dimethylamine_0.95 geometry: NCIA_IHB100x10:03.009_095 reference_value: -25.205 group: NHk-N tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 03.009 trimethylammonium ... dimethylamine 1.00 curve: 03.009 curve_name: trimethylammonium ... dimethylamine curve_x: 1.00 shortname: 03.009_trimethylammonium--dimethylamine_1.00 geometry: NCIA_IHB100x10:03.009_100 reference_value: -25.579 group: NHk-N tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 03.009 trimethylammonium ... dimethylamine 1.05 curve: 03.009 curve_name: trimethylammonium ... dimethylamine curve_x: 1.05 shortname: 03.009_trimethylammonium--dimethylamine_1.05 geometry: NCIA_IHB100x10:03.009_105 reference_value: -25.381 group: NHk-N tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 03.009 trimethylammonium ... dimethylamine 1.10 curve: 03.009 curve_name: trimethylammonium ... dimethylamine curve_x: 1.10 shortname: 03.009_trimethylammonium--dimethylamine_1.10 geometry: NCIA_IHB100x10:03.009_110 reference_value: -24.791 group: NHk-N tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 03.009 trimethylammonium ... dimethylamine 1.25 curve: 03.009 curve_name: trimethylammonium ... dimethylamine curve_x: 1.25 shortname: 03.009_trimethylammonium--dimethylamine_1.25 geometry: NCIA_IHB100x10:03.009_125 reference_value: -21.811 group: NHk-N tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 03.009 trimethylammonium ... dimethylamine 1.50 curve: 03.009 curve_name: trimethylammonium ... dimethylamine curve_x: 1.50 shortname: 03.009_trimethylammonium--dimethylamine_1.50 geometry: NCIA_IHB100x10:03.009_150 reference_value: -16.191 group: NHk-N tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.009 trimethylammonium ... dimethylamine 2.00 curve: 03.009 curve_name: trimethylammonium ... dimethylamine curve_x: 2.00 shortname: 03.009_trimethylammonium--dimethylamine_2.00 geometry: NCIA_IHB100x10:03.009_200 reference_value: -8.701 group: NHk-N tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 03.010 trimethylammonium ... dimethyldiazene 0.80 curve: 03.010 curve_name: trimethylammonium ... dimethyldiazene curve_x: 0.80 shortname: 03.010_trimethylammonium--dimethyldiazene_0.80 geometry: NCIA_IHB100x10:03.010_080 reference_value: -11.009 group: NHk-N tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 03.010 trimethylammonium ... dimethyldiazene 0.85 curve: 03.010 curve_name: trimethylammonium ... dimethyldiazene curve_x: 0.85 shortname: 03.010_trimethylammonium--dimethyldiazene_0.85 geometry: NCIA_IHB100x10:03.010_085 reference_value: -14.486 group: NHk-N tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 03.010 trimethylammonium ... dimethyldiazene 0.90 curve: 03.010 curve_name: trimethylammonium ... dimethyldiazene curve_x: 0.90 shortname: 03.010_trimethylammonium--dimethyldiazene_0.90 geometry: NCIA_IHB100x10:03.010_090 reference_value: -16.561 group: NHk-N tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 03.010 trimethylammonium ... dimethyldiazene 0.95 curve: 03.010 curve_name: trimethylammonium ... dimethyldiazene curve_x: 0.95 shortname: 03.010_trimethylammonium--dimethyldiazene_0.95 geometry: NCIA_IHB100x10:03.010_095 reference_value: -17.64 group: NHk-N tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 03.010 trimethylammonium ... dimethyldiazene 1.00 curve: 03.010 curve_name: trimethylammonium ... dimethyldiazene curve_x: 1.00 shortname: 03.010_trimethylammonium--dimethyldiazene_1.00 geometry: NCIA_IHB100x10:03.010_100 reference_value: -18.017 group: NHk-N tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 03.010 trimethylammonium ... dimethyldiazene 1.05 curve: 03.010 curve_name: trimethylammonium ... dimethyldiazene curve_x: 1.05 shortname: 03.010_trimethylammonium--dimethyldiazene_1.05 geometry: NCIA_IHB100x10:03.010_105 reference_value: -17.907 group: NHk-N tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 03.010 trimethylammonium ... dimethyldiazene 1.10 curve: 03.010 curve_name: trimethylammonium ... dimethyldiazene curve_x: 1.10 shortname: 03.010_trimethylammonium--dimethyldiazene_1.10 geometry: NCIA_IHB100x10:03.010_110 reference_value: -17.466 group: NHk-N tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 03.010 trimethylammonium ... dimethyldiazene 1.25 curve: 03.010 curve_name: trimethylammonium ... dimethyldiazene curve_x: 1.25 shortname: 03.010_trimethylammonium--dimethyldiazene_1.25 geometry: NCIA_IHB100x10:03.010_125 reference_value: -15.162 group: NHk-N tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 03.010 trimethylammonium ... dimethyldiazene 1.50 curve: 03.010 curve_name: trimethylammonium ... dimethyldiazene curve_x: 1.50 shortname: 03.010_trimethylammonium--dimethyldiazene_1.50 geometry: NCIA_IHB100x10:03.010_150 reference_value: -10.88 group: NHk-N tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.010 trimethylammonium ... dimethyldiazene 2.00 curve: 03.010 curve_name: trimethylammonium ... dimethyldiazene curve_x: 2.00 shortname: 03.010_trimethylammonium--dimethyldiazene_2.00 geometry: NCIA_IHB100x10:03.010_200 reference_value: -5.407 group: NHk-N tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 03.011 trimethylammonium ... methylamine 0.80 curve: 03.011 curve_name: trimethylammonium ... methylamine curve_x: 0.80 shortname: 03.011_trimethylammonium--methylamine_0.80 geometry: NCIA_IHB100x10:03.011_080 reference_value: -16.12 group: NHk-N tags: "scaling0.80,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.011 trimethylammonium ... methylamine 0.85 curve: 03.011 curve_name: trimethylammonium ... methylamine curve_x: 0.85 shortname: 03.011_trimethylammonium--methylamine_0.85 geometry: NCIA_IHB100x10:03.011_085 reference_value: -19.848 group: NHk-N tags: "scaling0.85,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.011 trimethylammonium ... methylamine 0.90 curve: 03.011 curve_name: trimethylammonium ... methylamine curve_x: 0.90 shortname: 03.011_trimethylammonium--methylamine_0.90 geometry: NCIA_IHB100x10:03.011_090 reference_value: -22.06 group: NHk-N tags: "scaling0.90,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.011 trimethylammonium ... methylamine 0.95 curve: 03.011 curve_name: trimethylammonium ... methylamine curve_x: 0.95 shortname: 03.011_trimethylammonium--methylamine_0.95 geometry: NCIA_IHB100x10:03.011_095 reference_value: -23.188 group: NHk-N tags: "scaling0.95,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.011 trimethylammonium ... methylamine 1.00 curve: 03.011 curve_name: trimethylammonium ... methylamine curve_x: 1.00 shortname: 03.011_trimethylammonium--methylamine_1.00 geometry: NCIA_IHB100x10:03.011_100 reference_value: -23.55 group: NHk-N tags: "scaling1.00,equilibrium,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.011 trimethylammonium ... methylamine 1.05 curve: 03.011 curve_name: trimethylammonium ... methylamine curve_x: 1.05 shortname: 03.011_trimethylammonium--methylamine_1.05 geometry: NCIA_IHB100x10:03.011_105 reference_value: -23.376 group: NHk-N tags: "scaling1.05,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.011 trimethylammonium ... methylamine 1.10 curve: 03.011 curve_name: trimethylammonium ... methylamine curve_x: 1.10 shortname: 03.011_trimethylammonium--methylamine_1.10 geometry: NCIA_IHB100x10:03.011_110 reference_value: -22.835 group: NHk-N tags: "scaling1.10,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.011 trimethylammonium ... methylamine 1.25 curve: 03.011 curve_name: trimethylammonium ... methylamine curve_x: 1.25 shortname: 03.011_trimethylammonium--methylamine_1.25 geometry: NCIA_IHB100x10:03.011_125 reference_value: -20.1 group: NHk-N tags: "scaling1.25,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.011 trimethylammonium ... methylamine 1.50 curve: 03.011 curve_name: trimethylammonium ... methylamine curve_x: 1.50 shortname: 03.011_trimethylammonium--methylamine_1.50 geometry: NCIA_IHB100x10:03.011_150 reference_value: -14.983 group: NHk-N tags: "scaling1.50,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.011 trimethylammonium ... methylamine 2.00 curve: 03.011 curve_name: trimethylammonium ... methylamine curve_x: 2.00 shortname: 03.011_trimethylammonium--methylamine_2.00 geometry: NCIA_IHB100x10:03.011_200 reference_value: -8.255 group: NHk-N tags: "scaling2.0,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.012 trimethylammonium ... methylazide 0.80 curve: 03.012 curve_name: trimethylammonium ... methylazide curve_x: 0.80 shortname: 03.012_trimethylammonium--methylazide_0.80 geometry: NCIA_IHB100x10:03.012_080 reference_value: -8.884 group: NHk-N tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.012 trimethylammonium ... methylazide 0.85 curve: 03.012 curve_name: trimethylammonium ... methylazide curve_x: 0.85 shortname: 03.012_trimethylammonium--methylazide_0.85 geometry: NCIA_IHB100x10:03.012_085 reference_value: -12.129 group: NHk-N tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.012 trimethylammonium ... methylazide 0.90 curve: 03.012 curve_name: trimethylammonium ... methylazide curve_x: 0.90 shortname: 03.012_trimethylammonium--methylazide_0.90 geometry: NCIA_IHB100x10:03.012_090 reference_value: -14.04 group: NHk-N tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.012 trimethylammonium ... methylazide 0.95 curve: 03.012 curve_name: trimethylammonium ... methylazide curve_x: 0.95 shortname: 03.012_trimethylammonium--methylazide_0.95 geometry: NCIA_IHB100x10:03.012_095 reference_value: -15.012 group: NHk-N tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.012 trimethylammonium ... methylazide 1.00 curve: 03.012 curve_name: trimethylammonium ... methylazide curve_x: 1.00 shortname: 03.012_trimethylammonium--methylazide_1.00 geometry: NCIA_IHB100x10:03.012_100 reference_value: -15.332 group: NHk-N tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.012 trimethylammonium ... methylazide 1.05 curve: 03.012 curve_name: trimethylammonium ... methylazide curve_x: 1.05 shortname: 03.012_trimethylammonium--methylazide_1.05 geometry: NCIA_IHB100x10:03.012_105 reference_value: -15.206 group: NHk-N tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.012 trimethylammonium ... methylazide 1.10 curve: 03.012 curve_name: trimethylammonium ... methylazide curve_x: 1.10 shortname: 03.012_trimethylammonium--methylazide_1.10 geometry: NCIA_IHB100x10:03.012_110 reference_value: -14.786 group: NHk-N tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.012 trimethylammonium ... methylazide 1.25 curve: 03.012 curve_name: trimethylammonium ... methylazide curve_x: 1.25 shortname: 03.012_trimethylammonium--methylazide_1.25 geometry: NCIA_IHB100x10:03.012_125 reference_value: -12.701 group: NHk-N tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.012 trimethylammonium ... methylazide 1.50 curve: 03.012 curve_name: trimethylammonium ... methylazide curve_x: 1.50 shortname: 03.012_trimethylammonium--methylazide_1.50 geometry: NCIA_IHB100x10:03.012_150 reference_value: -9.043 group: NHk-N tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.012 trimethylammonium ... methylazide 2.00 curve: 03.012 curve_name: trimethylammonium ... methylazide curve_x: 2.00 shortname: 03.012_trimethylammonium--methylazide_2.00 geometry: NCIA_IHB100x10:03.012_200 reference_value: -4.721 group: NHk-N tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.013 trimethylammonium ... trimethylamine 0.80 curve: 03.013 curve_name: trimethylammonium ... trimethylamine curve_x: 0.80 shortname: 03.013_trimethylammonium--trimethylamine_0.80 geometry: NCIA_IHB100x10:03.013_080 reference_value: -18.887 group: NHk-N tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 03.013 trimethylammonium ... trimethylamine 0.85 curve: 03.013 curve_name: trimethylammonium ... trimethylamine curve_x: 0.85 shortname: 03.013_trimethylammonium--trimethylamine_0.85 geometry: NCIA_IHB100x10:03.013_085 reference_value: -23.042 group: NHk-N tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 03.013 trimethylammonium ... trimethylamine 0.90 curve: 03.013 curve_name: trimethylammonium ... trimethylamine curve_x: 0.90 shortname: 03.013_trimethylammonium--trimethylamine_0.90 geometry: NCIA_IHB100x10:03.013_090 reference_value: -25.487 group: NHk-N tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 03.013 trimethylammonium ... trimethylamine 0.95 curve: 03.013 curve_name: trimethylammonium ... trimethylamine curve_x: 0.95 shortname: 03.013_trimethylammonium--trimethylamine_0.95 geometry: NCIA_IHB100x10:03.013_095 reference_value: -26.721 group: NHk-N tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 03.013 trimethylammonium ... trimethylamine 1.00 curve: 03.013 curve_name: trimethylammonium ... trimethylamine curve_x: 1.00 shortname: 03.013_trimethylammonium--trimethylamine_1.00 geometry: NCIA_IHB100x10:03.013_100 reference_value: -27.098 group: NHk-N tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 03.013 trimethylammonium ... trimethylamine 1.05 curve: 03.013 curve_name: trimethylammonium ... trimethylamine curve_x: 1.05 shortname: 03.013_trimethylammonium--trimethylamine_1.05 geometry: NCIA_IHB100x10:03.013_105 reference_value: -26.871 group: NHk-N tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 03.013 trimethylammonium ... trimethylamine 1.10 curve: 03.013 curve_name: trimethylammonium ... trimethylamine curve_x: 1.10 shortname: 03.013_trimethylammonium--trimethylamine_1.10 geometry: NCIA_IHB100x10:03.013_110 reference_value: -26.231 group: NHk-N tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 03.013 trimethylammonium ... trimethylamine 1.25 curve: 03.013 curve_name: trimethylammonium ... trimethylamine curve_x: 1.25 shortname: 03.013_trimethylammonium--trimethylamine_1.25 geometry: NCIA_IHB100x10:03.013_125 reference_value: -23.026 group: NHk-N tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 03.013 trimethylammonium ... trimethylamine 1.50 curve: 03.013 curve_name: trimethylammonium ... trimethylamine curve_x: 1.50 shortname: 03.013_trimethylammonium--trimethylamine_1.50 geometry: NCIA_IHB100x10:03.013_150 reference_value: -16.965 group: NHk-N tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.013 trimethylammonium ... trimethylamine 2.00 curve: 03.013 curve_name: trimethylammonium ... trimethylamine curve_x: 2.00 shortname: 03.013_trimethylammonium--trimethylamine_2.00 geometry: NCIA_IHB100x10:03.013_200 reference_value: -8.84 group: NHk-N tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 03.014 guanidinium ... methylcyanate 0.80 curve: 03.014 curve_name: guanidinium ... methylcyanate curve_x: 0.80 shortname: 03.014_guanidinium--methylcyanate_0.80 geometry: NCIA_IHB100x10:03.014_080 reference_value: -17.449 group: NHk-N tags: "scaling0.80,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.014 guanidinium ... methylcyanate 0.85 curve: 03.014 curve_name: guanidinium ... methylcyanate curve_x: 0.85 shortname: 03.014_guanidinium--methylcyanate_0.85 geometry: NCIA_IHB100x10:03.014_085 reference_value: -20.874 group: NHk-N tags: "scaling0.85,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.014 guanidinium ... methylcyanate 0.90 curve: 03.014 curve_name: guanidinium ... methylcyanate curve_x: 0.90 shortname: 03.014_guanidinium--methylcyanate_0.90 geometry: NCIA_IHB100x10:03.014_090 reference_value: -22.935 group: NHk-N tags: "scaling0.90,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.014 guanidinium ... methylcyanate 0.95 curve: 03.014 curve_name: guanidinium ... methylcyanate curve_x: 0.95 shortname: 03.014_guanidinium--methylcyanate_0.95 geometry: NCIA_IHB100x10:03.014_095 reference_value: -23.986 group: NHk-N tags: "scaling0.95,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.014 guanidinium ... methylcyanate 1.00 curve: 03.014 curve_name: guanidinium ... methylcyanate curve_x: 1.00 shortname: 03.014_guanidinium--methylcyanate_1.00 geometry: NCIA_IHB100x10:03.014_100 reference_value: -24.301 group: NHk-N tags: "scaling1.00,equilibrium,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.014 guanidinium ... methylcyanate 1.05 curve: 03.014 curve_name: guanidinium ... methylcyanate curve_x: 1.05 shortname: 03.014_guanidinium--methylcyanate_1.05 geometry: NCIA_IHB100x10:03.014_105 reference_value: -24.096 group: NHk-N tags: "scaling1.05,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.014 guanidinium ... methylcyanate 1.10 curve: 03.014 curve_name: guanidinium ... methylcyanate curve_x: 1.10 shortname: 03.014_guanidinium--methylcyanate_1.10 geometry: NCIA_IHB100x10:03.014_110 reference_value: -23.535 group: NHk-N tags: "scaling1.10,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.014 guanidinium ... methylcyanate 1.25 curve: 03.014 curve_name: guanidinium ... methylcyanate curve_x: 1.25 shortname: 03.014_guanidinium--methylcyanate_1.25 geometry: NCIA_IHB100x10:03.014_125 reference_value: -20.803 group: NHk-N tags: "scaling1.25,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.014 guanidinium ... methylcyanate 1.50 curve: 03.014 curve_name: guanidinium ... methylcyanate curve_x: 1.50 shortname: 03.014_guanidinium--methylcyanate_1.50 geometry: NCIA_IHB100x10:03.014_150 reference_value: -15.901 group: NHk-N tags: "scaling1.50,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.014 guanidinium ... methylcyanate 2.00 curve: 03.014 curve_name: guanidinium ... methylcyanate curve_x: 2.00 shortname: 03.014_guanidinium--methylcyanate_2.00 geometry: NCIA_IHB100x10:03.014_200 reference_value: -9.69 group: NHk-N tags: "scaling2.0,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.015 guanidinium ... N-methyl-2-propanimine 0.80 curve: 03.015 curve_name: guanidinium ... N-methyl-2-propanimine curve_x: 0.80 shortname: 03.015_guanidinium--Nmethyl2propanimine_0.80 geometry: NCIA_IHB100x10:03.015_080 reference_value: -18.723 group: NHk-N tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.015 guanidinium ... N-methyl-2-propanimine 0.85 curve: 03.015 curve_name: guanidinium ... N-methyl-2-propanimine curve_x: 0.85 shortname: 03.015_guanidinium--Nmethyl2propanimine_0.85 geometry: NCIA_IHB100x10:03.015_085 reference_value: -22.694 group: NHk-N tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.015 guanidinium ... N-methyl-2-propanimine 0.90 curve: 03.015 curve_name: guanidinium ... N-methyl-2-propanimine curve_x: 0.90 shortname: 03.015_guanidinium--Nmethyl2propanimine_0.90 geometry: NCIA_IHB100x10:03.015_090 reference_value: -25.117 group: NHk-N tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.015 guanidinium ... N-methyl-2-propanimine 0.95 curve: 03.015 curve_name: guanidinium ... N-methyl-2-propanimine curve_x: 0.95 shortname: 03.015_guanidinium--Nmethyl2propanimine_0.95 geometry: NCIA_IHB100x10:03.015_095 reference_value: -26.381 group: NHk-N tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.015 guanidinium ... N-methyl-2-propanimine 1.00 curve: 03.015 curve_name: guanidinium ... N-methyl-2-propanimine curve_x: 1.00 shortname: 03.015_guanidinium--Nmethyl2propanimine_1.00 geometry: NCIA_IHB100x10:03.015_100 reference_value: -26.79 group: NHk-N tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.015 guanidinium ... N-methyl-2-propanimine 1.05 curve: 03.015 curve_name: guanidinium ... N-methyl-2-propanimine curve_x: 1.05 shortname: 03.015_guanidinium--Nmethyl2propanimine_1.05 geometry: NCIA_IHB100x10:03.015_105 reference_value: -26.583 group: NHk-N tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.015 guanidinium ... N-methyl-2-propanimine 1.10 curve: 03.015 curve_name: guanidinium ... N-methyl-2-propanimine curve_x: 1.10 shortname: 03.015_guanidinium--Nmethyl2propanimine_1.10 geometry: NCIA_IHB100x10:03.015_110 reference_value: -25.945 group: NHk-N tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.015 guanidinium ... N-methyl-2-propanimine 1.25 curve: 03.015 curve_name: guanidinium ... N-methyl-2-propanimine curve_x: 1.25 shortname: 03.015_guanidinium--Nmethyl2propanimine_1.25 geometry: NCIA_IHB100x10:03.015_125 reference_value: -22.687 group: NHk-N tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.015 guanidinium ... N-methyl-2-propanimine 1.50 curve: 03.015 curve_name: guanidinium ... N-methyl-2-propanimine curve_x: 1.50 shortname: 03.015_guanidinium--Nmethyl2propanimine_1.50 geometry: NCIA_IHB100x10:03.015_150 reference_value: -16.58 group: NHk-N tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 03.015 guanidinium ... N-methyl-2-propanimine 2.00 curve: 03.015 curve_name: guanidinium ... N-methyl-2-propanimine curve_x: 2.00 shortname: 03.015_guanidinium--Nmethyl2propanimine_2.00 geometry: NCIA_IHB100x10:03.015_200 reference_value: -8.724 group: NHk-N tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 04.001 ammonium ... methylisocyanide 0.80 curve: 04.001 curve_name: ammonium ... methylisocyanide curve_x: 0.80 shortname: 04.001_ammonium--methylisocyanide_0.80 geometry: NCIA_IHB100x10:04.001_080 reference_value: -20.844 group: NHk-C tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 04.001 ammonium ... methylisocyanide 0.85 curve: 04.001 curve_name: ammonium ... methylisocyanide curve_x: 0.85 shortname: 04.001_ammonium--methylisocyanide_0.85 geometry: NCIA_IHB100x10:04.001_085 reference_value: -25.068 group: NHk-C tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 04.001 ammonium ... methylisocyanide 0.90 curve: 04.001 curve_name: ammonium ... methylisocyanide curve_x: 0.90 shortname: 04.001_ammonium--methylisocyanide_0.90 geometry: NCIA_IHB100x10:04.001_090 reference_value: -27.595 group: NHk-C tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 04.001 ammonium ... methylisocyanide 0.95 curve: 04.001 curve_name: ammonium ... methylisocyanide curve_x: 0.95 shortname: 04.001_ammonium--methylisocyanide_0.95 geometry: NCIA_IHB100x10:04.001_095 reference_value: -28.907 group: NHk-C tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 04.001 ammonium ... methylisocyanide 1.00 curve: 04.001 curve_name: ammonium ... methylisocyanide curve_x: 1.00 shortname: 04.001_ammonium--methylisocyanide_1.00 geometry: NCIA_IHB100x10:04.001_100 reference_value: -29.353 group: NHk-C tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 04.001 ammonium ... methylisocyanide 1.05 curve: 04.001 curve_name: ammonium ... methylisocyanide curve_x: 1.05 shortname: 04.001_ammonium--methylisocyanide_1.05 geometry: NCIA_IHB100x10:04.001_105 reference_value: -29.189 group: NHk-C tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 04.001 ammonium ... methylisocyanide 1.10 curve: 04.001 curve_name: ammonium ... methylisocyanide curve_x: 1.10 shortname: 04.001_ammonium--methylisocyanide_1.10 geometry: NCIA_IHB100x10:04.001_110 reference_value: -28.605 group: NHk-C tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 04.001 ammonium ... methylisocyanide 1.25 curve: 04.001 curve_name: ammonium ... methylisocyanide curve_x: 1.25 shortname: 04.001_ammonium--methylisocyanide_1.25 geometry: NCIA_IHB100x10:04.001_125 reference_value: -25.557 group: NHk-C tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 04.001 ammonium ... methylisocyanide 1.50 curve: 04.001 curve_name: ammonium ... methylisocyanide curve_x: 1.50 shortname: 04.001_ammonium--methylisocyanide_1.50 geometry: NCIA_IHB100x10:04.001_150 reference_value: -19.758 group: NHk-C tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 04.001 ammonium ... methylisocyanide 2.00 curve: 04.001 curve_name: ammonium ... methylisocyanide curve_x: 2.00 shortname: 04.001_ammonium--methylisocyanide_2.00 geometry: NCIA_IHB100x10:04.001_200 reference_value: -11.959 group: NHk-C tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 04.002 imidazolium ... methylisocyanide 0.80 curve: 04.002 curve_name: imidazolium ... methylisocyanide curve_x: 0.80 shortname: 04.002_imidazolium--methylisocyanide_0.80 geometry: NCIA_IHB100x10:04.002_080 reference_value: -15.025 group: NHk-C tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 04.002 imidazolium ... methylisocyanide 0.85 curve: 04.002 curve_name: imidazolium ... methylisocyanide curve_x: 0.85 shortname: 04.002_imidazolium--methylisocyanide_0.85 geometry: NCIA_IHB100x10:04.002_085 reference_value: -18.611 group: NHk-C tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 04.002 imidazolium ... methylisocyanide 0.90 curve: 04.002 curve_name: imidazolium ... methylisocyanide curve_x: 0.90 shortname: 04.002_imidazolium--methylisocyanide_0.90 geometry: NCIA_IHB100x10:04.002_090 reference_value: -20.72 group: NHk-C tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 04.002 imidazolium ... methylisocyanide 0.95 curve: 04.002 curve_name: imidazolium ... methylisocyanide curve_x: 0.95 shortname: 04.002_imidazolium--methylisocyanide_0.95 geometry: NCIA_IHB100x10:04.002_095 reference_value: -21.783 group: NHk-C tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 04.002 imidazolium ... methylisocyanide 1.00 curve: 04.002 curve_name: imidazolium ... methylisocyanide curve_x: 1.00 shortname: 04.002_imidazolium--methylisocyanide_1.00 geometry: NCIA_IHB100x10:04.002_100 reference_value: -22.116 group: NHk-C tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 04.002 imidazolium ... methylisocyanide 1.05 curve: 04.002 curve_name: imidazolium ... methylisocyanide curve_x: 1.05 shortname: 04.002_imidazolium--methylisocyanide_1.05 geometry: NCIA_IHB100x10:04.002_105 reference_value: -21.946 group: NHk-C tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 04.002 imidazolium ... methylisocyanide 1.10 curve: 04.002 curve_name: imidazolium ... methylisocyanide curve_x: 1.10 shortname: 04.002_imidazolium--methylisocyanide_1.10 geometry: NCIA_IHB100x10:04.002_110 reference_value: -21.439 group: NHk-C tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 04.002 imidazolium ... methylisocyanide 1.25 curve: 04.002 curve_name: imidazolium ... methylisocyanide curve_x: 1.25 shortname: 04.002_imidazolium--methylisocyanide_1.25 geometry: NCIA_IHB100x10:04.002_125 reference_value: -18.946 group: NHk-C tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 04.002 imidazolium ... methylisocyanide 1.50 curve: 04.002 curve_name: imidazolium ... methylisocyanide curve_x: 1.50 shortname: 04.002_imidazolium--methylisocyanide_1.50 geometry: NCIA_IHB100x10:04.002_150 reference_value: -14.468 group: NHk-C tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 04.002 imidazolium ... methylisocyanide 2.00 curve: 04.002 curve_name: imidazolium ... methylisocyanide curve_x: 2.00 shortname: 04.002_imidazolium--methylisocyanide_2.00 geometry: NCIA_IHB100x10:04.002_200 reference_value: -8.791 group: NHk-C tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 04.003 trimethylammonium ... methylisocyanide 0.80 curve: 04.003 curve_name: trimethylammonium ... methylisocyanide curve_x: 0.80 shortname: 04.003_trimethylammonium--methylisocyanide_0.80 geometry: NCIA_IHB100x10:04.003_080 reference_value: -15.702 group: NHk-C tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 04.003 trimethylammonium ... methylisocyanide 0.85 curve: 04.003 curve_name: trimethylammonium ... methylisocyanide curve_x: 0.85 shortname: 04.003_trimethylammonium--methylisocyanide_0.85 geometry: NCIA_IHB100x10:04.003_085 reference_value: -19.321 group: NHk-C tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 04.003 trimethylammonium ... methylisocyanide 0.90 curve: 04.003 curve_name: trimethylammonium ... methylisocyanide curve_x: 0.90 shortname: 04.003_trimethylammonium--methylisocyanide_0.90 geometry: NCIA_IHB100x10:04.003_090 reference_value: -21.481 group: NHk-C tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 04.003 trimethylammonium ... methylisocyanide 0.95 curve: 04.003 curve_name: trimethylammonium ... methylisocyanide curve_x: 0.95 shortname: 04.003_trimethylammonium--methylisocyanide_0.95 geometry: NCIA_IHB100x10:04.003_095 reference_value: -22.601 group: NHk-C tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 04.003 trimethylammonium ... methylisocyanide 1.00 curve: 04.003 curve_name: trimethylammonium ... methylisocyanide curve_x: 1.00 shortname: 04.003_trimethylammonium--methylisocyanide_1.00 geometry: NCIA_IHB100x10:04.003_100 reference_value: -22.983 group: NHk-C tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 04.003 trimethylammonium ... methylisocyanide 1.05 curve: 04.003 curve_name: trimethylammonium ... methylisocyanide curve_x: 1.05 shortname: 04.003_trimethylammonium--methylisocyanide_1.05 geometry: NCIA_IHB100x10:04.003_105 reference_value: -22.855 group: NHk-C tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 04.003 trimethylammonium ... methylisocyanide 1.10 curve: 04.003 curve_name: trimethylammonium ... methylisocyanide curve_x: 1.10 shortname: 04.003_trimethylammonium--methylisocyanide_1.10 geometry: NCIA_IHB100x10:04.003_110 reference_value: -22.38 group: NHk-C tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 04.003 trimethylammonium ... methylisocyanide 1.25 curve: 04.003 curve_name: trimethylammonium ... methylisocyanide curve_x: 1.25 shortname: 04.003_trimethylammonium--methylisocyanide_1.25 geometry: NCIA_IHB100x10:04.003_125 reference_value: -19.932 group: NHk-C tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 04.003 trimethylammonium ... methylisocyanide 1.50 curve: 04.003 curve_name: trimethylammonium ... methylisocyanide curve_x: 1.50 shortname: 04.003_trimethylammonium--methylisocyanide_1.50 geometry: NCIA_IHB100x10:04.003_150 reference_value: -15.413 group: NHk-C tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 04.003 trimethylammonium ... methylisocyanide 2.00 curve: 04.003 curve_name: trimethylammonium ... methylisocyanide curve_x: 2.00 shortname: 04.003_trimethylammonium--methylisocyanide_2.00 geometry: NCIA_IHB100x10:04.003_200 reference_value: -9.527 group: NHk-C tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 04.004 guanidinium ... methylisocyanide 0.80 curve: 04.004 curve_name: guanidinium ... methylisocyanide curve_x: 0.80 shortname: 04.004_guanidinium--methylisocyanide_0.80 geometry: NCIA_IHB100x10:04.004_080 reference_value: -14.749 group: NHk-C tags: "scaling0.80,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 04.004 guanidinium ... methylisocyanide 0.85 curve: 04.004 curve_name: guanidinium ... methylisocyanide curve_x: 0.85 shortname: 04.004_guanidinium--methylisocyanide_0.85 geometry: NCIA_IHB100x10:04.004_085 reference_value: -17.923 group: NHk-C tags: "scaling0.85,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 04.004 guanidinium ... methylisocyanide 0.90 curve: 04.004 curve_name: guanidinium ... methylisocyanide curve_x: 0.90 shortname: 04.004_guanidinium--methylisocyanide_0.90 geometry: NCIA_IHB100x10:04.004_090 reference_value: -19.836 group: NHk-C tags: "scaling0.90,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 04.004 guanidinium ... methylisocyanide 0.95 curve: 04.004 curve_name: guanidinium ... methylisocyanide curve_x: 0.95 shortname: 04.004_guanidinium--methylisocyanide_0.95 geometry: NCIA_IHB100x10:04.004_095 reference_value: -20.81 group: NHk-C tags: "scaling0.95,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 04.004 guanidinium ... methylisocyanide 1.00 curve: 04.004 curve_name: guanidinium ... methylisocyanide curve_x: 1.00 shortname: 04.004_guanidinium--methylisocyanide_1.00 geometry: NCIA_IHB100x10:04.004_100 reference_value: -21.101 group: NHk-C tags: "scaling1.00,equilibrium,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 04.004 guanidinium ... methylisocyanide 1.05 curve: 04.004 curve_name: guanidinium ... methylisocyanide curve_x: 1.05 shortname: 04.004_guanidinium--methylisocyanide_1.05 geometry: NCIA_IHB100x10:04.004_105 reference_value: -20.91 group: NHk-C tags: "scaling1.05,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 04.004 guanidinium ... methylisocyanide 1.10 curve: 04.004 curve_name: guanidinium ... methylisocyanide curve_x: 1.10 shortname: 04.004_guanidinium--methylisocyanide_1.10 geometry: NCIA_IHB100x10:04.004_110 reference_value: -20.389 group: NHk-C tags: "scaling1.10,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 04.004 guanidinium ... methylisocyanide 1.25 curve: 04.004 curve_name: guanidinium ... methylisocyanide curve_x: 1.25 shortname: 04.004_guanidinium--methylisocyanide_1.25 geometry: NCIA_IHB100x10:04.004_125 reference_value: -17.869 group: NHk-C tags: "scaling1.25,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 04.004 guanidinium ... methylisocyanide 1.50 curve: 04.004 curve_name: guanidinium ... methylisocyanide curve_x: 1.50 shortname: 04.004_guanidinium--methylisocyanide_1.50 geometry: NCIA_IHB100x10:04.004_150 reference_value: -13.414 group: NHk-C tags: "scaling1.50,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 04.004 guanidinium ... methylisocyanide 2.00 curve: 04.004 curve_name: guanidinium ... methylisocyanide curve_x: 2.00 shortname: 04.004_guanidinium--methylisocyanide_2.00 geometry: NCIA_IHB100x10:04.004_200 reference_value: -7.928 group: NHk-C tags: "scaling2.0,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 05.001 water ... oxalate 0.80 curve: 05.001 curve_name: water ... oxalate curve_x: 0.80 shortname: 05.001_water--oxalate_0.80 geometry: NCIA_IHB100x10:05.001_080 reference_value: -22.482 group: OH-Oa tags: "scaling0.80,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.001 water ... oxalate 0.85 curve: 05.001 curve_name: water ... oxalate curve_x: 0.85 shortname: 05.001_water--oxalate_0.85 geometry: NCIA_IHB100x10:05.001_085 reference_value: -26.797 group: OH-Oa tags: "scaling0.85,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.001 water ... oxalate 0.90 curve: 05.001 curve_name: water ... oxalate curve_x: 0.90 shortname: 05.001_water--oxalate_0.90 geometry: NCIA_IHB100x10:05.001_090 reference_value: -29.228 group: OH-Oa tags: "scaling0.90,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.001 water ... oxalate 0.95 curve: 05.001 curve_name: water ... oxalate curve_x: 0.95 shortname: 05.001_water--oxalate_0.95 geometry: NCIA_IHB100x10:05.001_095 reference_value: -30.347 group: OH-Oa tags: "scaling0.95,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.001 water ... oxalate 1.00 curve: 05.001 curve_name: water ... oxalate curve_x: 1.00 shortname: 05.001_water--oxalate_1.00 geometry: NCIA_IHB100x10:05.001_100 reference_value: -30.569 group: OH-Oa tags: "scaling1.00,equilibrium,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.001 water ... oxalate 1.05 curve: 05.001 curve_name: water ... oxalate curve_x: 1.05 shortname: 05.001_water--oxalate_1.05 geometry: NCIA_IHB100x10:05.001_105 reference_value: -30.188 group: OH-Oa tags: "scaling1.05,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.001 water ... oxalate 1.10 curve: 05.001 curve_name: water ... oxalate curve_x: 1.10 shortname: 05.001_water--oxalate_1.10 geometry: NCIA_IHB100x10:05.001_110 reference_value: -29.414 group: OH-Oa tags: "scaling1.10,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.001 water ... oxalate 1.25 curve: 05.001 curve_name: water ... oxalate curve_x: 1.25 shortname: 05.001_water--oxalate_1.25 geometry: NCIA_IHB100x10:05.001_125 reference_value: -26.014 group: OH-Oa tags: "scaling1.25,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.001 water ... oxalate 1.50 curve: 05.001 curve_name: water ... oxalate curve_x: 1.50 shortname: 05.001_water--oxalate_1.50 geometry: NCIA_IHB100x10:05.001_150 reference_value: -20.117 group: OH-Oa tags: "scaling1.50,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.001 water ... oxalate 2.00 curve: 05.001 curve_name: water ... oxalate curve_x: 2.00 shortname: 05.001_water--oxalate_2.00 geometry: NCIA_IHB100x10:05.001_200 reference_value: -12.323 group: OH-Oa tags: "scaling2.0,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.002 acetic acid ... benzoate 0.80 curve: 05.002 curve_name: acetic acid ... benzoate curve_x: 0.80 shortname: 05.002_aceticacid--benzoate_0.80 geometry: NCIA_IHB100x10:05.002_080 reference_value: -21.801 group: OH-Oa tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 05.002 acetic acid ... benzoate 0.85 curve: 05.002 curve_name: acetic acid ... benzoate curve_x: 0.85 shortname: 05.002_aceticacid--benzoate_0.85 geometry: NCIA_IHB100x10:05.002_085 reference_value: -26.355 group: OH-Oa tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 05.002 acetic acid ... benzoate 0.90 curve: 05.002 curve_name: acetic acid ... benzoate curve_x: 0.90 shortname: 05.002_aceticacid--benzoate_0.90 geometry: NCIA_IHB100x10:05.002_090 reference_value: -28.943 group: OH-Oa tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 05.002 acetic acid ... benzoate 0.95 curve: 05.002 curve_name: acetic acid ... benzoate curve_x: 0.95 shortname: 05.002_aceticacid--benzoate_0.95 geometry: NCIA_IHB100x10:05.002_095 reference_value: -30.183 group: OH-Oa tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 05.002 acetic acid ... benzoate 1.00 curve: 05.002 curve_name: acetic acid ... benzoate curve_x: 1.00 shortname: 05.002_aceticacid--benzoate_1.00 geometry: NCIA_IHB100x10:05.002_100 reference_value: -30.495 group: OH-Oa tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 05.002 acetic acid ... benzoate 1.05 curve: 05.002 curve_name: acetic acid ... benzoate curve_x: 1.05 shortname: 05.002_aceticacid--benzoate_1.05 geometry: NCIA_IHB100x10:05.002_105 reference_value: -30.175 group: OH-Oa tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 05.002 acetic acid ... benzoate 1.10 curve: 05.002 curve_name: acetic acid ... benzoate curve_x: 1.10 shortname: 05.002_aceticacid--benzoate_1.10 geometry: NCIA_IHB100x10:05.002_110 reference_value: -29.428 group: OH-Oa tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 05.002 acetic acid ... benzoate 1.25 curve: 05.002 curve_name: acetic acid ... benzoate curve_x: 1.25 shortname: 05.002_aceticacid--benzoate_1.25 geometry: NCIA_IHB100x10:05.002_125 reference_value: -25.92 group: OH-Oa tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 05.002 acetic acid ... benzoate 1.50 curve: 05.002 curve_name: acetic acid ... benzoate curve_x: 1.50 shortname: 05.002_aceticacid--benzoate_1.50 geometry: NCIA_IHB100x10:05.002_150 reference_value: -19.479 group: OH-Oa tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.002 acetic acid ... benzoate 2.00 curve: 05.002 curve_name: acetic acid ... benzoate curve_x: 2.00 shortname: 05.002_aceticacid--benzoate_2.00 geometry: NCIA_IHB100x10:05.002_200 reference_value: -10.744 group: OH-Oa tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 05.003 acetic acid ... nitrite 0.80 curve: 05.003 curve_name: acetic acid ... nitrite curve_x: 0.80 shortname: 05.003_aceticacid--nitrite_0.80 geometry: NCIA_IHB100x10:05.003_080 reference_value: -29.915 group: OH-Oa tags: "scaling0.80,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 05.003 acetic acid ... nitrite 0.85 curve: 05.003 curve_name: acetic acid ... nitrite curve_x: 0.85 shortname: 05.003_aceticacid--nitrite_0.85 geometry: NCIA_IHB100x10:05.003_085 reference_value: -35.55 group: OH-Oa tags: "scaling0.85,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 05.003 acetic acid ... nitrite 0.90 curve: 05.003 curve_name: acetic acid ... nitrite curve_x: 0.90 shortname: 05.003_aceticacid--nitrite_0.90 geometry: NCIA_IHB100x10:05.003_090 reference_value: -38.669 group: OH-Oa tags: "scaling0.90,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 05.003 acetic acid ... nitrite 0.95 curve: 05.003 curve_name: acetic acid ... nitrite curve_x: 0.95 shortname: 05.003_aceticacid--nitrite_0.95 geometry: NCIA_IHB100x10:05.003_095 reference_value: -40.085 group: OH-Oa tags: "scaling0.95,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 05.003 acetic acid ... nitrite 1.00 curve: 05.003 curve_name: acetic acid ... nitrite curve_x: 1.00 shortname: 05.003_aceticacid--nitrite_1.00 geometry: NCIA_IHB100x10:05.003_100 reference_value: -40.347 group: OH-Oa tags: "scaling1.00,equilibrium,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 05.003 acetic acid ... nitrite 1.05 curve: 05.003 curve_name: acetic acid ... nitrite curve_x: 1.05 shortname: 05.003_aceticacid--nitrite_1.05 geometry: NCIA_IHB100x10:05.003_105 reference_value: -39.833 group: OH-Oa tags: "scaling1.05,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 05.003 acetic acid ... nitrite 1.10 curve: 05.003 curve_name: acetic acid ... nitrite curve_x: 1.10 shortname: 05.003_aceticacid--nitrite_1.10 geometry: NCIA_IHB100x10:05.003_110 reference_value: -38.8 group: OH-Oa tags: "scaling1.10,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 05.003 acetic acid ... nitrite 1.25 curve: 05.003 curve_name: acetic acid ... nitrite curve_x: 1.25 shortname: 05.003_aceticacid--nitrite_1.25 geometry: NCIA_IHB100x10:05.003_125 reference_value: -34.161 group: OH-Oa tags: "scaling1.25,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 05.003 acetic acid ... nitrite 1.50 curve: 05.003 curve_name: acetic acid ... nitrite curve_x: 1.50 shortname: 05.003_aceticacid--nitrite_1.50 geometry: NCIA_IHB100x10:05.003_150 reference_value: -25.692 group: OH-Oa tags: "scaling1.50,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 05.003 acetic acid ... nitrite 2.00 curve: 05.003 curve_name: acetic acid ... nitrite curve_x: 2.00 shortname: 05.003_aceticacid--nitrite_2.00 geometry: NCIA_IHB100x10:05.003_200 reference_value: -14.051 group: OH-Oa tags: "scaling2.0,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 05.004 methanol ... acetate 0.80 curve: 05.004 curve_name: methanol ... acetate curve_x: 0.80 shortname: 05.004_methanol--acetate_0.80 geometry: NCIA_IHB100x10:05.004_080 reference_value: -14.388 group: OH-Oa tags: "scaling0.80,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.004 methanol ... acetate 0.85 curve: 05.004 curve_name: methanol ... acetate curve_x: 0.85 shortname: 05.004_methanol--acetate_0.85 geometry: NCIA_IHB100x10:05.004_085 reference_value: -17.931 group: OH-Oa tags: "scaling0.85,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.004 methanol ... acetate 0.90 curve: 05.004 curve_name: methanol ... acetate curve_x: 0.90 shortname: 05.004_methanol--acetate_0.90 geometry: NCIA_IHB100x10:05.004_090 reference_value: -19.968 group: OH-Oa tags: "scaling0.90,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.004 methanol ... acetate 0.95 curve: 05.004 curve_name: methanol ... acetate curve_x: 0.95 shortname: 05.004_methanol--acetate_0.95 geometry: NCIA_IHB100x10:05.004_095 reference_value: -20.959 group: OH-Oa tags: "scaling0.95,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.004 methanol ... acetate 1.00 curve: 05.004 curve_name: methanol ... acetate curve_x: 1.00 shortname: 05.004_methanol--acetate_1.00 geometry: NCIA_IHB100x10:05.004_100 reference_value: -21.227 group: OH-Oa tags: "scaling1.00,equilibrium,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.004 methanol ... acetate 1.05 curve: 05.004 curve_name: methanol ... acetate curve_x: 1.05 shortname: 05.004_methanol--acetate_1.05 geometry: NCIA_IHB100x10:05.004_105 reference_value: -21.006 group: OH-Oa tags: "scaling1.05,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.004 methanol ... acetate 1.10 curve: 05.004 curve_name: methanol ... acetate curve_x: 1.10 shortname: 05.004_methanol--acetate_1.10 geometry: NCIA_IHB100x10:05.004_110 reference_value: -20.461 group: OH-Oa tags: "scaling1.10,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.004 methanol ... acetate 1.25 curve: 05.004 curve_name: methanol ... acetate curve_x: 1.25 shortname: 05.004_methanol--acetate_1.25 geometry: NCIA_IHB100x10:05.004_125 reference_value: -17.92 group: OH-Oa tags: "scaling1.25,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.004 methanol ... acetate 1.50 curve: 05.004 curve_name: methanol ... acetate curve_x: 1.50 shortname: 05.004_methanol--acetate_1.50 geometry: NCIA_IHB100x10:05.004_150 reference_value: -13.424 group: OH-Oa tags: "scaling1.50,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.004 methanol ... acetate 2.00 curve: 05.004 curve_name: methanol ... acetate curve_x: 2.00 shortname: 05.004_methanol--acetate_2.00 geometry: NCIA_IHB100x10:05.004_200 reference_value: -7.645 group: OH-Oa tags: "scaling2.0,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.005 methanol ... benzoate 0.80 curve: 05.005 curve_name: methanol ... benzoate curve_x: 0.80 shortname: 05.005_methanol--benzoate_0.80 geometry: NCIA_IHB100x10:05.005_080 reference_value: -12.678 group: OH-Oa tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 05.005 methanol ... benzoate 0.85 curve: 05.005 curve_name: methanol ... benzoate curve_x: 0.85 shortname: 05.005_methanol--benzoate_0.85 geometry: NCIA_IHB100x10:05.005_085 reference_value: -16.075 group: OH-Oa tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 05.005 methanol ... benzoate 0.90 curve: 05.005 curve_name: methanol ... benzoate curve_x: 0.90 shortname: 05.005_methanol--benzoate_0.90 geometry: NCIA_IHB100x10:05.005_090 reference_value: -18.03 group: OH-Oa tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 05.005 methanol ... benzoate 0.95 curve: 05.005 curve_name: methanol ... benzoate curve_x: 0.95 shortname: 05.005_methanol--benzoate_0.95 geometry: NCIA_IHB100x10:05.005_095 reference_value: -18.984 group: OH-Oa tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 05.005 methanol ... benzoate 1.00 curve: 05.005 curve_name: methanol ... benzoate curve_x: 1.00 shortname: 05.005_methanol--benzoate_1.00 geometry: NCIA_IHB100x10:05.005_100 reference_value: -19.248 group: OH-Oa tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 05.005 methanol ... benzoate 1.05 curve: 05.005 curve_name: methanol ... benzoate curve_x: 1.05 shortname: 05.005_methanol--benzoate_1.05 geometry: NCIA_IHB100x10:05.005_105 reference_value: -19.049 group: OH-Oa tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 05.005 methanol ... benzoate 1.10 curve: 05.005 curve_name: methanol ... benzoate curve_x: 1.10 shortname: 05.005_methanol--benzoate_1.10 geometry: NCIA_IHB100x10:05.005_110 reference_value: -18.545 group: OH-Oa tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 05.005 methanol ... benzoate 1.25 curve: 05.005 curve_name: methanol ... benzoate curve_x: 1.25 shortname: 05.005_methanol--benzoate_1.25 geometry: NCIA_IHB100x10:05.005_125 reference_value: -16.188 group: OH-Oa tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 05.005 methanol ... benzoate 1.50 curve: 05.005 curve_name: methanol ... benzoate curve_x: 1.50 shortname: 05.005_methanol--benzoate_1.50 geometry: NCIA_IHB100x10:05.005_150 reference_value: -12.056 group: OH-Oa tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.005 methanol ... benzoate 2.00 curve: 05.005 curve_name: methanol ... benzoate curve_x: 2.00 shortname: 05.005_methanol--benzoate_2.00 geometry: NCIA_IHB100x10:05.005_200 reference_value: -6.833 group: OH-Oa tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 05.006 methanol ... nitrate 0.80 curve: 05.006 curve_name: methanol ... nitrate curve_x: 0.80 shortname: 05.006_methanol--nitrate_0.80 geometry: NCIA_IHB100x10:05.006_080 reference_value: -10.574 group: OH-Oa tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 05.006 methanol ... nitrate 0.85 curve: 05.006 curve_name: methanol ... nitrate curve_x: 0.85 shortname: 05.006_methanol--nitrate_0.85 geometry: NCIA_IHB100x10:05.006_085 reference_value: -13.607 group: OH-Oa tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 05.006 methanol ... nitrate 0.90 curve: 05.006 curve_name: methanol ... nitrate curve_x: 0.90 shortname: 05.006_methanol--nitrate_0.90 geometry: NCIA_IHB100x10:05.006_090 reference_value: -15.34 group: OH-Oa tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 05.006 methanol ... nitrate 0.95 curve: 05.006 curve_name: methanol ... nitrate curve_x: 0.95 shortname: 05.006_methanol--nitrate_0.95 geometry: NCIA_IHB100x10:05.006_095 reference_value: -16.174 group: OH-Oa tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 05.006 methanol ... nitrate 1.00 curve: 05.006 curve_name: methanol ... nitrate curve_x: 1.00 shortname: 05.006_methanol--nitrate_1.00 geometry: NCIA_IHB100x10:05.006_100 reference_value: -16.397 group: OH-Oa tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 05.006 methanol ... nitrate 1.05 curve: 05.006 curve_name: methanol ... nitrate curve_x: 1.05 shortname: 05.006_methanol--nitrate_1.05 geometry: NCIA_IHB100x10:05.006_105 reference_value: -16.211 group: OH-Oa tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 05.006 methanol ... nitrate 1.10 curve: 05.006 curve_name: methanol ... nitrate curve_x: 1.10 shortname: 05.006_methanol--nitrate_1.10 geometry: NCIA_IHB100x10:05.006_110 reference_value: -15.762 group: OH-Oa tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 05.006 methanol ... nitrate 1.25 curve: 05.006 curve_name: methanol ... nitrate curve_x: 1.25 shortname: 05.006_methanol--nitrate_1.25 geometry: NCIA_IHB100x10:05.006_125 reference_value: -13.702 group: OH-Oa tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 05.006 methanol ... nitrate 1.50 curve: 05.006 curve_name: methanol ... nitrate curve_x: 1.50 shortname: 05.006_methanol--nitrate_1.50 geometry: NCIA_IHB100x10:05.006_150 reference_value: -10.17 group: OH-Oa tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.006 methanol ... nitrate 2.00 curve: 05.006 curve_name: methanol ... nitrate curve_x: 2.00 shortname: 05.006_methanol--nitrate_2.00 geometry: NCIA_IHB100x10:05.006_200 reference_value: -5.796 group: OH-Oa tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 05.007 methanol ... nitrite 0.80 curve: 05.007 curve_name: methanol ... nitrite curve_x: 0.80 shortname: 05.007_methanol--nitrite_0.80 geometry: NCIA_IHB100x10:05.007_080 reference_value: -12.807 group: OH-Oa tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 05.007 methanol ... nitrite 0.85 curve: 05.007 curve_name: methanol ... nitrite curve_x: 0.85 shortname: 05.007_methanol--nitrite_0.85 geometry: NCIA_IHB100x10:05.007_085 reference_value: -16.06 group: OH-Oa tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 05.007 methanol ... nitrite 0.90 curve: 05.007 curve_name: methanol ... nitrite curve_x: 0.90 shortname: 05.007_methanol--nitrite_0.90 geometry: NCIA_IHB100x10:05.007_090 reference_value: -17.941 group: OH-Oa tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 05.007 methanol ... nitrite 0.95 curve: 05.007 curve_name: methanol ... nitrite curve_x: 0.95 shortname: 05.007_methanol--nitrite_0.95 geometry: NCIA_IHB100x10:05.007_095 reference_value: -18.871 group: OH-Oa tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 05.007 methanol ... nitrite 1.00 curve: 05.007 curve_name: methanol ... nitrite curve_x: 1.00 shortname: 05.007_methanol--nitrite_1.00 geometry: NCIA_IHB100x10:05.007_100 reference_value: -19.144 group: OH-Oa tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 05.007 methanol ... nitrite 1.05 curve: 05.007 curve_name: methanol ... nitrite curve_x: 1.05 shortname: 05.007_methanol--nitrite_1.05 geometry: NCIA_IHB100x10:05.007_105 reference_value: -18.974 group: OH-Oa tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 05.007 methanol ... nitrite 1.10 curve: 05.007 curve_name: methanol ... nitrite curve_x: 1.10 shortname: 05.007_methanol--nitrite_1.10 geometry: NCIA_IHB100x10:05.007_110 reference_value: -18.512 group: OH-Oa tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 05.007 methanol ... nitrite 1.25 curve: 05.007 curve_name: methanol ... nitrite curve_x: 1.25 shortname: 05.007_methanol--nitrite_1.25 geometry: NCIA_IHB100x10:05.007_125 reference_value: -16.296 group: OH-Oa tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 05.007 methanol ... nitrite 1.50 curve: 05.007 curve_name: methanol ... nitrite curve_x: 1.50 shortname: 05.007_methanol--nitrite_1.50 geometry: NCIA_IHB100x10:05.007_150 reference_value: -12.315 group: OH-Oa tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.007 methanol ... nitrite 2.00 curve: 05.007 curve_name: methanol ... nitrite curve_x: 2.00 shortname: 05.007_methanol--nitrite_2.00 geometry: NCIA_IHB100x10:05.007_200 reference_value: -7.069 group: OH-Oa tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 05.008 phenol ... acetate 0.80 curve: 05.008 curve_name: phenol ... acetate curve_x: 0.80 shortname: 05.008_phenol--acetate_0.80 geometry: NCIA_IHB100x10:05.008_080 reference_value: -23.628 group: OH-Oa tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 05.008 phenol ... acetate 0.85 curve: 05.008 curve_name: phenol ... acetate curve_x: 0.85 shortname: 05.008_phenol--acetate_0.85 geometry: NCIA_IHB100x10:05.008_085 reference_value: -28.244 group: OH-Oa tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 05.008 phenol ... acetate 0.90 curve: 05.008 curve_name: phenol ... acetate curve_x: 0.90 shortname: 05.008_phenol--acetate_0.90 geometry: NCIA_IHB100x10:05.008_090 reference_value: -30.91 group: OH-Oa tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 05.008 phenol ... acetate 0.95 curve: 05.008 curve_name: phenol ... acetate curve_x: 0.95 shortname: 05.008_phenol--acetate_0.95 geometry: NCIA_IHB100x10:05.008_095 reference_value: -32.212 group: OH-Oa tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 05.008 phenol ... acetate 1.00 curve: 05.008 curve_name: phenol ... acetate curve_x: 1.00 shortname: 05.008_phenol--acetate_1.00 geometry: NCIA_IHB100x10:05.008_100 reference_value: -32.564 group: OH-Oa tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 05.008 phenol ... acetate 1.05 curve: 05.008 curve_name: phenol ... acetate curve_x: 1.05 shortname: 05.008_phenol--acetate_1.05 geometry: NCIA_IHB100x10:05.008_105 reference_value: -32.262 group: OH-Oa tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 05.008 phenol ... acetate 1.10 curve: 05.008 curve_name: phenol ... acetate curve_x: 1.10 shortname: 05.008_phenol--acetate_1.10 geometry: NCIA_IHB100x10:05.008_110 reference_value: -31.516 group: OH-Oa tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 05.008 phenol ... acetate 1.25 curve: 05.008 curve_name: phenol ... acetate curve_x: 1.25 shortname: 05.008_phenol--acetate_1.25 geometry: NCIA_IHB100x10:05.008_125 reference_value: -27.962 group: OH-Oa tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 05.008 phenol ... acetate 1.50 curve: 05.008 curve_name: phenol ... acetate curve_x: 1.50 shortname: 05.008_phenol--acetate_1.50 geometry: NCIA_IHB100x10:05.008_150 reference_value: -21.416 group: OH-Oa tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.008 phenol ... acetate 2.00 curve: 05.008 curve_name: phenol ... acetate curve_x: 2.00 shortname: 05.008_phenol--acetate_2.00 geometry: NCIA_IHB100x10:05.008_200 reference_value: -12.473 group: OH-Oa tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 05.009 phenol ... benzoate 0.80 curve: 05.009 curve_name: phenol ... benzoate curve_x: 0.80 shortname: 05.009_phenol--benzoate_0.80 geometry: NCIA_IHB100x10:05.009_080 reference_value: -20.077 group: OH-Oa tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.009 phenol ... benzoate 0.85 curve: 05.009 curve_name: phenol ... benzoate curve_x: 0.85 shortname: 05.009_phenol--benzoate_0.85 geometry: NCIA_IHB100x10:05.009_085 reference_value: -24.168 group: OH-Oa tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.009 phenol ... benzoate 0.90 curve: 05.009 curve_name: phenol ... benzoate curve_x: 0.90 shortname: 05.009_phenol--benzoate_0.90 geometry: NCIA_IHB100x10:05.009_090 reference_value: -26.53 group: OH-Oa tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.009 phenol ... benzoate 0.95 curve: 05.009 curve_name: phenol ... benzoate curve_x: 0.95 shortname: 05.009_phenol--benzoate_0.95 geometry: NCIA_IHB100x10:05.009_095 reference_value: -27.691 group: OH-Oa tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.009 phenol ... benzoate 1.00 curve: 05.009 curve_name: phenol ... benzoate curve_x: 1.00 shortname: 05.009_phenol--benzoate_1.00 geometry: NCIA_IHB100x10:05.009_100 reference_value: -28.015 group: OH-Oa tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.009 phenol ... benzoate 1.05 curve: 05.009 curve_name: phenol ... benzoate curve_x: 1.05 shortname: 05.009_phenol--benzoate_1.05 geometry: NCIA_IHB100x10:05.009_105 reference_value: -27.764 group: OH-Oa tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.009 phenol ... benzoate 1.10 curve: 05.009 curve_name: phenol ... benzoate curve_x: 1.10 shortname: 05.009_phenol--benzoate_1.10 geometry: NCIA_IHB100x10:05.009_110 reference_value: -27.126 group: OH-Oa tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.009 phenol ... benzoate 1.25 curve: 05.009 curve_name: phenol ... benzoate curve_x: 1.25 shortname: 05.009_phenol--benzoate_1.25 geometry: NCIA_IHB100x10:05.009_125 reference_value: -24.045 group: OH-Oa tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.009 phenol ... benzoate 1.50 curve: 05.009 curve_name: phenol ... benzoate curve_x: 1.50 shortname: 05.009_phenol--benzoate_1.50 geometry: NCIA_IHB100x10:05.009_150 reference_value: -18.34 group: OH-Oa tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.009 phenol ... benzoate 2.00 curve: 05.009 curve_name: phenol ... benzoate curve_x: 2.00 shortname: 05.009_phenol--benzoate_2.00 geometry: NCIA_IHB100x10:05.009_200 reference_value: -10.561 group: OH-Oa tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.010 phenol ... nitrate 0.80 curve: 05.010 curve_name: phenol ... nitrate curve_x: 0.80 shortname: 05.010_phenol--nitrate_0.80 geometry: NCIA_IHB100x10:05.010_080 reference_value: -17.79 group: OH-Oa tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 05.010 phenol ... nitrate 0.85 curve: 05.010 curve_name: phenol ... nitrate curve_x: 0.85 shortname: 05.010_phenol--nitrate_0.85 geometry: NCIA_IHB100x10:05.010_085 reference_value: -21.482 group: OH-Oa tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 05.010 phenol ... nitrate 0.90 curve: 05.010 curve_name: phenol ... nitrate curve_x: 0.90 shortname: 05.010_phenol--nitrate_0.90 geometry: NCIA_IHB100x10:05.010_090 reference_value: -23.612 group: OH-Oa tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 05.010 phenol ... nitrate 0.95 curve: 05.010 curve_name: phenol ... nitrate curve_x: 0.95 shortname: 05.010_phenol--nitrate_0.95 geometry: NCIA_IHB100x10:05.010_095 reference_value: -24.648 group: OH-Oa tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 05.010 phenol ... nitrate 1.00 curve: 05.010 curve_name: phenol ... nitrate curve_x: 1.00 shortname: 05.010_phenol--nitrate_1.00 geometry: NCIA_IHB100x10:05.010_100 reference_value: -24.921 group: OH-Oa tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 05.010 phenol ... nitrate 1.05 curve: 05.010 curve_name: phenol ... nitrate curve_x: 1.05 shortname: 05.010_phenol--nitrate_1.05 geometry: NCIA_IHB100x10:05.010_105 reference_value: -24.671 group: OH-Oa tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 05.010 phenol ... nitrate 1.10 curve: 05.010 curve_name: phenol ... nitrate curve_x: 1.10 shortname: 05.010_phenol--nitrate_1.10 geometry: NCIA_IHB100x10:05.010_110 reference_value: -24.073 group: OH-Oa tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 05.010 phenol ... nitrate 1.25 curve: 05.010 curve_name: phenol ... nitrate curve_x: 1.25 shortname: 05.010_phenol--nitrate_1.25 geometry: NCIA_IHB100x10:05.010_125 reference_value: -21.258 group: OH-Oa tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 05.010 phenol ... nitrate 1.50 curve: 05.010 curve_name: phenol ... nitrate curve_x: 1.50 shortname: 05.010_phenol--nitrate_1.50 geometry: NCIA_IHB100x10:05.010_150 reference_value: -16.173 group: OH-Oa tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.010 phenol ... nitrate 2.00 curve: 05.010 curve_name: phenol ... nitrate curve_x: 2.00 shortname: 05.010_phenol--nitrate_2.00 geometry: NCIA_IHB100x10:05.010_200 reference_value: -9.405 group: OH-Oa tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 05.011 phenol ... nitrite 0.80 curve: 05.011 curve_name: phenol ... nitrite curve_x: 0.80 shortname: 05.011_phenol--nitrite_0.80 geometry: NCIA_IHB100x10:05.011_080 reference_value: -21.742 group: OH-Oa tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.011 phenol ... nitrite 0.85 curve: 05.011 curve_name: phenol ... nitrite curve_x: 0.85 shortname: 05.011_phenol--nitrite_0.85 geometry: NCIA_IHB100x10:05.011_085 reference_value: -25.291 group: OH-Oa tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.011 phenol ... nitrite 0.90 curve: 05.011 curve_name: phenol ... nitrite curve_x: 0.90 shortname: 05.011_phenol--nitrite_0.90 geometry: NCIA_IHB100x10:05.011_090 reference_value: -27.334 group: OH-Oa tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.011 phenol ... nitrite 0.95 curve: 05.011 curve_name: phenol ... nitrite curve_x: 0.95 shortname: 05.011_phenol--nitrite_0.95 geometry: NCIA_IHB100x10:05.011_095 reference_value: -28.33 group: OH-Oa tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.011 phenol ... nitrite 1.00 curve: 05.011 curve_name: phenol ... nitrite curve_x: 1.00 shortname: 05.011_phenol--nitrite_1.00 geometry: NCIA_IHB100x10:05.011_100 reference_value: -28.596 group: OH-Oa tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.011 phenol ... nitrite 1.05 curve: 05.011 curve_name: phenol ... nitrite curve_x: 1.05 shortname: 05.011_phenol--nitrite_1.05 geometry: NCIA_IHB100x10:05.011_105 reference_value: -28.358 group: OH-Oa tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.011 phenol ... nitrite 1.10 curve: 05.011 curve_name: phenol ... nitrite curve_x: 1.10 shortname: 05.011_phenol--nitrite_1.10 geometry: NCIA_IHB100x10:05.011_110 reference_value: -27.78 group: OH-Oa tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.011 phenol ... nitrite 1.25 curve: 05.011 curve_name: phenol ... nitrite curve_x: 1.25 shortname: 05.011_phenol--nitrite_1.25 geometry: NCIA_IHB100x10:05.011_125 reference_value: -25.003 group: OH-Oa tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.011 phenol ... nitrite 1.50 curve: 05.011 curve_name: phenol ... nitrite curve_x: 1.50 shortname: 05.011_phenol--nitrite_1.50 geometry: NCIA_IHB100x10:05.011_150 reference_value: -19.759 group: OH-Oa tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.011 phenol ... nitrite 2.00 curve: 05.011 curve_name: phenol ... nitrite curve_x: 2.00 shortname: 05.011_phenol--nitrite_2.00 geometry: NCIA_IHB100x10:05.011_200 reference_value: -12.122 group: OH-Oa tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.012 water ... hydroxide 0.80 curve: 05.012 curve_name: water ... hydroxide curve_x: 0.80 shortname: 05.012_water--hydroxide_0.80 geometry: NCIA_IHB100x10:05.012_080 reference_value: -31.074 group: OH-Oa tags: "scaling0.80,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.012 water ... hydroxide 0.85 curve: 05.012 curve_name: water ... hydroxide curve_x: 0.85 shortname: 05.012_water--hydroxide_0.85 geometry: NCIA_IHB100x10:05.012_085 reference_value: -36.369 group: OH-Oa tags: "scaling0.85,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.012 water ... hydroxide 0.90 curve: 05.012 curve_name: water ... hydroxide curve_x: 0.90 shortname: 05.012_water--hydroxide_0.90 geometry: NCIA_IHB100x10:05.012_090 reference_value: -39.308 group: OH-Oa tags: "scaling0.90,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.012 water ... hydroxide 0.95 curve: 05.012 curve_name: water ... hydroxide curve_x: 0.95 shortname: 05.012_water--hydroxide_0.95 geometry: NCIA_IHB100x10:05.012_095 reference_value: -40.658 group: OH-Oa tags: "scaling0.95,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.012 water ... hydroxide 1.00 curve: 05.012 curve_name: water ... hydroxide curve_x: 1.00 shortname: 05.012_water--hydroxide_1.00 geometry: NCIA_IHB100x10:05.012_100 reference_value: -40.928 group: OH-Oa tags: "scaling1.00,equilibrium,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.012 water ... hydroxide 1.05 curve: 05.012 curve_name: water ... hydroxide curve_x: 1.05 shortname: 05.012_water--hydroxide_1.05 geometry: NCIA_IHB100x10:05.012_105 reference_value: -40.471 group: OH-Oa tags: "scaling1.05,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.012 water ... hydroxide 1.10 curve: 05.012 curve_name: water ... hydroxide curve_x: 1.10 shortname: 05.012_water--hydroxide_1.10 geometry: NCIA_IHB100x10:05.012_110 reference_value: -39.525 group: OH-Oa tags: "scaling1.10,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.012 water ... hydroxide 1.25 curve: 05.012 curve_name: water ... hydroxide curve_x: 1.25 shortname: 05.012_water--hydroxide_1.25 geometry: NCIA_IHB100x10:05.012_125 reference_value: -35.203 group: OH-Oa tags: "scaling1.25,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.012 water ... hydroxide 1.50 curve: 05.012 curve_name: water ... hydroxide curve_x: 1.50 shortname: 05.012_water--hydroxide_1.50 geometry: NCIA_IHB100x10:05.012_150 reference_value: -27.146 group: OH-Oa tags: "scaling1.50,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.012 water ... hydroxide 2.00 curve: 05.012 curve_name: water ... hydroxide curve_x: 2.00 shortname: 05.012_water--hydroxide_2.00 geometry: NCIA_IHB100x10:05.012_200 reference_value: -15.603 group: OH-Oa tags: "scaling2.0,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.013 water ... nitrate 0.80 curve: 05.013 curve_name: water ... nitrate curve_x: 0.80 shortname: 05.013_water--nitrate_0.80 geometry: NCIA_IHB100x10:05.013_080 reference_value: -8.607 group: OH-Oa tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 05.013 water ... nitrate 0.85 curve: 05.013 curve_name: water ... nitrate curve_x: 0.85 shortname: 05.013_water--nitrate_0.85 geometry: NCIA_IHB100x10:05.013_085 reference_value: -11.211 group: OH-Oa tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 05.013 water ... nitrate 0.90 curve: 05.013 curve_name: water ... nitrate curve_x: 0.90 shortname: 05.013_water--nitrate_0.90 geometry: NCIA_IHB100x10:05.013_090 reference_value: -12.702 group: OH-Oa tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 05.013 water ... nitrate 0.95 curve: 05.013 curve_name: water ... nitrate curve_x: 0.95 shortname: 05.013_water--nitrate_0.95 geometry: NCIA_IHB100x10:05.013_095 reference_value: -13.429 group: OH-Oa tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 05.013 water ... nitrate 1.00 curve: 05.013 curve_name: water ... nitrate curve_x: 1.00 shortname: 05.013_water--nitrate_1.00 geometry: NCIA_IHB100x10:05.013_100 reference_value: -13.639 group: OH-Oa tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 05.013 water ... nitrate 1.05 curve: 05.013 curve_name: water ... nitrate curve_x: 1.05 shortname: 05.013_water--nitrate_1.05 geometry: NCIA_IHB100x10:05.013_105 reference_value: -13.506 group: OH-Oa tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 05.013 water ... nitrate 1.10 curve: 05.013 curve_name: water ... nitrate curve_x: 1.10 shortname: 05.013_water--nitrate_1.10 geometry: NCIA_IHB100x10:05.013_110 reference_value: -13.155 group: OH-Oa tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 05.013 water ... nitrate 1.25 curve: 05.013 curve_name: water ... nitrate curve_x: 1.25 shortname: 05.013_water--nitrate_1.25 geometry: NCIA_IHB100x10:05.013_125 reference_value: -11.51 group: OH-Oa tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 05.013 water ... nitrate 1.50 curve: 05.013 curve_name: water ... nitrate curve_x: 1.50 shortname: 05.013_water--nitrate_1.50 geometry: NCIA_IHB100x10:05.013_150 reference_value: -8.687 group: OH-Oa tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.013 water ... nitrate 2.00 curve: 05.013 curve_name: water ... nitrate curve_x: 2.00 shortname: 05.013_water--nitrate_2.00 geometry: NCIA_IHB100x10:05.013_200 reference_value: -5.183 group: OH-Oa tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 05.014 water ... nitrite 0.80 curve: 05.014 curve_name: water ... nitrite curve_x: 0.80 shortname: 05.014_water--nitrite_0.80 geometry: NCIA_IHB100x10:05.014_080 reference_value: -11.151 group: OH-Oa tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 05.014 water ... nitrite 0.85 curve: 05.014 curve_name: water ... nitrite curve_x: 0.85 shortname: 05.014_water--nitrite_0.85 geometry: NCIA_IHB100x10:05.014_085 reference_value: -14.37 group: OH-Oa tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 05.014 water ... nitrite 0.90 curve: 05.014 curve_name: water ... nitrite curve_x: 0.90 shortname: 05.014_water--nitrite_0.90 geometry: NCIA_IHB100x10:05.014_090 reference_value: -16.249 group: OH-Oa tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 05.014 water ... nitrite 0.95 curve: 05.014 curve_name: water ... nitrite curve_x: 0.95 shortname: 05.014_water--nitrite_0.95 geometry: NCIA_IHB100x10:05.014_095 reference_value: -17.196 group: OH-Oa tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 05.014 water ... nitrite 1.00 curve: 05.014 curve_name: water ... nitrite curve_x: 1.00 shortname: 05.014_water--nitrite_1.00 geometry: NCIA_IHB100x10:05.014_100 reference_value: -17.5 group: OH-Oa tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 05.014 water ... nitrite 1.05 curve: 05.014 curve_name: water ... nitrite curve_x: 1.05 shortname: 05.014_water--nitrite_1.05 geometry: NCIA_IHB100x10:05.014_105 reference_value: -17.369 group: OH-Oa tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 05.014 water ... nitrite 1.10 curve: 05.014 curve_name: water ... nitrite curve_x: 1.10 shortname: 05.014_water--nitrite_1.10 geometry: NCIA_IHB100x10:05.014_110 reference_value: -16.951 group: OH-Oa tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 05.014 water ... nitrite 1.25 curve: 05.014 curve_name: water ... nitrite curve_x: 1.25 shortname: 05.014_water--nitrite_1.25 geometry: NCIA_IHB100x10:05.014_125 reference_value: -14.888 group: OH-Oa tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 05.014 water ... nitrite 1.50 curve: 05.014 curve_name: water ... nitrite curve_x: 1.50 shortname: 05.014_water--nitrite_1.50 geometry: NCIA_IHB100x10:05.014_150 reference_value: -11.192 group: OH-Oa tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.014 water ... nitrite 2.00 curve: 05.014 curve_name: water ... nitrite curve_x: 2.00 shortname: 05.014_water--nitrite_2.00 geometry: NCIA_IHB100x10:05.014_200 reference_value: -6.481 group: OH-Oa tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 05.015 water ... benzoate 0.80 curve: 05.015 curve_name: water ... benzoate curve_x: 0.80 shortname: 05.015_water--benzoate_0.80 geometry: NCIA_IHB100x10:05.015_080 reference_value: -12.354 group: OH-Oa tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.015 water ... benzoate 0.85 curve: 05.015 curve_name: water ... benzoate curve_x: 0.85 shortname: 05.015_water--benzoate_0.85 geometry: NCIA_IHB100x10:05.015_085 reference_value: -16.031 group: OH-Oa tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.015 water ... benzoate 0.90 curve: 05.015 curve_name: water ... benzoate curve_x: 0.90 shortname: 05.015_water--benzoate_0.90 geometry: NCIA_IHB100x10:05.015_090 reference_value: -18.078 group: OH-Oa tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.015 water ... benzoate 0.95 curve: 05.015 curve_name: water ... benzoate curve_x: 0.95 shortname: 05.015_water--benzoate_0.95 geometry: NCIA_IHB100x10:05.015_095 reference_value: -19.016 group: OH-Oa tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.015 water ... benzoate 1.00 curve: 05.015 curve_name: water ... benzoate curve_x: 1.00 shortname: 05.015_water--benzoate_1.00 geometry: NCIA_IHB100x10:05.015_100 reference_value: -19.213 group: OH-Oa tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.015 water ... benzoate 1.05 curve: 05.015 curve_name: water ... benzoate curve_x: 1.05 shortname: 05.015_water--benzoate_1.05 geometry: NCIA_IHB100x10:05.015_105 reference_value: -18.928 group: OH-Oa tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.015 water ... benzoate 1.10 curve: 05.015 curve_name: water ... benzoate curve_x: 1.10 shortname: 05.015_water--benzoate_1.10 geometry: NCIA_IHB100x10:05.015_110 reference_value: -18.339 group: OH-Oa tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.015 water ... benzoate 1.25 curve: 05.015 curve_name: water ... benzoate curve_x: 1.25 shortname: 05.015_water--benzoate_1.25 geometry: NCIA_IHB100x10:05.015_125 reference_value: -15.812 group: OH-Oa tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.015 water ... benzoate 1.50 curve: 05.015 curve_name: water ... benzoate curve_x: 1.50 shortname: 05.015_water--benzoate_1.50 geometry: NCIA_IHB100x10:05.015_150 reference_value: -11.682 group: OH-Oa tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 05.015 water ... benzoate 2.00 curve: 05.015 curve_name: water ... benzoate curve_x: 2.00 shortname: 05.015_water--benzoate_2.00 geometry: NCIA_IHB100x10:05.015_200 reference_value: -6.722 group: OH-Oa tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 06.001 acetic acid ... cyanide 0.80 curve: 06.001 curve_name: acetic acid ... cyanide curve_x: 0.80 shortname: 06.001_aceticacid--cyanide_0.80 geometry: NCIA_IHB100x10:06.001_080 reference_value: -21.251 group: OH-Na tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 06.001 acetic acid ... cyanide 0.85 curve: 06.001 curve_name: acetic acid ... cyanide curve_x: 0.85 shortname: 06.001_aceticacid--cyanide_0.85 geometry: NCIA_IHB100x10:06.001_085 reference_value: -26.144 group: OH-Na tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 06.001 acetic acid ... cyanide 0.90 curve: 06.001 curve_name: acetic acid ... cyanide curve_x: 0.90 shortname: 06.001_aceticacid--cyanide_0.90 geometry: NCIA_IHB100x10:06.001_090 reference_value: -28.963 group: OH-Na tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 06.001 acetic acid ... cyanide 0.95 curve: 06.001 curve_name: acetic acid ... cyanide curve_x: 0.95 shortname: 06.001_aceticacid--cyanide_0.95 geometry: NCIA_IHB100x10:06.001_095 reference_value: -30.352 group: OH-Na tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 06.001 acetic acid ... cyanide 1.00 curve: 06.001 curve_name: acetic acid ... cyanide curve_x: 1.00 shortname: 06.001_aceticacid--cyanide_1.00 geometry: NCIA_IHB100x10:06.001_100 reference_value: -30.752 group: OH-Na tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 06.001 acetic acid ... cyanide 1.05 curve: 06.001 curve_name: acetic acid ... cyanide curve_x: 1.05 shortname: 06.001_aceticacid--cyanide_1.05 geometry: NCIA_IHB100x10:06.001_105 reference_value: -30.474 group: OH-Na tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 06.001 acetic acid ... cyanide 1.10 curve: 06.001 curve_name: acetic acid ... cyanide curve_x: 1.10 shortname: 06.001_aceticacid--cyanide_1.10 geometry: NCIA_IHB100x10:06.001_110 reference_value: -29.739 group: OH-Na tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 06.001 acetic acid ... cyanide 1.25 curve: 06.001 curve_name: acetic acid ... cyanide curve_x: 1.25 shortname: 06.001_aceticacid--cyanide_1.25 geometry: NCIA_IHB100x10:06.001_125 reference_value: -26.149 group: OH-Na tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 06.001 acetic acid ... cyanide 1.50 curve: 06.001 curve_name: acetic acid ... cyanide curve_x: 1.50 shortname: 06.001_aceticacid--cyanide_1.50 geometry: NCIA_IHB100x10:06.001_150 reference_value: -19.456 group: OH-Na tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 06.001 acetic acid ... cyanide 2.00 curve: 06.001 curve_name: acetic acid ... cyanide curve_x: 2.00 shortname: 06.001_aceticacid--cyanide_2.00 geometry: NCIA_IHB100x10:06.001_200 reference_value: -10.419 group: OH-Na tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 06.002 phenol ... cyanide 0.80 curve: 06.002 curve_name: phenol ... cyanide curve_x: 0.80 shortname: 06.002_phenol--cyanide_0.80 geometry: NCIA_IHB100x10:06.002_080 reference_value: -20.781 group: OH-Na tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 06.002 phenol ... cyanide 0.85 curve: 06.002 curve_name: phenol ... cyanide curve_x: 0.85 shortname: 06.002_phenol--cyanide_0.85 geometry: NCIA_IHB100x10:06.002_085 reference_value: -25.016 group: OH-Na tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 06.002 phenol ... cyanide 0.90 curve: 06.002 curve_name: phenol ... cyanide curve_x: 0.90 shortname: 06.002_phenol--cyanide_0.90 geometry: NCIA_IHB100x10:06.002_090 reference_value: -27.493 group: OH-Na tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 06.002 phenol ... cyanide 0.95 curve: 06.002 curve_name: phenol ... cyanide curve_x: 0.95 shortname: 06.002_phenol--cyanide_0.95 geometry: NCIA_IHB100x10:06.002_095 reference_value: -28.741 group: OH-Na tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 06.002 phenol ... cyanide 1.00 curve: 06.002 curve_name: phenol ... cyanide curve_x: 1.00 shortname: 06.002_phenol--cyanide_1.00 geometry: NCIA_IHB100x10:06.002_100 reference_value: -29.131 group: OH-Na tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 06.002 phenol ... cyanide 1.05 curve: 06.002 curve_name: phenol ... cyanide curve_x: 1.05 shortname: 06.002_phenol--cyanide_1.05 geometry: NCIA_IHB100x10:06.002_105 reference_value: -28.929 group: OH-Na tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 06.002 phenol ... cyanide 1.10 curve: 06.002 curve_name: phenol ... cyanide curve_x: 1.10 shortname: 06.002_phenol--cyanide_1.10 geometry: NCIA_IHB100x10:06.002_110 reference_value: -28.324 group: OH-Na tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 06.002 phenol ... cyanide 1.25 curve: 06.002 curve_name: phenol ... cyanide curve_x: 1.25 shortname: 06.002_phenol--cyanide_1.25 geometry: NCIA_IHB100x10:06.002_125 reference_value: -25.27 group: OH-Na tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 06.002 phenol ... cyanide 1.50 curve: 06.002 curve_name: phenol ... cyanide curve_x: 1.50 shortname: 06.002_phenol--cyanide_1.50 geometry: NCIA_IHB100x10:06.002_150 reference_value: -19.467 group: OH-Na tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 06.002 phenol ... cyanide 2.00 curve: 06.002 curve_name: phenol ... cyanide curve_x: 2.00 shortname: 06.002_phenol--cyanide_2.00 geometry: NCIA_IHB100x10:06.002_200 reference_value: -11.338 group: OH-Na tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 06.003 water ... cyanide 0.80 curve: 06.003 curve_name: water ... cyanide curve_x: 0.80 shortname: 06.003_water--cyanide_0.80 geometry: NCIA_IHB100x10:06.003_080 reference_value: -10.264 group: OH-Na tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 06.003 water ... cyanide 0.85 curve: 06.003 curve_name: water ... cyanide curve_x: 0.85 shortname: 06.003_water--cyanide_0.85 geometry: NCIA_IHB100x10:06.003_085 reference_value: -13.453 group: OH-Na tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 06.003 water ... cyanide 0.90 curve: 06.003 curve_name: water ... cyanide curve_x: 0.90 shortname: 06.003_water--cyanide_0.90 geometry: NCIA_IHB100x10:06.003_090 reference_value: -15.32 group: OH-Na tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 06.003 water ... cyanide 0.95 curve: 06.003 curve_name: water ... cyanide curve_x: 0.95 shortname: 06.003_water--cyanide_0.95 geometry: NCIA_IHB100x10:06.003_095 reference_value: -16.266 group: OH-Na tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 06.003 water ... cyanide 1.00 curve: 06.003 curve_name: water ... cyanide curve_x: 1.00 shortname: 06.003_water--cyanide_1.00 geometry: NCIA_IHB100x10:06.003_100 reference_value: -16.579 group: OH-Na tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 06.003 water ... cyanide 1.05 curve: 06.003 curve_name: water ... cyanide curve_x: 1.05 shortname: 06.003_water--cyanide_1.05 geometry: NCIA_IHB100x10:06.003_105 reference_value: -16.46 group: OH-Na tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 06.003 water ... cyanide 1.10 curve: 06.003 curve_name: water ... cyanide curve_x: 1.10 shortname: 06.003_water--cyanide_1.10 geometry: NCIA_IHB100x10:06.003_110 reference_value: -16.059 group: OH-Na tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 06.003 water ... cyanide 1.25 curve: 06.003 curve_name: water ... cyanide curve_x: 1.25 shortname: 06.003_water--cyanide_1.25 geometry: NCIA_IHB100x10:06.003_125 reference_value: -14.048 group: OH-Na tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 06.003 water ... cyanide 1.50 curve: 06.003 curve_name: water ... cyanide curve_x: 1.50 shortname: 06.003_water--cyanide_1.50 geometry: NCIA_IHB100x10:06.003_150 reference_value: -10.445 group: OH-Na tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 06.003 water ... cyanide 2.00 curve: 06.003 curve_name: water ... cyanide curve_x: 2.00 shortname: 06.003_water--cyanide_2.00 geometry: NCIA_IHB100x10:06.003_200 reference_value: -5.91 group: OH-Na tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 07.001 methanol ... cyanide 0.80 curve: 07.001 curve_name: methanol ... cyanide curve_x: 0.80 shortname: 07.001_methanol--cyanide_0.80 geometry: NCIA_IHB100x10:07.001_080 reference_value: -12.344 group: OH-Ca tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 07.001 methanol ... cyanide 0.85 curve: 07.001 curve_name: methanol ... cyanide curve_x: 0.85 shortname: 07.001_methanol--cyanide_0.85 geometry: NCIA_IHB100x10:07.001_085 reference_value: -15.66 group: OH-Ca tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 07.001 methanol ... cyanide 0.90 curve: 07.001 curve_name: methanol ... cyanide curve_x: 0.90 shortname: 07.001_methanol--cyanide_0.90 geometry: NCIA_IHB100x10:07.001_090 reference_value: -17.605 group: OH-Ca tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 07.001 methanol ... cyanide 0.95 curve: 07.001 curve_name: methanol ... cyanide curve_x: 0.95 shortname: 07.001_methanol--cyanide_0.95 geometry: NCIA_IHB100x10:07.001_095 reference_value: -18.589 group: OH-Ca tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 07.001 methanol ... cyanide 1.00 curve: 07.001 curve_name: methanol ... cyanide curve_x: 1.00 shortname: 07.001_methanol--cyanide_1.00 geometry: NCIA_IHB100x10:07.001_100 reference_value: -18.903 group: OH-Ca tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 07.001 methanol ... cyanide 1.05 curve: 07.001 curve_name: methanol ... cyanide curve_x: 1.05 shortname: 07.001_methanol--cyanide_1.05 geometry: NCIA_IHB100x10:07.001_105 reference_value: -18.756 group: OH-Ca tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 07.001 methanol ... cyanide 1.10 curve: 07.001 curve_name: methanol ... cyanide curve_x: 1.10 shortname: 07.001_methanol--cyanide_1.10 geometry: NCIA_IHB100x10:07.001_110 reference_value: -18.3 group: OH-Ca tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 07.001 methanol ... cyanide 1.25 curve: 07.001 curve_name: methanol ... cyanide curve_x: 1.25 shortname: 07.001_methanol--cyanide_1.25 geometry: NCIA_IHB100x10:07.001_125 reference_value: -16.02 group: OH-Ca tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 07.001 methanol ... cyanide 1.50 curve: 07.001 curve_name: methanol ... cyanide curve_x: 1.50 shortname: 07.001_methanol--cyanide_1.50 geometry: NCIA_IHB100x10:07.001_150 reference_value: -11.839 group: OH-Ca tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 07.001 methanol ... cyanide 2.00 curve: 07.001 curve_name: methanol ... cyanide curve_x: 2.00 shortname: 07.001_methanol--cyanide_2.00 geometry: NCIA_IHB100x10:07.001_200 reference_value: -6.448 group: OH-Ca tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 07.002 water ... cyanide 0.80 curve: 07.002 curve_name: water ... cyanide curve_x: 0.80 shortname: 07.002_water--cyanide_0.80 geometry: NCIA_IHB100x10:07.002_080 reference_value: -10.584 group: OH-Ca tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 07.002 water ... cyanide 0.85 curve: 07.002 curve_name: water ... cyanide curve_x: 0.85 shortname: 07.002_water--cyanide_0.85 geometry: NCIA_IHB100x10:07.002_085 reference_value: -13.651 group: OH-Ca tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 07.002 water ... cyanide 0.90 curve: 07.002 curve_name: water ... cyanide curve_x: 0.90 shortname: 07.002_water--cyanide_0.90 geometry: NCIA_IHB100x10:07.002_090 reference_value: -15.453 group: OH-Ca tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 07.002 water ... cyanide 0.95 curve: 07.002 curve_name: water ... cyanide curve_x: 0.95 shortname: 07.002_water--cyanide_0.95 geometry: NCIA_IHB100x10:07.002_095 reference_value: -16.369 group: OH-Ca tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 07.002 water ... cyanide 1.00 curve: 07.002 curve_name: water ... cyanide curve_x: 1.00 shortname: 07.002_water--cyanide_1.00 geometry: NCIA_IHB100x10:07.002_100 reference_value: -16.672 group: OH-Ca tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 07.002 water ... cyanide 1.05 curve: 07.002 curve_name: water ... cyanide curve_x: 1.05 shortname: 07.002_water--cyanide_1.05 geometry: NCIA_IHB100x10:07.002_105 reference_value: -16.555 group: OH-Ca tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 07.002 water ... cyanide 1.10 curve: 07.002 curve_name: water ... cyanide curve_x: 1.10 shortname: 07.002_water--cyanide_1.10 geometry: NCIA_IHB100x10:07.002_110 reference_value: -16.156 group: OH-Ca tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 07.002 water ... cyanide 1.25 curve: 07.002 curve_name: water ... cyanide curve_x: 1.25 shortname: 07.002_water--cyanide_1.25 geometry: NCIA_IHB100x10:07.002_125 reference_value: -14.147 group: OH-Ca tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 07.002 water ... cyanide 1.50 curve: 07.002 curve_name: water ... cyanide curve_x: 1.50 shortname: 07.002_water--cyanide_1.50 geometry: NCIA_IHB100x10:07.002_150 reference_value: -10.488 group: OH-Ca tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 07.002 water ... cyanide 2.00 curve: 07.002 curve_name: water ... cyanide curve_x: 2.00 shortname: 07.002_water--cyanide_2.00 geometry: NCIA_IHB100x10:07.002_200 reference_value: -5.816 group: OH-Ca tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 08.001 ammonia ... carbonate 0.80 curve: 08.001 curve_name: ammonia ... carbonate curve_x: 0.80 shortname: 08.001_ammonia--carbonate_0.80 geometry: NCIA_IHB100x10:08.001_080 reference_value: -19.718 group: NH-Oa tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.001 ammonia ... carbonate 0.85 curve: 08.001 curve_name: ammonia ... carbonate curve_x: 0.85 shortname: 08.001_ammonia--carbonate_0.85 geometry: NCIA_IHB100x10:08.001_085 reference_value: -23.023 group: NH-Oa tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.001 ammonia ... carbonate 0.90 curve: 08.001 curve_name: ammonia ... carbonate curve_x: 0.90 shortname: 08.001_ammonia--carbonate_0.90 geometry: NCIA_IHB100x10:08.001_090 reference_value: -24.944 group: NH-Oa tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.001 ammonia ... carbonate 0.95 curve: 08.001 curve_name: ammonia ... carbonate curve_x: 0.95 shortname: 08.001_ammonia--carbonate_0.95 geometry: NCIA_IHB100x10:08.001_095 reference_value: -25.874 group: NH-Oa tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.001 ammonia ... carbonate 1.00 curve: 08.001 curve_name: ammonia ... carbonate curve_x: 1.00 shortname: 08.001_ammonia--carbonate_1.00 geometry: NCIA_IHB100x10:08.001_100 reference_value: -26.108 group: NH-Oa tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.001 ammonia ... carbonate 1.05 curve: 08.001 curve_name: ammonia ... carbonate curve_x: 1.05 shortname: 08.001_ammonia--carbonate_1.05 geometry: NCIA_IHB100x10:08.001_105 reference_value: -25.859 group: NH-Oa tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.001 ammonia ... carbonate 1.10 curve: 08.001 curve_name: ammonia ... carbonate curve_x: 1.10 shortname: 08.001_ammonia--carbonate_1.10 geometry: NCIA_IHB100x10:08.001_110 reference_value: -25.283 group: NH-Oa tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.001 ammonia ... carbonate 1.25 curve: 08.001 curve_name: ammonia ... carbonate curve_x: 1.25 shortname: 08.001_ammonia--carbonate_1.25 geometry: NCIA_IHB100x10:08.001_125 reference_value: -22.581 group: NH-Oa tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.001 ammonia ... carbonate 1.50 curve: 08.001 curve_name: ammonia ... carbonate curve_x: 1.50 shortname: 08.001_ammonia--carbonate_1.50 geometry: NCIA_IHB100x10:08.001_150 reference_value: -17.706 group: NH-Oa tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.001 ammonia ... carbonate 2.00 curve: 08.001 curve_name: ammonia ... carbonate curve_x: 2.00 shortname: 08.001_ammonia--carbonate_2.00 geometry: NCIA_IHB100x10:08.001_200 reference_value: -10.695 group: NH-Oa tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.002 ammonia ... oxalate 0.80 curve: 08.002 curve_name: ammonia ... oxalate curve_x: 0.80 shortname: 08.002_ammonia--oxalate_0.80 geometry: NCIA_IHB100x10:08.002_080 reference_value: -12.056 group: NH-Oa tags: "scaling0.80,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 08.002 ammonia ... oxalate 0.85 curve: 08.002 curve_name: ammonia ... oxalate curve_x: 0.85 shortname: 08.002_ammonia--oxalate_0.85 geometry: NCIA_IHB100x10:08.002_085 reference_value: -15.39 group: NH-Oa tags: "scaling0.85,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 08.002 ammonia ... oxalate 0.90 curve: 08.002 curve_name: ammonia ... oxalate curve_x: 0.90 shortname: 08.002_ammonia--oxalate_0.90 geometry: NCIA_IHB100x10:08.002_090 reference_value: -17.249 group: NH-Oa tags: "scaling0.90,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 08.002 ammonia ... oxalate 0.95 curve: 08.002 curve_name: ammonia ... oxalate curve_x: 0.95 shortname: 08.002_ammonia--oxalate_0.95 geometry: NCIA_IHB100x10:08.002_095 reference_value: -18.106 group: NH-Oa tags: "scaling0.95,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 08.002 ammonia ... oxalate 1.00 curve: 08.002 curve_name: ammonia ... oxalate curve_x: 1.00 shortname: 08.002_ammonia--oxalate_1.00 geometry: NCIA_IHB100x10:08.002_100 reference_value: -18.292 group: NH-Oa tags: "scaling1.00,equilibrium,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 08.002 ammonia ... oxalate 1.05 curve: 08.002 curve_name: ammonia ... oxalate curve_x: 1.05 shortname: 08.002_ammonia--oxalate_1.05 geometry: NCIA_IHB100x10:08.002_105 reference_value: -18.042 group: NH-Oa tags: "scaling1.05,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 08.002 ammonia ... oxalate 1.10 curve: 08.002 curve_name: ammonia ... oxalate curve_x: 1.10 shortname: 08.002_ammonia--oxalate_1.10 geometry: NCIA_IHB100x10:08.002_110 reference_value: -17.518 group: NH-Oa tags: "scaling1.10,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 08.002 ammonia ... oxalate 1.25 curve: 08.002 curve_name: ammonia ... oxalate curve_x: 1.25 shortname: 08.002_ammonia--oxalate_1.25 geometry: NCIA_IHB100x10:08.002_125 reference_value: -15.247 group: NH-Oa tags: "scaling1.25,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 08.002 ammonia ... oxalate 1.50 curve: 08.002 curve_name: ammonia ... oxalate curve_x: 1.50 shortname: 08.002_ammonia--oxalate_1.50 geometry: NCIA_IHB100x10:08.002_150 reference_value: -11.478 group: NH-Oa tags: "scaling1.50,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 08.002 ammonia ... oxalate 2.00 curve: 08.002 curve_name: ammonia ... oxalate curve_x: 2.00 shortname: 08.002_ammonia--oxalate_2.00 geometry: NCIA_IHB100x10:08.002_200 reference_value: -6.803 group: NH-Oa tags: "scaling2.0,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 08.003 1H-pyrrole ... acetate 0.80 curve: 08.003 curve_name: 1H-pyrrole ... acetate curve_x: 0.80 shortname: 08.003_1Hpyrrole--acetate_0.80 geometry: NCIA_IHB100x10:08.003_080 reference_value: -19.683 group: NH-Oa tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 08.003 1H-pyrrole ... acetate 0.85 curve: 08.003 curve_name: 1H-pyrrole ... acetate curve_x: 0.85 shortname: 08.003_1Hpyrrole--acetate_0.85 geometry: NCIA_IHB100x10:08.003_085 reference_value: -23.17 group: NH-Oa tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 08.003 1H-pyrrole ... acetate 0.90 curve: 08.003 curve_name: 1H-pyrrole ... acetate curve_x: 0.90 shortname: 08.003_1Hpyrrole--acetate_0.90 geometry: NCIA_IHB100x10:08.003_090 reference_value: -25.176 group: NH-Oa tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 08.003 1H-pyrrole ... acetate 0.95 curve: 08.003 curve_name: 1H-pyrrole ... acetate curve_x: 0.95 shortname: 08.003_1Hpyrrole--acetate_0.95 geometry: NCIA_IHB100x10:08.003_095 reference_value: -26.139 group: NH-Oa tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 08.003 1H-pyrrole ... acetate 1.00 curve: 08.003 curve_name: 1H-pyrrole ... acetate curve_x: 1.00 shortname: 08.003_1Hpyrrole--acetate_1.00 geometry: NCIA_IHB100x10:08.003_100 reference_value: -26.375 group: NH-Oa tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 08.003 1H-pyrrole ... acetate 1.05 curve: 08.003 curve_name: 1H-pyrrole ... acetate curve_x: 1.05 shortname: 08.003_1Hpyrrole--acetate_1.05 geometry: NCIA_IHB100x10:08.003_105 reference_value: -26.11 group: NH-Oa tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 08.003 1H-pyrrole ... acetate 1.10 curve: 08.003 curve_name: 1H-pyrrole ... acetate curve_x: 1.10 shortname: 08.003_1Hpyrrole--acetate_1.10 geometry: NCIA_IHB100x10:08.003_110 reference_value: -25.509 group: NH-Oa tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 08.003 1H-pyrrole ... acetate 1.25 curve: 08.003 curve_name: 1H-pyrrole ... acetate curve_x: 1.25 shortname: 08.003_1Hpyrrole--acetate_1.25 geometry: NCIA_IHB100x10:08.003_125 reference_value: -22.716 group: NH-Oa tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 08.003 1H-pyrrole ... acetate 1.50 curve: 08.003 curve_name: 1H-pyrrole ... acetate curve_x: 1.50 shortname: 08.003_1Hpyrrole--acetate_1.50 geometry: NCIA_IHB100x10:08.003_150 reference_value: -17.635 group: NH-Oa tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.003 1H-pyrrole ... acetate 2.00 curve: 08.003 curve_name: 1H-pyrrole ... acetate curve_x: 2.00 shortname: 08.003_1Hpyrrole--acetate_2.00 geometry: NCIA_IHB100x10:08.003_200 reference_value: -10.665 group: NH-Oa tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 08.004 1H-pyrrole ... benzoate 0.80 curve: 08.004 curve_name: 1H-pyrrole ... benzoate curve_x: 0.80 shortname: 08.004_1Hpyrrole--benzoate_0.80 geometry: NCIA_IHB100x10:08.004_080 reference_value: -17.461 group: NH-Oa tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 08.004 1H-pyrrole ... benzoate 0.85 curve: 08.004 curve_name: 1H-pyrrole ... benzoate curve_x: 0.85 shortname: 08.004_1Hpyrrole--benzoate_0.85 geometry: NCIA_IHB100x10:08.004_085 reference_value: -20.81 group: NH-Oa tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 08.004 1H-pyrrole ... benzoate 0.90 curve: 08.004 curve_name: 1H-pyrrole ... benzoate curve_x: 0.90 shortname: 08.004_1Hpyrrole--benzoate_0.90 geometry: NCIA_IHB100x10:08.004_090 reference_value: -22.734 group: NH-Oa tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 08.004 1H-pyrrole ... benzoate 0.95 curve: 08.004 curve_name: 1H-pyrrole ... benzoate curve_x: 0.95 shortname: 08.004_1Hpyrrole--benzoate_0.95 geometry: NCIA_IHB100x10:08.004_095 reference_value: -23.658 group: NH-Oa tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 08.004 1H-pyrrole ... benzoate 1.00 curve: 08.004 curve_name: 1H-pyrrole ... benzoate curve_x: 1.00 shortname: 08.004_1Hpyrrole--benzoate_1.00 geometry: NCIA_IHB100x10:08.004_100 reference_value: -23.888 group: NH-Oa tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 08.004 1H-pyrrole ... benzoate 1.05 curve: 08.004 curve_name: 1H-pyrrole ... benzoate curve_x: 1.05 shortname: 08.004_1Hpyrrole--benzoate_1.05 geometry: NCIA_IHB100x10:08.004_105 reference_value: -23.642 group: NH-Oa tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 08.004 1H-pyrrole ... benzoate 1.10 curve: 08.004 curve_name: 1H-pyrrole ... benzoate curve_x: 1.10 shortname: 08.004_1Hpyrrole--benzoate_1.10 geometry: NCIA_IHB100x10:08.004_110 reference_value: -23.081 group: NH-Oa tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 08.004 1H-pyrrole ... benzoate 1.25 curve: 08.004 curve_name: 1H-pyrrole ... benzoate curve_x: 1.25 shortname: 08.004_1Hpyrrole--benzoate_1.25 geometry: NCIA_IHB100x10:08.004_125 reference_value: -20.478 group: NH-Oa tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 08.004 1H-pyrrole ... benzoate 1.50 curve: 08.004 curve_name: 1H-pyrrole ... benzoate curve_x: 1.50 shortname: 08.004_1Hpyrrole--benzoate_1.50 geometry: NCIA_IHB100x10:08.004_150 reference_value: -15.797 group: NH-Oa tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.004 1H-pyrrole ... benzoate 2.00 curve: 08.004 curve_name: 1H-pyrrole ... benzoate curve_x: 2.00 shortname: 08.004_1Hpyrrole--benzoate_2.00 geometry: NCIA_IHB100x10:08.004_200 reference_value: -9.495 group: NH-Oa tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 08.005 1H-pyrrole ... nitrite 0.80 curve: 08.005 curve_name: 1H-pyrrole ... nitrite curve_x: 0.80 shortname: 08.005_1Hpyrrole--nitrite_0.80 geometry: NCIA_IHB100x10:08.005_080 reference_value: -17.836 group: NH-Oa tags: "scaling0.80,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 08.005 1H-pyrrole ... nitrite 0.85 curve: 08.005 curve_name: 1H-pyrrole ... nitrite curve_x: 0.85 shortname: 08.005_1Hpyrrole--nitrite_0.85 geometry: NCIA_IHB100x10:08.005_085 reference_value: -20.895 group: NH-Oa tags: "scaling0.85,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 08.005 1H-pyrrole ... nitrite 0.90 curve: 08.005 curve_name: 1H-pyrrole ... nitrite curve_x: 0.90 shortname: 08.005_1Hpyrrole--nitrite_0.90 geometry: NCIA_IHB100x10:08.005_090 reference_value: -22.65 group: NH-Oa tags: "scaling0.90,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 08.005 1H-pyrrole ... nitrite 0.95 curve: 08.005 curve_name: 1H-pyrrole ... nitrite curve_x: 0.95 shortname: 08.005_1Hpyrrole--nitrite_0.95 geometry: NCIA_IHB100x10:08.005_095 reference_value: -23.494 group: NH-Oa tags: "scaling0.95,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 08.005 1H-pyrrole ... nitrite 1.00 curve: 08.005 curve_name: 1H-pyrrole ... nitrite curve_x: 1.00 shortname: 08.005_1Hpyrrole--nitrite_1.00 geometry: NCIA_IHB100x10:08.005_100 reference_value: -23.705 group: NH-Oa tags: "scaling1.00,equilibrium,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 08.005 1H-pyrrole ... nitrite 1.05 curve: 08.005 curve_name: 1H-pyrrole ... nitrite curve_x: 1.05 shortname: 08.005_1Hpyrrole--nitrite_1.05 geometry: NCIA_IHB100x10:08.005_105 reference_value: -23.481 group: NH-Oa tags: "scaling1.05,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 08.005 1H-pyrrole ... nitrite 1.10 curve: 08.005 curve_name: 1H-pyrrole ... nitrite curve_x: 1.10 shortname: 08.005_1Hpyrrole--nitrite_1.10 geometry: NCIA_IHB100x10:08.005_110 reference_value: -22.968 group: NH-Oa tags: "scaling1.10,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 08.005 1H-pyrrole ... nitrite 1.25 curve: 08.005 curve_name: 1H-pyrrole ... nitrite curve_x: 1.25 shortname: 08.005_1Hpyrrole--nitrite_1.25 geometry: NCIA_IHB100x10:08.005_125 reference_value: -20.567 group: NH-Oa tags: "scaling1.25,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 08.005 1H-pyrrole ... nitrite 1.50 curve: 08.005 curve_name: 1H-pyrrole ... nitrite curve_x: 1.50 shortname: 08.005_1Hpyrrole--nitrite_1.50 geometry: NCIA_IHB100x10:08.005_150 reference_value: -16.139 group: NH-Oa tags: "scaling1.50,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 08.005 1H-pyrrole ... nitrite 2.00 curve: 08.005 curve_name: 1H-pyrrole ... nitrite curve_x: 2.00 shortname: 08.005_1Hpyrrole--nitrite_2.00 geometry: NCIA_IHB100x10:08.005_200 reference_value: -9.868 group: NH-Oa tags: "scaling2.0,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 08.006 ammonia ... acetate 0.80 curve: 08.006 curve_name: ammonia ... acetate curve_x: 0.80 shortname: 08.006_ammonia--acetate_0.80 geometry: NCIA_IHB100x10:08.006_080 reference_value: -5.331 group: NH-Oa tags: "scaling0.80,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.006 ammonia ... acetate 0.85 curve: 08.006 curve_name: ammonia ... acetate curve_x: 0.85 shortname: 08.006_ammonia--acetate_0.85 geometry: NCIA_IHB100x10:08.006_085 reference_value: -7.634 group: NH-Oa tags: "scaling0.85,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.006 ammonia ... acetate 0.90 curve: 08.006 curve_name: ammonia ... acetate curve_x: 0.90 shortname: 08.006_ammonia--acetate_0.90 geometry: NCIA_IHB100x10:08.006_090 reference_value: -8.957 group: NH-Oa tags: "scaling0.90,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.006 ammonia ... acetate 0.95 curve: 08.006 curve_name: ammonia ... acetate curve_x: 0.95 shortname: 08.006_ammonia--acetate_0.95 geometry: NCIA_IHB100x10:08.006_095 reference_value: -9.607 group: NH-Oa tags: "scaling0.95,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.006 ammonia ... acetate 1.00 curve: 08.006 curve_name: ammonia ... acetate curve_x: 1.00 shortname: 08.006_ammonia--acetate_1.00 geometry: NCIA_IHB100x10:08.006_100 reference_value: -9.801 group: NH-Oa tags: "scaling1.00,equilibrium,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.006 ammonia ... acetate 1.05 curve: 08.006 curve_name: ammonia ... acetate curve_x: 1.05 shortname: 08.006_ammonia--acetate_1.05 geometry: NCIA_IHB100x10:08.006_105 reference_value: -9.696 group: NH-Oa tags: "scaling1.05,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.006 ammonia ... acetate 1.10 curve: 08.006 curve_name: ammonia ... acetate curve_x: 1.10 shortname: 08.006_ammonia--acetate_1.10 geometry: NCIA_IHB100x10:08.006_110 reference_value: -9.4 group: NH-Oa tags: "scaling1.10,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.006 ammonia ... acetate 1.25 curve: 08.006 curve_name: ammonia ... acetate curve_x: 1.25 shortname: 08.006_ammonia--acetate_1.25 geometry: NCIA_IHB100x10:08.006_125 reference_value: -8.016 group: NH-Oa tags: "scaling1.25,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.006 ammonia ... acetate 1.50 curve: 08.006 curve_name: ammonia ... acetate curve_x: 1.50 shortname: 08.006_ammonia--acetate_1.50 geometry: NCIA_IHB100x10:08.006_150 reference_value: -5.698 group: NH-Oa tags: "scaling1.50,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.006 ammonia ... acetate 2.00 curve: 08.006 curve_name: ammonia ... acetate curve_x: 2.00 shortname: 08.006_ammonia--acetate_2.00 geometry: NCIA_IHB100x10:08.006_200 reference_value: -3.017 group: NH-Oa tags: "scaling2.0,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.007 ammonia ... benzoate 0.80 curve: 08.007 curve_name: ammonia ... benzoate curve_x: 0.80 shortname: 08.007_ammonia--benzoate_0.80 geometry: NCIA_IHB100x10:08.007_080 reference_value: -6.128 group: NH-Oa tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.007 ammonia ... benzoate 0.85 curve: 08.007 curve_name: ammonia ... benzoate curve_x: 0.85 shortname: 08.007_ammonia--benzoate_0.85 geometry: NCIA_IHB100x10:08.007_085 reference_value: -8.311 group: NH-Oa tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.007 ammonia ... benzoate 0.90 curve: 08.007 curve_name: ammonia ... benzoate curve_x: 0.90 shortname: 08.007_ammonia--benzoate_0.90 geometry: NCIA_IHB100x10:08.007_090 reference_value: -9.531 group: NH-Oa tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.007 ammonia ... benzoate 0.95 curve: 08.007 curve_name: ammonia ... benzoate curve_x: 0.95 shortname: 08.007_ammonia--benzoate_0.95 geometry: NCIA_IHB100x10:08.007_095 reference_value: -10.1 group: NH-Oa tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.007 ammonia ... benzoate 1.00 curve: 08.007 curve_name: ammonia ... benzoate curve_x: 1.00 shortname: 08.007_ammonia--benzoate_1.00 geometry: NCIA_IHB100x10:08.007_100 reference_value: -10.237 group: NH-Oa tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.007 ammonia ... benzoate 1.05 curve: 08.007 curve_name: ammonia ... benzoate curve_x: 1.05 shortname: 08.007_ammonia--benzoate_1.05 geometry: NCIA_IHB100x10:08.007_105 reference_value: -10.096 group: NH-Oa tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.007 ammonia ... benzoate 1.10 curve: 08.007 curve_name: ammonia ... benzoate curve_x: 1.10 shortname: 08.007_ammonia--benzoate_1.10 geometry: NCIA_IHB100x10:08.007_110 reference_value: -9.782 group: NH-Oa tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.007 ammonia ... benzoate 1.25 curve: 08.007 curve_name: ammonia ... benzoate curve_x: 1.25 shortname: 08.007_ammonia--benzoate_1.25 geometry: NCIA_IHB100x10:08.007_125 reference_value: -8.405 group: NH-Oa tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.007 ammonia ... benzoate 1.50 curve: 08.007 curve_name: ammonia ... benzoate curve_x: 1.50 shortname: 08.007_ammonia--benzoate_1.50 geometry: NCIA_IHB100x10:08.007_150 reference_value: -6.155 group: NH-Oa tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.007 ammonia ... benzoate 2.00 curve: 08.007 curve_name: ammonia ... benzoate curve_x: 2.00 shortname: 08.007_ammonia--benzoate_2.00 geometry: NCIA_IHB100x10:08.007_200 reference_value: -3.48 group: NH-Oa tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.008 aniline ... benzoate 0.80 curve: 08.008 curve_name: aniline ... benzoate curve_x: 0.80 shortname: 08.008_aniline--benzoate_0.80 geometry: NCIA_IHB100x10:08.008_080 reference_value: -12.988 group: NH-Oa tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.008 aniline ... benzoate 0.85 curve: 08.008 curve_name: aniline ... benzoate curve_x: 0.85 shortname: 08.008_aniline--benzoate_0.85 geometry: NCIA_IHB100x10:08.008_085 reference_value: -16.454 group: NH-Oa tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.008 aniline ... benzoate 0.90 curve: 08.008 curve_name: aniline ... benzoate curve_x: 0.90 shortname: 08.008_aniline--benzoate_0.90 geometry: NCIA_IHB100x10:08.008_090 reference_value: -18.458 group: NH-Oa tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.008 aniline ... benzoate 0.95 curve: 08.008 curve_name: aniline ... benzoate curve_x: 0.95 shortname: 08.008_aniline--benzoate_0.95 geometry: NCIA_IHB100x10:08.008_095 reference_value: -19.442 group: NH-Oa tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.008 aniline ... benzoate 1.00 curve: 08.008 curve_name: aniline ... benzoate curve_x: 1.00 shortname: 08.008_aniline--benzoate_1.00 geometry: NCIA_IHB100x10:08.008_100 reference_value: -19.722 group: NH-Oa tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.008 aniline ... benzoate 1.05 curve: 08.008 curve_name: aniline ... benzoate curve_x: 1.05 shortname: 08.008_aniline--benzoate_1.05 geometry: NCIA_IHB100x10:08.008_105 reference_value: -19.524 group: NH-Oa tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.008 aniline ... benzoate 1.10 curve: 08.008 curve_name: aniline ... benzoate curve_x: 1.10 shortname: 08.008_aniline--benzoate_1.10 geometry: NCIA_IHB100x10:08.008_110 reference_value: -19.013 group: NH-Oa tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.008 aniline ... benzoate 1.25 curve: 08.008 curve_name: aniline ... benzoate curve_x: 1.25 shortname: 08.008_aniline--benzoate_1.25 geometry: NCIA_IHB100x10:08.008_125 reference_value: -16.602 group: NH-Oa tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.008 aniline ... benzoate 1.50 curve: 08.008 curve_name: aniline ... benzoate curve_x: 1.50 shortname: 08.008_aniline--benzoate_1.50 geometry: NCIA_IHB100x10:08.008_150 reference_value: -12.349 group: NH-Oa tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.008 aniline ... benzoate 2.00 curve: 08.008 curve_name: aniline ... benzoate curve_x: 2.00 shortname: 08.008_aniline--benzoate_2.00 geometry: NCIA_IHB100x10:08.008_200 reference_value: -6.929 group: NH-Oa tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.009 aniline ... nitrite 0.80 curve: 08.009 curve_name: aniline ... nitrite curve_x: 0.80 shortname: 08.009_aniline--nitrite_0.80 geometry: NCIA_IHB100x10:08.009_080 reference_value: -14.52 group: NH-Oa tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 08.009 aniline ... nitrite 0.85 curve: 08.009 curve_name: aniline ... nitrite curve_x: 0.85 shortname: 08.009_aniline--nitrite_0.85 geometry: NCIA_IHB100x10:08.009_085 reference_value: -17.29 group: NH-Oa tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 08.009 aniline ... nitrite 0.90 curve: 08.009 curve_name: aniline ... nitrite curve_x: 0.90 shortname: 08.009_aniline--nitrite_0.90 geometry: NCIA_IHB100x10:08.009_090 reference_value: -18.896 group: NH-Oa tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 08.009 aniline ... nitrite 0.95 curve: 08.009 curve_name: aniline ... nitrite curve_x: 0.95 shortname: 08.009_aniline--nitrite_0.95 geometry: NCIA_IHB100x10:08.009_095 reference_value: -19.689 group: NH-Oa tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 08.009 aniline ... nitrite 1.00 curve: 08.009 curve_name: aniline ... nitrite curve_x: 1.00 shortname: 08.009_aniline--nitrite_1.00 geometry: NCIA_IHB100x10:08.009_100 reference_value: -19.918 group: NH-Oa tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 08.009 aniline ... nitrite 1.05 curve: 08.009 curve_name: aniline ... nitrite curve_x: 1.05 shortname: 08.009_aniline--nitrite_1.05 geometry: NCIA_IHB100x10:08.009_105 reference_value: -19.761 group: NH-Oa tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 08.009 aniline ... nitrite 1.10 curve: 08.009 curve_name: aniline ... nitrite curve_x: 1.10 shortname: 08.009_aniline--nitrite_1.10 geometry: NCIA_IHB100x10:08.009_110 reference_value: -19.344 group: NH-Oa tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 08.009 aniline ... nitrite 1.25 curve: 08.009 curve_name: aniline ... nitrite curve_x: 1.25 shortname: 08.009_aniline--nitrite_1.25 geometry: NCIA_IHB100x10:08.009_125 reference_value: -17.316 group: NH-Oa tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 08.009 aniline ... nitrite 1.50 curve: 08.009 curve_name: aniline ... nitrite curve_x: 1.50 shortname: 08.009_aniline--nitrite_1.50 geometry: NCIA_IHB100x10:08.009_150 reference_value: -13.515 group: NH-Oa tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.009 aniline ... nitrite 2.00 curve: 08.009 curve_name: aniline ... nitrite curve_x: 2.00 shortname: 08.009_aniline--nitrite_2.00 geometry: NCIA_IHB100x10:08.009_200 reference_value: -8.08 group: NH-Oa tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 08.010 dimethylamine ... acetate 0.80 curve: 08.010 curve_name: dimethylamine ... acetate curve_x: 0.80 shortname: 08.010_dimethylamine--acetate_0.80 geometry: NCIA_IHB100x10:08.010_080 reference_value: -9.012 group: NH-Oa tags: "scaling0.80,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.010 dimethylamine ... acetate 0.85 curve: 08.010 curve_name: dimethylamine ... acetate curve_x: 0.85 shortname: 08.010_dimethylamine--acetate_0.85 geometry: NCIA_IHB100x10:08.010_085 reference_value: -11.673 group: NH-Oa tags: "scaling0.85,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.010 dimethylamine ... acetate 0.90 curve: 08.010 curve_name: dimethylamine ... acetate curve_x: 0.90 shortname: 08.010_dimethylamine--acetate_0.90 geometry: NCIA_IHB100x10:08.010_090 reference_value: -13.185 group: NH-Oa tags: "scaling0.90,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.010 dimethylamine ... acetate 0.95 curve: 08.010 curve_name: dimethylamine ... acetate curve_x: 0.95 shortname: 08.010_dimethylamine--acetate_0.95 geometry: NCIA_IHB100x10:08.010_095 reference_value: -13.903 group: NH-Oa tags: "scaling0.95,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.010 dimethylamine ... acetate 1.00 curve: 08.010 curve_name: dimethylamine ... acetate curve_x: 1.00 shortname: 08.010_dimethylamine--acetate_1.00 geometry: NCIA_IHB100x10:08.010_100 reference_value: -14.08 group: NH-Oa tags: "scaling1.00,equilibrium,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.010 dimethylamine ... acetate 1.05 curve: 08.010 curve_name: dimethylamine ... acetate curve_x: 1.05 shortname: 08.010_dimethylamine--acetate_1.05 geometry: NCIA_IHB100x10:08.010_105 reference_value: -13.896 group: NH-Oa tags: "scaling1.05,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.010 dimethylamine ... acetate 1.10 curve: 08.010 curve_name: dimethylamine ... acetate curve_x: 1.10 shortname: 08.010_dimethylamine--acetate_1.10 geometry: NCIA_IHB100x10:08.010_110 reference_value: -13.481 group: NH-Oa tags: "scaling1.10,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.010 dimethylamine ... acetate 1.25 curve: 08.010 curve_name: dimethylamine ... acetate curve_x: 1.25 shortname: 08.010_dimethylamine--acetate_1.25 geometry: NCIA_IHB100x10:08.010_125 reference_value: -11.619 group: NH-Oa tags: "scaling1.25,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.010 dimethylamine ... acetate 1.50 curve: 08.010 curve_name: dimethylamine ... acetate curve_x: 1.50 shortname: 08.010_dimethylamine--acetate_1.50 geometry: NCIA_IHB100x10:08.010_150 reference_value: -8.462 group: NH-Oa tags: "scaling1.50,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.010 dimethylamine ... acetate 2.00 curve: 08.010 curve_name: dimethylamine ... acetate curve_x: 2.00 shortname: 08.010_dimethylamine--acetate_2.00 geometry: NCIA_IHB100x10:08.010_200 reference_value: -4.6 group: NH-Oa tags: "scaling2.0,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.011 dimethylamine ... hydroxide 0.80 curve: 08.011 curve_name: dimethylamine ... hydroxide curve_x: 0.80 shortname: 08.011_dimethylamine--hydroxide_0.80 geometry: NCIA_IHB100x10:08.011_080 reference_value: -14.955 group: NH-Oa tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.011 dimethylamine ... hydroxide 0.85 curve: 08.011 curve_name: dimethylamine ... hydroxide curve_x: 0.85 shortname: 08.011_dimethylamine--hydroxide_0.85 geometry: NCIA_IHB100x10:08.011_085 reference_value: -18.686 group: NH-Oa tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.011 dimethylamine ... hydroxide 0.90 curve: 08.011 curve_name: dimethylamine ... hydroxide curve_x: 0.90 shortname: 08.011_dimethylamine--hydroxide_0.90 geometry: NCIA_IHB100x10:08.011_090 reference_value: -20.928 group: NH-Oa tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.011 dimethylamine ... hydroxide 0.95 curve: 08.011 curve_name: dimethylamine ... hydroxide curve_x: 0.95 shortname: 08.011_dimethylamine--hydroxide_0.95 geometry: NCIA_IHB100x10:08.011_095 reference_value: -22.115 group: NH-Oa tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.011 dimethylamine ... hydroxide 1.00 curve: 08.011 curve_name: dimethylamine ... hydroxide curve_x: 1.00 shortname: 08.011_dimethylamine--hydroxide_1.00 geometry: NCIA_IHB100x10:08.011_100 reference_value: -22.556 group: NH-Oa tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.011 dimethylamine ... hydroxide 1.05 curve: 08.011 curve_name: dimethylamine ... hydroxide curve_x: 1.05 shortname: 08.011_dimethylamine--hydroxide_1.05 geometry: NCIA_IHB100x10:08.011_105 reference_value: -22.474 group: NH-Oa tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.011 dimethylamine ... hydroxide 1.10 curve: 08.011 curve_name: dimethylamine ... hydroxide curve_x: 1.10 shortname: 08.011_dimethylamine--hydroxide_1.10 geometry: NCIA_IHB100x10:08.011_110 reference_value: -22.029 group: NH-Oa tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.011 dimethylamine ... hydroxide 1.25 curve: 08.011 curve_name: dimethylamine ... hydroxide curve_x: 1.25 shortname: 08.011_dimethylamine--hydroxide_1.25 geometry: NCIA_IHB100x10:08.011_125 reference_value: -19.561 group: NH-Oa tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.011 dimethylamine ... hydroxide 1.50 curve: 08.011 curve_name: dimethylamine ... hydroxide curve_x: 1.50 shortname: 08.011_dimethylamine--hydroxide_1.50 geometry: NCIA_IHB100x10:08.011_150 reference_value: -14.714 group: NH-Oa tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.011 dimethylamine ... hydroxide 2.00 curve: 08.011 curve_name: dimethylamine ... hydroxide curve_x: 2.00 shortname: 08.011_dimethylamine--hydroxide_2.00 geometry: NCIA_IHB100x10:08.011_200 reference_value: -7.974 group: NH-Oa tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.012 methylamine ... acetate 0.80 curve: 08.012 curve_name: methylamine ... acetate curve_x: 0.80 shortname: 08.012_methylamine--acetate_0.80 geometry: NCIA_IHB100x10:08.012_080 reference_value: -6.922 group: NH-Oa tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 08.012 methylamine ... acetate 0.85 curve: 08.012 curve_name: methylamine ... acetate curve_x: 0.85 shortname: 08.012_methylamine--acetate_0.85 geometry: NCIA_IHB100x10:08.012_085 reference_value: -9.489 group: NH-Oa tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 08.012 methylamine ... acetate 0.90 curve: 08.012 curve_name: methylamine ... acetate curve_x: 0.90 shortname: 08.012_methylamine--acetate_0.90 geometry: NCIA_IHB100x10:08.012_090 reference_value: -10.945 group: NH-Oa tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 08.012 methylamine ... acetate 0.95 curve: 08.012 curve_name: methylamine ... acetate curve_x: 0.95 shortname: 08.012_methylamine--acetate_0.95 geometry: NCIA_IHB100x10:08.012_095 reference_value: -11.644 group: NH-Oa tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 08.012 methylamine ... acetate 1.00 curve: 08.012 curve_name: methylamine ... acetate curve_x: 1.00 shortname: 08.012_methylamine--acetate_1.00 geometry: NCIA_IHB100x10:08.012_100 reference_value: -11.831 group: NH-Oa tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 08.012 methylamine ... acetate 1.05 curve: 08.012 curve_name: methylamine ... acetate curve_x: 1.05 shortname: 08.012_methylamine--acetate_1.05 geometry: NCIA_IHB100x10:08.012_105 reference_value: -11.682 group: NH-Oa tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 08.012 methylamine ... acetate 1.10 curve: 08.012 curve_name: methylamine ... acetate curve_x: 1.10 shortname: 08.012_methylamine--acetate_1.10 geometry: NCIA_IHB100x10:08.012_110 reference_value: -11.322 group: NH-Oa tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 08.012 methylamine ... acetate 1.25 curve: 08.012 curve_name: methylamine ... acetate curve_x: 1.25 shortname: 08.012_methylamine--acetate_1.25 geometry: NCIA_IHB100x10:08.012_125 reference_value: -9.687 group: NH-Oa tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 08.012 methylamine ... acetate 1.50 curve: 08.012 curve_name: methylamine ... acetate curve_x: 1.50 shortname: 08.012_methylamine--acetate_1.50 geometry: NCIA_IHB100x10:08.012_150 reference_value: -6.96 group: NH-Oa tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.012 methylamine ... acetate 2.00 curve: 08.012 curve_name: methylamine ... acetate curve_x: 2.00 shortname: 08.012_methylamine--acetate_2.00 geometry: NCIA_IHB100x10:08.012_200 reference_value: -3.721 group: NH-Oa tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 08.013 methylamine ... benzoate 0.80 curve: 08.013 curve_name: methylamine ... benzoate curve_x: 0.80 shortname: 08.013_methylamine--benzoate_0.80 geometry: NCIA_IHB100x10:08.013_080 reference_value: -7.219 group: NH-Oa tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.013 methylamine ... benzoate 0.85 curve: 08.013 curve_name: methylamine ... benzoate curve_x: 0.85 shortname: 08.013_methylamine--benzoate_0.85 geometry: NCIA_IHB100x10:08.013_085 reference_value: -9.509 group: NH-Oa tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.013 methylamine ... benzoate 0.90 curve: 08.013 curve_name: methylamine ... benzoate curve_x: 0.90 shortname: 08.013_methylamine--benzoate_0.90 geometry: NCIA_IHB100x10:08.013_090 reference_value: -10.806 group: NH-Oa tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.013 methylamine ... benzoate 0.95 curve: 08.013 curve_name: methylamine ... benzoate curve_x: 0.95 shortname: 08.013_methylamine--benzoate_0.95 geometry: NCIA_IHB100x10:08.013_095 reference_value: -11.421 group: NH-Oa tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.013 methylamine ... benzoate 1.00 curve: 08.013 curve_name: methylamine ... benzoate curve_x: 1.00 shortname: 08.013_methylamine--benzoate_1.00 geometry: NCIA_IHB100x10:08.013_100 reference_value: -11.577 group: NH-Oa tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.013 methylamine ... benzoate 1.05 curve: 08.013 curve_name: methylamine ... benzoate curve_x: 1.05 shortname: 08.013_methylamine--benzoate_1.05 geometry: NCIA_IHB100x10:08.013_105 reference_value: -11.431 group: NH-Oa tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.013 methylamine ... benzoate 1.10 curve: 08.013 curve_name: methylamine ... benzoate curve_x: 1.10 shortname: 08.013_methylamine--benzoate_1.10 geometry: NCIA_IHB100x10:08.013_110 reference_value: -11.092 group: NH-Oa tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.013 methylamine ... benzoate 1.25 curve: 08.013 curve_name: methylamine ... benzoate curve_x: 1.25 shortname: 08.013_methylamine--benzoate_1.25 geometry: NCIA_IHB100x10:08.013_125 reference_value: -9.581 group: NH-Oa tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.013 methylamine ... benzoate 1.50 curve: 08.013 curve_name: methylamine ... benzoate curve_x: 1.50 shortname: 08.013_methylamine--benzoate_1.50 geometry: NCIA_IHB100x10:08.013_150 reference_value: -7.042 group: NH-Oa tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.013 methylamine ... benzoate 2.00 curve: 08.013 curve_name: methylamine ... benzoate curve_x: 2.00 shortname: 08.013_methylamine--benzoate_2.00 geometry: NCIA_IHB100x10:08.013_200 reference_value: -3.951 group: NH-Oa tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.014 methylamine ... nitrate 0.80 curve: 08.014 curve_name: methylamine ... nitrate curve_x: 0.80 shortname: 08.014_methylamine--nitrate_0.80 geometry: NCIA_IHB100x10:08.014_080 reference_value: -6.142 group: NH-Oa tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 08.014 methylamine ... nitrate 0.85 curve: 08.014 curve_name: methylamine ... nitrate curve_x: 0.85 shortname: 08.014_methylamine--nitrate_0.85 geometry: NCIA_IHB100x10:08.014_085 reference_value: -8.296 group: NH-Oa tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 08.014 methylamine ... nitrate 0.90 curve: 08.014 curve_name: methylamine ... nitrate curve_x: 0.90 shortname: 08.014_methylamine--nitrate_0.90 geometry: NCIA_IHB100x10:08.014_090 reference_value: -9.509 group: NH-Oa tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 08.014 methylamine ... nitrate 0.95 curve: 08.014 curve_name: methylamine ... nitrate curve_x: 0.95 shortname: 08.014_methylamine--nitrate_0.95 geometry: NCIA_IHB100x10:08.014_095 reference_value: -10.079 group: NH-Oa tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 08.014 methylamine ... nitrate 1.00 curve: 08.014 curve_name: methylamine ... nitrate curve_x: 1.00 shortname: 08.014_methylamine--nitrate_1.00 geometry: NCIA_IHB100x10:08.014_100 reference_value: -10.222 group: NH-Oa tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 08.014 methylamine ... nitrate 1.05 curve: 08.014 curve_name: methylamine ... nitrate curve_x: 1.05 shortname: 08.014_methylamine--nitrate_1.05 geometry: NCIA_IHB100x10:08.014_105 reference_value: -10.084 group: NH-Oa tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 08.014 methylamine ... nitrate 1.10 curve: 08.014 curve_name: methylamine ... nitrate curve_x: 1.10 shortname: 08.014_methylamine--nitrate_1.10 geometry: NCIA_IHB100x10:08.014_110 reference_value: -9.771 group: NH-Oa tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 08.014 methylamine ... nitrate 1.25 curve: 08.014 curve_name: methylamine ... nitrate curve_x: 1.25 shortname: 08.014_methylamine--nitrate_1.25 geometry: NCIA_IHB100x10:08.014_125 reference_value: -8.389 group: NH-Oa tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 08.014 methylamine ... nitrate 1.50 curve: 08.014 curve_name: methylamine ... nitrate curve_x: 1.50 shortname: 08.014_methylamine--nitrate_1.50 geometry: NCIA_IHB100x10:08.014_150 reference_value: -6.114 group: NH-Oa tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.014 methylamine ... nitrate 2.00 curve: 08.014 curve_name: methylamine ... nitrate curve_x: 2.00 shortname: 08.014_methylamine--nitrate_2.00 geometry: NCIA_IHB100x10:08.014_200 reference_value: -3.418 group: NH-Oa tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 08.015 methylamine ... nitrite 0.80 curve: 08.015 curve_name: methylamine ... nitrite curve_x: 0.80 shortname: 08.015_methylamine--nitrite_0.80 geometry: NCIA_IHB100x10:08.015_080 reference_value: -7.106 group: NH-Oa tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.015 methylamine ... nitrite 0.85 curve: 08.015 curve_name: methylamine ... nitrite curve_x: 0.85 shortname: 08.015_methylamine--nitrite_0.85 geometry: NCIA_IHB100x10:08.015_085 reference_value: -9.292 group: NH-Oa tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.015 methylamine ... nitrite 0.90 curve: 08.015 curve_name: methylamine ... nitrite curve_x: 0.90 shortname: 08.015_methylamine--nitrite_0.90 geometry: NCIA_IHB100x10:08.015_090 reference_value: -10.549 group: NH-Oa tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.015 methylamine ... nitrite 0.95 curve: 08.015 curve_name: methylamine ... nitrite curve_x: 0.95 shortname: 08.015_methylamine--nitrite_0.95 geometry: NCIA_IHB100x10:08.015_095 reference_value: -11.168 group: NH-Oa tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.015 methylamine ... nitrite 1.00 curve: 08.015 curve_name: methylamine ... nitrite curve_x: 1.00 shortname: 08.015_methylamine--nitrite_1.00 geometry: NCIA_IHB100x10:08.015_100 reference_value: -11.355 group: NH-Oa tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.015 methylamine ... nitrite 1.05 curve: 08.015 curve_name: methylamine ... nitrite curve_x: 1.05 shortname: 08.015_methylamine--nitrite_1.05 geometry: NCIA_IHB100x10:08.015_105 reference_value: -11.257 group: NH-Oa tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.015 methylamine ... nitrite 1.10 curve: 08.015 curve_name: methylamine ... nitrite curve_x: 1.10 shortname: 08.015_methylamine--nitrite_1.10 geometry: NCIA_IHB100x10:08.015_110 reference_value: -10.974 group: NH-Oa tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.015 methylamine ... nitrite 1.25 curve: 08.015 curve_name: methylamine ... nitrite curve_x: 1.25 shortname: 08.015_methylamine--nitrite_1.25 geometry: NCIA_IHB100x10:08.015_125 reference_value: -9.62 group: NH-Oa tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.015 methylamine ... nitrite 1.50 curve: 08.015 curve_name: methylamine ... nitrite curve_x: 1.50 shortname: 08.015_methylamine--nitrite_1.50 geometry: NCIA_IHB100x10:08.015_150 reference_value: -7.226 group: NH-Oa tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 08.015 methylamine ... nitrite 2.00 curve: 08.015 curve_name: methylamine ... nitrite curve_x: 2.00 shortname: 08.015_methylamine--nitrite_2.00 geometry: NCIA_IHB100x10:08.015_200 reference_value: -4.126 group: NH-Oa tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 09.001 1H-pyrrole ... cyanide 0.80 curve: 09.001 curve_name: 1H-pyrrole ... cyanide curve_x: 0.80 shortname: 09.001_1Hpyrrole--cyanide_0.80 geometry: NCIA_IHB100x10:09.001_080 reference_value: -15.566 group: NH-Na tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 09.001 1H-pyrrole ... cyanide 0.85 curve: 09.001 curve_name: 1H-pyrrole ... cyanide curve_x: 0.85 shortname: 09.001_1Hpyrrole--cyanide_0.85 geometry: NCIA_IHB100x10:09.001_085 reference_value: -19.231 group: NH-Na tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 09.001 1H-pyrrole ... cyanide 0.90 curve: 09.001 curve_name: 1H-pyrrole ... cyanide curve_x: 0.90 shortname: 09.001_1Hpyrrole--cyanide_0.90 geometry: NCIA_IHB100x10:09.001_090 reference_value: -21.392 group: NH-Na tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 09.001 1H-pyrrole ... cyanide 0.95 curve: 09.001 curve_name: 1H-pyrrole ... cyanide curve_x: 0.95 shortname: 09.001_1Hpyrrole--cyanide_0.95 geometry: NCIA_IHB100x10:09.001_095 reference_value: -22.489 group: NH-Na tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 09.001 1H-pyrrole ... cyanide 1.00 curve: 09.001 curve_name: 1H-pyrrole ... cyanide curve_x: 1.00 shortname: 09.001_1Hpyrrole--cyanide_1.00 geometry: NCIA_IHB100x10:09.001_100 reference_value: -22.845 group: NH-Na tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 09.001 1H-pyrrole ... cyanide 1.05 curve: 09.001 curve_name: 1H-pyrrole ... cyanide curve_x: 1.05 shortname: 09.001_1Hpyrrole--cyanide_1.05 geometry: NCIA_IHB100x10:09.001_105 reference_value: -22.687 group: NH-Na tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 09.001 1H-pyrrole ... cyanide 1.10 curve: 09.001 curve_name: 1H-pyrrole ... cyanide curve_x: 1.10 shortname: 09.001_1Hpyrrole--cyanide_1.10 geometry: NCIA_IHB100x10:09.001_110 reference_value: -22.182 group: NH-Na tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 09.001 1H-pyrrole ... cyanide 1.25 curve: 09.001 curve_name: 1H-pyrrole ... cyanide curve_x: 1.25 shortname: 09.001_1Hpyrrole--cyanide_1.25 geometry: NCIA_IHB100x10:09.001_125 reference_value: -19.64 group: NH-Na tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 09.001 1H-pyrrole ... cyanide 1.50 curve: 09.001 curve_name: 1H-pyrrole ... cyanide curve_x: 1.50 shortname: 09.001_1Hpyrrole--cyanide_1.50 geometry: NCIA_IHB100x10:09.001_150 reference_value: -14.939 group: NH-Na tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 09.001 1H-pyrrole ... cyanide 2.00 curve: 09.001 curve_name: 1H-pyrrole ... cyanide curve_x: 2.00 shortname: 09.001_1Hpyrrole--cyanide_2.00 geometry: NCIA_IHB100x10:09.001_200 reference_value: -8.714 group: NH-Na tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 09.002 ammonia ... cyanide 0.80 curve: 09.002 curve_name: ammonia ... cyanide curve_x: 0.80 shortname: 09.002_ammonia--cyanide_0.80 geometry: NCIA_IHB100x10:09.002_080 reference_value: -4.316 group: NH-Na tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 09.002 ammonia ... cyanide 0.85 curve: 09.002 curve_name: ammonia ... cyanide curve_x: 0.85 shortname: 09.002_ammonia--cyanide_0.85 geometry: NCIA_IHB100x10:09.002_085 reference_value: -6.676 group: NH-Na tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 09.002 ammonia ... cyanide 0.90 curve: 09.002 curve_name: ammonia ... cyanide curve_x: 0.90 shortname: 09.002_ammonia--cyanide_0.90 geometry: NCIA_IHB100x10:09.002_090 reference_value: -8.055 group: NH-Na tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 09.002 ammonia ... cyanide 0.95 curve: 09.002 curve_name: ammonia ... cyanide curve_x: 0.95 shortname: 09.002_ammonia--cyanide_0.95 geometry: NCIA_IHB100x10:09.002_095 reference_value: -8.759 group: NH-Na tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 09.002 ammonia ... cyanide 1.00 curve: 09.002 curve_name: ammonia ... cyanide curve_x: 1.00 shortname: 09.002_ammonia--cyanide_1.00 geometry: NCIA_IHB100x10:09.002_100 reference_value: -9.007 group: NH-Na tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 09.002 ammonia ... cyanide 1.05 curve: 09.002 curve_name: ammonia ... cyanide curve_x: 1.05 shortname: 09.002_ammonia--cyanide_1.05 geometry: NCIA_IHB100x10:09.002_105 reference_value: -8.954 group: NH-Na tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 09.002 ammonia ... cyanide 1.10 curve: 09.002 curve_name: ammonia ... cyanide curve_x: 1.10 shortname: 09.002_ammonia--cyanide_1.10 geometry: NCIA_IHB100x10:09.002_110 reference_value: -8.706 group: NH-Na tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 09.002 ammonia ... cyanide 1.25 curve: 09.002 curve_name: ammonia ... cyanide curve_x: 1.25 shortname: 09.002_ammonia--cyanide_1.25 geometry: NCIA_IHB100x10:09.002_125 reference_value: -7.459 group: NH-Na tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 09.002 ammonia ... cyanide 1.50 curve: 09.002 curve_name: ammonia ... cyanide curve_x: 1.50 shortname: 09.002_ammonia--cyanide_1.50 geometry: NCIA_IHB100x10:09.002_150 reference_value: -5.328 group: NH-Na tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 09.002 ammonia ... cyanide 2.00 curve: 09.002 curve_name: ammonia ... cyanide curve_x: 2.00 shortname: 09.002_ammonia--cyanide_2.00 geometry: NCIA_IHB100x10:09.002_200 reference_value: -2.861 group: NH-Na tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 09.003 aniline ... cyanide 0.80 curve: 09.003 curve_name: aniline ... cyanide curve_x: 0.80 shortname: 09.003_aniline--cyanide_0.80 geometry: NCIA_IHB100x10:09.003_080 reference_value: -11.977 group: NH-Na tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 09.003 aniline ... cyanide 0.85 curve: 09.003 curve_name: aniline ... cyanide curve_x: 0.85 shortname: 09.003_aniline--cyanide_0.85 geometry: NCIA_IHB100x10:09.003_085 reference_value: -15.299 group: NH-Na tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 09.003 aniline ... cyanide 0.90 curve: 09.003 curve_name: aniline ... cyanide curve_x: 0.90 shortname: 09.003_aniline--cyanide_0.90 geometry: NCIA_IHB100x10:09.003_090 reference_value: -17.267 group: NH-Na tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 09.003 aniline ... cyanide 0.95 curve: 09.003 curve_name: aniline ... cyanide curve_x: 0.95 shortname: 09.003_aniline--cyanide_0.95 geometry: NCIA_IHB100x10:09.003_095 reference_value: -18.283 group: NH-Na tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 09.003 aniline ... cyanide 1.00 curve: 09.003 curve_name: aniline ... cyanide curve_x: 1.00 shortname: 09.003_aniline--cyanide_1.00 geometry: NCIA_IHB100x10:09.003_100 reference_value: -18.631 group: NH-Na tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 09.003 aniline ... cyanide 1.05 curve: 09.003 curve_name: aniline ... cyanide curve_x: 1.05 shortname: 09.003_aniline--cyanide_1.05 geometry: NCIA_IHB100x10:09.003_105 reference_value: -18.522 group: NH-Na tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 09.003 aniline ... cyanide 1.10 curve: 09.003 curve_name: aniline ... cyanide curve_x: 1.10 shortname: 09.003_aniline--cyanide_1.10 geometry: NCIA_IHB100x10:09.003_110 reference_value: -18.106 group: NH-Na tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 09.003 aniline ... cyanide 1.25 curve: 09.003 curve_name: aniline ... cyanide curve_x: 1.25 shortname: 09.003_aniline--cyanide_1.25 geometry: NCIA_IHB100x10:09.003_125 reference_value: -15.95 group: NH-Na tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 09.003 aniline ... cyanide 1.50 curve: 09.003 curve_name: aniline ... cyanide curve_x: 1.50 shortname: 09.003_aniline--cyanide_1.50 geometry: NCIA_IHB100x10:09.003_150 reference_value: -11.954 group: NH-Na tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 09.003 aniline ... cyanide 2.00 curve: 09.003 curve_name: aniline ... cyanide curve_x: 2.00 shortname: 09.003_aniline--cyanide_2.00 geometry: NCIA_IHB100x10:09.003_200 reference_value: -6.702 group: NH-Na tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 09.004 dimethylamine ... cyanide 0.80 curve: 09.004 curve_name: dimethylamine ... cyanide curve_x: 0.80 shortname: 09.004_dimethylamine--cyanide_0.80 geometry: NCIA_IHB100x10:09.004_080 reference_value: -5.913 group: NH-Na tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 09.004 dimethylamine ... cyanide 0.85 curve: 09.004 curve_name: dimethylamine ... cyanide curve_x: 0.85 shortname: 09.004_dimethylamine--cyanide_0.85 geometry: NCIA_IHB100x10:09.004_085 reference_value: -8.638 group: NH-Na tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 09.004 dimethylamine ... cyanide 0.90 curve: 09.004 curve_name: dimethylamine ... cyanide curve_x: 0.90 shortname: 09.004_dimethylamine--cyanide_0.90 geometry: NCIA_IHB100x10:09.004_090 reference_value: -10.254 group: NH-Na tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 09.004 dimethylamine ... cyanide 0.95 curve: 09.004 curve_name: dimethylamine ... cyanide curve_x: 0.95 shortname: 09.004_dimethylamine--cyanide_0.95 geometry: NCIA_IHB100x10:09.004_095 reference_value: -11.096 group: NH-Na tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 09.004 dimethylamine ... cyanide 1.00 curve: 09.004 curve_name: dimethylamine ... cyanide curve_x: 1.00 shortname: 09.004_dimethylamine--cyanide_1.00 geometry: NCIA_IHB100x10:09.004_100 reference_value: -11.404 group: NH-Na tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 09.004 dimethylamine ... cyanide 1.05 curve: 09.004 curve_name: dimethylamine ... cyanide curve_x: 1.05 shortname: 09.004_dimethylamine--cyanide_1.05 geometry: NCIA_IHB100x10:09.004_105 reference_value: -11.351 group: NH-Na tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 09.004 dimethylamine ... cyanide 1.10 curve: 09.004 curve_name: dimethylamine ... cyanide curve_x: 1.10 shortname: 09.004_dimethylamine--cyanide_1.10 geometry: NCIA_IHB100x10:09.004_110 reference_value: -11.063 group: NH-Na tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 09.004 dimethylamine ... cyanide 1.25 curve: 09.004 curve_name: dimethylamine ... cyanide curve_x: 1.25 shortname: 09.004_dimethylamine--cyanide_1.25 geometry: NCIA_IHB100x10:09.004_125 reference_value: -9.547 group: NH-Na tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 09.004 dimethylamine ... cyanide 1.50 curve: 09.004 curve_name: dimethylamine ... cyanide curve_x: 1.50 shortname: 09.004_dimethylamine--cyanide_1.50 geometry: NCIA_IHB100x10:09.004_150 reference_value: -6.859 group: NH-Na tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 09.004 dimethylamine ... cyanide 2.00 curve: 09.004 curve_name: dimethylamine ... cyanide curve_x: 2.00 shortname: 09.004_dimethylamine--cyanide_2.00 geometry: NCIA_IHB100x10:09.004_200 reference_value: -3.636 group: NH-Na tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 09.005 methylamine ... cyanide 0.80 curve: 09.005 curve_name: methylamine ... cyanide curve_x: 0.80 shortname: 09.005_methylamine--cyanide_0.80 geometry: NCIA_IHB100x10:09.005_080 reference_value: -5.106 group: NH-Na tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 09.005 methylamine ... cyanide 0.85 curve: 09.005 curve_name: methylamine ... cyanide curve_x: 0.85 shortname: 09.005_methylamine--cyanide_0.85 geometry: NCIA_IHB100x10:09.005_085 reference_value: -7.603 group: NH-Na tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 09.005 methylamine ... cyanide 0.90 curve: 09.005 curve_name: methylamine ... cyanide curve_x: 0.90 shortname: 09.005_methylamine--cyanide_0.90 geometry: NCIA_IHB100x10:09.005_090 reference_value: -9.071 group: NH-Na tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 09.005 methylamine ... cyanide 0.95 curve: 09.005 curve_name: methylamine ... cyanide curve_x: 0.95 shortname: 09.005_methylamine--cyanide_0.95 geometry: NCIA_IHB100x10:09.005_095 reference_value: -9.827 group: NH-Na tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 09.005 methylamine ... cyanide 1.00 curve: 09.005 curve_name: methylamine ... cyanide curve_x: 1.00 shortname: 09.005_methylamine--cyanide_1.00 geometry: NCIA_IHB100x10:09.005_100 reference_value: -10.094 group: NH-Na tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 09.005 methylamine ... cyanide 1.05 curve: 09.005 curve_name: methylamine ... cyanide curve_x: 1.05 shortname: 09.005_methylamine--cyanide_1.05 geometry: NCIA_IHB100x10:09.005_105 reference_value: -10.038 group: NH-Na tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 09.005 methylamine ... cyanide 1.10 curve: 09.005 curve_name: methylamine ... cyanide curve_x: 1.10 shortname: 09.005_methylamine--cyanide_1.10 geometry: NCIA_IHB100x10:09.005_110 reference_value: -9.771 group: NH-Na tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 09.005 methylamine ... cyanide 1.25 curve: 09.005 curve_name: methylamine ... cyanide curve_x: 1.25 shortname: 09.005_methylamine--cyanide_1.25 geometry: NCIA_IHB100x10:09.005_125 reference_value: -8.408 group: NH-Na tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 09.005 methylamine ... cyanide 1.50 curve: 09.005 curve_name: methylamine ... cyanide curve_x: 1.50 shortname: 09.005_methylamine--cyanide_1.50 geometry: NCIA_IHB100x10:09.005_150 reference_value: -6.04 group: NH-Na tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 09.005 methylamine ... cyanide 2.00 curve: 09.005 curve_name: methylamine ... cyanide curve_x: 2.00 shortname: 09.005_methylamine--cyanide_2.00 geometry: NCIA_IHB100x10:09.005_200 reference_value: -3.252 group: NH-Na tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 09.006 N-methylacetamide ... cyanide 0.80 curve: 09.006 curve_name: N-methylacetamide ... cyanide curve_x: 0.80 shortname: 09.006_Nmethylacetamide--cyanide_0.80 geometry: NCIA_IHB100x10:09.006_080 reference_value: -17.476 group: NH-Na tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 09.006 N-methylacetamide ... cyanide 0.85 curve: 09.006 curve_name: N-methylacetamide ... cyanide curve_x: 0.85 shortname: 09.006_Nmethylacetamide--cyanide_0.85 geometry: NCIA_IHB100x10:09.006_085 reference_value: -21.058 group: NH-Na tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 09.006 N-methylacetamide ... cyanide 0.90 curve: 09.006 curve_name: N-methylacetamide ... cyanide curve_x: 0.90 shortname: 09.006_Nmethylacetamide--cyanide_0.90 geometry: NCIA_IHB100x10:09.006_090 reference_value: -23.18 group: NH-Na tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 09.006 N-methylacetamide ... cyanide 0.95 curve: 09.006 curve_name: N-methylacetamide ... cyanide curve_x: 0.95 shortname: 09.006_Nmethylacetamide--cyanide_0.95 geometry: NCIA_IHB100x10:09.006_095 reference_value: -24.268 group: NH-Na tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 09.006 N-methylacetamide ... cyanide 1.00 curve: 09.006 curve_name: N-methylacetamide ... cyanide curve_x: 1.00 shortname: 09.006_Nmethylacetamide--cyanide_1.00 geometry: NCIA_IHB100x10:09.006_100 reference_value: -24.628 group: NH-Na tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 09.006 N-methylacetamide ... cyanide 1.05 curve: 09.006 curve_name: N-methylacetamide ... cyanide curve_x: 1.05 shortname: 09.006_Nmethylacetamide--cyanide_1.05 geometry: NCIA_IHB100x10:09.006_105 reference_value: -24.482 group: NH-Na tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 09.006 N-methylacetamide ... cyanide 1.10 curve: 09.006 curve_name: N-methylacetamide ... cyanide curve_x: 1.10 shortname: 09.006_Nmethylacetamide--cyanide_1.10 geometry: NCIA_IHB100x10:09.006_110 reference_value: -23.994 group: NH-Na tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 09.006 N-methylacetamide ... cyanide 1.25 curve: 09.006 curve_name: N-methylacetamide ... cyanide curve_x: 1.25 shortname: 09.006_Nmethylacetamide--cyanide_1.25 geometry: NCIA_IHB100x10:09.006_125 reference_value: -21.494 group: NH-Na tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 09.006 N-methylacetamide ... cyanide 1.50 curve: 09.006 curve_name: N-methylacetamide ... cyanide curve_x: 1.50 shortname: 09.006_Nmethylacetamide--cyanide_1.50 geometry: NCIA_IHB100x10:09.006_150 reference_value: -16.794 group: NH-Na tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 09.006 N-methylacetamide ... cyanide 2.00 curve: 09.006 curve_name: N-methylacetamide ... cyanide curve_x: 2.00 shortname: 09.006_Nmethylacetamide--cyanide_2.00 geometry: NCIA_IHB100x10:09.006_200 reference_value: -10.363 group: NH-Na tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 10.001 ammonia ... cyanide 0.80 curve: 10.001 curve_name: ammonia ... cyanide curve_x: 0.80 shortname: 10.001_ammonia--cyanide_0.80 geometry: NCIA_IHB100x10:10.001_080 reference_value: -4.201 group: NH-Ca tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 10.001 ammonia ... cyanide 0.85 curve: 10.001 curve_name: ammonia ... cyanide curve_x: 0.85 shortname: 10.001_ammonia--cyanide_0.85 geometry: NCIA_IHB100x10:10.001_085 reference_value: -6.443 group: NH-Ca tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 10.001 ammonia ... cyanide 0.90 curve: 10.001 curve_name: ammonia ... cyanide curve_x: 0.90 shortname: 10.001_ammonia--cyanide_0.90 geometry: NCIA_IHB100x10:10.001_090 reference_value: -7.764 group: NH-Ca tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 10.001 ammonia ... cyanide 0.95 curve: 10.001 curve_name: ammonia ... cyanide curve_x: 0.95 shortname: 10.001_ammonia--cyanide_0.95 geometry: NCIA_IHB100x10:10.001_095 reference_value: -8.448 group: NH-Ca tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 10.001 ammonia ... cyanide 1.00 curve: 10.001 curve_name: ammonia ... cyanide curve_x: 1.00 shortname: 10.001_ammonia--cyanide_1.00 geometry: NCIA_IHB100x10:10.001_100 reference_value: -8.697 group: NH-Ca tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 10.001 ammonia ... cyanide 1.05 curve: 10.001 curve_name: ammonia ... cyanide curve_x: 1.05 shortname: 10.001_ammonia--cyanide_1.05 geometry: NCIA_IHB100x10:10.001_105 reference_value: -8.656 group: NH-Ca tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 10.001 ammonia ... cyanide 1.10 curve: 10.001 curve_name: ammonia ... cyanide curve_x: 1.10 shortname: 10.001_ammonia--cyanide_1.10 geometry: NCIA_IHB100x10:10.001_110 reference_value: -8.428 group: NH-Ca tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 10.001 ammonia ... cyanide 1.25 curve: 10.001 curve_name: ammonia ... cyanide curve_x: 1.25 shortname: 10.001_ammonia--cyanide_1.25 geometry: NCIA_IHB100x10:10.001_125 reference_value: -7.232 group: NH-Ca tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 10.001 ammonia ... cyanide 1.50 curve: 10.001 curve_name: ammonia ... cyanide curve_x: 1.50 shortname: 10.001_ammonia--cyanide_1.50 geometry: NCIA_IHB100x10:10.001_150 reference_value: -5.148 group: NH-Ca tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 10.001 ammonia ... cyanide 2.00 curve: 10.001 curve_name: ammonia ... cyanide curve_x: 2.00 shortname: 10.001_ammonia--cyanide_2.00 geometry: NCIA_IHB100x10:10.001_200 reference_value: -2.712 group: NH-Ca tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 10.002 aniline ... cyanide 0.80 curve: 10.002 curve_name: aniline ... cyanide curve_x: 0.80 shortname: 10.002_aniline--cyanide_0.80 geometry: NCIA_IHB100x10:10.002_080 reference_value: -11.979 group: NH-Ca tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 10.002 aniline ... cyanide 0.85 curve: 10.002 curve_name: aniline ... cyanide curve_x: 0.85 shortname: 10.002_aniline--cyanide_0.85 geometry: NCIA_IHB100x10:10.002_085 reference_value: -15.081 group: NH-Ca tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 10.002 aniline ... cyanide 0.90 curve: 10.002 curve_name: aniline ... cyanide curve_x: 0.90 shortname: 10.002_aniline--cyanide_0.90 geometry: NCIA_IHB100x10:10.002_090 reference_value: -16.912 group: NH-Ca tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 10.002 aniline ... cyanide 0.95 curve: 10.002 curve_name: aniline ... cyanide curve_x: 0.95 shortname: 10.002_aniline--cyanide_0.95 geometry: NCIA_IHB100x10:10.002_095 reference_value: -17.848 group: NH-Ca tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 10.002 aniline ... cyanide 1.00 curve: 10.002 curve_name: aniline ... cyanide curve_x: 1.00 shortname: 10.002_aniline--cyanide_1.00 geometry: NCIA_IHB100x10:10.002_100 reference_value: -18.156 group: NH-Ca tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 10.002 aniline ... cyanide 1.05 curve: 10.002 curve_name: aniline ... cyanide curve_x: 1.05 shortname: 10.002_aniline--cyanide_1.05 geometry: NCIA_IHB100x10:10.002_105 reference_value: -18.03 group: NH-Ca tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 10.002 aniline ... cyanide 1.10 curve: 10.002 curve_name: aniline ... cyanide curve_x: 1.10 shortname: 10.002_aniline--cyanide_1.10 geometry: NCIA_IHB100x10:10.002_110 reference_value: -17.611 group: NH-Ca tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 10.002 aniline ... cyanide 1.25 curve: 10.002 curve_name: aniline ... cyanide curve_x: 1.25 shortname: 10.002_aniline--cyanide_1.25 geometry: NCIA_IHB100x10:10.002_125 reference_value: -15.485 group: NH-Ca tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 10.002 aniline ... cyanide 1.50 curve: 10.002 curve_name: aniline ... cyanide curve_x: 1.50 shortname: 10.002_aniline--cyanide_1.50 geometry: NCIA_IHB100x10:10.002_150 reference_value: -11.542 group: NH-Ca tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 10.002 aniline ... cyanide 2.00 curve: 10.002 curve_name: aniline ... cyanide curve_x: 2.00 shortname: 10.002_aniline--cyanide_2.00 geometry: NCIA_IHB100x10:10.002_200 reference_value: -6.35 group: NH-Ca tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 10.003 dimethylamine ... cyanide 0.80 curve: 10.003 curve_name: dimethylamine ... cyanide curve_x: 0.80 shortname: 10.003_dimethylamine--cyanide_0.80 geometry: NCIA_IHB100x10:10.003_080 reference_value: -6.04 group: NH-Ca tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 10.003 dimethylamine ... cyanide 0.85 curve: 10.003 curve_name: dimethylamine ... cyanide curve_x: 0.85 shortname: 10.003_dimethylamine--cyanide_0.85 geometry: NCIA_IHB100x10:10.003_085 reference_value: -8.62 group: NH-Ca tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 10.003 dimethylamine ... cyanide 0.90 curve: 10.003 curve_name: dimethylamine ... cyanide curve_x: 0.90 shortname: 10.003_dimethylamine--cyanide_0.90 geometry: NCIA_IHB100x10:10.003_090 reference_value: -10.15 group: NH-Ca tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 10.003 dimethylamine ... cyanide 0.95 curve: 10.003 curve_name: dimethylamine ... cyanide curve_x: 0.95 shortname: 10.003_dimethylamine--cyanide_0.95 geometry: NCIA_IHB100x10:10.003_095 reference_value: -10.941 group: NH-Ca tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 10.003 dimethylamine ... cyanide 1.00 curve: 10.003 curve_name: dimethylamine ... cyanide curve_x: 1.00 shortname: 10.003_dimethylamine--cyanide_1.00 geometry: NCIA_IHB100x10:10.003_100 reference_value: -11.221 group: NH-Ca tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 10.003 dimethylamine ... cyanide 1.05 curve: 10.003 curve_name: dimethylamine ... cyanide curve_x: 1.05 shortname: 10.003_dimethylamine--cyanide_1.05 geometry: NCIA_IHB100x10:10.003_105 reference_value: -11.155 group: NH-Ca tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 10.003 dimethylamine ... cyanide 1.10 curve: 10.003 curve_name: dimethylamine ... cyanide curve_x: 1.10 shortname: 10.003_dimethylamine--cyanide_1.10 geometry: NCIA_IHB100x10:10.003_110 reference_value: -10.862 group: NH-Ca tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 10.003 dimethylamine ... cyanide 1.25 curve: 10.003 curve_name: dimethylamine ... cyanide curve_x: 1.25 shortname: 10.003_dimethylamine--cyanide_1.25 geometry: NCIA_IHB100x10:10.003_125 reference_value: -9.343 group: NH-Ca tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 10.003 dimethylamine ... cyanide 1.50 curve: 10.003 curve_name: dimethylamine ... cyanide curve_x: 1.50 shortname: 10.003_dimethylamine--cyanide_1.50 geometry: NCIA_IHB100x10:10.003_150 reference_value: -6.648 group: NH-Ca tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 10.003 dimethylamine ... cyanide 2.00 curve: 10.003 curve_name: dimethylamine ... cyanide curve_x: 2.00 shortname: 10.003_dimethylamine--cyanide_2.00 geometry: NCIA_IHB100x10:10.003_200 reference_value: -3.418 group: NH-Ca tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 10.004 methylamine ... cyanide 0.80 curve: 10.004 curve_name: methylamine ... cyanide curve_x: 0.80 shortname: 10.004_methylamine--cyanide_0.80 geometry: NCIA_IHB100x10:10.004_080 reference_value: -5.04 group: NH-Ca tags: "scaling0.80,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 10.004 methylamine ... cyanide 0.85 curve: 10.004 curve_name: methylamine ... cyanide curve_x: 0.85 shortname: 10.004_methylamine--cyanide_0.85 geometry: NCIA_IHB100x10:10.004_085 reference_value: -7.415 group: NH-Ca tags: "scaling0.85,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 10.004 methylamine ... cyanide 0.90 curve: 10.004 curve_name: methylamine ... cyanide curve_x: 0.90 shortname: 10.004_methylamine--cyanide_0.90 geometry: NCIA_IHB100x10:10.004_090 reference_value: -8.815 group: NH-Ca tags: "scaling0.90,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 10.004 methylamine ... cyanide 0.95 curve: 10.004 curve_name: methylamine ... cyanide curve_x: 0.95 shortname: 10.004_methylamine--cyanide_0.95 geometry: NCIA_IHB100x10:10.004_095 reference_value: -9.537 group: NH-Ca tags: "scaling0.95,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 10.004 methylamine ... cyanide 1.00 curve: 10.004 curve_name: methylamine ... cyanide curve_x: 1.00 shortname: 10.004_methylamine--cyanide_1.00 geometry: NCIA_IHB100x10:10.004_100 reference_value: -9.792 group: NH-Ca tags: "scaling1.00,equilibrium,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 10.004 methylamine ... cyanide 1.05 curve: 10.004 curve_name: methylamine ... cyanide curve_x: 1.05 shortname: 10.004_methylamine--cyanide_1.05 geometry: NCIA_IHB100x10:10.004_105 reference_value: -9.734 group: NH-Ca tags: "scaling1.05,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 10.004 methylamine ... cyanide 1.10 curve: 10.004 curve_name: methylamine ... cyanide curve_x: 1.10 shortname: 10.004_methylamine--cyanide_1.10 geometry: NCIA_IHB100x10:10.004_110 reference_value: -9.474 group: NH-Ca tags: "scaling1.10,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 10.004 methylamine ... cyanide 1.25 curve: 10.004 curve_name: methylamine ... cyanide curve_x: 1.25 shortname: 10.004_methylamine--cyanide_1.25 geometry: NCIA_IHB100x10:10.004_125 reference_value: -8.133 group: NH-Ca tags: "scaling1.25,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 10.004 methylamine ... cyanide 1.50 curve: 10.004 curve_name: methylamine ... cyanide curve_x: 1.50 shortname: 10.004_methylamine--cyanide_1.50 geometry: NCIA_IHB100x10:10.004_150 reference_value: -5.788 group: NH-Ca tags: "scaling1.50,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 10.004 methylamine ... cyanide 2.00 curve: 10.004 curve_name: methylamine ... cyanide curve_x: 2.00 shortname: 10.004_methylamine--cyanide_2.00 geometry: NCIA_IHB100x10:10.004_200 reference_value: -3.025 group: NH-Ca tags: "scaling2.0,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 10.005 N-methylacetamide ... cyanide 0.80 curve: 10.005 curve_name: N-methylacetamide ... cyanide curve_x: 0.80 shortname: 10.005_Nmethylacetamide--cyanide_0.80 geometry: NCIA_IHB100x10:10.005_080 reference_value: -17.773 group: NH-Ca tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 10.005 N-methylacetamide ... cyanide 0.85 curve: 10.005 curve_name: N-methylacetamide ... cyanide curve_x: 0.85 shortname: 10.005_Nmethylacetamide--cyanide_0.85 geometry: NCIA_IHB100x10:10.005_085 reference_value: -21.161 group: NH-Ca tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 10.005 N-methylacetamide ... cyanide 0.90 curve: 10.005 curve_name: N-methylacetamide ... cyanide curve_x: 0.90 shortname: 10.005_Nmethylacetamide--cyanide_0.90 geometry: NCIA_IHB100x10:10.005_090 reference_value: -23.163 group: NH-Ca tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 10.005 N-methylacetamide ... cyanide 0.95 curve: 10.005 curve_name: N-methylacetamide ... cyanide curve_x: 0.95 shortname: 10.005_Nmethylacetamide--cyanide_0.95 geometry: NCIA_IHB100x10:10.005_095 reference_value: -24.18 group: NH-Ca tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 10.005 N-methylacetamide ... cyanide 1.00 curve: 10.005 curve_name: N-methylacetamide ... cyanide curve_x: 1.00 shortname: 10.005_Nmethylacetamide--cyanide_1.00 geometry: NCIA_IHB100x10:10.005_100 reference_value: -24.502 group: NH-Ca tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 10.005 N-methylacetamide ... cyanide 1.05 curve: 10.005 curve_name: N-methylacetamide ... cyanide curve_x: 1.05 shortname: 10.005_Nmethylacetamide--cyanide_1.05 geometry: NCIA_IHB100x10:10.005_105 reference_value: -24.338 group: NH-Ca tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 10.005 N-methylacetamide ... cyanide 1.10 curve: 10.005 curve_name: N-methylacetamide ... cyanide curve_x: 1.10 shortname: 10.005_Nmethylacetamide--cyanide_1.10 geometry: NCIA_IHB100x10:10.005_110 reference_value: -23.842 group: NH-Ca tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 10.005 N-methylacetamide ... cyanide 1.25 curve: 10.005 curve_name: N-methylacetamide ... cyanide curve_x: 1.25 shortname: 10.005_Nmethylacetamide--cyanide_1.25 geometry: NCIA_IHB100x10:10.005_125 reference_value: -21.34 group: NH-Ca tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 10.005 N-methylacetamide ... cyanide 1.50 curve: 10.005 curve_name: N-methylacetamide ... cyanide curve_x: 1.50 shortname: 10.005_Nmethylacetamide--cyanide_1.50 geometry: NCIA_IHB100x10:10.005_150 reference_value: -16.609 group: NH-Ca tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 10.005 N-methylacetamide ... cyanide 2.00 curve: 10.005 curve_name: N-methylacetamide ... cyanide curve_x: 2.00 shortname: 10.005_Nmethylacetamide--cyanide_2.00 geometry: NCIA_IHB100x10:10.005_200 reference_value: -10.083 group: NH-Ca tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 11.001 ethyne ... oxalate 0.80 curve: 11.001 curve_name: ethyne ... oxalate curve_x: 0.80 shortname: 11.001_ethyne--oxalate_0.80 geometry: NCIA_IHB100x10:11.001_080 reference_value: -15.398 group: CH-Oa tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.001 ethyne ... oxalate 0.85 curve: 11.001 curve_name: ethyne ... oxalate curve_x: 0.85 shortname: 11.001_ethyne--oxalate_0.85 geometry: NCIA_IHB100x10:11.001_085 reference_value: -18.785 group: CH-Oa tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.001 ethyne ... oxalate 0.90 curve: 11.001 curve_name: ethyne ... oxalate curve_x: 0.90 shortname: 11.001_ethyne--oxalate_0.90 geometry: NCIA_IHB100x10:11.001_090 reference_value: -20.818 group: CH-Oa tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.001 ethyne ... oxalate 0.95 curve: 11.001 curve_name: ethyne ... oxalate curve_x: 0.95 shortname: 11.001_ethyne--oxalate_0.95 geometry: NCIA_IHB100x10:11.001_095 reference_value: -21.895 group: CH-Oa tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.001 ethyne ... oxalate 1.00 curve: 11.001 curve_name: ethyne ... oxalate curve_x: 1.00 shortname: 11.001_ethyne--oxalate_1.00 geometry: NCIA_IHB100x10:11.001_100 reference_value: -22.296 group: CH-Oa tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.001 ethyne ... oxalate 1.05 curve: 11.001 curve_name: ethyne ... oxalate curve_x: 1.05 shortname: 11.001_ethyne--oxalate_1.05 geometry: NCIA_IHB100x10:11.001_105 reference_value: -22.222 group: CH-Oa tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.001 ethyne ... oxalate 1.10 curve: 11.001 curve_name: ethyne ... oxalate curve_x: 1.10 shortname: 11.001_ethyne--oxalate_1.10 geometry: NCIA_IHB100x10:11.001_110 reference_value: -21.821 group: CH-Oa tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.001 ethyne ... oxalate 1.25 curve: 11.001 curve_name: ethyne ... oxalate curve_x: 1.25 shortname: 11.001_ethyne--oxalate_1.25 geometry: NCIA_IHB100x10:11.001_125 reference_value: -19.588 group: CH-Oa tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.001 ethyne ... oxalate 1.50 curve: 11.001 curve_name: ethyne ... oxalate curve_x: 1.50 shortname: 11.001_ethyne--oxalate_1.50 geometry: NCIA_IHB100x10:11.001_150 reference_value: -15.173 group: CH-Oa tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.001 ethyne ... oxalate 2.00 curve: 11.001 curve_name: ethyne ... oxalate curve_x: 2.00 shortname: 11.001_ethyne--oxalate_2.00 geometry: NCIA_IHB100x10:11.001_200 reference_value: -8.874 group: CH-Oa tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.002 ethene ... oxalate 0.80 curve: 11.002 curve_name: ethene ... oxalate curve_x: 0.80 shortname: 11.002_ethene--oxalate_0.80 geometry: NCIA_IHB100x10:11.002_080 reference_value: -4.893 group: CH-Oa tags: "scaling0.80,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.002 ethene ... oxalate 0.85 curve: 11.002 curve_name: ethene ... oxalate curve_x: 0.85 shortname: 11.002_ethene--oxalate_0.85 geometry: NCIA_IHB100x10:11.002_085 reference_value: -8.517 group: CH-Oa tags: "scaling0.85,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.002 ethene ... oxalate 0.90 curve: 11.002 curve_name: ethene ... oxalate curve_x: 0.90 shortname: 11.002_ethene--oxalate_0.90 geometry: NCIA_IHB100x10:11.002_090 reference_value: -10.553 group: CH-Oa tags: "scaling0.90,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.002 ethene ... oxalate 0.95 curve: 11.002 curve_name: ethene ... oxalate curve_x: 0.95 shortname: 11.002_ethene--oxalate_0.95 geometry: NCIA_IHB100x10:11.002_095 reference_value: -11.532 group: CH-Oa tags: "scaling0.95,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.002 ethene ... oxalate 1.00 curve: 11.002 curve_name: ethene ... oxalate curve_x: 1.00 shortname: 11.002_ethene--oxalate_1.00 geometry: NCIA_IHB100x10:11.002_100 reference_value: -11.823 group: CH-Oa tags: "scaling1.00,equilibrium,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.002 ethene ... oxalate 1.05 curve: 11.002 curve_name: ethene ... oxalate curve_x: 1.05 shortname: 11.002_ethene--oxalate_1.05 geometry: NCIA_IHB100x10:11.002_105 reference_value: -11.677 group: CH-Oa tags: "scaling1.05,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.002 ethene ... oxalate 1.10 curve: 11.002 curve_name: ethene ... oxalate curve_x: 1.10 shortname: 11.002_ethene--oxalate_1.10 geometry: NCIA_IHB100x10:11.002_110 reference_value: -11.263 group: CH-Oa tags: "scaling1.10,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.002 ethene ... oxalate 1.25 curve: 11.002 curve_name: ethene ... oxalate curve_x: 1.25 shortname: 11.002_ethene--oxalate_1.25 geometry: NCIA_IHB100x10:11.002_125 reference_value: -9.384 group: CH-Oa tags: "scaling1.25,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.002 ethene ... oxalate 1.50 curve: 11.002 curve_name: ethene ... oxalate curve_x: 1.50 shortname: 11.002_ethene--oxalate_1.50 geometry: NCIA_IHB100x10:11.002_150 reference_value: -6.374 group: CH-Oa tags: "scaling1.50,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.002 ethene ... oxalate 2.00 curve: 11.002 curve_name: ethene ... oxalate curve_x: 2.00 shortname: 11.002_ethene--oxalate_2.00 geometry: NCIA_IHB100x10:11.002_200 reference_value: -3.021 group: CH-Oa tags: "scaling2.0,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.003 benzene ... hydroxide 0.80 curve: 11.003 curve_name: benzene ... hydroxide curve_x: 0.80 shortname: 11.003_benzene--hydroxide_0.80 geometry: NCIA_IHB100x10:11.003_080 reference_value: -8.551 group: CH-Oa tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 11.003 benzene ... hydroxide 0.85 curve: 11.003 curve_name: benzene ... hydroxide curve_x: 0.85 shortname: 11.003_benzene--hydroxide_0.85 geometry: NCIA_IHB100x10:11.003_085 reference_value: -11.493 group: CH-Oa tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 11.003 benzene ... hydroxide 0.90 curve: 11.003 curve_name: benzene ... hydroxide curve_x: 0.90 shortname: 11.003_benzene--hydroxide_0.90 geometry: NCIA_IHB100x10:11.003_090 reference_value: -13.296 group: CH-Oa tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 11.003 benzene ... hydroxide 0.95 curve: 11.003 curve_name: benzene ... hydroxide curve_x: 0.95 shortname: 11.003_benzene--hydroxide_0.95 geometry: NCIA_IHB100x10:11.003_095 reference_value: -14.281 group: CH-Oa tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 11.003 benzene ... hydroxide 1.00 curve: 11.003 curve_name: benzene ... hydroxide curve_x: 1.00 shortname: 11.003_benzene--hydroxide_1.00 geometry: NCIA_IHB100x10:11.003_100 reference_value: -14.687 group: CH-Oa tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 11.003 benzene ... hydroxide 1.05 curve: 11.003 curve_name: benzene ... hydroxide curve_x: 1.05 shortname: 11.003_benzene--hydroxide_1.05 geometry: NCIA_IHB100x10:11.003_105 reference_value: -14.685 group: CH-Oa tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 11.003 benzene ... hydroxide 1.10 curve: 11.003 curve_name: benzene ... hydroxide curve_x: 1.10 shortname: 11.003_benzene--hydroxide_1.10 geometry: NCIA_IHB100x10:11.003_110 reference_value: -14.402 group: CH-Oa tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 11.003 benzene ... hydroxide 1.25 curve: 11.003 curve_name: benzene ... hydroxide curve_x: 1.25 shortname: 11.003_benzene--hydroxide_1.25 geometry: NCIA_IHB100x10:11.003_125 reference_value: -12.697 group: CH-Oa tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 11.003 benzene ... hydroxide 1.50 curve: 11.003 curve_name: benzene ... hydroxide curve_x: 1.50 shortname: 11.003_benzene--hydroxide_1.50 geometry: NCIA_IHB100x10:11.003_150 reference_value: -9.329 group: CH-Oa tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.003 benzene ... hydroxide 2.00 curve: 11.003 curve_name: benzene ... hydroxide curve_x: 2.00 shortname: 11.003_benzene--hydroxide_2.00 geometry: NCIA_IHB100x10:11.003_200 reference_value: -4.796 group: CH-Oa tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 11.004 benzene ... nitrite 0.80 curve: 11.004 curve_name: benzene ... nitrite curve_x: 0.80 shortname: 11.004_benzene--nitrite_0.80 geometry: NCIA_IHB100x10:11.004_080 reference_value: -4.047 group: CH-Oa tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 11.004 benzene ... nitrite 0.85 curve: 11.004 curve_name: benzene ... nitrite curve_x: 0.85 shortname: 11.004_benzene--nitrite_0.85 geometry: NCIA_IHB100x10:11.004_085 reference_value: -6.967 group: CH-Oa tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 11.004 benzene ... nitrite 0.90 curve: 11.004 curve_name: benzene ... nitrite curve_x: 0.90 shortname: 11.004_benzene--nitrite_0.90 geometry: NCIA_IHB100x10:11.004_090 reference_value: -8.611 group: CH-Oa tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 11.004 benzene ... nitrite 0.95 curve: 11.004 curve_name: benzene ... nitrite curve_x: 0.95 shortname: 11.004_benzene--nitrite_0.95 geometry: NCIA_IHB100x10:11.004_095 reference_value: -9.408 group: CH-Oa tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 11.004 benzene ... nitrite 1.00 curve: 11.004 curve_name: benzene ... nitrite curve_x: 1.00 shortname: 11.004_benzene--nitrite_1.00 geometry: NCIA_IHB100x10:11.004_100 reference_value: -9.653 group: CH-Oa tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 11.004 benzene ... nitrite 1.05 curve: 11.004 curve_name: benzene ... nitrite curve_x: 1.05 shortname: 11.004_benzene--nitrite_1.05 geometry: NCIA_IHB100x10:11.004_105 reference_value: -9.547 group: CH-Oa tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 11.004 benzene ... nitrite 1.10 curve: 11.004 curve_name: benzene ... nitrite curve_x: 1.10 shortname: 11.004_benzene--nitrite_1.10 geometry: NCIA_IHB100x10:11.004_110 reference_value: -9.227 group: CH-Oa tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 11.004 benzene ... nitrite 1.25 curve: 11.004 curve_name: benzene ... nitrite curve_x: 1.25 shortname: 11.004_benzene--nitrite_1.25 geometry: NCIA_IHB100x10:11.004_125 reference_value: -7.742 group: CH-Oa tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 11.004 benzene ... nitrite 1.50 curve: 11.004 curve_name: benzene ... nitrite curve_x: 1.50 shortname: 11.004_benzene--nitrite_1.50 geometry: NCIA_IHB100x10:11.004_150 reference_value: -5.323 group: CH-Oa tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.004 benzene ... nitrite 2.00 curve: 11.004 curve_name: benzene ... nitrite curve_x: 2.00 shortname: 11.004_benzene--nitrite_2.00 geometry: NCIA_IHB100x10:11.004_200 reference_value: -2.571 group: CH-Oa tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 11.005 ethene ... hydroxide 0.80 curve: 11.005 curve_name: ethene ... hydroxide curve_x: 0.80 shortname: 11.005_ethene--hydroxide_0.80 geometry: NCIA_IHB100x10:11.005_080 reference_value: -4.462 group: CH-Oa tags: "scaling0.80,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.005 ethene ... hydroxide 0.85 curve: 11.005 curve_name: ethene ... hydroxide curve_x: 0.85 shortname: 11.005_ethene--hydroxide_0.85 geometry: NCIA_IHB100x10:11.005_085 reference_value: -7.278 group: CH-Oa tags: "scaling0.85,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.005 ethene ... hydroxide 0.90 curve: 11.005 curve_name: ethene ... hydroxide curve_x: 0.90 shortname: 11.005_ethene--hydroxide_0.90 geometry: NCIA_IHB100x10:11.005_090 reference_value: -9.03 group: CH-Oa tags: "scaling0.90,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.005 ethene ... hydroxide 0.95 curve: 11.005 curve_name: ethene ... hydroxide curve_x: 0.95 shortname: 11.005_ethene--hydroxide_0.95 geometry: NCIA_IHB100x10:11.005_095 reference_value: -10.023 group: CH-Oa tags: "scaling0.95,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.005 ethene ... hydroxide 1.00 curve: 11.005 curve_name: ethene ... hydroxide curve_x: 1.00 shortname: 11.005_ethene--hydroxide_1.00 geometry: NCIA_IHB100x10:11.005_100 reference_value: -10.479 group: CH-Oa tags: "scaling1.00,equilibrium,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.005 ethene ... hydroxide 1.05 curve: 11.005 curve_name: ethene ... hydroxide curve_x: 1.05 shortname: 11.005_ethene--hydroxide_1.05 geometry: NCIA_IHB100x10:11.005_105 reference_value: -10.561 group: CH-Oa tags: "scaling1.05,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.005 ethene ... hydroxide 1.10 curve: 11.005 curve_name: ethene ... hydroxide curve_x: 1.10 shortname: 11.005_ethene--hydroxide_1.10 geometry: NCIA_IHB100x10:11.005_110 reference_value: -10.388 group: CH-Oa tags: "scaling1.10,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.005 ethene ... hydroxide 1.25 curve: 11.005 curve_name: ethene ... hydroxide curve_x: 1.25 shortname: 11.005_ethene--hydroxide_1.25 geometry: NCIA_IHB100x10:11.005_125 reference_value: -9.095 group: CH-Oa tags: "scaling1.25,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.005 ethene ... hydroxide 1.50 curve: 11.005 curve_name: ethene ... hydroxide curve_x: 1.50 shortname: 11.005_ethene--hydroxide_1.50 geometry: NCIA_IHB100x10:11.005_150 reference_value: -6.479 group: CH-Oa tags: "scaling1.50,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.005 ethene ... hydroxide 2.00 curve: 11.005 curve_name: ethene ... hydroxide curve_x: 2.00 shortname: 11.005_ethene--hydroxide_2.00 geometry: NCIA_IHB100x10:11.005_200 reference_value: -3.096 group: CH-Oa tags: "scaling2.0,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.006 ethene ... nitrite 0.80 curve: 11.006 curve_name: ethene ... nitrite curve_x: 0.80 shortname: 11.006_ethene--nitrite_0.80 geometry: NCIA_IHB100x10:11.006_080 reference_value: -1.316 group: CH-Oa tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 11.006 ethene ... nitrite 0.85 curve: 11.006 curve_name: ethene ... nitrite curve_x: 0.85 shortname: 11.006_ethene--nitrite_0.85 geometry: NCIA_IHB100x10:11.006_085 reference_value: -3.348 group: CH-Oa tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 11.006 ethene ... nitrite 0.90 curve: 11.006 curve_name: ethene ... nitrite curve_x: 0.90 shortname: 11.006_ethene--nitrite_0.90 geometry: NCIA_IHB100x10:11.006_090 reference_value: -4.543 group: CH-Oa tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 11.006 ethene ... nitrite 0.95 curve: 11.006 curve_name: ethene ... nitrite curve_x: 0.95 shortname: 11.006_ethene--nitrite_0.95 geometry: NCIA_IHB100x10:11.006_095 reference_value: -5.171 group: CH-Oa tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 11.006 ethene ... nitrite 1.00 curve: 11.006 curve_name: ethene ... nitrite curve_x: 1.00 shortname: 11.006_ethene--nitrite_1.00 geometry: NCIA_IHB100x10:11.006_100 reference_value: -5.419 group: CH-Oa tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 11.006 ethene ... nitrite 1.05 curve: 11.006 curve_name: ethene ... nitrite curve_x: 1.05 shortname: 11.006_ethene--nitrite_1.05 geometry: NCIA_IHB100x10:11.006_105 reference_value: -5.421 group: CH-Oa tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 11.006 ethene ... nitrite 1.10 curve: 11.006 curve_name: ethene ... nitrite curve_x: 1.10 shortname: 11.006_ethene--nitrite_1.10 geometry: NCIA_IHB100x10:11.006_110 reference_value: -5.269 group: CH-Oa tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 11.006 ethene ... nitrite 1.25 curve: 11.006 curve_name: ethene ... nitrite curve_x: 1.25 shortname: 11.006_ethene--nitrite_1.25 geometry: NCIA_IHB100x10:11.006_125 reference_value: -4.412 group: CH-Oa tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 11.006 ethene ... nitrite 1.50 curve: 11.006 curve_name: ethene ... nitrite curve_x: 1.50 shortname: 11.006_ethene--nitrite_1.50 geometry: NCIA_IHB100x10:11.006_150 reference_value: -2.949 group: CH-Oa tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.006 ethene ... nitrite 2.00 curve: 11.006 curve_name: ethene ... nitrite curve_x: 2.00 shortname: 11.006_ethene--nitrite_2.00 geometry: NCIA_IHB100x10:11.006_200 reference_value: -1.346 group: CH-Oa tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 11.007 ethyne ... acetate 0.80 curve: 11.007 curve_name: ethyne ... acetate curve_x: 0.80 shortname: 11.007_ethyne--acetate_0.80 geometry: NCIA_IHB100x10:11.007_080 reference_value: -7.159 group: CH-Oa tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.007 ethyne ... acetate 0.85 curve: 11.007 curve_name: ethyne ... acetate curve_x: 0.85 shortname: 11.007_ethyne--acetate_0.85 geometry: NCIA_IHB100x10:11.007_085 reference_value: -9.832 group: CH-Oa tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.007 ethyne ... acetate 0.90 curve: 11.007 curve_name: ethyne ... acetate curve_x: 0.90 shortname: 11.007_ethyne--acetate_0.90 geometry: NCIA_IHB100x10:11.007_090 reference_value: -11.419 group: CH-Oa tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.007 ethyne ... acetate 0.95 curve: 11.007 curve_name: ethyne ... acetate curve_x: 0.95 shortname: 11.007_ethyne--acetate_0.95 geometry: NCIA_IHB100x10:11.007_095 reference_value: -12.244 group: CH-Oa tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.007 ethyne ... acetate 1.00 curve: 11.007 curve_name: ethyne ... acetate curve_x: 1.00 shortname: 11.007_ethyne--acetate_1.00 geometry: NCIA_IHB100x10:11.007_100 reference_value: -12.541 group: CH-Oa tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.007 ethyne ... acetate 1.05 curve: 11.007 curve_name: ethyne ... acetate curve_x: 1.05 shortname: 11.007_ethyne--acetate_1.05 geometry: NCIA_IHB100x10:11.007_105 reference_value: -12.479 group: CH-Oa tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.007 ethyne ... acetate 1.10 curve: 11.007 curve_name: ethyne ... acetate curve_x: 1.10 shortname: 11.007_ethyne--acetate_1.10 geometry: NCIA_IHB100x10:11.007_110 reference_value: -12.179 group: CH-Oa tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.007 ethyne ... acetate 1.25 curve: 11.007 curve_name: ethyne ... acetate curve_x: 1.25 shortname: 11.007_ethyne--acetate_1.25 geometry: NCIA_IHB100x10:11.007_125 reference_value: -10.602 group: CH-Oa tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.007 ethyne ... acetate 1.50 curve: 11.007 curve_name: ethyne ... acetate curve_x: 1.50 shortname: 11.007_ethyne--acetate_1.50 geometry: NCIA_IHB100x10:11.007_150 reference_value: -7.737 group: CH-Oa tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.007 ethyne ... acetate 2.00 curve: 11.007 curve_name: ethyne ... acetate curve_x: 2.00 shortname: 11.007_ethyne--acetate_2.00 geometry: NCIA_IHB100x10:11.007_200 reference_value: -4.12 group: CH-Oa tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.008 ethyne ... nitrate 0.80 curve: 11.008 curve_name: ethyne ... nitrate curve_x: 0.80 shortname: 11.008_ethyne--nitrate_0.80 geometry: NCIA_IHB100x10:11.008_080 reference_value: -5.442 group: CH-Oa tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.008 ethyne ... nitrate 0.85 curve: 11.008 curve_name: ethyne ... nitrate curve_x: 0.85 shortname: 11.008_ethyne--nitrate_0.85 geometry: NCIA_IHB100x10:11.008_085 reference_value: -7.715 group: CH-Oa tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.008 ethyne ... nitrate 0.90 curve: 11.008 curve_name: ethyne ... nitrate curve_x: 0.90 shortname: 11.008_ethyne--nitrate_0.90 geometry: NCIA_IHB100x10:11.008_090 reference_value: -9.042 group: CH-Oa tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.008 ethyne ... nitrate 0.95 curve: 11.008 curve_name: ethyne ... nitrate curve_x: 0.95 shortname: 11.008_ethyne--nitrate_0.95 geometry: NCIA_IHB100x10:11.008_095 reference_value: -9.716 group: CH-Oa tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.008 ethyne ... nitrate 1.00 curve: 11.008 curve_name: ethyne ... nitrate curve_x: 1.00 shortname: 11.008_ethyne--nitrate_1.00 geometry: NCIA_IHB100x10:11.008_100 reference_value: -9.943 group: CH-Oa tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.008 ethyne ... nitrate 1.05 curve: 11.008 curve_name: ethyne ... nitrate curve_x: 1.05 shortname: 11.008_ethyne--nitrate_1.05 geometry: NCIA_IHB100x10:11.008_105 reference_value: -9.875 group: CH-Oa tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.008 ethyne ... nitrate 1.10 curve: 11.008 curve_name: ethyne ... nitrate curve_x: 1.10 shortname: 11.008_ethyne--nitrate_1.10 geometry: NCIA_IHB100x10:11.008_110 reference_value: -9.614 group: CH-Oa tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.008 ethyne ... nitrate 1.25 curve: 11.008 curve_name: ethyne ... nitrate curve_x: 1.25 shortname: 11.008_ethyne--nitrate_1.25 geometry: NCIA_IHB100x10:11.008_125 reference_value: -8.31 group: CH-Oa tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.008 ethyne ... nitrate 1.50 curve: 11.008 curve_name: ethyne ... nitrate curve_x: 1.50 shortname: 11.008_ethyne--nitrate_1.50 geometry: NCIA_IHB100x10:11.008_150 reference_value: -6.025 group: CH-Oa tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.008 ethyne ... nitrate 2.00 curve: 11.008 curve_name: ethyne ... nitrate curve_x: 2.00 shortname: 11.008_ethyne--nitrate_2.00 geometry: NCIA_IHB100x10:11.008_200 reference_value: -3.21 group: CH-Oa tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.009 methane ... acetate 0.80 curve: 11.009 curve_name: methane ... acetate curve_x: 0.80 shortname: 11.009_methane--acetate_0.80 geometry: NCIA_IHB100x10:11.009_080 reference_value: -0.872 group: CH-Oa tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.009 methane ... acetate 0.85 curve: 11.009 curve_name: methane ... acetate curve_x: 0.85 shortname: 11.009_methane--acetate_0.85 geometry: NCIA_IHB100x10:11.009_085 reference_value: -2.243 group: CH-Oa tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.009 methane ... acetate 0.90 curve: 11.009 curve_name: methane ... acetate curve_x: 0.90 shortname: 11.009_methane--acetate_0.90 geometry: NCIA_IHB100x10:11.009_090 reference_value: -3.015 group: CH-Oa tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.009 methane ... acetate 0.95 curve: 11.009 curve_name: methane ... acetate curve_x: 0.95 shortname: 11.009_methane--acetate_0.95 geometry: NCIA_IHB100x10:11.009_095 reference_value: -3.39 group: CH-Oa tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.009 methane ... acetate 1.00 curve: 11.009 curve_name: methane ... acetate curve_x: 1.00 shortname: 11.009_methane--acetate_1.00 geometry: NCIA_IHB100x10:11.009_100 reference_value: -3.509 group: CH-Oa tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.009 methane ... acetate 1.05 curve: 11.009 curve_name: methane ... acetate curve_x: 1.05 shortname: 11.009_methane--acetate_1.05 geometry: NCIA_IHB100x10:11.009_105 reference_value: -3.467 group: CH-Oa tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.009 methane ... acetate 1.10 curve: 11.009 curve_name: methane ... acetate curve_x: 1.10 shortname: 11.009_methane--acetate_1.10 geometry: NCIA_IHB100x10:11.009_110 reference_value: -3.329 group: CH-Oa tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.009 methane ... acetate 1.25 curve: 11.009 curve_name: methane ... acetate curve_x: 1.25 shortname: 11.009_methane--acetate_1.25 geometry: NCIA_IHB100x10:11.009_125 reference_value: -2.692 group: CH-Oa tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.009 methane ... acetate 1.50 curve: 11.009 curve_name: methane ... acetate curve_x: 1.50 shortname: 11.009_methane--acetate_1.50 geometry: NCIA_IHB100x10:11.009_150 reference_value: -1.7 group: CH-Oa tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.009 methane ... acetate 2.00 curve: 11.009 curve_name: methane ... acetate curve_x: 2.00 shortname: 11.009_methane--acetate_2.00 geometry: NCIA_IHB100x10:11.009_200 reference_value: -0.686 group: CH-Oa tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.010 methane ... hydroxide 0.80 curve: 11.010 curve_name: methane ... hydroxide curve_x: 0.80 shortname: 11.010_methane--hydroxide_0.80 geometry: NCIA_IHB100x10:11.010_080 reference_value: -1.339 group: CH-Oa tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 11.010 methane ... hydroxide 0.85 curve: 11.010 curve_name: methane ... hydroxide curve_x: 0.85 shortname: 11.010_methane--hydroxide_0.85 geometry: NCIA_IHB100x10:11.010_085 reference_value: -3.522 group: CH-Oa tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 11.010 methane ... hydroxide 0.90 curve: 11.010 curve_name: methane ... hydroxide curve_x: 0.90 shortname: 11.010_methane--hydroxide_0.90 geometry: NCIA_IHB100x10:11.010_090 reference_value: -4.876 group: CH-Oa tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 11.010 methane ... hydroxide 0.95 curve: 11.010 curve_name: methane ... hydroxide curve_x: 0.95 shortname: 11.010_methane--hydroxide_0.95 geometry: NCIA_IHB100x10:11.010_095 reference_value: -5.643 group: CH-Oa tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 11.010 methane ... hydroxide 1.00 curve: 11.010 curve_name: methane ... hydroxide curve_x: 1.00 shortname: 11.010_methane--hydroxide_1.00 geometry: NCIA_IHB100x10:11.010_100 reference_value: -6.004 group: CH-Oa tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 11.010 methane ... hydroxide 1.05 curve: 11.010 curve_name: methane ... hydroxide curve_x: 1.05 shortname: 11.010_methane--hydroxide_1.05 geometry: NCIA_IHB100x10:11.010_105 reference_value: -6.084 group: CH-Oa tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 11.010 methane ... hydroxide 1.10 curve: 11.010 curve_name: methane ... hydroxide curve_x: 1.10 shortname: 11.010_methane--hydroxide_1.10 geometry: NCIA_IHB100x10:11.010_110 reference_value: -5.98 group: CH-Oa tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 11.010 methane ... hydroxide 1.25 curve: 11.010 curve_name: methane ... hydroxide curve_x: 1.25 shortname: 11.010_methane--hydroxide_1.25 geometry: NCIA_IHB100x10:11.010_125 reference_value: -5.127 group: CH-Oa tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 11.010 methane ... hydroxide 1.50 curve: 11.010 curve_name: methane ... hydroxide curve_x: 1.50 shortname: 11.010_methane--hydroxide_1.50 geometry: NCIA_IHB100x10:11.010_150 reference_value: -3.445 group: CH-Oa tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.010 methane ... hydroxide 2.00 curve: 11.010 curve_name: methane ... hydroxide curve_x: 2.00 shortname: 11.010_methane--hydroxide_2.00 geometry: NCIA_IHB100x10:11.010_200 reference_value: -1.436 group: CH-Oa tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 11.011 methane ... nitrate 0.80 curve: 11.011 curve_name: methane ... nitrate curve_x: 0.80 shortname: 11.011_methane--nitrate_0.80 geometry: NCIA_IHB100x10:11.011_080 reference_value: -0.73 group: CH-Oa tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 11.011 methane ... nitrate 0.85 curve: 11.011 curve_name: methane ... nitrate curve_x: 0.85 shortname: 11.011_methane--nitrate_0.85 geometry: NCIA_IHB100x10:11.011_085 reference_value: -1.894 group: CH-Oa tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 11.011 methane ... nitrate 0.90 curve: 11.011 curve_name: methane ... nitrate curve_x: 0.90 shortname: 11.011_methane--nitrate_0.90 geometry: NCIA_IHB100x10:11.011_090 reference_value: -2.536 group: CH-Oa tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 11.011 methane ... nitrate 0.95 curve: 11.011 curve_name: methane ... nitrate curve_x: 0.95 shortname: 11.011_methane--nitrate_0.95 geometry: NCIA_IHB100x10:11.011_095 reference_value: -2.836 group: CH-Oa tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 11.011 methane ... nitrate 1.00 curve: 11.011 curve_name: methane ... nitrate curve_x: 1.00 shortname: 11.011_methane--nitrate_1.00 geometry: NCIA_IHB100x10:11.011_100 reference_value: -2.919 group: CH-Oa tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 11.011 methane ... nitrate 1.05 curve: 11.011 curve_name: methane ... nitrate curve_x: 1.05 shortname: 11.011_methane--nitrate_1.05 geometry: NCIA_IHB100x10:11.011_105 reference_value: -2.868 group: CH-Oa tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 11.011 methane ... nitrate 1.10 curve: 11.011 curve_name: methane ... nitrate curve_x: 1.10 shortname: 11.011_methane--nitrate_1.10 geometry: NCIA_IHB100x10:11.011_110 reference_value: -2.737 group: CH-Oa tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 11.011 methane ... nitrate 1.25 curve: 11.011 curve_name: methane ... nitrate curve_x: 1.25 shortname: 11.011_methane--nitrate_1.25 geometry: NCIA_IHB100x10:11.011_125 reference_value: -2.175 group: CH-Oa tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 11.011 methane ... nitrate 1.50 curve: 11.011 curve_name: methane ... nitrate curve_x: 1.50 shortname: 11.011_methane--nitrate_1.50 geometry: NCIA_IHB100x10:11.011_150 reference_value: -1.338 group: CH-Oa tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.011 methane ... nitrate 2.00 curve: 11.011 curve_name: methane ... nitrate curve_x: 2.00 shortname: 11.011_methane--nitrate_2.00 geometry: NCIA_IHB100x10:11.011_200 reference_value: -0.519 group: CH-Oa tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 11.012 methane ... nitrite 0.80 curve: 11.012 curve_name: methane ... nitrite curve_x: 0.80 shortname: 11.012_methane--nitrite_0.80 geometry: NCIA_IHB100x10:11.012_080 reference_value: -0.291 group: CH-Oa tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 11.012 methane ... nitrite 0.85 curve: 11.012 curve_name: methane ... nitrite curve_x: 0.85 shortname: 11.012_methane--nitrite_0.85 geometry: NCIA_IHB100x10:11.012_085 reference_value: -1.602 group: CH-Oa tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 11.012 methane ... nitrite 0.90 curve: 11.012 curve_name: methane ... nitrite curve_x: 0.90 shortname: 11.012_methane--nitrite_0.90 geometry: NCIA_IHB100x10:11.012_090 reference_value: -2.37 group: CH-Oa tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 11.012 methane ... nitrite 0.95 curve: 11.012 curve_name: methane ... nitrite curve_x: 0.95 shortname: 11.012_methane--nitrite_0.95 geometry: NCIA_IHB100x10:11.012_095 reference_value: -2.779 group: CH-Oa tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 11.012 methane ... nitrite 1.00 curve: 11.012 curve_name: methane ... nitrite curve_x: 1.00 shortname: 11.012_methane--nitrite_1.00 geometry: NCIA_IHB100x10:11.012_100 reference_value: -2.952 group: CH-Oa tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 11.012 methane ... nitrite 1.05 curve: 11.012 curve_name: methane ... nitrite curve_x: 1.05 shortname: 11.012_methane--nitrite_1.05 geometry: NCIA_IHB100x10:11.012_105 reference_value: -2.971 group: CH-Oa tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 11.012 methane ... nitrite 1.10 curve: 11.012 curve_name: methane ... nitrite curve_x: 1.10 shortname: 11.012_methane--nitrite_1.10 geometry: NCIA_IHB100x10:11.012_110 reference_value: -2.895 group: CH-Oa tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 11.012 methane ... nitrite 1.25 curve: 11.012 curve_name: methane ... nitrite curve_x: 1.25 shortname: 11.012_methane--nitrite_1.25 geometry: NCIA_IHB100x10:11.012_125 reference_value: -2.418 group: CH-Oa tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 11.012 methane ... nitrite 1.50 curve: 11.012 curve_name: methane ... nitrite curve_x: 1.50 shortname: 11.012_methane--nitrite_1.50 geometry: NCIA_IHB100x10:11.012_150 reference_value: -1.57 group: CH-Oa tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.012 methane ... nitrite 2.00 curve: 11.012 curve_name: methane ... nitrite curve_x: 2.00 shortname: 11.012_methane--nitrite_2.00 geometry: NCIA_IHB100x10:11.012_200 reference_value: -0.63 group: CH-Oa tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 11.013 benzene ... acetate 0.80 curve: 11.013 curve_name: benzene ... acetate curve_x: 0.80 shortname: 11.013_benzene--acetate_0.80 geometry: NCIA_IHB100x10:11.013_080 reference_value: -4.732 group: CH-Oa tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.013 benzene ... acetate 0.85 curve: 11.013 curve_name: benzene ... acetate curve_x: 0.85 shortname: 11.013_benzene--acetate_0.85 geometry: NCIA_IHB100x10:11.013_085 reference_value: -8.198 group: CH-Oa tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.013 benzene ... acetate 0.90 curve: 11.013 curve_name: benzene ... acetate curve_x: 0.90 shortname: 11.013_benzene--acetate_0.90 geometry: NCIA_IHB100x10:11.013_090 reference_value: -10.111 group: CH-Oa tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.013 benzene ... acetate 0.95 curve: 11.013 curve_name: benzene ... acetate curve_x: 0.95 shortname: 11.013_benzene--acetate_0.95 geometry: NCIA_IHB100x10:11.013_095 reference_value: -10.999 group: CH-Oa tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.013 benzene ... acetate 1.00 curve: 11.013 curve_name: benzene ... acetate curve_x: 1.00 shortname: 11.013_benzene--acetate_1.00 geometry: NCIA_IHB100x10:11.013_100 reference_value: -11.225 group: CH-Oa tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.013 benzene ... acetate 1.05 curve: 11.013 curve_name: benzene ... acetate curve_x: 1.05 shortname: 11.013_benzene--acetate_1.05 geometry: NCIA_IHB100x10:11.013_105 reference_value: -11.036 group: CH-Oa tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.013 benzene ... acetate 1.10 curve: 11.013 curve_name: benzene ... acetate curve_x: 1.10 shortname: 11.013_benzene--acetate_1.10 geometry: NCIA_IHB100x10:11.013_110 reference_value: -10.598 group: CH-Oa tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.013 benzene ... acetate 1.25 curve: 11.013 curve_name: benzene ... acetate curve_x: 1.25 shortname: 11.013_benzene--acetate_1.25 geometry: NCIA_IHB100x10:11.013_125 reference_value: -8.719 group: CH-Oa tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.013 benzene ... acetate 1.50 curve: 11.013 curve_name: benzene ... acetate curve_x: 1.50 shortname: 11.013_benzene--acetate_1.50 geometry: NCIA_IHB100x10:11.013_150 reference_value: -5.827 group: CH-Oa tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.013 benzene ... acetate 2.00 curve: 11.013 curve_name: benzene ... acetate curve_x: 2.00 shortname: 11.013_benzene--acetate_2.00 geometry: NCIA_IHB100x10:11.013_200 reference_value: -2.733 group: CH-Oa tags: "scaling2.0,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.014 benzene ... benzoate 0.80 curve: 11.014 curve_name: benzene ... benzoate curve_x: 0.80 shortname: 11.014_benzene--benzoate_0.80 geometry: NCIA_IHB100x10:11.014_080 reference_value: -3.99 group: CH-Oa tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 11.014 benzene ... benzoate 0.85 curve: 11.014 curve_name: benzene ... benzoate curve_x: 0.85 shortname: 11.014_benzene--benzoate_0.85 geometry: NCIA_IHB100x10:11.014_085 reference_value: -7.301 group: CH-Oa tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 11.014 benzene ... benzoate 0.90 curve: 11.014 curve_name: benzene ... benzoate curve_x: 0.90 shortname: 11.014_benzene--benzoate_0.90 geometry: NCIA_IHB100x10:11.014_090 reference_value: -9.118 group: CH-Oa tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 11.014 benzene ... benzoate 0.95 curve: 11.014 curve_name: benzene ... benzoate curve_x: 0.95 shortname: 11.014_benzene--benzoate_0.95 geometry: NCIA_IHB100x10:11.014_095 reference_value: -9.957 group: CH-Oa tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 11.014 benzene ... benzoate 1.00 curve: 11.014 curve_name: benzene ... benzoate curve_x: 1.00 shortname: 11.014_benzene--benzoate_1.00 geometry: NCIA_IHB100x10:11.014_100 reference_value: -10.166 group: CH-Oa tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 11.014 benzene ... benzoate 1.05 curve: 11.014 curve_name: benzene ... benzoate curve_x: 1.05 shortname: 11.014_benzene--benzoate_1.05 geometry: NCIA_IHB100x10:11.014_105 reference_value: -9.984 group: CH-Oa tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 11.014 benzene ... benzoate 1.10 curve: 11.014 curve_name: benzene ... benzoate curve_x: 1.10 shortname: 11.014_benzene--benzoate_1.10 geometry: NCIA_IHB100x10:11.014_110 reference_value: -9.571 group: CH-Oa tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 11.014 benzene ... benzoate 1.25 curve: 11.014 curve_name: benzene ... benzoate curve_x: 1.25 shortname: 11.014_benzene--benzoate_1.25 geometry: NCIA_IHB100x10:11.014_125 reference_value: -7.823 group: CH-Oa tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 11.014 benzene ... benzoate 1.50 curve: 11.014 curve_name: benzene ... benzoate curve_x: 1.50 shortname: 11.014_benzene--benzoate_1.50 geometry: NCIA_IHB100x10:11.014_150 reference_value: -5.178 group: CH-Oa tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.014 benzene ... benzoate 2.00 curve: 11.014 curve_name: benzene ... benzoate curve_x: 2.00 shortname: 11.014_benzene--benzoate_2.00 geometry: NCIA_IHB100x10:11.014_200 reference_value: -2.411 group: CH-Oa tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 11.015 ethene ... acetate 0.80 curve: 11.015 curve_name: ethene ... acetate curve_x: 0.80 shortname: 11.015_ethene--acetate_0.80 geometry: NCIA_IHB100x10:11.015_080 reference_value: -1.88 group: CH-Oa tags: "scaling0.80,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.015 ethene ... acetate 0.85 curve: 11.015 curve_name: ethene ... acetate curve_x: 0.85 shortname: 11.015_ethene--acetate_0.85 geometry: NCIA_IHB100x10:11.015_085 reference_value: -4.816 group: CH-Oa tags: "scaling0.85,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.015 ethene ... acetate 0.90 curve: 11.015 curve_name: ethene ... acetate curve_x: 0.90 shortname: 11.015_ethene--acetate_0.90 geometry: NCIA_IHB100x10:11.015_090 reference_value: -6.425 group: CH-Oa tags: "scaling0.90,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.015 ethene ... acetate 0.95 curve: 11.015 curve_name: ethene ... acetate curve_x: 0.95 shortname: 11.015_ethene--acetate_0.95 geometry: NCIA_IHB100x10:11.015_095 reference_value: -7.174 group: CH-Oa tags: "scaling0.95,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.015 ethene ... acetate 1.00 curve: 11.015 curve_name: ethene ... acetate curve_x: 1.00 shortname: 11.015_ethene--acetate_1.00 geometry: NCIA_IHB100x10:11.015_100 reference_value: -7.378 group: CH-Oa tags: "scaling1.00,equilibrium,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.015 ethene ... acetate 1.05 curve: 11.015 curve_name: ethene ... acetate curve_x: 1.05 shortname: 11.015_ethene--acetate_1.05 geometry: NCIA_IHB100x10:11.015_105 reference_value: -7.248 group: CH-Oa tags: "scaling1.05,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.015 ethene ... acetate 1.10 curve: 11.015 curve_name: ethene ... acetate curve_x: 1.10 shortname: 11.015_ethene--acetate_1.10 geometry: NCIA_IHB100x10:11.015_110 reference_value: -6.923 group: CH-Oa tags: "scaling1.10,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.015 ethene ... acetate 1.25 curve: 11.015 curve_name: ethene ... acetate curve_x: 1.25 shortname: 11.015_ethene--acetate_1.25 geometry: NCIA_IHB100x10:11.015_125 reference_value: -5.54 group: CH-Oa tags: "scaling1.25,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.015 ethene ... acetate 1.50 curve: 11.015 curve_name: ethene ... acetate curve_x: 1.50 shortname: 11.015_ethene--acetate_1.50 geometry: NCIA_IHB100x10:11.015_150 reference_value: -3.501 group: CH-Oa tags: "scaling1.50,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 11.015 ethene ... acetate 2.00 curve: 11.015 curve_name: ethene ... acetate curve_x: 2.00 shortname: 11.015_ethene--acetate_2.00 geometry: NCIA_IHB100x10:11.015_200 reference_value: -1.491 group: CH-Oa tags: "scaling2.0,cluster20,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 12.001 benzene ... cyanide 0.80 curve: 12.001 curve_name: benzene ... cyanide curve_x: 0.80 shortname: 12.001_benzene--cyanide_0.80 geometry: NCIA_IHB100x10:12.001_080 reference_value: -4.161 group: CH-Na tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 12.001 benzene ... cyanide 0.85 curve: 12.001 curve_name: benzene ... cyanide curve_x: 0.85 shortname: 12.001_benzene--cyanide_0.85 geometry: NCIA_IHB100x10:12.001_085 reference_value: -6.489 group: CH-Na tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 12.001 benzene ... cyanide 0.90 curve: 12.001 curve_name: benzene ... cyanide curve_x: 0.90 shortname: 12.001_benzene--cyanide_0.90 geometry: NCIA_IHB100x10:12.001_090 reference_value: -7.801 group: CH-Na tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 12.001 benzene ... cyanide 0.95 curve: 12.001 curve_name: benzene ... cyanide curve_x: 0.95 shortname: 12.001_benzene--cyanide_0.95 geometry: NCIA_IHB100x10:12.001_095 reference_value: -8.424 group: CH-Na tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 12.001 benzene ... cyanide 1.00 curve: 12.001 curve_name: benzene ... cyanide curve_x: 1.00 shortname: 12.001_benzene--cyanide_1.00 geometry: NCIA_IHB100x10:12.001_100 reference_value: -8.589 group: CH-Na tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 12.001 benzene ... cyanide 1.05 curve: 12.001 curve_name: benzene ... cyanide curve_x: 1.05 shortname: 12.001_benzene--cyanide_1.05 geometry: NCIA_IHB100x10:12.001_105 reference_value: -8.46 group: CH-Na tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 12.001 benzene ... cyanide 1.10 curve: 12.001 curve_name: benzene ... cyanide curve_x: 1.10 shortname: 12.001_benzene--cyanide_1.10 geometry: NCIA_IHB100x10:12.001_110 reference_value: -8.149 group: CH-Na tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 12.001 benzene ... cyanide 1.25 curve: 12.001 curve_name: benzene ... cyanide curve_x: 1.25 shortname: 12.001_benzene--cyanide_1.25 geometry: NCIA_IHB100x10:12.001_125 reference_value: -6.777 group: CH-Na tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 12.001 benzene ... cyanide 1.50 curve: 12.001 curve_name: benzene ... cyanide curve_x: 1.50 shortname: 12.001_benzene--cyanide_1.50 geometry: NCIA_IHB100x10:12.001_150 reference_value: -4.59 group: CH-Na tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 12.001 benzene ... cyanide 2.00 curve: 12.001 curve_name: benzene ... cyanide curve_x: 2.00 shortname: 12.001_benzene--cyanide_2.00 geometry: NCIA_IHB100x10:12.001_200 reference_value: -2.181 group: CH-Na tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 12.002 ethene ... cyanide 0.80 curve: 12.002 curve_name: ethene ... cyanide curve_x: 0.80 shortname: 12.002_ethene--cyanide_0.80 geometry: NCIA_IHB100x10:12.002_080 reference_value: -1.078 group: CH-Na tags: "scaling0.80" - !ruby/object:ProtocolDataset::DataSetItem name: 12.002 ethene ... cyanide 0.85 curve: 12.002 curve_name: ethene ... cyanide curve_x: 0.85 shortname: 12.002_ethene--cyanide_0.85 geometry: NCIA_IHB100x10:12.002_085 reference_value: -3.07 group: CH-Na tags: "scaling0.85" - !ruby/object:ProtocolDataset::DataSetItem name: 12.002 ethene ... cyanide 0.90 curve: 12.002 curve_name: ethene ... cyanide curve_x: 0.90 shortname: 12.002_ethene--cyanide_0.90 geometry: NCIA_IHB100x10:12.002_090 reference_value: -4.235 group: CH-Na tags: "scaling0.90" - !ruby/object:ProtocolDataset::DataSetItem name: 12.002 ethene ... cyanide 0.95 curve: 12.002 curve_name: ethene ... cyanide curve_x: 0.95 shortname: 12.002_ethene--cyanide_0.95 geometry: NCIA_IHB100x10:12.002_095 reference_value: -4.84 group: CH-Na tags: "scaling0.95" - !ruby/object:ProtocolDataset::DataSetItem name: 12.002 ethene ... cyanide 1.00 curve: 12.002 curve_name: ethene ... cyanide curve_x: 1.00 shortname: 12.002_ethene--cyanide_1.00 geometry: NCIA_IHB100x10:12.002_100 reference_value: -5.073 group: CH-Na tags: "scaling1.00,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 12.002 ethene ... cyanide 1.05 curve: 12.002 curve_name: ethene ... cyanide curve_x: 1.05 shortname: 12.002_ethene--cyanide_1.05 geometry: NCIA_IHB100x10:12.002_105 reference_value: -5.065 group: CH-Na tags: "scaling1.05" - !ruby/object:ProtocolDataset::DataSetItem name: 12.002 ethene ... cyanide 1.10 curve: 12.002 curve_name: ethene ... cyanide curve_x: 1.10 shortname: 12.002_ethene--cyanide_1.10 geometry: NCIA_IHB100x10:12.002_110 reference_value: -4.908 group: CH-Na tags: "scaling1.10" - !ruby/object:ProtocolDataset::DataSetItem name: 12.002 ethene ... cyanide 1.25 curve: 12.002 curve_name: ethene ... cyanide curve_x: 1.25 shortname: 12.002_ethene--cyanide_1.25 geometry: NCIA_IHB100x10:12.002_125 reference_value: -4.06 group: CH-Na tags: "scaling1.25" - !ruby/object:ProtocolDataset::DataSetItem name: 12.002 ethene ... cyanide 1.50 curve: 12.002 curve_name: ethene ... cyanide curve_x: 1.50 shortname: 12.002_ethene--cyanide_1.50 geometry: NCIA_IHB100x10:12.002_150 reference_value: -2.654 group: CH-Na tags: "scaling1.50" - !ruby/object:ProtocolDataset::DataSetItem name: 12.002 ethene ... cyanide 2.00 curve: 12.002 curve_name: ethene ... cyanide curve_x: 2.00 shortname: 12.002_ethene--cyanide_2.00 geometry: NCIA_IHB100x10:12.002_200 reference_value: -1.171 group: CH-Na tags: "scaling2.0" - !ruby/object:ProtocolDataset::DataSetItem name: 12.003 ethyne ... cyanide 0.80 curve: 12.003 curve_name: ethyne ... cyanide curve_x: 0.80 shortname: 12.003_ethyne--cyanide_0.80 geometry: NCIA_IHB100x10:12.003_080 reference_value: -5.386 group: CH-Na tags: "scaling0.80,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 12.003 ethyne ... cyanide 0.85 curve: 12.003 curve_name: ethyne ... cyanide curve_x: 0.85 shortname: 12.003_ethyne--cyanide_0.85 geometry: NCIA_IHB100x10:12.003_085 reference_value: -8.243 group: CH-Na tags: "scaling0.85,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 12.003 ethyne ... cyanide 0.90 curve: 12.003 curve_name: ethyne ... cyanide curve_x: 0.90 shortname: 12.003_ethyne--cyanide_0.90 geometry: NCIA_IHB100x10:12.003_090 reference_value: -9.964 group: CH-Na tags: "scaling0.90,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 12.003 ethyne ... cyanide 0.95 curve: 12.003 curve_name: ethyne ... cyanide curve_x: 0.95 shortname: 12.003_ethyne--cyanide_0.95 geometry: NCIA_IHB100x10:12.003_095 reference_value: -10.887 group: CH-Na tags: "scaling0.95,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 12.003 ethyne ... cyanide 1.00 curve: 12.003 curve_name: ethyne ... cyanide curve_x: 1.00 shortname: 12.003_ethyne--cyanide_1.00 geometry: NCIA_IHB100x10:12.003_100 reference_value: -11.258 group: CH-Na tags: "scaling1.00,equilibrium,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 12.003 ethyne ... cyanide 1.05 curve: 12.003 curve_name: ethyne ... cyanide curve_x: 1.05 shortname: 12.003_ethyne--cyanide_1.05 geometry: NCIA_IHB100x10:12.003_105 reference_value: -11.252 group: CH-Na tags: "scaling1.05,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 12.003 ethyne ... cyanide 1.10 curve: 12.003 curve_name: ethyne ... cyanide curve_x: 1.10 shortname: 12.003_ethyne--cyanide_1.10 geometry: NCIA_IHB100x10:12.003_110 reference_value: -10.996 group: CH-Na tags: "scaling1.10,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 12.003 ethyne ... cyanide 1.25 curve: 12.003 curve_name: ethyne ... cyanide curve_x: 1.25 shortname: 12.003_ethyne--cyanide_1.25 geometry: NCIA_IHB100x10:12.003_125 reference_value: -9.519 group: CH-Na tags: "scaling1.25,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 12.003 ethyne ... cyanide 1.50 curve: 12.003 curve_name: ethyne ... cyanide curve_x: 1.50 shortname: 12.003_ethyne--cyanide_1.50 geometry: NCIA_IHB100x10:12.003_150 reference_value: -6.796 group: CH-Na tags: "scaling1.50,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 12.003 ethyne ... cyanide 2.00 curve: 12.003 curve_name: ethyne ... cyanide curve_x: 2.00 shortname: 12.003_ethyne--cyanide_2.00 geometry: NCIA_IHB100x10:12.003_200 reference_value: -3.459 group: CH-Na tags: "scaling2.0,cluster20" - !ruby/object:ProtocolDataset::DataSetItem name: 13.001 methane ... cyanide 0.80 curve: 13.001 curve_name: methane ... cyanide curve_x: 0.80 shortname: 13.001_methane--cyanide_0.80 geometry: NCIA_IHB100x10:13.001_080 reference_value: 0.412 group: CH-Ca tags: "scaling0.80,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 13.001 methane ... cyanide 0.85 curve: 13.001 curve_name: methane ... cyanide curve_x: 0.85 shortname: 13.001_methane--cyanide_0.85 geometry: NCIA_IHB100x10:13.001_085 reference_value: -1.073 group: CH-Ca tags: "scaling0.85,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 13.001 methane ... cyanide 0.90 curve: 13.001 curve_name: methane ... cyanide curve_x: 0.90 shortname: 13.001_methane--cyanide_0.90 geometry: NCIA_IHB100x10:13.001_090 reference_value: -1.943 group: CH-Ca tags: "scaling0.90,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 13.001 methane ... cyanide 0.95 curve: 13.001 curve_name: methane ... cyanide curve_x: 0.95 shortname: 13.001_methane--cyanide_0.95 geometry: NCIA_IHB100x10:13.001_095 reference_value: -2.402 group: CH-Ca tags: "scaling0.95,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 13.001 methane ... cyanide 1.00 curve: 13.001 curve_name: methane ... cyanide curve_x: 1.00 shortname: 13.001_methane--cyanide_1.00 geometry: NCIA_IHB100x10:13.001_100 reference_value: -2.593 group: CH-Ca tags: "scaling1.00,equilibrium,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 13.001 methane ... cyanide 1.05 curve: 13.001 curve_name: methane ... cyanide curve_x: 1.05 shortname: 13.001_methane--cyanide_1.05 geometry: NCIA_IHB100x10:13.001_105 reference_value: -2.614 group: CH-Ca tags: "scaling1.05,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 13.001 methane ... cyanide 1.10 curve: 13.001 curve_name: methane ... cyanide curve_x: 1.10 shortname: 13.001_methane--cyanide_1.10 geometry: NCIA_IHB100x10:13.001_110 reference_value: -2.529 group: CH-Ca tags: "scaling1.10,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 13.001 methane ... cyanide 1.25 curve: 13.001 curve_name: methane ... cyanide curve_x: 1.25 shortname: 13.001_methane--cyanide_1.25 geometry: NCIA_IHB100x10:13.001_125 reference_value: -2.027 group: CH-Ca tags: "scaling1.25,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 13.001 methane ... cyanide 1.50 curve: 13.001 curve_name: methane ... cyanide curve_x: 1.50 shortname: 13.001_methane--cyanide_1.50 geometry: NCIA_IHB100x10:13.001_150 reference_value: -1.213 group: CH-Ca tags: "scaling1.50,cluster50" - !ruby/object:ProtocolDataset::DataSetItem name: 13.001 methane ... cyanide 2.00 curve: 13.001 curve_name: methane ... cyanide curve_x: 2.00 shortname: 13.001_methane--cyanide_2.00 geometry: NCIA_IHB100x10:13.001_200 reference_value: -0.438 group: CH-Ca tags: "scaling2.0,cluster50" #=============================================================================== # Plots #=============================================================================== plots: - !ruby/object:ProtocolDataset::DataSetPlot name: "01.001 oxonium ... methylcyanate" filename: 01.001_oxonium--methylcyanate 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: "02.001 ammonium ... acetaldehyde" filename: 02.001_ammonium--acetaldehyde 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: "02.002 ammonium ... dimethylcarbonate" filename: 02.002_ammonium--dimethylcarbonate 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: "02.003 ammonium ... dimethylether" filename: 02.003_ammonium--dimethylether 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: "02.004 ammonium ... nitromethane" filename: 02.004_ammonium--nitromethane 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: "02.005 guanidinium ... nitrosomethane" filename: 02.005_guanidinium--nitrosomethane 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: "02.006 imidazolium ... acetone" filename: 02.006_imidazolium--acetone 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: "02.007 imidazolium ... N-methylacetamide" filename: 02.007_imidazolium--Nmethylacetamide 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: "02.008 imidazolium ... phenol" filename: 02.008_imidazolium--phenol 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: "02.009 trimethylammonium ... acetaldehyde" filename: 02.009_trimethylammonium--acetaldehyde 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: "02.010 trimethylammonium ... acetamide" filename: 02.010_trimethylammonium--acetamide 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: "02.011 trimethylammonium ... acetic acid" filename: 02.011_trimethylammonium--aceticacid 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: "02.012 trimethylammonium ... nitrosomethane" filename: 02.012_trimethylammonium--nitrosomethane 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: "02.013 guanidinium ... acetamide" filename: 02.013_guanidinium--acetamide 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: "02.014 guanidinium ... furan" filename: 02.014_guanidinium--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: "02.015 guanidinium ... nitromethane" filename: 02.015_guanidinium--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: "03.001 ammonium ... methylazide" filename: 03.001_ammonium--methylazide first: 160 last: 169 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "03.002 ammonium ... methylcyanate" filename: 03.002_ammonium--methylcyanate first: 170 last: 179 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "03.003 guanidinium ... ammonia" filename: 03.003_guanidinium--ammonia 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: "03.004 guanidinium ... dimethyldiazene" filename: 03.004_guanidinium--dimethyldiazene 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: "03.005 imidazolium ... acetonitrile" filename: 03.005_imidazolium--acetonitrile 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: "03.006 imidazolium ... aniline" filename: 03.006_imidazolium--aniline 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: "03.007 trimethylammonium ... acetonitrile" filename: 03.007_trimethylammonium--acetonitrile 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: "03.008 trimethylammonium ... ammonia" filename: 03.008_trimethylammonium--ammonia 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: "03.009 trimethylammonium ... dimethylamine" filename: 03.009_trimethylammonium--dimethylamine 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: "03.010 trimethylammonium ... dimethyldiazene" filename: 03.010_trimethylammonium--dimethyldiazene 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: "03.011 trimethylammonium ... methylamine" filename: 03.011_trimethylammonium--methylamine 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: "03.012 trimethylammonium ... methylazide" filename: 03.012_trimethylammonium--methylazide 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: "03.013 trimethylammonium ... trimethylamine" filename: 03.013_trimethylammonium--trimethylamine 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: "03.014 guanidinium ... methylcyanate" filename: 03.014_guanidinium--methylcyanate first: 290 last: 299 x_values: [ 0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0 ] - !ruby/object:ProtocolDataset::DataSetPlot name: "03.015 guanidinium ... N-methyl-2-propanimine" filename: 03.015_guanidinium--Nmethyl2propanimine 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: "04.001 ammonium ... methylisocyanide" filename: 04.001_ammonium--methylisocyanide 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: "04.002 imidazolium ... methylisocyanide" filename: 04.002_imidazolium--methylisocyanide 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: "04.003 trimethylammonium ... methylisocyanide" filename: 04.003_trimethylammonium--methylisocyanide 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: "04.004 guanidinium ... methylisocyanide" filename: 04.004_guanidinium--methylisocyanide 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: "05.001 water ... oxalate" filename: 05.001_water--oxalate 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: "05.002 acetic acid ... benzoate" filename: 05.002_aceticacid--benzoate 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: "05.003 acetic acid ... nitrite" filename: 05.003_aceticacid--nitrite 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: "05.004 methanol ... acetate" filename: 05.004_methanol--acetate 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: "05.005 methanol ... benzoate" filename: 05.005_methanol--benzoate 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: "05.006 methanol ... nitrate" filename: 05.006_methanol--nitrate 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: "05.007 methanol ... nitrite" filename: 05.007_methanol--nitrite 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: "05.008 phenol ... acetate" filename: 05.008_phenol--acetate 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: "05.009 phenol ... benzoate" filename: 05.009_phenol--benzoate 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: "05.010 phenol ... nitrate" filename: 05.010_phenol--nitrate 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: "05.011 phenol ... nitrite" filename: 05.011_phenol--nitrite 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: "05.012 water ... hydroxide" filename: 05.012_water--hydroxide 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: "05.013 water ... nitrate" filename: 05.013_water--nitrate 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: "05.014 water ... nitrite" filename: 05.014_water--nitrite 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: "05.015 water ... benzoate" filename: 05.015_water--benzoate 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: "06.001 acetic acid ... cyanide" filename: 06.001_aceticacid--cyanide 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: "06.002 phenol ... cyanide" filename: 06.002_phenol--cyanide 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: "06.003 water ... cyanide" filename: 06.003_water--cyanide 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: "07.001 methanol ... cyanide" filename: 07.001_methanol--cyanide 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: "07.002 water ... cyanide" filename: 07.002_water--cyanide 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: "08.001 ammonia ... carbonate" filename: 08.001_ammonia--carbonate 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: "08.002 ammonia ... oxalate" filename: 08.002_ammonia--oxalate 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: "08.003 1H-pyrrole ... acetate" filename: 08.003_1Hpyrrole--acetate 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: "08.004 1H-pyrrole ... benzoate" filename: 08.004_1Hpyrrole--benzoate 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: "08.005 1H-pyrrole ... nitrite" filename: 08.005_1Hpyrrole--nitrite 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: "08.006 ammonia ... acetate" filename: 08.006_ammonia--acetate 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: "08.007 ammonia ... benzoate" filename: 08.007_ammonia--benzoate 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: "08.008 aniline ... benzoate" filename: 08.008_aniline--benzoate 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: "08.009 aniline ... nitrite" filename: 08.009_aniline--nitrite 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: "08.010 dimethylamine ... acetate" filename: 08.010_dimethylamine--acetate 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: "08.011 dimethylamine ... hydroxide" filename: 08.011_dimethylamine--hydroxide 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: "08.012 methylamine ... acetate" filename: 08.012_methylamine--acetate 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: "08.013 methylamine ... benzoate" filename: 08.013_methylamine--benzoate 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: "08.014 methylamine ... nitrate" filename: 08.014_methylamine--nitrate 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: "08.015 methylamine ... nitrite" filename: 08.015_methylamine--nitrite 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: "09.001 1H-pyrrole ... cyanide" filename: 09.001_1Hpyrrole--cyanide 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: "09.002 ammonia ... cyanide" filename: 09.002_ammonia--cyanide 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: "09.003 aniline ... cyanide" filename: 09.003_aniline--cyanide 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: "09.004 dimethylamine ... cyanide" filename: 09.004_dimethylamine--cyanide 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: "09.005 methylamine ... cyanide" filename: 09.005_methylamine--cyanide 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: "09.006 N-methylacetamide ... cyanide" filename: 09.006_Nmethylacetamide--cyanide 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: "10.001 ammonia ... cyanide" filename: 10.001_ammonia--cyanide 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: "10.002 aniline ... cyanide" filename: 10.002_aniline--cyanide 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: "10.003 dimethylamine ... cyanide" filename: 10.003_dimethylamine--cyanide 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: "10.004 methylamine ... cyanide" filename: 10.004_methylamine--cyanide 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: "10.005 N-methylacetamide ... cyanide" filename: 10.005_Nmethylacetamide--cyanide 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: "11.001 ethyne ... oxalate" filename: 11.001_ethyne--oxalate 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: "11.002 ethene ... oxalate" filename: 11.002_ethene--oxalate 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: "11.003 benzene ... hydroxide" filename: 11.003_benzene--hydroxide 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: "11.004 benzene ... nitrite" filename: 11.004_benzene--nitrite 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: "11.005 ethene ... hydroxide" filename: 11.005_ethene--hydroxide 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: "11.006 ethene ... nitrite" filename: 11.006_ethene--nitrite 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: "11.007 ethyne ... acetate" filename: 11.007_ethyne--acetate 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: "11.008 ethyne ... nitrate" filename: 11.008_ethyne--nitrate 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: "11.009 methane ... acetate" filename: 11.009_methane--acetate 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: "11.010 methane ... hydroxide" filename: 11.010_methane--hydroxide 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: "11.011 methane ... nitrate" filename: 11.011_methane--nitrate 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: "11.012 methane ... nitrite" filename: 11.012_methane--nitrite 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: "11.013 benzene ... acetate" filename: 11.013_benzene--acetate 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: "11.014 benzene ... benzoate" filename: 11.014_benzene--benzoate 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: "11.015 ethene ... acetate" filename: 11.015_ethene--acetate 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: "12.001 benzene ... cyanide" filename: 12.001_benzene--cyanide 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: "12.002 ethene ... cyanide" filename: 12.002_ethene--cyanide 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: "12.003 ethyne ... cyanide" filename: 12.003_ethyne--cyanide 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: "13.001 methane ... cyanide" filename: 13.001_methane--cyanide 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 ] #=============================================================================== # Alternative data #=============================================================================== alternative_reference: # The following values are the components of the benchmark calculations # Calculated in Psi4, with density fitting, CP-corrected # HF energies "HF/aDZ": - [ -7.6150, -12.5625, -15.5101, -17.0982, -17.7579, -17.7843, -17.3841, -14.9193, -10.2990, -4.7027 ] - [ -15.2981, -19.7593, -22.5765, -24.2104, -24.9909, -25.1613, -24.9047, -22.7733, -18.1600, -11.4529 ] - [ -23.7193, -28.5377, -31.5695, -33.3209, -34.1465, -34.3035, -33.9835, -31.4419, -25.8085, -17.0333 ] - [ -13.1782, -17.8632, -20.8233, -22.5557, -23.4070, -23.6270, -23.4015, -21.2858, -16.6194, -9.8277 ] - [ -14.1031, -18.1103, -20.6724, -22.1841, -22.9391, -23.1584, -23.0066, -21.3613, -17.5711, -11.7759 ] - [ -1.1979, -6.3569, -9.7250, -11.8124, -12.9973, -13.5543, -13.6805, -12.7011, -9.9913, -6.2032 ] - [ -10.8086, -15.0664, -17.7760, -19.3729, -20.1739, -20.4132, -20.2646, -18.5962, -14.8548, -9.4670 ] - [ -16.3178, -20.9952, -23.9614, -25.7021, -26.5616, -26.7905, -26.5751, -24.4859, -19.7837, -12.7290 ] - [ -2.1649, -6.6197, -9.5528, -11.3892, -12.4433, -12.9477, -13.0724, -12.2209, -9.6671, -5.8746 ] - [ -8.6346, -12.8009, -15.4864, -17.1034, -17.9571, -18.2742, -18.2213, -16.8872, -13.6872, -8.9840 ] - [ -13.8793, -18.5917, -21.6505, -23.5074, -24.4921, -24.8506, -24.7674, -23.0703, -18.9132, -12.5197 ] - [ -7.2506, -11.6180, -14.4576, -16.1920, -17.1330, -17.5128, -17.5032, -16.2240, -13.0012, -8.2389 ] - [ -3.6715, -7.6562, -10.2566, -11.8633, -12.7668, -13.1806, -13.2582, -12.4148, -10.0674, -6.5971 ] - [ -17.0204, -20.9175, -23.4639, -25.0247, -25.8694, -26.1951, -26.1453, -24.6635, -20.6189, -13.5120 ] - [ -1.4196, -5.4234, -8.0562, -9.6770, -10.5637, -10.9280, -10.9295, -9.8020, -7.1549, -3.7745 ] - [ -4.8432, -10.6461, -14.2663, -16.3847, -17.4831, -17.8966, -17.8562, -16.3852, -13.0597, -8.4668 ] - [ -2.4292, -7.1578, -10.2654, -12.2113, -13.3288, -13.8615, -13.9874, -13.0512, -10.3110, -6.3368 ] - [ -17.0975, -22.2063, -25.4845, -27.4456, -28.4586, -28.7928, -28.6463, -26.6126, -21.7556, -14.3180 ] - [ -6.0154, -9.8505, -12.3401, -13.8562, -14.6749, -15.0011, -14.9848, -13.8207, -10.8704, -6.5231 ] - [ -1.8465, -5.5608, -8.0365, -9.6147, -10.5463, -11.0149, -11.1546, -10.4504, -8.0780, -4.3083 ] - [ -8.9284, -13.3479, -16.1940, -17.9130, -18.8290, -19.1786, -19.1349, -17.7389, -14.3397, -9.3954 ] - [ -3.5283, -8.8890, -12.4666, -14.7417, -16.0716, -16.7246, -16.9006, -15.8511, -12.5621, -7.5541 ] - [ -8.4629, -13.0404, -16.0436, -17.9084, -18.9538, -19.4150, -19.4656, -18.2646, -14.9991, -10.0265 ] - [ -6.2671, -10.5846, -13.4248, -15.1881, -16.1705, -16.5939, -16.6242, -15.4181, -12.1744, -7.3154 ] - [ -6.1552, -11.0892, -14.3665, -16.4426, -17.6435, -18.2091, -18.3193, -17.1042, -13.4931, -7.8595 ] - [ 0.4478, -4.1652, -7.2747, -9.2893, -10.5089, -11.1563, -11.3976, -10.7571, -8.2735, -4.4385 ] - [ -6.4709, -11.1205, -14.2007, -16.1376, -17.2410, -17.7419, -17.8139, -16.5919, -13.1188, -7.7842 ] - [ -1.6457, -5.8994, -8.7064, -10.4710, -11.4880, -11.9750, -12.0925, -11.2439, -8.7201, -5.0528 ] - [ -5.5845, -10.7759, -14.2210, -16.4075, -17.6804, -18.2914, -18.4268, -17.2100, -13.5002, -7.6741 ] - [ -9.9790, -14.6473, -17.7718, -19.7272, -20.8115, -21.2575, -21.2456, -19.6823, -15.7578, -10.0574 ] - [ -8.1969, -13.5999, -17.2591, -19.5847, -20.9072, -21.4879, -21.5304, -19.8139, -15.1904, -8.5006 ] - [ -11.4192, -16.6045, -20.0035, -22.1004, -23.2485, -23.7108, -23.6858, -21.9997, -17.6824, -11.1040 ] - [ -5.8397, -10.5104, -13.5776, -15.4832, -16.5528, -17.0292, -17.0925, -15.9458, -12.8052, -8.1336 ] - [ -5.0347, -9.9164, -13.1850, -15.2756, -16.5112, -17.1331, -17.3210, -16.4284, -13.4462, -8.7438 ] - [ -4.1360, -8.8130, -12.0112, -14.0860, -15.3198, -15.9337, -16.0987, -15.0706, -11.9312, -7.3478 ] - [ -14.9107, -20.3932, -23.8360, -25.8252, -26.7921, -27.0480, -26.8154, -24.5645, -19.6363, -12.5148 ] - [ -17.8804, -22.4273, -25.0977, -26.4884, -26.9994, -26.9039, -26.3934, -23.5794, -18.1240, -10.4091 ] - [ -28.5467, -33.6742, -36.4057, -37.5500, -37.6459, -37.0527, -36.0116, -31.6066, -23.8772, -13.4551 ] - [ -7.6530, -11.9727, -14.7298, -16.3690, -17.2139, -17.5031, -17.4120, -15.9484, -12.5286, -7.5606 ] - [ -6.0807, -10.2734, -12.9517, -14.5500, -15.3847, -15.6881, -15.6297, -14.3247, -11.2274, -6.7732 ] - [ -3.1764, -7.1594, -9.7380, -11.3148, -12.1855, -12.5666, -12.6140, -11.6983, -9.2393, -5.6334 ] - [ -6.4890, -10.5030, -13.0715, -14.6062, -15.4091, -15.7028, -15.6492, -14.3939, -11.3589, -6.8741 ] - [ -16.0050, -21.2822, -24.6117, -26.5561, -27.5104, -27.7596, -27.5147, -25.1905, -20.0076, -12.2207 ] - [ -12.8274, -17.3360, -20.1536, -21.7828, -22.5701, -22.7624, -22.5398, -20.5509, -16.1897, -9.7748 ] - [ -8.6576, -13.2909, -16.3088, -18.1597, -19.1692, -19.5789, -19.5690, -18.1758, -14.5752, -9.0065 ] - [ -15.8504, -19.7428, -22.1766, -23.5757, -24.2364, -24.3730, -24.1445, -22.2885, -18.1610, -11.6322 ] - [ -30.6479, -35.5692, -38.2313, -39.3919, -39.5526, -39.0466, -38.0980, -33.9213, -26.2998, -15.4711 ] - [ -3.8108, -7.0720, -9.1508, -10.3939, -11.0539, -11.3135, -11.3024, -10.4243, -8.2810, -5.2278 ] - [ -6.6534, -10.3656, -12.7230, -14.1125, -14.8159, -15.0415, -14.9421, -13.6354, -10.6604, -6.4617 ] - [ -6.0239, -10.7987, -13.7785, -15.5081, -16.3745, -16.6499, -16.5271, -14.9605, -11.6152, -7.0788 ] - [ -15.0100, -20.3177, -23.5432, -25.3299, -26.1211, -26.2254, -25.8598, -23.2848, -17.8934, -10.0564 ] - [ -12.9785, -17.9239, -21.0743, -22.9570, -23.9404, -24.2869, -24.1859, -22.4048, -18.0166, -11.0613 ] - [ -5.2451, -9.1053, -11.5728, -13.0543, -13.8404, -14.1408, -14.1072, -12.9432, -10.1010, -6.0357 ] - [ -3.8733, -8.2322, -11.0944, -12.8813, -13.8965, -14.3633, -14.4470, -13.4481, -10.5723, -6.1631 ] - [ -3.9374, -7.8968, -10.4782, -12.0713, -12.9590, -13.3495, -13.3958, -12.4232, -9.7558, -5.7506 ] - [ -11.5485, -16.0018, -18.9249, -20.7212, -21.6968, -22.0828, -22.0512, -20.5537, -16.6840, -10.5966 ] - [ -4.4453, -9.0798, -12.0229, -13.7786, -14.7055, -15.0604, -15.0286, -13.7703, -10.8811, -6.8067 ] - [ -12.8233, -17.0283, -19.7160, -21.3075, -22.1107, -22.3546, -22.2092, -20.5135, -16.5456, -10.4705 ] - [ -10.6257, -14.7402, -17.3744, -18.9413, -19.7449, -20.0103, -19.9033, -18.3838, -14.7845, -9.3386 ] - [ -11.8182, -15.5537, -17.9322, -19.3319, -20.0318, -20.2385, -20.1032, -18.5861, -15.0393, -9.5596 ] - [ 0.2498, -2.8093, -4.7890, -6.0071, -6.6945, -7.0160, -7.0881, -6.5203, -4.9561, -2.8448 ] - [ -0.7814, -3.8351, -5.7848, -6.9673, -7.6201, -7.9102, -7.9555, -7.3444, -5.7636, -3.5199 ] - [ -4.6082, -9.1496, -12.1046, -13.9167, -14.9151, -15.3425, -15.3755, -14.2052, -11.1382, -6.6339 ] - [ -7.9418, -11.4894, -13.7923, -15.1952, -15.9545, -16.2586, -16.2441, -15.1376, -12.2435, -7.6428 ] - [ -0.4377, -4.2628, -6.7794, -8.3638, -9.2901, -9.7551, -9.8996, -9.2876, -7.3041, -4.3321 ] - [ -8.2168, -12.4549, -15.2138, -16.9089, -17.8318, -18.1957, -18.1604, -16.7222, -13.0421, -7.3722 ] - [ -0.1125, -3.6601, -5.9536, -7.3654, -8.1638, -8.5391, -8.6253, -7.9724, -6.1384, -3.5557 ] - [ -0.5350, -3.7925, -5.9170, -7.2425, -8.0080, -8.3834, -8.4899, -7.9517, -6.3070, -3.8530 ] - [ 0.6218, -2.5464, -4.6167, -5.9158, -6.6761, -7.0626, -7.1929, -6.7754, -5.3781, -3.2801 ] - [ -1.1627, -4.2368, -6.2425, -7.4950, -8.2186, -8.5726, -8.6704, -8.1395, -6.5084, -3.9858 ] - [ -8.9247, -13.3470, -16.2032, -17.9330, -18.8553, -19.2041, -19.1516, -17.6801, -14.0213, -8.5749 ] - [ 0.4404, -2.6704, -4.6914, -5.9427, -6.6548, -6.9930, -7.0752, -6.5184, -4.9606, -2.8549 ] - [ -4.4788, -8.7195, -11.5131, -13.2609, -14.2565, -14.7162, -14.7987, -13.7884, -10.8698, -6.4384 ] - [ 1.0773, -2.6552, -5.1349, -6.7162, -7.6586, -8.1507, -8.3289, -7.8354, -6.0559, -3.4713 ] - [ 0.8209, -2.5760, -4.8114, -6.2202, -7.0455, -7.4627, -7.5977, -7.0957, -5.4718, -3.1767 ] - [ -10.1461, -14.6752, -17.6504, -19.4980, -20.5305, -20.9788, -21.0131, -19.7245, -16.1696, -10.5692 ] - [ 1.6394, -1.5090, -3.5953, -4.9277, -5.7285, -6.1563, -6.3241, -5.9755, -4.6023, -2.6236 ] - [ -2.7645, -7.0058, -9.8414, -11.6536, -12.7257, -13.2683, -13.4361, -12.6676, -10.0378, -5.8782 ] - [ 2.2265, -1.5301, -4.0559, -5.6961, -6.7043, -7.2648, -7.5102, -7.1895, -5.5795, -3.1323 ] - [ 1.9381, -1.4768, -3.7552, -5.2221, -6.1140, -6.6005, -6.8033, -6.4717, -5.0091, -2.8482 ] - [ -8.3148, -12.8922, -15.9481, -17.8909, -19.0227, -19.5691, -19.6981, -18.6560, -15.3623, -9.9512 ] - [ -11.9198, -15.6449, -18.0552, -19.5080, -20.2603, -20.5037, -20.3840, -18.8131, -15.0187, -9.0660 ] - [ 2.8021, -2.1257, -5.2398, -7.1062, -8.1201, -8.5599, -8.6221, -7.7216, -5.5546, -2.7893 ] - [ -3.3711, -6.9458, -9.3286, -10.8331, -11.6956, -12.0951, -12.1655, -11.2647, -8.6380, -4.6607 ] - [ 1.6254, -2.3141, -4.7806, -6.2385, -7.0137, -7.3353, -7.3629, -6.6094, -4.8359, -2.5145 ] - [ -0.2010, -3.6004, -5.8756, -7.3265, -8.1800, -8.6066, -8.7322, -8.1002, -6.0474, -3.0405 ] - [ 2.5899, -0.0727, -1.7967, -2.8660, -3.4818, -3.7873, -3.8851, -3.5581, -2.5677, -1.2756 ] - [ -4.1503, -7.3197, -9.3475, -10.5535, -11.1771, -11.3945, -11.3328, -10.2599, -7.7766, -4.3434 ] - [ -1.4536, -4.3958, -6.2884, -7.4385, -8.0687, -8.3381, -8.3596, -7.6432, -5.8446, -3.3057 ] - [ 2.8328, 0.8290, -0.4614, -1.2599, -1.7222, -1.9590, -2.0482, -1.8877, -1.3145, -0.5851 ] - [ 3.7000, 0.7822, -1.1978, -2.4990, -3.3139, -3.7823, -4.0052, -3.8465, -2.7674, -1.2198 ] - [ 2.9385, 1.1300, -0.0281, -0.7436, -1.1621, -1.3849, -1.4812, -1.4029, -0.9812, -0.4283 ] - [ 2.7052, 0.8728, -0.3117, -1.0503, -1.4856, -1.7180, -1.8171, -1.7176, -1.2176, -0.5327 ] - [ 2.1664, -2.5383, -5.4657, -7.1799, -8.0749, -8.4270, -8.4295, -7.4662, -5.3505, -2.7203 ] - [ 2.8106, -1.7242, -4.5392, -6.1871, -7.0522, -7.4026, -7.4238, -6.5807, -4.6998, -2.3852 ] - [ 4.4130, 0.3267, -2.2135, -3.7112, -4.5156, -4.8686, -4.9365, -4.3679, -3.0115, -1.4120 ] - [ 3.4378, -0.2687, -2.7092, -4.2546, -5.1727, -5.6569, -5.8462, -5.4965, -4.1260, -2.1611 ] - [ 2.4058, -0.2212, -1.9116, -2.9483, -3.5326, -3.8082, -3.8778, -3.4822, -2.4398, -1.1659 ] - [ -1.9887, -5.4288, -7.6601, -9.0225, -9.7669, -10.0764, -10.0842, -9.1393, -6.7984, -3.6443 ] - [ 4.3982, 2.1643, 0.6904, -0.2538, -0.8326, -1.1627, -1.3269, -1.3204, -0.9010, -0.3619 ] "HF/aTZ": - [ -8.5805, -13.4697, -16.3359, -17.8237, -18.3757, -18.2979, -17.8046, -15.1407, -10.3436, -4.6976 ] - [ -16.1667, -20.4976, -23.1834, -24.6947, -25.3687, -25.4521, -25.1266, -22.8639, -18.1634, -11.4417 ] - [ -24.6760, -29.3817, -32.2907, -33.9203, -34.6346, -34.6959, -34.2967, -31.5941, -25.8300, -17.0305 ] - [ -14.1148, -18.6866, -21.5265, -23.1421, -23.8886, -24.0206, -23.7241, -21.4663, -16.6728, -9.8520 ] - [ -14.5269, -18.3951, -20.8368, -22.2529, -22.9364, -23.1036, -22.9135, -21.2047, -17.4152, -11.6932 ] - [ -1.3504, -6.4291, -9.7380, -11.7804, -12.9295, -13.4583, -13.5637, -12.5623, -9.8718, -6.1490 ] - [ -11.3370, -15.4836, -18.0931, -19.6046, -20.3366, -20.5220, -20.3320, -18.5885, -14.8132, -9.4280 ] - [ -16.9434, -21.5164, -24.3822, -26.0311, -26.8110, -26.9741, -26.7061, -24.5153, -19.7454, -12.6934 ] - [ -2.3749, -6.7338, -9.5901, -11.3676, -12.3773, -12.8481, -12.9468, -12.0539, -9.5175, -5.8016 ] - [ -9.3180, -13.3478, -15.9135, -17.4320, -18.2081, -18.4650, -18.3653, -16.9447, -13.6967, -8.9751 ] - [ -14.7332, -19.3103, -22.2408, -23.9837, -24.8727, -25.1537, -25.0089, -23.1903, -18.9506, -12.5263 ] - [ -8.0375, -12.2655, -14.9795, -16.6076, -17.4627, -17.7743, -17.7107, -16.3270, -13.0423, -8.2567 ] - [ -3.9720, -7.8509, -10.3679, -11.9113, -12.7672, -13.1445, -13.1944, -12.3093, -9.9665, -6.5393 ] - [ -17.4102, -21.2111, -23.6845, -25.1917, -25.9973, -26.2943, -26.2234, -24.7074, -20.6341, -13.5026 ] - [ -1.3755, -5.3473, -7.9618, -9.5743, -10.4598, -10.8282, -10.8376, -9.7394, -7.1162, -3.7615 ] - [ -5.1695, -10.8238, -14.3389, -16.3837, -17.4296, -17.8058, -17.7404, -16.2460, -12.9399, -8.4140 ] - [ -2.9628, -7.6345, -10.6900, -12.5838, -13.6484, -14.1286, -14.2048, -13.1495, -10.3206, -6.3137 ] - [ -17.8180, -22.8618, -26.0874, -28.0000, -28.9639, -29.2464, -29.0467, -26.8634, -21.8535, -14.3425 ] - [ -6.1950, -9.9818, -12.4346, -13.9231, -14.7193, -15.0250, -14.9890, -13.7787, -10.8136, -6.4998 ] - [ -1.9073, -5.6050, -8.0659, -9.6302, -10.5484, -11.0044, -11.1329, -10.4089, -8.0419, -4.3068 ] - [ -9.2625, -13.6429, -16.4553, -18.1401, -19.0191, -19.3301, -19.2486, -17.7652, -14.3163, -9.3589 ] - [ -3.5273, -8.8204, -12.3492, -14.5901, -15.8956, -16.5293, -16.6885, -15.6010, -12.3130, -7.4047 ] - [ -8.9730, -13.4909, -16.4381, -18.2474, -19.2381, -19.6473, -19.6506, -18.3472, -15.0159, -10.0086 ] - [ -6.6757, -10.9146, -13.6911, -15.4050, -16.3488, -16.7399, -16.7411, -15.4616, -12.1600, -7.2952 ] - [ -6.5034, -11.3487, -14.5540, -16.5742, -17.7333, -18.2674, -18.3528, -17.0817, -13.4288, -7.8067 ] - [ 0.0567, -4.5002, -7.5637, -9.5384, -10.7220, -11.3363, -11.5471, -10.8297, -8.2853, -4.4411 ] - [ -6.8423, -11.4078, -14.4199, -16.3043, -17.3681, -17.8381, -17.8843, -16.6001, -13.0800, -7.7486 ] - [ -2.1128, -6.3125, -9.0738, -10.7972, -11.7757, -12.2262, -12.3088, -11.3696, -8.7706, -5.0807 ] - [ -5.9014, -10.9986, -14.3688, -16.4989, -17.7314, -18.3136, -18.4276, -17.1650, -13.4174, -7.6097 ] - [ -10.3588, -14.9787, -18.0542, -19.9610, -20.9992, -21.4044, -21.3587, -19.7358, -15.7737, -10.0621 ] - [ -8.2678, -13.6396, -17.2735, -19.5776, -20.8813, -21.4457, -21.4746, -19.7393, -15.1316, -8.4824 ] - [ -11.5340, -16.6850, -20.0708, -22.1663, -23.3194, -23.7881, -23.7659, -22.0454, -17.6302, -11.0090 ] - [ -5.7824, -10.4521, -13.5312, -15.4548, -16.5420, -17.0302, -17.0964, -15.9174, -12.7235, -8.0456 ] - [ -5.1485, -10.0064, -13.2651, -15.3527, -16.5856, -17.2008, -17.3764, -16.4297, -13.3894, -8.6672 ] - [ -4.2147, -8.9146, -12.1130, -14.1690, -15.3724, -15.9518, -16.0846, -14.9958, -11.8314, -7.2729 ] - [ -15.3019, -20.6314, -23.9595, -25.8652, -26.7714, -26.9840, -26.7230, -24.4598, -19.5784, -12.4692 ] - [ -18.6643, -23.1452, -25.7313, -27.0257, -27.4387, -27.2523, -26.6635, -23.6924, -18.1174, -10.3952 ] - [ -29.5592, -34.6312, -37.2938, -38.3435, -38.3240, -37.6061, -36.4426, -31.7496, -23.7993, -13.3633 ] - [ -8.0867, -12.3059, -14.9683, -16.5285, -17.3125, -17.5568, -17.4325, -15.9104, -12.4814, -7.5458 ] - [ -6.5049, -10.5983, -13.1880, -14.7145, -15.4948, -15.7581, -15.6693, -14.3097, -11.1992, -6.7594 ] - [ -3.4958, -7.3659, -9.8493, -11.3536, -12.1723, -12.5171, -12.5390, -11.5921, -9.1669, -5.6176 ] - [ -6.8359, -10.7340, -13.2028, -14.6604, -15.4077, -15.6624, -15.5812, -14.2840, -11.2665, -6.8390 ] - [ -16.4571, -21.6449, -24.8794, -26.7321, -27.6064, -27.7920, -27.4995, -25.0984, -19.8811, -12.1471 ] - [ -13.4929, -17.9023, -20.6136, -22.1377, -22.8299, -22.9421, -22.6555, -20.5482, -16.1191, -9.7328 ] - [ -8.9463, -13.4755, -16.3960, -18.1658, -19.1138, -19.4800, -19.4405, -18.0057, -14.4204, -8.9351 ] - [ -16.3547, -20.1355, -22.4558, -23.7518, -24.3270, -24.3975, -24.1195, -22.1789, -18.0235, -11.5543 ] - [ -31.5828, -36.4831, -39.0985, -40.1797, -40.2364, -39.6154, -38.5531, -34.1077, -26.2740, -15.4011 ] - [ -4.1227, -7.2748, -9.2640, -10.4393, -11.0505, -11.2758, -11.2411, -10.3376, -8.2242, -5.2063 ] - [ -7.1174, -10.6951, -12.9285, -14.2149, -14.8389, -15.0060, -14.8646, -13.4989, -10.5553, -6.4333 ] - [ -6.2879, -10.9562, -13.8584, -15.5307, -16.3554, -16.6034, -16.4661, -14.9029, -11.5704, -7.0284 ] - [ -15.7475, -20.9627, -24.1262, -25.8648, -26.6138, -26.6777, -26.2711, -23.5642, -17.9779, -10.0506 ] - [ -13.4089, -18.3003, -21.4109, -23.2595, -24.2105, -24.5234, -24.3867, -22.4938, -17.9805, -11.0078 ] - [ -5.6192, -9.4469, -11.8815, -13.3261, -14.0712, -14.3283, -14.2517, -12.9823, -10.0777, -6.0133 ] - [ -4.0335, -8.3775, -11.2385, -13.0304, -14.0515, -14.5206, -14.5997, -13.5476, -10.5833, -6.1520 ] - [ -4.0519, -8.0067, -10.5932, -12.1947, -13.0886, -13.4789, -13.5165, -12.4821, -9.7368, -5.7230 ] - [ -11.9024, -16.2289, -19.0524, -20.7754, -21.7002, -22.0524, -21.9994, -20.4861, -16.6449, -10.5713 ] - [ -4.6341, -9.1790, -12.0601, -13.7741, -14.6771, -15.0234, -14.9943, -13.7633, -10.8783, -6.7888 ] - [ -13.0154, -17.1388, -19.7542, -21.2868, -22.0449, -22.2555, -22.0854, -20.3518, -16.4071, -10.4087 ] - [ -10.8423, -14.8743, -17.4388, -18.9509, -19.7129, -19.9473, -19.8169, -18.2603, -14.6753, -9.2814 ] - [ -11.9243, -15.5561, -17.8525, -19.1919, -19.8504, -20.0303, -19.8790, -18.3562, -14.8682, -9.4780 ] - [ -0.0313, -2.9962, -4.9058, -6.0740, -6.7264, -7.0239, -7.0805, -6.5022, -4.9537, -2.8414 ] - [ -0.9309, -3.9281, -5.8398, -6.9966, -7.6325, -7.9125, -7.9529, -7.3412, -5.7579, -3.5054 ] - [ -4.8416, -9.2832, -12.1616, -13.9188, -14.8797, -15.2818, -15.2979, -14.1099, -11.0619, -6.5903 ] - [ -8.0596, -11.4993, -13.7213, -15.0681, -15.7907, -16.0724, -16.0461, -14.9463, -12.1119, -7.5817 ] - [ -0.6839, -4.4347, -6.8968, -8.4414, -9.3382, -9.7817, -9.9115, -9.2867, -7.3148, -4.3417 ] - [ -8.9484, -13.0802, -15.7272, -17.3165, -18.1473, -18.4356, -18.3407, -16.7905, -13.0449, -7.3830 ] - [ -0.3032, -3.7747, -6.0155, -7.3918, -8.1660, -8.5253, -8.6022, -7.9490, -6.1346, -3.5531 ] - [ -0.7471, -3.9394, -6.0165, -7.3076, -8.0484, -8.4072, -8.5038, -7.9588, -6.3146, -3.8506 ] - [ 0.5476, -2.5569, -4.5868, -5.8618, -6.6097, -6.9925, -7.1252, -6.7290, -5.3569, -3.2770 ] - [ -1.2537, -4.2596, -6.2201, -7.4434, -8.1499, -8.4959, -8.5932, -8.0811, -6.4769, -3.9744 ] - [ -9.2534, -13.6277, -16.4454, -18.1403, -19.0275, -19.3397, -19.2501, -17.6840, -13.9707, -8.5348 ] - [ 0.1252, -2.9387, -4.9109, -6.1145, -6.7833, -7.0848, -7.1381, -6.5371, -4.9657, -2.8526 ] - [ -4.8091, -9.0053, -11.7584, -13.4656, -14.4197, -14.8379, -14.8812, -13.7853, -10.8303, -6.4059 ] - [ 0.7308, -2.9580, -5.3943, -6.9326, -7.8338, -8.2885, -8.4344, -7.8814, -6.0767, -3.4795 ] - [ 0.5021, -2.8516, -5.0432, -6.4089, -7.1941, -7.5760, -7.6820, -7.1315, -5.4881, -3.1809 ] - [ -10.5166, -14.9976, -17.9313, -19.7395, -20.7323, -21.1406, -21.1365, -19.7581, -16.1556, -10.5519 ] - [ 1.4672, -1.6828, -3.7646, -5.0827, -5.8607, -6.2617, -6.4033, -6.0015, -4.6026, -2.6183 ] - [ -2.8586, -7.0928, -9.9293, -11.7438, -12.8143, -13.3482, -13.5006, -12.6760, -10.0045, -5.8453 ] - [ 2.0364, -1.7160, -4.2387, -5.8706, -6.8629, -7.4016, -7.6228, -7.2431, -5.5960, -3.1363 ] - [ 1.7479, -1.6660, -3.9399, -5.3939, -6.2647, -6.7254, -6.9021, -6.5142, -5.0204, -2.8495 ] - [ -8.4162, -12.9797, -16.0332, -17.9786, -19.1121, -19.6553, -19.7748, -18.6863, -15.3481, -9.9276 ] - [ -12.6309, -16.2116, -18.4887, -19.8283, -20.4900, -20.6637, -20.4913, -18.8245, -14.9845, -9.0630 ] - [ 2.6376, -2.2088, -5.2667, -7.0960, -8.0897, -8.5232, -8.5886, -7.7127, -5.5592, -2.7934 ] - [ -3.6441, -7.1143, -9.4139, -10.8546, -11.6693, -12.0332, -12.0774, -11.1391, -8.5307, -4.5980 ] - [ 1.7194, -2.1684, -4.6073, -6.0566, -6.8370, -7.1715, -7.2146, -6.4992, -4.7558, -2.4737 ] - [ -0.5838, -3.8709, -6.0586, -7.4438, -8.2486, -8.6391, -8.7378, -8.0659, -6.0221, -3.0310 ] - [ 2.5580, -0.0443, -1.7310, -2.7802, -3.3893, -3.6978, -3.8046, -3.5115, -2.5498, -1.2727 ] - [ -4.5068, -7.5622, -9.5042, -10.6479, -11.2262, -11.4102, -11.3238, -10.2183, -7.7498, -4.3357 ] - [ -1.5539, -4.4106, -6.2477, -7.3626, -7.9712, -8.2290, -8.2468, -7.5491, -5.7914, -3.2915 ] - [ 2.8200, 0.8475, -0.4239, -1.2140, -1.6766, -1.9191, -2.0164, -1.8772, -1.3134, -0.5832 ] - [ 3.4391, 0.6090, -1.3075, -2.5624, -3.3429, -3.7864, -3.9928, -3.8247, -2.7676, -1.2195 ] - [ 3.0483, 1.2478, 0.0845, -0.6446, -1.0803, -1.3201, -1.4312, -1.3792, -0.9712, -0.4256 ] - [ 2.8113, 0.9889, -0.1986, -0.9489, -1.4003, -1.6494, -1.7635, -1.6910, -1.2043, -0.5275 ] - [ 2.2061, -2.4397, -5.3285, -7.0222, -7.9125, -8.2712, -8.2862, -7.3614, -5.2757, -2.6793 ] - [ 2.8124, -1.6668, -4.4456, -6.0739, -6.9331, -7.2868, -7.3158, -6.4967, -4.6347, -2.3473 ] - [ 4.3566, 0.3268, -2.1780, -3.6591, -4.4612, -4.8205, -4.8978, -4.3503, -3.0013, -1.4055 ] - [ 3.3956, -0.2707, -2.6775, -4.1983, -5.1016, -5.5793, -5.7680, -5.4304, -4.0777, -2.1338 ] - [ 2.1850, -0.3842, -2.0222, -3.0153, -3.5669, -3.8207, -3.8780, -3.4747, -2.4339, -1.1622 ] - [ -2.3960, -5.7733, -7.9448, -9.2491, -9.9382, -10.1981, -10.1642, -9.1486, -6.7919, -3.6384 ] - [ 4.2767, 2.0691, 0.6228, -0.2978, -0.8590, -1.1777, -1.3354, -1.3219, -0.8985, -0.3603 ] "HF/haTZ": - [ -8.5734, ~, ~, ~, -18.3718, ~, ~, ~, ~, -4.7034 ] - [ -16.1436, ~, ~, ~, -25.3516, ~, ~, ~, ~, -11.4388 ] - [ -24.6650, ~, ~, ~, -34.6262, ~, ~, ~, ~, -17.0300 ] - [ -14.0850, ~, ~, ~, -23.8679, ~, ~, ~, ~, -9.8571 ] - [ -14.5180, ~, ~, ~, -22.9293, ~, ~, ~, ~, -11.6855 ] - [ -1.3142, ~, ~, ~, -12.9038, ~, ~, ~, ~, -6.1452 ] - [ -11.3308, ~, ~, ~, -20.3295, ~, ~, ~, ~, -9.4288 ] - [ -16.9420, ~, ~, ~, -26.8084, ~, ~, ~, ~, -12.6966 ] - [ -2.3562, ~, ~, ~, -12.3613, ~, ~, ~, ~, -5.7978 ] - [ -9.3004, ~, ~, ~, -18.1929, ~, ~, ~, ~, -8.9734 ] - [ -14.7192, ~, ~, ~, -24.8574, ~, ~, ~, ~, -12.5244 ] - [ -8.0195, ~, ~, ~, -17.4463, ~, ~, ~, ~, -8.2519 ] - [ -3.9485, ~, ~, ~, -12.7485, ~, ~, ~, ~, -6.5378 ] - [ -17.3945, ~, ~, ~, -25.9900, ~, ~, ~, ~, -13.5048 ] - [ -1.3552, ~, ~, ~, -10.4603, ~, ~, ~, ~, -3.7587 ] - [ -5.1412, ~, ~, ~, -17.4153, ~, ~, ~, ~, -8.4098 ] - [ -2.9433, ~, ~, ~, -13.6261, ~, ~, ~, ~, -6.3112 ] - [ -17.8091, ~, ~, ~, -28.9591, ~, ~, ~, ~, -14.3455 ] - [ -6.1787, ~, ~, ~, -14.7026, ~, ~, ~, ~, -6.4952 ] - [ -1.8943, ~, ~, ~, -10.5362, ~, ~, ~, ~, -4.2991 ] - [ -9.2567, ~, ~, ~, -19.0129, ~, ~, ~, ~, -9.3578 ] - [ -3.5118, ~, ~, ~, -15.8786, ~, ~, ~, ~, -7.4036 ] - [ -8.9628, ~, ~, ~, -19.2277, ~, ~, ~, ~, -10.0058 ] - [ -6.6659, ~, ~, ~, -16.3340, ~, ~, ~, ~, -7.2947 ] - [ -6.4988, ~, ~, ~, -17.7210, ~, ~, ~, ~, -7.8096 ] - [ 0.0742, ~, ~, ~, -10.7026, ~, ~, ~, ~, -4.4371 ] - [ -6.8322, ~, ~, ~, -17.3509, ~, ~, ~, ~, -7.7462 ] - [ -2.0947, ~, ~, ~, -11.7572, ~, ~, ~, ~, -5.0764 ] - [ -5.9005, ~, ~, ~, -17.7241, ~, ~, ~, ~, -7.6190 ] - [ -10.3370, ~, ~, ~, -20.9831, ~, ~, ~, ~, -10.0608 ] - [ -8.2458, ~, ~, ~, -20.8640, ~, ~, ~, ~, -8.4768 ] - [ -11.5274, ~, ~, ~, -23.3143, ~, ~, ~, ~, -11.0144 ] - [ -5.7822, ~, ~, ~, -16.5401, ~, ~, ~, ~, -8.0478 ] - [ -5.1480, ~, ~, ~, -16.5833, ~, ~, ~, ~, -8.6680 ] - [ -4.2106, ~, ~, ~, -15.3573, ~, ~, ~, ~, -7.2745 ] - [ -15.2966, ~, ~, ~, -26.7721, ~, ~, ~, ~, -12.4862 ] - [ -18.6556, ~, ~, ~, -27.4254, ~, ~, ~, ~, -10.3943 ] - [ -29.5420, ~, ~, ~, -38.3016, ~, ~, ~, ~, -13.3763 ] - [ -8.0844, ~, ~, ~, -17.3075, ~, ~, ~, ~, -7.5482 ] - [ -6.5027, ~, ~, ~, -15.4909, ~, ~, ~, ~, -6.7621 ] - [ -3.4942, ~, ~, ~, -12.1733, ~, ~, ~, ~, -5.6217 ] - [ -6.8322, ~, ~, ~, -15.4038, ~, ~, ~, ~, -6.8403 ] - [ -16.4543, ~, ~, ~, -27.5990, ~, ~, ~, ~, -12.1476 ] - [ -13.4921, ~, ~, ~, -22.8278, ~, ~, ~, ~, -9.7330 ] - [ -8.9425, ~, ~, ~, -19.1092, ~, ~, ~, ~, -8.9335 ] - [ -16.3485, ~, ~, ~, -24.3197, ~, ~, ~, ~, -11.5526 ] - [ -31.6058, ~, ~, ~, -40.2544, ~, ~, ~, ~, -15.4319 ] - [ -4.1064, ~, ~, ~, -11.0454, ~, ~, ~, ~, -5.2212 ] - [ -7.0914, ~, ~, ~, -14.8198, ~, ~, ~, ~, -6.4506 ] - [ -6.2788, ~, ~, ~, -16.3541, ~, ~, ~, ~, -7.0529 ] - [ -15.7389, ~, ~, ~, -26.6031, ~, ~, ~, ~, -10.0543 ] - [ -13.4011, ~, ~, ~, -24.2041, ~, ~, ~, ~, -11.0132 ] - [ -5.6087, ~, ~, ~, -14.0617, ~, ~, ~, ~, -6.0361 ] - [ -4.0393, ~, ~, ~, -14.0508, ~, ~, ~, ~, -6.1616 ] - [ -4.0420, ~, ~, ~, -13.0787, ~, ~, ~, ~, -5.7446 ] - [ -11.8921, ~, ~, ~, -21.7000, ~, ~, ~, ~, -10.5618 ] - [ -4.6295, ~, ~, ~, -14.6841, ~, ~, ~, ~, -6.7937 ] - [ -13.0159, ~, ~, ~, -22.0412, ~, ~, ~, ~, -10.4062 ] - [ -10.8410, ~, ~, ~, -19.7072, ~, ~, ~, ~, -9.2779 ] - [ -11.9254, ~, ~, ~, -19.8497, ~, ~, ~, ~, -9.4746 ] - [ -0.0093, ~, ~, ~, -6.7182, ~, ~, ~, ~, -2.8443 ] - [ -0.9251, ~, ~, ~, -7.6347, ~, ~, ~, ~, -3.5124 ] - [ -4.8323, ~, ~, ~, -14.8741, ~, ~, ~, ~, -6.5864 ] - [ -8.0503, ~, ~, ~, -15.7872, ~, ~, ~, ~, -7.5779 ] - [ -0.6625, ~, ~, ~, -9.3214, ~, ~, ~, ~, -4.3347 ] - [ -8.9545, ~, ~, ~, -18.1449, ~, ~, ~, ~, -7.3813 ] - [ -0.2956, ~, ~, ~, -8.1665, ~, ~, ~, ~, -3.5531 ] - [ -0.7348, ~, ~, ~, -8.0435, ~, ~, ~, ~, -3.8558 ] - [ 0.5562, ~, ~, ~, -6.6141, ~, ~, ~, ~, -3.2818 ] - [ -1.2446, ~, ~, ~, -8.1507, ~, ~, ~, ~, -3.9792 ] - [ -9.2506, ~, ~, ~, -19.0236, ~, ~, ~, ~, -8.5355 ] - [ 0.1340, ~, ~, ~, -6.7802, ~, ~, ~, ~, -2.8581 ] - [ -4.8035, ~, ~, ~, -14.4149, ~, ~, ~, ~, -6.4050 ] - [ 0.7512, ~, ~, ~, -7.8165, ~, ~, ~, ~, -3.4755 ] - [ 0.5084, ~, ~, ~, -7.1924, ~, ~, ~, ~, -3.1848 ] - [ -10.5112, ~, ~, ~, -20.7268, ~, ~, ~, ~, -10.5499 ] - [ 1.4715, ~, ~, ~, -5.8552, ~, ~, ~, ~, -2.6236 ] - [ -2.8560, ~, ~, ~, -12.8104, ~, ~, ~, ~, -5.8442 ] - [ 2.0475, ~, ~, ~, -6.8484, ~, ~, ~, ~, -3.1331 ] - [ 1.7479, ~, ~, ~, -6.2616, ~, ~, ~, ~, -2.8537 ] - [ -8.4142, ~, ~, ~, -19.1090, ~, ~, ~, ~, -9.9254 ] - [ -12.6318, ~, ~, ~, -20.4885, ~, ~, ~, ~, -9.0625 ] - [ 2.6496, ~, ~, ~, -8.0913, ~, ~, ~, ~, -2.7928 ] - [ -3.6652, ~, ~, ~, -11.6822, ~, ~, ~, ~, -4.5983 ] - [ 1.7212, ~, ~, ~, -6.8436, ~, ~, ~, ~, -2.4729 ] - [ -0.5885, ~, ~, ~, -8.2507, ~, ~, ~, ~, -3.0320 ] - [ 2.5702, ~, ~, ~, -3.3913, ~, ~, ~, ~, -1.2734 ] - [ -4.5044, ~, ~, ~, -11.2261, ~, ~, ~, ~, -4.3350 ] - [ -1.5513, ~, ~, ~, -7.9795, ~, ~, ~, ~, -3.2901 ] - [ 2.8318, ~, ~, ~, -1.6712, ~, ~, ~, ~, -0.5806 ] - [ 3.4524, ~, ~, ~, -3.3329, ~, ~, ~, ~, -1.2145 ] - [ 3.0519, ~, ~, ~, -1.0840, ~, ~, ~, ~, -0.4238 ] - [ 2.8173, ~, ~, ~, -1.4001, ~, ~, ~, ~, -0.5255 ] - [ 2.2122, ~, ~, ~, -7.9158, ~, ~, ~, ~, -2.6789 ] - [ 2.8182, ~, ~, ~, -6.9362, ~, ~, ~, ~, -2.3469 ] - [ 4.3657, ~, ~, ~, -4.4632, ~, ~, ~, ~, -1.4075 ] - [ 3.4053, ~, ~, ~, -5.0946, ~, ~, ~, ~, -2.1329 ] - [ 2.1918, ~, ~, ~, -3.5653, ~, ~, ~, ~, -1.1635 ] - [ -2.3946, ~, ~, ~, -9.9373, ~, ~, ~, ~, -3.6399 ] - [ 4.2836, ~, ~, ~, -0.8454, ~, ~, ~, ~, -0.3589 ] "HF/aQZ": - [ -8.7121, -13.5752, -16.4260, -17.9037, -18.4480, -18.3647, -17.8684, -15.2045, -10.3838, -4.6931 ] - [ -16.2546, -20.5693, -23.2443, -24.7496, -25.4219, -25.5060, -25.1815, -22.9096, -18.1764, -11.4303 ] - [ -24.7818, -29.4648, -32.3580, -33.9763, -34.6837, -34.7422, -34.3434, -31.6415, -25.8481, -17.0200 ] - [ -14.2384, -18.7907, -21.6161, -23.2202, -23.9584, -24.0857, -23.7871, -21.5224, -16.6932, -9.8416 ] - [ -14.6162, -18.4663, -20.8962, -22.3071, -22.9899, -23.1575, -22.9662, -21.2392, -17.4209, -11.6839 ] - [ -1.3949, -6.4685, -9.7801, -11.8260, -12.9749, -13.4991, -13.5970, -12.5739, -9.8655, -6.1393 ] - [ -11.3772, -15.5123, -18.1155, -19.6257, -20.3595, -20.5478, -20.3593, -18.6072, -14.8105, -9.4140 ] - [ -17.0082, -21.5645, -24.4185, -26.0597, -26.8362, -26.9994, -26.7334, -24.5424, -19.7486, -12.6815 ] - [ -2.4174, -6.7644, -9.6154, -11.3933, -12.4064, -12.8799, -12.9786, -12.0714, -9.5142, -5.7910 ] - [ -9.3482, -13.3706, -15.9348, -17.4556, -18.2348, -18.4933, -18.3925, -16.9588, -13.6944, -8.9627 ] - [ -14.7810, -19.3447, -22.2673, -24.0075, -24.8974, -25.1808, -25.0377, -23.2120, -18.9523, -12.5154 ] - [ -8.0766, -12.2952, -15.0059, -16.6350, -17.4929, -17.8066, -17.7428, -16.3472, -13.0449, -8.2481 ] - [ -4.0020, -7.8708, -10.3859, -11.9329, -12.7934, -13.1729, -13.2216, -12.3231, -9.9658, -6.5291 ] - [ -17.4811, -21.2764, -23.7484, -25.2546, -26.0569, -26.3475, -26.2678, -24.7249, -20.6286, -13.4878 ] - [ -1.4742, -5.4397, -8.0463, -9.6479, -10.5201, -10.8746, -10.8708, -9.7467, -7.1083, -3.7505 ] - [ -5.2556, -10.9076, -14.4254, -16.4697, -17.5086, -17.8722, -17.7922, -16.2645, -12.9342, -8.4069 ] - [ -2.9827, -7.6428, -10.6923, -12.5856, -13.6537, -14.1393, -14.2205, -13.1694, -10.3337, -6.3170 ] - [ -17.8702, -22.8987, -26.1131, -28.0172, -28.9760, -29.2570, -29.0587, -26.8815, -21.8639, -14.3398 ] - [ -6.2217, -9.9944, -12.4378, -13.9225, -14.7195, -15.0276, -14.9935, -13.7808, -10.8092, -6.4947 ] - [ -1.9458, -5.6293, -8.0825, -9.6442, -10.5619, -11.0172, -11.1438, -10.4106, -8.0362, -4.3000 ] - [ -9.2672, -13.6380, -16.4440, -18.1268, -19.0080, -19.3237, -19.2471, -17.7693, -14.3159, -9.3526 ] - [ -3.5620, -8.8397, -12.3549, -14.5871, -15.8894, -16.5238, -16.6853, -15.5987, -12.3032, -7.3913 ] - [ -8.9819, -13.4900, -16.4312, -18.2395, -19.2331, -19.6468, -19.6541, -18.3530, -15.0175, -10.0047 ] - [ -6.7095, -10.9342, -13.6985, -15.4047, -16.3459, -16.7381, -16.7417, -15.4640, -12.1584, -7.2893 ] - [ -6.5723, -11.4054, -14.5966, -16.6025, -17.7497, -18.2765, -18.3585, -17.0865, -13.4267, -7.7988 ] - [ 0.0081, -4.5332, -7.5832, -9.5489, -10.7286, -11.3423, -11.5535, -10.8332, -8.2834, -4.4361 ] - [ -6.8941, -11.4458, -14.4438, -16.3161, -17.3721, -17.8390, -17.8854, -16.6029, -13.0774, -7.7415 ] - [ -2.1562, -6.3429, -9.0930, -10.8093, -11.7850, -12.2353, -12.3182, -11.3766, -8.7724, -5.0791 ] - [ -5.9894, -11.0761, -14.4334, -16.5482, -17.7661, -18.3369, -18.4439, -17.1746, -13.4173, -7.6012 ] - [ -10.3829, -14.9998, -18.0770, -19.9864, -21.0258, -21.4299, -21.3810, -19.7454, -15.7732, -10.0552 ] - [ -8.3163, -13.6736, -17.3003, -19.6019, -20.9047, -21.4674, -21.4930, -19.7426, -15.1235, -8.4734 ] - [ -11.5617, -16.6979, -20.0718, -22.1581, -23.3049, -23.7707, -23.7491, -22.0390, -17.6280, -11.0060 ] - [ -5.7769, -10.4373, -13.5091, -15.4278, -16.5136, -17.0035, -17.0735, -15.9040, -12.7144, -8.0397 ] - [ -5.1478, -9.9968, -13.2484, -15.3318, -16.5641, -17.1814, -17.3602, -16.4192, -13.3818, -8.6620 ] - [ -4.1989, -8.8914, -12.0892, -14.1490, -15.3572, -15.9409, -16.0764, -14.9899, -11.8269, -7.2644 ] - [ -15.3734, -20.6968, -24.0280, -25.9376, -26.8428, -27.0481, -26.7751, -24.4734, -19.5655, -12.4580 ] - [ -18.7862, -23.2401, -25.8093, -27.0915, -27.4950, -27.3020, -26.7098, -23.7401, -18.1485, -10.3948 ] - [ -29.7843, -34.8063, -37.4364, -38.4654, -38.4312, -37.7010, -36.5266, -31.8150, -23.8581, -13.3720 ] - [ -8.1665, -12.3701, -15.0228, -16.5788, -17.3622, -17.6068, -17.4813, -15.9420, -12.4860, -7.5408 ] - [ -6.5764, -10.6556, -13.2373, -14.7613, -15.5419, -15.8055, -15.7150, -14.3376, -11.2037, -6.7562 ] - [ -3.5687, -7.4258, -9.9026, -11.4052, -12.2237, -12.5668, -12.5843, -11.6143, -9.1651, -5.6112 ] - [ -6.9319, -10.8127, -13.2706, -14.7232, -15.4686, -15.7212, -15.6356, -14.3142, -11.2683, -6.8318 ] - [ -16.5562, -21.7259, -24.9454, -26.7860, -27.6518, -27.8328, -27.5384, -25.1306, -19.8848, -12.1340 ] - [ -13.5783, -17.9678, -20.6650, -22.1791, -22.8653, -22.9749, -22.6880, -20.5764, -16.1219, -9.7198 ] - [ -9.0341, -13.5471, -16.4548, -18.2163, -19.1603, -19.5252, -19.4846, -18.0354, -14.4198, -8.9214 ] - [ -16.4632, -20.2249, -22.5297, -23.8143, -24.3826, -24.4502, -24.1712, -22.2195, -18.0298, -11.5395 ] - [ -31.7488, -36.5975, -39.1789, -40.2378, -40.2790, -39.6463, -38.5750, -34.1220, -26.2919, -15.3889 ] - [ -4.1802, -7.3238, -9.3103, -10.4859, -11.0970, -11.3194, -11.2789, -10.3518, -8.2180, -5.1991 ] - [ -7.1890, -10.7529, -12.9783, -14.2628, -14.8888, -15.0585, -14.9173, -13.5341, -10.5586, -6.4230 ] - [ -6.3508, -11.0201, -13.9239, -15.5927, -16.4081, -16.6433, -16.4927, -14.9024, -11.5584, -7.0210 ] - [ -15.8055, -20.9983, -24.1490, -25.8798, -26.6231, -26.6822, -26.2727, -23.5703, -17.9898, -10.0513 ] - [ -13.4332, -18.3107, -21.4126, -23.2549, -24.2017, -24.5135, -24.3789, -22.4969, -17.9804, -10.9988 ] - [ -5.6177, -9.4381, -11.8691, -13.3144, -14.0639, -14.3269, -14.2554, -12.9893, -10.0761, -6.0044 ] - [ -4.0353, -8.3681, -11.2207, -13.0074, -14.0272, -14.4987, -14.5827, -13.5443, -10.5844, -6.1513 ] - [ -4.0364, -7.9821, -10.5624, -12.1612, -13.0566, -13.4517, -13.4956, -12.4753, -9.7338, -5.7185 ] - [ -11.9900, -16.3020, -19.1171, -20.8361, -21.7579, -22.1055, -22.0455, -20.5056, -16.6412, -10.5665 ] - [ -4.7162, -9.2611, -12.1370, -13.8401, -14.7291, -15.0614, -15.0202, -13.7683, -10.8751, -6.7898 ] - [ -13.0633, -17.1709, -19.7763, -21.3050, -22.0642, -22.2777, -22.1096, -20.3660, -16.3990, -10.3938 ] - [ -10.8845, -14.9018, -17.4580, -18.9681, -19.7324, -19.9697, -19.8402, -18.2712, -14.6672, -9.2692 ] - [ -11.9910, -15.6071, -17.8948, -19.2320, -19.8916, -20.0721, -19.9184, -18.3743, -14.8611, -9.4609 ] - [ -0.0800, -3.0439, -4.9553, -6.1243, -6.7741, -7.0657, -7.1147, -6.5163, -4.9543, -2.8406 ] - [ -0.9790, -3.9740, -5.8831, -7.0344, -7.6628, -7.9348, -7.9682, -7.3449, -5.7571, -3.5055 ] - [ -4.9033, -9.3339, -12.2066, -13.9617, -14.9211, -15.3201, -15.3306, -14.1207, -11.0555, -6.5822 ] - [ -8.1173, -11.5458, -13.7639, -15.1115, -15.8353, -16.1157, -16.0843, -14.9613, -12.1058, -7.5699 ] - [ -0.7207, -4.4693, -6.9330, -8.4786, -9.3733, -9.8115, -9.9345, -9.2927, -7.3113, -4.3392 ] - [ -9.0261, -13.1353, -15.7664, -17.3453, -18.1715, -18.4600, -18.3677, -16.8189, -13.0500, -7.3735 ] - [ -0.3500, -3.8190, -6.0604, -7.4358, -8.2060, -8.5583, -8.6270, -7.9548, -6.1305, -3.5506 ] - [ -0.7823, -3.9757, -6.0544, -7.3440, -8.0800, -8.4318, -8.5211, -7.9618, -6.3109, -3.8486 ] - [ 0.5071, -2.5988, -4.6291, -5.9007, -6.6420, -7.0166, -7.1415, -6.7303, -5.3500, -3.2745 ] - [ -1.3008, -4.3067, -6.2672, -7.4873, -8.1871, -8.5246, -8.6133, -8.0837, -6.4697, -3.9708 ] - [ -9.2540, -13.6190, -16.4307, -18.1233, -19.0124, -19.3293, -19.2449, -17.6842, -13.9651, -8.5239 ] - [ 0.1264, -2.9390, -4.9168, -6.1264, -6.7990, -7.1015, -7.1537, -6.5456, -4.9663, -2.8503 ] - [ -4.8128, -9.0004, -11.7492, -13.4569, -14.4150, -14.8382, -14.8850, -13.7881, -10.8265, -6.3976 ] - [ 0.7263, -2.9591, -5.3973, -6.9401, -7.8453, -8.3018, -8.4476, -7.8884, -6.0768, -3.4761 ] - [ 0.4958, -2.8567, -5.0517, -6.4219, -7.2100, -7.5924, -7.6969, -7.1385, -5.4875, -3.1775 ] - [ -10.5270, -14.9983, -17.9260, -19.7327, -20.7279, -21.1406, -21.1402, -19.7624, -16.1533, -10.5442 ] - [ 1.4831, -1.6644, -3.7492, -5.0732, -5.8574, -6.2630, -6.4073, -6.0063, -4.6048, -2.6174 ] - [ -2.8480, -7.0735, -9.9047, -11.7180, -12.7911, -13.3296, -13.4869, -12.6688, -9.9992, -5.8408 ] - [ 2.0510, -1.6958, -4.2179, -5.8534, -6.8512, -7.3949, -7.6195, -7.2427, -5.5962, -3.1343 ] - [ 1.7628, -1.6469, -3.9220, -5.3809, -6.2572, -6.7225, -6.9019, -6.5155, -5.0208, -2.8472 ] - [ -8.4120, -12.9665, -16.0138, -17.9562, -19.0903, -19.6369, -19.7607, -18.6792, -15.3426, -9.9240 ] - [ -12.6996, -16.2641, -18.5298, -19.8628, -20.5228, -20.6982, -20.5280, -18.8558, -14.9876, -9.0512 ] - [ 2.5708, -2.2743, -5.3258, -7.1442, -8.1256, -8.5478, -8.6041, -7.7128, -5.5519, -2.7908 ] - [ -3.6804, -7.1354, -9.4275, -10.8673, -11.6845, -12.0508, -12.0950, -11.1446, -8.5202, -4.5852 ] - [ 1.6661, -2.2150, -4.6444, -6.0830, -6.8532, -7.1793, -7.2159, -6.4900, -4.7431, -2.4673 ] - [ -0.6195, -3.8954, -6.0794, -7.4661, -8.2738, -8.6653, -8.7620, -8.0750, -6.0162, -3.0233 ] - [ 2.5328, -0.0747, -1.7634, -2.8101, -3.4136, -3.7156, -3.8163, -3.5115, -2.5436, -1.2705 ] - [ -4.5420, -7.5926, -9.5354, -10.6819, -11.2617, -11.4439, -11.3528, -10.2281, -7.7446, -4.3279 ] - [ -1.5900, -4.4459, -6.2851, -7.4003, -8.0057, -8.2571, -8.2674, -7.5508, -5.7805, -3.2849 ] - [ 2.7794, 0.8096, -0.4554, -1.2377, -1.6931, -1.9299, -2.0231, -1.8774, -1.3115, -0.5825 ] - [ 3.4060, 0.5782, -1.3404, -2.5969, -3.3760, -3.8150, -4.0152, -3.8313, -2.7643, -1.2167 ] - [ 3.0093, 1.2159, 0.0613, -0.6599, -1.0895, -1.3250, -1.4329, -1.3757, -0.9681, -0.4252 ] - [ 2.7641, 0.9499, -0.2276, -0.9688, -1.4130, -1.6568, -1.7670, -1.6882, -1.2008, -0.5266 ] - [ 2.1589, -2.4847, -5.3665, -7.0502, -7.9301, -8.2799, -8.2880, -7.3520, -5.2628, -2.6729 ] - [ 2.7675, -1.7086, -4.4797, -6.0980, -6.9476, -7.2934, -7.3165, -6.4883, -4.6243, -2.3420 ] - [ 4.2959, 0.2736, -2.2195, -3.6879, -4.4791, -4.8301, -4.9014, -4.3446, -2.9935, -1.4022 ] - [ 3.3898, -0.2746, -2.6801, -4.1994, -5.1011, -5.5774, -5.7649, -5.4246, -4.0701, -2.1298 ] - [ 2.1896, -0.3842, -2.0264, -3.0212, -3.5724, -3.8248, -3.8804, -3.4734, -2.4298, -1.1593 ] - [ -2.3868, -5.7594, -7.9319, -9.2408, -9.9348, -10.1978, -10.1649, -9.1461, -6.7857, -3.6309 ] - [ 4.2842, 2.0729, 0.6236, -0.2987, -0.8606, -1.1794, -1.3367, -1.3225, -0.8977, -0.3598 ] "HF/a5Z": - [ -8.7424, ~, ~, ~, -18.4625, ~, ~, ~, ~, -4.6989 ] - [ -16.2787, ~, ~, ~, -25.4314, ~, ~, ~, ~, -11.4319 ] - [ -24.8135, ~, ~, ~, -34.6998, ~, ~, ~, ~, -17.0229 ] - [ -14.2624, ~, ~, ~, -23.9689, ~, ~, ~, ~, -9.8444 ] - [ -14.6417, ~, ~, ~, -22.9986, ~, ~, ~, ~, -11.6839 ] - [ -1.4095, ~, ~, ~, -12.9751, ~, ~, ~, ~, -6.1380 ] - [ -11.3910, ~, ~, ~, -20.3620, ~, ~, ~, ~, -9.4141 ] - [ -17.0247, ~, ~, ~, -26.8415, ~, ~, ~, ~, -12.6819 ] - [ -2.4329, ~, ~, ~, -12.4085, ~, ~, ~, ~, -5.7909 ] - [ -9.3654, ~, ~, ~, -18.2396, ~, ~, ~, ~, -8.9634 ] - [ -14.8020, ~, ~, ~, -24.9047, ~, ~, ~, ~, -12.5166 ] - [ -8.0945, ~, ~, ~, -17.4981, ~, ~, ~, ~, -8.2489 ] - [ -4.0216, ~, ~, ~, -12.7978, ~, ~, ~, ~, -6.5290 ] - [ -17.4914, ~, ~, ~, -26.0591, ~, ~, ~, ~, -13.4887 ] - [ -1.4779, ~, ~, ~, -10.5199, ~, ~, ~, ~, -3.7509 ] - [ -5.2722, ~, ~, ~, -17.5093, ~, ~, ~, ~, -8.4056 ] - [ -3.0014, ~, ~, ~, -13.6598, ~, ~, ~, ~, -6.3179 ] - [ -17.8964, ~, ~, ~, -28.9862, ~, ~, ~, ~, -14.3407 ] - [ -6.2327, ~, ~, ~, -14.7224, ~, ~, ~, ~, -6.4953 ] - [ -1.9534, ~, ~, ~, -10.5619, ~, ~, ~, ~, -4.2992 ] - [ -9.2809, ~, ~, ~, -19.0101, ~, ~, ~, ~, -9.3522 ] - [ -3.5743, ~, ~, ~, -15.8920, ~, ~, ~, ~, -7.3913 ] - [ -9.0002, ~, ~, ~, -19.2384, ~, ~, ~, ~, -10.0050 ] - [ -6.7268, ~, ~, ~, -16.3529, ~, ~, ~, ~, -7.2910 ] - [ -6.5922, ~, ~, ~, -17.7586, ~, ~, ~, ~, -7.7989 ] - [ -0.0081, ~, ~, ~, -10.7334, ~, ~, ~, ~, -4.4360 ] - [ -6.9125, ~, ~, ~, -17.3799, ~, ~, ~, ~, -7.7421 ] - [ -2.1708, ~, ~, ~, -11.7904, ~, ~, ~, ~, -5.0803 ] - [ -6.0112, ~, ~, ~, -17.7760, ~, ~, ~, ~, -7.6011 ] - [ -10.3890, ~, ~, ~, -21.0263, ~, ~, ~, ~, -10.0550 ] - [ -8.3254, ~, ~, ~, -20.9048, ~, ~, ~, ~, -8.4725 ] - [ -11.5804, ~, ~, ~, -23.3131, ~, ~, ~, ~, -11.0075 ] - [ -5.7856, ~, ~, ~, -16.5150, ~, ~, ~, ~, -8.0400 ] - [ -5.1607, ~, ~, ~, -16.5679, ~, ~, ~, ~, -8.6627 ] - [ -4.2031, ~, ~, ~, -15.3572, ~, ~, ~, ~, -7.2646 ] - [ -15.4013, ~, ~, ~, -26.8459, ~, ~, ~, ~, -12.4564 ] - [ -18.8178, ~, ~, ~, -27.5108, ~, ~, ~, ~, -10.3961 ] - [ -29.8394, ~, ~, ~, -38.4574, ~, ~, ~, ~, -13.3754 ] - [ -8.1859, ~, ~, ~, -17.3673, ~, ~, ~, ~, -7.5400 ] - [ -6.5954, ~, ~, ~, -15.5469, ~, ~, ~, ~, -6.7559 ] - [ -3.5865, ~, ~, ~, -12.2286, ~, ~, ~, ~, -5.6100 ] - [ -6.9515, ~, ~, ~, -15.4740, ~, ~, ~, ~, -6.8313 ] - [ -16.5775, ~, ~, ~, -27.6586, ~, ~, ~, ~, -12.1327 ] - [ -13.6008, ~, ~, ~, -22.8745, ~, ~, ~, ~, -9.7198 ] - [ -9.0522, ~, ~, ~, -19.1654, ~, ~, ~, ~, -8.9196 ] - [ -16.4883, ~, ~, ~, -24.3927, ~, ~, ~, ~, -11.5393 ] - [ -31.7852, ~, ~, ~, -40.2903, ~, ~, ~, ~, -15.3840 ] - [ -4.1948, ~, ~, ~, -11.0999, ~, ~, ~, ~, -5.1976 ] - [ -7.2124, ~, ~, ~, -14.8946, ~, ~, ~, ~, -6.4224 ] - [ -6.3703, ~, ~, ~, -16.4115, ~, ~, ~, ~, -7.0207 ] - [ -15.8386, ~, ~, ~, -26.6379, ~, ~, ~, ~, -10.0521 ] - [ -13.4561, ~, ~, ~, -24.2096, ~, ~, ~, ~, -10.9980 ] - [ -5.6336, ~, ~, ~, -14.0673, ~, ~, ~, ~, -6.0035 ] - [ -4.0490, ~, ~, ~, -14.0338, ~, ~, ~, ~, -6.1523 ] - [ -4.0477, ~, ~, ~, -13.0607, ~, ~, ~, ~, -5.7185 ] - [ -12.0060, ~, ~, ~, -21.7573, ~, ~, ~, ~, -10.5651 ] - [ -4.7290, ~, ~, ~, -14.7322, ~, ~, ~, ~, -6.7912 ] - [ -13.0816, ~, ~, ~, -22.0674, ~, ~, ~, ~, -10.3910 ] - [ -10.9020, ~, ~, ~, -19.7347, ~, ~, ~, ~, -9.2669 ] - [ -12.0086, ~, ~, ~, -19.8939, ~, ~, ~, ~, -9.4586 ] - [ -0.0898, ~, ~, ~, -6.7744, ~, ~, ~, ~, -2.8408 ] - [ -0.9889, ~, ~, ~, -7.6657, ~, ~, ~, ~, -3.5066 ] - [ -4.9178, ~, ~, ~, -14.9226, ~, ~, ~, ~, -6.5809 ] - [ -8.1351, ~, ~, ~, -15.8382, ~, ~, ~, ~, -7.5684 ] - [ -0.7353, ~, ~, ~, -9.3764, ~, ~, ~, ~, -4.3390 ] - [ -9.0543, ~, ~, ~, -18.1820, ~, ~, ~, ~, -7.3730 ] - [ -0.3620, ~, ~, ~, -8.2080, ~, ~, ~, ~, -3.5504 ] - [ -0.7931, ~, ~, ~, -8.0820, ~, ~, ~, ~, -3.8487 ] - [ 0.4976, ~, ~, ~, -6.6440, ~, ~, ~, ~, -3.2740 ] - [ -1.3128, ~, ~, ~, -8.1898, ~, ~, ~, ~, -3.9706 ] - [ -9.2689, ~, ~, ~, -19.0143, ~, ~, ~, ~, -8.5218 ] - [ 0.1165, ~, ~, ~, -6.8011, ~, ~, ~, ~, -2.8507 ] - [ -4.8280, ~, ~, ~, -14.4183, ~, ~, ~, ~, -6.3964 ] - [ 0.7142, ~, ~, ~, -7.8486, ~, ~, ~, ~, -3.4765 ] - [ 0.4855, ~, ~, ~, -7.2125, ~, ~, ~, ~, -3.1778 ] - [ -10.5441, ~, ~, ~, -20.7324, ~, ~, ~, ~, -10.5433 ] - [ 1.4735, ~, ~, ~, -5.8602, ~, ~, ~, ~, -2.6182 ] - [ -2.8587, ~, ~, ~, -12.7938, ~, ~, ~, ~, -5.8405 ] - [ 2.0394, ~, ~, ~, -6.8551, ~, ~, ~, ~, -3.1352 ] - [ 1.7524, ~, ~, ~, -6.2604, ~, ~, ~, ~, -2.8478 ] - [ -8.4242, ~, ~, ~, -19.0943, ~, ~, ~, ~, -9.9239 ] - [ -12.7153, ~, ~, ~, -20.5253, ~, ~, ~, ~, -9.0495 ] - [ 2.5673, ~, ~, ~, -8.1229, ~, ~, ~, ~, -2.7888 ] - [ -3.6969, ~, ~, ~, -11.6844, ~, ~, ~, ~, -4.5822 ] - [ 1.6612, ~, ~, ~, -6.8541, ~, ~, ~, ~, -2.4662 ] - [ -0.6292, ~, ~, ~, -8.2695, ~, ~, ~, ~, -3.0202 ] - [ 2.5277, ~, ~, ~, -3.4123, ~, ~, ~, ~, -1.2692 ] - [ -4.5519, ~, ~, ~, -11.2610, ~, ~, ~, ~, -4.3267 ] - [ -1.5977, ~, ~, ~, -8.0056, ~, ~, ~, ~, -3.2828 ] - [ 2.7773, ~, ~, ~, -1.6934, ~, ~, ~, ~, -0.5821 ] - [ 3.3989, ~, ~, ~, -3.3729, ~, ~, ~, ~, -1.2150 ] - [ 3.0085, ~, ~, ~, -1.0903, ~, ~, ~, ~, -0.4247 ] - [ 2.7625, ~, ~, ~, -1.4142, ~, ~, ~, ~, -0.5262 ] - [ 2.1545, ~, ~, ~, -7.9296, ~, ~, ~, ~, -2.6716 ] - [ 2.7636, ~, ~, ~, -6.9474, ~, ~, ~, ~, -2.3412 ] - [ 4.2948, ~, ~, ~, -4.4778, ~, ~, ~, ~, -1.4007 ] - [ 3.3876, ~, ~, ~, -5.0995, ~, ~, ~, ~, -2.1291 ] - [ 2.1865, ~, ~, ~, -3.5714, ~, ~, ~, ~, -1.1582 ] - [ -2.3953, ~, ~, ~, -9.9358, ~, ~, ~, ~, -3.6297 ] - [ 4.2816, ~, ~, ~, -0.8601, ~, ~, ~, ~, -0.3595 ] # MP2 correlation energies "corr_MP2/aDZ": - [ -2.0894, -2.4873, -2.7282, -2.8391, -2.8485, -2.7825, -2.6635, -2.1471, -1.2691, -0.3288 ] - [ 0.7873, 0.6046, 0.5201, 0.5017, 0.5250, 0.5726, 0.6328, 0.8205, 1.0146, 1.0327 ] - [ -0.5966, -0.8157, -0.9145, -0.9250, -0.8748, -0.7856, -0.6733, -0.2972, 0.2071, 0.6295 ] - [ -2.4821, -2.6014, -2.6011, -2.5154, -2.3730, -2.1960, -2.0009, -1.4093, -0.6537, 0.0203 ] - [ -0.6466, -0.6143, -0.5238, -0.4023, -0.2671, -0.1289, 0.0056, 0.3552, 0.7348, 0.9869 ] - [ -6.7877, -5.9113, -5.1303, -4.4393, -3.8314, -3.2990, -2.8342, -1.7679, -0.7259, 0.0272 ] - [ -1.7501, -1.5452, -1.3082, -1.0617, -0.8208, -0.5943, -0.3871, 0.1055, 0.5637, 0.7953 ] - [ -2.8458, -2.7276, -2.5398, -2.3105, -2.0615, -1.8085, -1.5620, -0.9141, -0.2010, 0.3548 ] - [ -7.7804, -6.9423, -6.1546, -5.4293, -4.7713, -4.1805, -3.6543, -2.4166, -1.1704, -0.1930 ] - [ -2.1801, -1.8534, -1.5213, -1.2025, -0.9073, -0.6409, -0.4047, 0.1328, 0.6060, 0.8119 ] - [ -3.3741, -3.0669, -2.7269, -2.3791, -2.0402, -1.7201, -1.4247, -0.7021, 0.0286, 0.5332 ] - [ -3.4086, -3.0026, -2.5970, -2.2098, -1.8512, -1.5259, -1.2353, -0.5586, 0.0818, 0.4773 ] - [ -3.9844, -3.5519, -3.1180, -2.7040, -2.3210, -1.9738, -1.6635, -0.9379, -0.2297, 0.2534 ] - [ -3.3960, -2.8900, -2.4243, -2.0030, -1.6264, -1.2928, -0.9991, -0.3211, 0.3339, 0.7181 ] - [ -4.7830, -4.0207, -3.3724, -2.8226, -2.3575, -1.9644, -1.6317, -0.9028, -0.2386, 0.1623 ] - [ -3.9814, -3.2702, -2.6504, -2.1175, -1.6632, -1.2781, -0.9523, -0.2430, 0.3925, 0.7244 ] - [ -8.0950, -7.3197, -6.6028, -5.9493, -5.3605, -4.8350, -4.3690, -3.2743, -2.1520, -1.1401 ] - [ -3.6840, -3.3446, -2.9896, -2.6356, -2.2950, -1.9761, -1.6835, -0.9714, -0.2467, 0.2833 ] - [ -4.5750, -4.0400, -3.5448, -3.0956, -2.6947, -2.3413, -2.0330, -1.3348, -0.6514, -0.0936 ] - [ -7.0534, -6.3334, -5.6894, -5.1201, -4.6197, -4.1803, -3.7938, -2.8783, -1.8640, -0.8018 ] - [ -4.9068, -4.2801, -3.7003, -3.1753, -2.7079, -2.2967, -1.9376, -1.1213, -0.3529, 0.1784 ] - [ -11.7221, -10.4687, -9.3043, -8.2369, -7.2692, -6.3995, -5.6234, -3.7847, -1.9043, -0.4070 ] - [ -5.6969, -4.9663, -4.2947, -3.6899, -3.1533, -2.6819, -2.2705, -1.3346, -0.4508, 0.1626 ] - [ -5.8943, -5.3532, -4.8160, -4.3001, -3.8171, -3.3735, -2.9726, -2.0159, -1.0288, -0.1983 ] - [ -9.4468, -8.8817, -8.2733, -7.6468, -7.0230, -6.4177, -5.8423, -4.3502, -2.6197, -0.9289 ] - [ -9.4167, -8.6304, -7.8716, -7.1573, -6.4961, -5.8904, -5.3391, -3.9805, -2.4665, -0.9922 ] - [ -7.6727, -7.1163, -6.5386, -5.9624, -5.4046, -4.8769, -4.3864, -3.1604, -1.8119, -0.5689 ] - [ -5.5997, -4.8568, -4.1698, -3.5467, -2.9898, -2.4979, -2.0669, -1.0886, -0.1909, 0.3668 ] - [ -11.0335, -10.4699, -9.8449, -9.1836, -8.5093, -7.8413, -7.1946, -5.4646, -3.3591, -1.2177 ] - [ -6.0285, -5.0139, -4.1634, -3.4517, -2.8569, -2.3600, -1.9446, -1.0558, -0.2700, 0.2189 ] - [ -8.6023, -7.4190, -6.4151, -5.5638, -4.8413, -4.2265, -3.7014, -2.5215, -1.3377, -0.2999 ] - [ -8.9987, -8.2479, -7.5362, -6.8739, -6.2663, -5.7149, -5.2185, -4.0218, -2.7298, -1.4693 ] - [ -9.4740, -8.4575, -7.5429, -6.7290, -6.0110, -5.3811, -4.8306, -3.5636, -2.2919, -1.1717 ] - [ -10.7910, -9.6285, -8.5866, -7.6610, -6.8445, -6.1279, -5.5008, -4.0524, -2.5897, -1.3120 ] - [ -10.1474, -8.7767, -7.6281, -6.6668, -5.8607, -5.1818, -4.6064, -3.3273, -2.0858, -1.0411 ] - [ -3.5771, -2.9871, -2.4703, -2.0263, -1.6503, -1.3351, -1.0730, -0.5270, -0.0599, 0.2767 ] - [ 0.2168, -0.3604, -0.7841, -1.0761, -1.2608, -1.3617, -1.3990, -1.2821, -0.8477, -0.2413 ] - [ 4.1590, 2.9098, 1.8436, 0.9624, 0.2561, -0.2931, -0.7064, -1.3397, -1.3140, -0.5783 ] - [ -3.5364, -3.2620, -2.9680, -2.6718, -2.3852, -2.1152, -1.8655, -1.2488, -0.5955, -0.0465 ] - [ -3.5897, -3.2771, -2.9552, -2.6396, -2.3401, -2.0621, -1.8082, -1.1915, -0.5490, -0.0257 ] - [ -5.0382, -4.5045, -3.9995, -3.5334, -3.1103, -2.7305, -2.3923, -1.5970, -0.7959, -0.1620 ] - [ -3.1108, -2.8536, -2.5898, -2.3324, -2.0887, -1.8626, -1.6556, -1.1492, -0.6043, -0.1058 ] - [ -3.8958, -3.7930, -3.6238, -3.4114, -3.1745, -2.9273, -2.6796, -1.9912, -1.1432, -0.3055 ] - [ -3.9294, -3.9924, -3.9590, -3.8552, -3.7032, -3.5208, -3.3212, -2.7032, -1.8290, -0.7919 ] - [ -6.6907, -6.1682, -5.6390, -5.1231, -4.6330, -4.1758, -3.7544, -2.7056, -1.5549, -0.5065 ] - [ -2.6272, -2.7740, -2.8129, -2.7744, -2.6829, -2.5571, -2.4109, -1.9352, -1.2490, -0.4373 ] - [ 5.1785, 4.1246, 3.2078, 2.4318, 1.7898, 1.2693, 0.8545, 0.0926, -0.2685, -0.1502 ] - [ -2.8624, -2.5502, -2.2461, -1.9611, -1.7006, -1.4664, -1.2585, -0.7757, -0.3057, 0.0374 ] - [ -1.6803, -1.6902, -1.6339, -1.5380, -1.4211, -1.2953, -1.1685, -0.8239, -0.4225, -0.0549 ] - [ -2.8789, -2.3192, -1.8443, -1.4475, -1.1193, -0.8498, -0.6291, -0.1756, 0.1913, 0.3624 ] - [ -2.9253, -2.9726, -2.9536, -2.8780, -2.7582, -2.6065, -2.4341, -1.8789, -1.0961, -0.2975 ] - [ -5.5159, -5.1270, -4.7238, -4.3187, -3.9223, -3.5429, -3.1862, -2.2779, -1.2680, -0.3428 ] - [ -3.0135, -2.6031, -2.2296, -1.8946, -1.5983, -1.3390, -1.1142, -0.6130, -0.1599, 0.1402 ] - [ -7.1454, -6.2690, -5.4880, -4.7971, -4.1900, -3.6595, -3.1980, -2.1517, -1.1455, -0.3326 ] - [ -5.2307, -4.5054, -3.8707, -3.3196, -2.8443, -2.4367, -2.0890, -1.3280, -0.6391, -0.1219 ] - [ -4.8200, -4.1374, -3.5410, -3.0255, -2.5834, -2.2068, -1.8872, -1.1938, -0.5608, -0.0514 ] - [ -4.6657, -3.8079, -3.1142, -2.5565, -2.1090, -1.7492, -1.4581, -0.8588, -0.3395, 0.0350 ] - [ -4.7489, -4.4078, -4.0443, -3.6795, -3.3273, -2.9960, -2.6902, -1.9346, -1.1152, -0.3489 ] - [ -4.8516, -4.4465, -4.0362, -3.6387, -3.2648, -2.9203, -2.6073, -1.8496, -1.0410, -0.3070 ] - [ -3.8723, -3.5715, -3.2661, -2.9714, -2.6957, -2.4427, -2.2135, -1.6586, -1.0408, -0.3868 ] - [ -3.5878, -3.1590, -2.7692, -2.4217, -2.1160, -1.8495, -1.6183, -1.0927, -0.5729, -0.1567 ] - [ -3.2341, -2.7012, -2.2556, -1.8850, -1.5773, -1.3216, -1.1081, -0.6477, -0.2325, 0.0459 ] - [ -5.7888, -5.1434, -4.5545, -4.0262, -3.5576, -3.1448, -2.7826, -1.9430, -1.0869, -0.3496 ] - [ -4.0611, -3.6632, -3.2915, -2.9535, -2.6513, -2.3837, -2.1485, -1.6004, -1.0084, -0.3936 ] - [ -6.2925, -5.4930, -4.7880, -4.1724, -3.6380, -3.1758, -2.7763, -1.8698, -0.9764, -0.2625 ] - [ -2.9835, -2.9877, -2.9181, -2.7974, -2.6447, -2.4748, -2.2984, -1.7930, -1.1675, -0.5090 ] - [ -4.6027, -3.9918, -3.4571, -2.9937, -2.5947, -2.2522, -1.9586, -1.3003, -0.6616, -0.1635 ] - [ -4.6454, -4.0033, -3.4457, -2.9658, -2.5547, -2.2033, -1.9025, -1.2287, -0.5829, -0.1009 ] - [ -5.1193, -4.3961, -3.7769, -3.2488, -2.7992, -2.4159, -2.0884, -1.3570, -0.6636, -0.1546 ] - [ -3.8461, -3.2804, -2.8022, -2.4003, -2.0633, -1.7806, -1.5425, -1.0189, -0.5139, -0.1075 ] - [ -5.5525, -4.9812, -4.4403, -3.9400, -3.4852, -3.0773, -2.7149, -1.8671, -1.0155, -0.2955 ] - [ -3.2939, -2.7496, -2.2938, -1.9145, -1.6001, -1.3397, -1.1236, -0.6668, -0.2663, -0.0024 ] - [ -5.8656, -5.1673, -4.5388, -3.9811, -3.4912, -3.0641, -2.6931, -1.8509, -1.0232, -0.3249 ] - [ -5.8036, -4.9586, -4.2380, -3.6264, -3.1085, -2.6703, -2.2993, -1.4879, -0.7388, -0.1858 ] - [ -4.5831, -3.8702, -3.2697, -2.7659, -2.3441, -1.9910, -1.6949, -1.0576, -0.4844, -0.0850 ] - [ -5.2901, -4.5830, -3.9401, -3.3648, -2.8561, -2.4103, -2.0220, -1.1406, -0.2964, 0.3346 ] - [ -4.6293, -3.8595, -3.2238, -2.7009, -2.2717, -1.9193, -1.6289, -1.0196, -0.4877, -0.1138 ] - [ -8.1371, -7.1252, -6.2380, -5.4662, -4.7984, -4.2227, -3.7273, -2.6127, -1.5206, -0.5821 ] - [ -7.3776, -6.2997, -5.3871, -4.6170, -3.9687, -3.4230, -2.9628, -1.9600, -1.0339, -0.3290 ] - [ -5.8692, -4.9563, -4.1933, -3.5579, -3.0296, -2.5902, -2.2237, -1.4384, -0.7308, -0.2103 ] - [ -8.1769, -7.1290, -6.1985, -5.3795, -4.6636, -4.0411, -3.5015, -2.2785, -1.0864, -0.1208 ] - [ -0.0493, -0.2001, -0.2630, -0.2672, -0.2354, -0.1839, -0.1239, 0.0473, 0.2053, 0.2895 ] - [ -5.0213, -4.1441, -3.4422, -2.8833, -2.4381, -2.0812, -1.7911, -1.1800, -0.6233, -0.1927 ] - [ -1.8533, -1.6880, -1.5096, -1.3317, -1.1638, -1.0112, -0.8767, -0.5798, -0.3161, -0.0807 ] - [ -3.4134, -2.7953, -2.3104, -1.9290, -1.6263, -1.3821, -1.1813, -0.7465, -0.3356, -0.0320 ] - [ -1.1555, -1.0154, -0.8703, -0.7312, -0.6048, -0.4945, -0.4013, -0.2156, -0.0841, 0.0037 ] - [ -2.5029, -2.1500, -1.8483, -1.5930, -1.3775, -1.1947, -1.0383, -0.6836, -0.3365, -0.0779 ] - [ -0.5940, -0.4771, -0.3550, -0.2395, -0.1366, -0.0488, 0.0237, 0.1642, 0.2612, 0.2781 ] - [ -2.3211, -1.9423, -1.6157, -1.3386, -1.1061, -0.9122, -0.7506, -0.4034, -0.0844, 0.1164 ] - [ -2.3953, -1.9943, -1.6711, -1.4105, -1.1989, -1.0251, -0.8805, -0.5683, -0.2857, -0.0832 ] - [ -2.3819, -2.0121, -1.6979, -1.4347, -1.2170, -1.0392, -0.8953, -0.6060, -0.3544, -0.1428 ] - [ -2.6978, -2.2495, -1.8888, -1.5956, -1.3544, -1.1537, -0.9854, -0.6215, -0.2990, -0.0823 ] - [ -1.6569, -1.3744, -1.1567, -0.9869, -0.8514, -0.7405, -0.6477, -0.4420, -0.2405, -0.0750 ] - [ -4.5188, -3.7179, -3.0741, -2.5570, -2.1399, -1.7998, -1.5189, -0.9162, -0.3762, -0.0203 ] - [ -4.5825, -3.7789, -3.1333, -2.6140, -2.1935, -1.8489, -1.5627, -0.9456, -0.3956, -0.0379 ] - [ -4.0954, -3.3574, -2.7721, -2.3070, -1.9342, -1.6313, -1.3814, -0.8483, -0.3802, -0.0753 ] - [ -6.3540, -5.2204, -4.3019, -3.5547, -2.9442, -2.4428, -2.0289, -1.1630, -0.4478, -0.0376 ] - [ -2.2642, -1.8461, -1.5107, -1.2425, -1.0276, -0.8543, -0.7130, -0.4174, -0.1610, -0.0044 ] - [ -1.3905, -1.0904, -0.8339, -0.6210, -0.4480, -0.3096, -0.2000, 0.0097, 0.1654, 0.2238 ] - [ -2.9379, -2.3797, -1.9436, -1.6002, -1.3273, -1.1081, -0.9305, -0.5663, -0.2653, -0.0720 ] "corr_MP2/aTZ": - [ -3.6851, -3.8248, -3.8527, -3.7889, -3.6546, -3.4695, -3.2510, -2.5225, -1.4646, -0.4055 ] - [ -0.6431, -0.6004, -0.4968, -0.3568, -0.1995, -0.0383, 0.1178, 0.5114, 0.8811, 0.9874 ] - [ -2.3046, -2.2718, -2.1591, -1.9906, -1.7878, -1.5678, -1.3433, -0.7184, 0.0146, 0.5776 ] - [ -4.2586, -4.1223, -3.9056, -3.6355, -3.3351, -3.0230, -2.7124, -1.8686, -0.8867, -0.0655 ] - [ -2.1320, -1.8730, -1.5909, -1.3067, -1.0335, -0.7790, -0.5468, 0.0119, 0.5696, 0.9162 ] - [ -8.4570, -7.2837, -6.2568, -5.3635, -4.5894, -3.9204, -3.3432, -2.0486, -0.8482, -0.0315 ] - [ -3.1229, -2.6896, -2.2628, -1.8584, -1.4859, -1.1497, -0.8511, -0.1658, 0.4490, 0.7544 ] - [ -4.4974, -4.1231, -3.7200, -3.3089, -2.9058, -2.5220, -2.1644, -1.2747, -0.3484, 0.3265 ] - [ -9.5004, -8.3872, -7.3709, -6.4558, -5.6399, -4.9180, -4.2825, -2.8122, -1.3739, -0.2809 ] - [ -3.3010, -2.7717, -2.2725, -1.8158, -1.4068, -1.0466, -0.7332, -0.0377, 0.5504, 0.7926 ] - [ -4.6698, -4.1373, -3.6100, -3.1055, -2.6352, -2.2053, -1.8180, -0.9020, -0.0174, 0.5437 ] - [ -4.5060, -3.8959, -3.3219, -2.7955, -2.3219, -1.9018, -1.5331, -0.6967, 0.0595, 0.4875 ] - [ -5.2825, -4.6243, -4.0015, -3.4304, -2.9175, -2.4634, -2.0653, -1.1593, -0.3209, 0.2074 ] - [ -4.8080, -4.0846, -3.4355, -2.8595, -2.3524, -1.9079, -1.5196, -0.6309, 0.2072, 0.6923 ] - [ -6.2271, -5.2178, -4.3657, -3.6472, -3.0417, -2.5316, -2.1019, -1.1764, -0.3774, 0.0948 ] - [ -5.6057, -4.5807, -3.7076, -2.9709, -2.3530, -1.8364, -1.4048, -0.4895, 0.2777, 0.6735 ] - [ -9.0792, -8.1063, -7.2329, -6.4565, -5.7711, -5.1686, -4.6404, -3.4184, -2.1994, -1.1583 ] - [ -4.8973, -4.3346, -3.7962, -3.2910, -2.8257, -2.4034, -2.0246, -1.1299, -0.2567, 0.3261 ] - [ -5.9772, -5.2124, -4.5258, -3.9171, -3.3827, -2.9165, -2.5117, -1.5967, -0.7336, -0.1107 ] - [ -8.5703, -7.6087, -6.7606, -6.0182, -5.3705, -4.8058, -4.3128, -3.1682, -1.9685, -0.8145 ] - [ -6.0757, -5.2359, -4.4820, -3.8143, -3.2292, -2.7204, -2.2804, -1.2975, -0.4067, 0.1673 ] - [ -13.9834, -12.3765, -10.9177, -9.6047, -8.4314, -7.3887, -6.4664, -4.3107, -2.1684, -0.5206 ] - [ -6.7631, -5.8287, -4.9909, -4.2495, -3.6000, -3.0352, -2.5467, -1.4542, -0.4627, 0.1737 ] - [ -7.3888, -6.6001, -5.8558, -5.1670, -4.5395, -3.9742, -3.4693, -2.2769, -1.0866, -0.1923 ] - [ -11.5598, -10.6731, -9.7929, -8.9365, -8.1184, -7.3484, -6.6323, -4.8209, -2.7894, -0.9488 ] - [ -11.0824, -10.0133, -9.0163, -8.1004, -7.2685, -6.5189, -5.8470, -4.2350, -2.5249, -0.9789 ] - [ -9.4657, -8.6239, -7.8063, -7.0287, -6.3017, -5.6311, -5.0189, -3.5178, -1.9172, -0.5683 ] - [ -6.7826, -5.8110, -4.9365, -4.1591, -3.4753, -2.8788, -2.3618, -1.2070, -0.1817, 0.4023 ] - [ -13.4701, -12.5527, -11.6270, -10.7100, -9.8179, -8.9635, -8.1560, -6.0578, -3.6062, -1.2733 ] - [ -7.2990, -6.0385, -4.9867, -4.1097, -3.3785, -2.7683, -2.2588, -1.1779, -0.2698, 0.2419 ] - [ -10.6553, -9.1518, -7.8752, -6.7901, -5.8666, -5.0792, -4.4061, -2.9038, -1.4604, -0.3087 ] - [ -10.4426, -9.4574, -8.5492, -7.7199, -6.9699, -6.2968, -5.6964, -4.2698, -2.7825, -1.4542 ] - [ -10.7771, -9.5318, -8.4256, -7.4513, -6.5989, -5.8566, -5.2121, -3.7466, -2.3259, -1.1644 ] - [ -11.9999, -10.6132, -9.3837, -8.3017, -7.3553, -6.5309, -5.8141, -4.1786, -2.5851, -1.2859 ] - [ -11.4149, -9.8171, -8.4766, -7.3515, -6.4056, -5.6082, -4.9340, -3.4589, -2.0989, -1.0381 ] - [ -5.7754, -4.8310, -4.0168, -3.3242, -2.7406, -2.2518, -1.8438, -0.9817, -0.2478, 0.2370 ] - [ -1.6021, -1.9098, -2.1075, -2.2097, -2.2340, -2.1982, -2.1185, -1.7401, -1.0627, -0.2849 ] - [ 1.9059, 0.9620, 0.1541, -0.5113, -1.0376, -1.4350, -1.7183, -2.0506, -1.7186, -0.7098 ] - [ -5.1686, -4.6235, -4.1057, -3.6240, -3.1829, -2.7842, -2.4272, -1.5815, -0.7296, -0.0685 ] - [ -5.0651, -4.4979, -3.9662, -3.4771, -3.0337, -2.6363, -2.2832, -1.4577, -0.6439, -0.0337 ] - [ -6.3749, -5.6130, -4.9202, -4.2987, -3.7471, -3.2612, -2.8353, -1.8565, -0.9057, -0.1851 ] - [ -4.6718, -4.1596, -3.6837, -3.2495, -2.8585, -2.5100, -2.2014, -1.4794, -0.7473, -0.1356 ] - [ -6.1170, -5.6825, -5.2337, -4.7845, -4.3466, -3.9286, -3.5360, -2.5333, -1.4038, -0.3818 ] - [ -5.7396, -5.5478, -5.2998, -5.0142, -4.7073, -4.3920, -4.0783, -3.2040, -2.0811, -0.8591 ] - [ -8.4357, -7.6455, -6.8920, -6.1868, -5.5367, -4.9441, -4.4087, -3.1146, -1.7493, -0.5730 ] - [ -4.3550, -4.2569, -4.0908, -3.8787, -3.6394, -3.3874, -3.1332, -2.4184, -1.5011, -0.5224 ] - [ 2.6806, 1.9366, 1.2857, 0.7363, 0.2880, -0.0661, -0.3363, -0.7610, -0.7762, -0.3166 ] - [ -3.9197, -3.4298, -2.9791, -2.5732, -2.2130, -1.8969, -1.6214, -0.9968, -0.4085, 0.0094 ] - [ -3.0999, -2.8920, -2.6540, -2.4054, -2.1597, -1.9253, -1.7069, -1.1627, -0.5795, -0.0958 ] - [ -4.6459, -3.7654, -3.0269, -2.4143, -1.9095, -1.4952, -1.1555, -0.4599, 0.0886, 0.3488 ] - [ -4.7920, -4.5585, -4.3025, -4.0271, -3.7387, -3.4448, -3.1526, -2.3390, -1.3184, -0.3477 ] - [ -7.2994, -6.6420, -6.0136, -5.4197, -4.8652, -4.3534, -3.8853, -2.7329, -1.4889, -0.4071 ] - [ -4.2299, -3.6140, -3.0722, -2.5995, -2.1902, -1.8378, -1.5355, -0.8672, -0.2688, 0.1111 ] - [ -8.5699, -7.4582, -6.4826, -5.6301, -4.8883, -4.2453, -3.6890, -2.4330, -1.2386, -0.3350 ] - [ -6.5823, -5.6418, -4.8285, -4.1285, -3.5287, -3.0166, -2.5801, -1.6198, -0.7504, -0.1412 ] - [ -6.8547, -5.8763, -5.0267, -4.2936, -3.6648, -3.1279, -2.6708, -1.6707, -0.7653, -0.0941 ] - [ -6.4015, -5.2265, -4.2726, -3.5011, -2.8776, -2.3727, -1.9623, -1.1237, -0.4317, 0.0230 ] - [ -6.4812, -5.8645, -5.2694, -4.7099, -4.1939, -3.7249, -3.3029, -2.2937, -1.2490, -0.3580 ] - [ -6.4106, -5.7437, -5.1150, -4.5348, -4.0082, -3.5357, -3.1152, -2.1260, -1.1246, -0.2969 ] - [ -5.4720, -4.9175, -4.3980, -3.9227, -3.4948, -3.1139, -2.7769, -1.9872, -1.1672, -0.4030 ] - [ -4.7386, -4.1201, -3.5721, -3.0925, -2.6763, -2.3170, -2.0077, -1.3154, -0.6642, -0.1764 ] - [ -4.3770, -3.6312, -3.0113, -2.4981, -2.0736, -1.7222, -1.4306, -0.8144, -0.2876, 0.0416 ] - [ -7.4654, -6.5400, -5.7164, -4.9915, -4.3584, -3.8083, -3.3317, -2.2529, -1.2122, -0.3831 ] - [ -5.5596, -4.9341, -4.3698, -3.8691, -3.4298, -3.0466, -2.7133, -1.9488, -1.1695, -0.4440 ] - [ -7.6886, -6.6317, -5.7142, -4.9231, -4.2439, -3.6620, -3.1636, -2.0549, -1.0176, -0.2476 ] - [ -4.8392, -4.5827, -4.2904, -3.9778, -3.6590, -3.3452, -3.0443, -2.2590, -1.3601, -0.5197 ] - [ -5.8774, -5.0315, -4.3041, -3.6829, -3.1542, -2.7052, -2.3238, -1.4868, -0.7205, -0.1653 ] - [ -5.7926, -4.9350, -4.2000, -3.5740, -3.0427, -2.5923, -2.2104, -1.3745, -0.6167, -0.0898 ] - [ -6.1962, -5.2702, -4.4847, -3.8207, -3.2600, -2.7862, -2.3851, -1.5082, -0.7129, -0.1554 ] - [ -5.0473, -4.2674, -3.6128, -3.0656, -2.6087, -2.2267, -1.9062, -1.2130, -0.5812, -0.1100 ] - [ -6.8760, -6.0773, -5.3485, -4.6926, -4.1086, -3.5930, -3.1403, -2.0980, -1.0822, -0.2886 ] - [ -4.2073, -3.4989, -2.9087, -2.4187, -2.0124, -1.6756, -1.3962, -0.8092, -0.3168, -0.0129 ] - [ -7.1914, -6.2763, -5.4688, -4.7626, -4.1491, -3.6181, -3.1594, -2.1261, -1.1389, -0.3616 ] - [ -6.7942, -5.7606, -4.8861, -4.1480, -3.5259, -3.0014, -2.5591, -1.6015, -0.7520, -0.1691 ] - [ -5.5467, -4.6540, -3.9066, -3.2821, -2.7608, -2.3253, -1.9612, -1.1851, -0.5163, -0.0816 ] - [ -6.7497, -5.8033, -4.9611, -4.2196, -3.5718, -3.0093, -2.5226, -1.4287, -0.4086, 0.3040 ] - [ -5.6182, -4.6769, -3.8991, -3.2575, -2.7280, -2.2904, -1.9281, -1.1689, -0.5320, -0.1192 ] - [ -9.5442, -8.3059, -7.2294, -6.2986, -5.4969, -4.8076, -4.2149, -2.8854, -1.6172, -0.6009 ] - [ -8.4155, -7.1436, -6.0716, -5.1700, -4.4121, -3.7745, -3.2372, -2.0746, -1.0398, -0.3075 ] - [ -6.8768, -5.7810, -4.8675, -4.1071, -3.4741, -2.9465, -2.5058, -1.5671, -0.7546, -0.2019 ] - [ -9.7329, -8.4330, -7.2907, -6.2934, -5.4274, -4.6778, -4.0301, -2.5694, -1.1817, -0.1333 ] - [ -1.8042, -1.7209, -1.5835, -1.4150, -1.2338, -1.0529, -0.8807, -0.4546, -0.0445, 0.2058 ] - [ -6.7079, -5.5142, -4.5546, -3.7839, -3.1636, -2.6623, -2.2546, -1.4172, -0.7129, -0.2182 ] - [ -3.7561, -3.3310, -2.9307, -2.5634, -2.2332, -1.9407, -1.6847, -1.1049, -0.5673, -0.1688 ] - [ -4.9042, -4.0078, -3.2970, -2.7310, -2.2774, -1.9110, -1.6122, -0.9913, -0.4547, -0.0804 ] - [ -2.7146, -2.3526, -2.0183, -1.7177, -1.4531, -1.2239, -1.0279, -0.6049, -0.2529, -0.0430 ] - [ -3.5108, -2.9722, -2.5178, -2.1364, -1.8170, -1.5492, -1.3240, -0.8368, -0.4006, -0.0982 ] - [ -1.8399, -1.5260, -1.2388, -0.9849, -0.7657, -0.5799, -0.4245, -0.1027, 0.1426, 0.2360 ] - [ -3.4202, -2.8597, -2.3811, -1.9773, -1.6391, -1.3567, -1.1210, -0.6198, -0.1890, 0.0747 ] - [ -3.1180, -2.5772, -2.1391, -1.7844, -1.4962, -1.2609, -1.0679, -0.6654, -0.3234, -0.0921 ] - [ -3.6572, -3.0954, -2.6185, -2.2171, -1.8813, -1.6016, -1.3691, -0.8805, -0.4669, -0.1732 ] - [ -3.3355, -2.7553, -2.2885, -1.9108, -1.6032, -1.3510, -1.1429, -0.7059, -0.3339, -0.0905 ] - [ -2.3829, -1.9598, -1.6270, -1.3635, -1.1528, -0.9824, -0.8428, -0.5487, -0.2841, -0.0845 ] - [ -6.2008, -5.0758, -4.1704, -3.4408, -2.8509, -2.3716, -1.9798, -1.1693, -0.4934, -0.0683 ] - [ -6.1032, -4.9929, -4.1012, -3.3839, -2.8044, -2.3337, -1.9490, -1.1531, -0.4908, -0.0755 ] - [ -5.4443, -4.4290, -3.6203, -2.9745, -2.4564, -2.0383, -1.6986, -1.0037, -0.4374, -0.0904 ] - [ -7.8483, -6.4338, -5.2837, -4.3470, -3.5826, -2.9576, -2.4452, -1.3920, -0.5529, -0.0791 ] - [ -3.0442, -2.4804, -2.0251, -1.6577, -1.3608, -1.1202, -0.9245, -0.5253, -0.2049, -0.0195 ] - [ -2.5105, -2.0244, -1.6161, -1.2774, -0.9988, -0.7709, -0.5850, -0.2099, 0.0729, 0.1892 ] - [ -3.6033, -2.9076, -2.3577, -1.9219, -1.5752, -1.2983, -1.0760, -0.6325, -0.2866, -0.0773 ] "corr_MP2/haTZ": - [ -3.6343, ~, ~, ~, -3.6167, ~, ~, ~, ~, -0.3874 ] - [ -0.5947, ~, ~, ~, -0.1596, ~, ~, ~, ~, 0.9975 ] - [ -2.2447, ~, ~, ~, -1.7413, ~, ~, ~, ~, 0.5912 ] - [ -4.2072, ~, ~, ~, -3.2934, ~, ~, ~, ~, -0.0464 ] - [ -2.0685, ~, ~, ~, -0.9799, ~, ~, ~, ~, 0.9314 ] - [ -8.3936, ~, ~, ~, -4.5373, ~, ~, ~, ~, -0.0271 ] - [ -3.0883, ~, ~, ~, -1.4556, ~, ~, ~, ~, 0.7584 ] - [ -4.4585, ~, ~, ~, -2.8721, ~, ~, ~, ~, 0.3327 ] - [ -9.4478, ~, ~, ~, -5.5989, ~, ~, ~, ~, -0.2775 ] - [ -3.2472, ~, ~, ~, -1.3655, ~, ~, ~, ~, 0.7958 ] - [ -4.6005, ~, ~, ~, -2.5835, ~, ~, ~, ~, 0.5504 ] - [ -4.4371, ~, ~, ~, -2.2701, ~, ~, ~, ~, 0.4947 ] - [ -5.2212, ~, ~, ~, -2.8729, ~, ~, ~, ~, 0.2109 ] - [ -4.7462, ~, ~, ~, -2.2967, ~, ~, ~, ~, 0.6993 ] - [ -6.1725, ~, ~, ~, -3.0007, ~, ~, ~, ~, 0.0979 ] - [ -5.5282, ~, ~, ~, -2.2936, ~, ~, ~, ~, 0.6777 ] - [ -9.0439, ~, ~, ~, -5.7462, ~, ~, ~, ~, -1.1585 ] - [ -4.8421, ~, ~, ~, -2.7851, ~, ~, ~, ~, 0.3329 ] - [ -5.9045, ~, ~, ~, -3.3208, ~, ~, ~, ~, -0.0994 ] - [ -8.4838, ~, ~, ~, -5.2998, ~, ~, ~, ~, -0.7990 ] - [ -6.0415, ~, ~, ~, -3.2038, ~, ~, ~, ~, 0.1676 ] - [ -13.8975, ~, ~, ~, -8.3657, ~, ~, ~, ~, -0.5135 ] - [ -6.7054, ~, ~, ~, -3.5628, ~, ~, ~, ~, 0.1754 ] - [ -7.3141, ~, ~, ~, -4.4850, ~, ~, ~, ~, -0.1774 ] - [ -11.4411, ~, ~, ~, -8.0398, ~, ~, ~, ~, -0.9319 ] - [ -10.9531, ~, ~, ~, -7.1788, ~, ~, ~, ~, -0.9638 ] - [ -9.3678, ~, ~, ~, -6.2339, ~, ~, ~, ~, -0.5511 ] - [ -6.7073, ~, ~, ~, -3.4268, ~, ~, ~, ~, 0.4081 ] - [ -13.3375, ~, ~, ~, -9.7345, ~, ~, ~, ~, -1.2594 ] - [ -7.2398, ~, ~, ~, -3.3310, ~, ~, ~, ~, 0.2419 ] - [ -10.5653, ~, ~, ~, -5.7971, ~, ~, ~, ~, -0.3002 ] - [ -10.3884, ~, ~, ~, -6.9281, ~, ~, ~, ~, -1.4472 ] - [ -10.7390, ~, ~, ~, -6.5719, ~, ~, ~, ~, -1.1632 ] - [ -11.9321, ~, ~, ~, -7.3096, ~, ~, ~, ~, -1.2825 ] - [ -11.3510, ~, ~, ~, -6.3553, ~, ~, ~, ~, -1.0380 ] - [ -5.6852, ~, ~, ~, -2.6689, ~, ~, ~, ~, 0.2048 ] - [ -1.5580, ~, ~, ~, -2.1964, ~, ~, ~, ~, -0.2707 ] - [ 1.9589, ~, ~, ~, -0.9922, ~, ~, ~, ~, -0.6769 ] - [ -5.0726, ~, ~, ~, -3.1044, ~, ~, ~, ~, -0.0691 ] - [ -4.9740, ~, ~, ~, -2.9605, ~, ~, ~, ~, -0.0350 ] - [ -6.2809, ~, ~, ~, -3.6747, ~, ~, ~, ~, -0.1855 ] - [ -4.5704, ~, ~, ~, -2.7757, ~, ~, ~, ~, -0.1312 ] - [ -6.0468, ~, ~, ~, -4.2809, ~, ~, ~, ~, -0.3735 ] - [ -5.6612, ~, ~, ~, -4.6350, ~, ~, ~, ~, -0.8356 ] - [ -8.3548, ~, ~, ~, -5.4645, ~, ~, ~, ~, -0.5642 ] - [ -4.2914, ~, ~, ~, -3.5816, ~, ~, ~, ~, -0.5035 ] - [ 2.6954, ~, ~, ~, 0.2867, ~, ~, ~, ~, -0.3073 ] - [ -3.8394, ~, ~, ~, -2.1549, ~, ~, ~, ~, -0.0047 ] - [ -3.0137, ~, ~, ~, -2.0962, ~, ~, ~, ~, -0.1084 ] - [ -4.5678, ~, ~, ~, -1.8464, ~, ~, ~, ~, 0.3175 ] - [ -4.7345, ~, ~, ~, -3.6880, ~, ~, ~, ~, -0.3311 ] - [ -7.2225, ~, ~, ~, -4.7993, ~, ~, ~, ~, -0.3964 ] - [ -4.1416, ~, ~, ~, -2.1292, ~, ~, ~, ~, 0.0953 ] - [ -8.4819, ~, ~, ~, -4.8169, ~, ~, ~, ~, -0.3330 ] - [ -6.4852, ~, ~, ~, -3.4565, ~, ~, ~, ~, -0.1546 ] - [ -6.7016, ~, ~, ~, -3.5496, ~, ~, ~, ~, -0.0797 ] - [ -6.2849, ~, ~, ~, -2.7833, ~, ~, ~, ~, 0.0181 ] - [ -6.4198, ~, ~, ~, -4.1436, ~, ~, ~, ~, -0.3528 ] - [ -6.3513, ~, ~, ~, -3.9604, ~, ~, ~, ~, -0.2930 ] - [ -5.4049, ~, ~, ~, -3.4392, ~, ~, ~, ~, -0.3931 ] - [ -4.6199, ~, ~, ~, -2.5867, ~, ~, ~, ~, -0.1706 ] - [ -4.2851, ~, ~, ~, -2.0039, ~, ~, ~, ~, 0.0362 ] - [ -7.3842, ~, ~, ~, -4.2901, ~, ~, ~, ~, -0.3792 ] - [ -5.4801, ~, ~, ~, -3.3648, ~, ~, ~, ~, -0.4342 ] - [ -7.5661, ~, ~, ~, -4.1543, ~, ~, ~, ~, -0.2420 ] - [ -4.7779, ~, ~, ~, -3.6124, ~, ~, ~, ~, -0.5081 ] - [ -5.7768, ~, ~, ~, -3.0775, ~, ~, ~, ~, -0.1633 ] - [ -5.6968, ~, ~, ~, -2.9706, ~, ~, ~, ~, -0.0908 ] - [ -6.0923, ~, ~, ~, -3.1843, ~, ~, ~, ~, -0.1557 ] - [ -4.9315, ~, ~, ~, -2.5211, ~, ~, ~, ~, -0.1076 ] - [ -6.8183, ~, ~, ~, -4.0635, ~, ~, ~, ~, -0.2843 ] - [ -4.1265, ~, ~, ~, -1.9549, ~, ~, ~, ~, -0.0142 ] - [ -7.1129, ~, ~, ~, -4.0883, ~, ~, ~, ~, -0.3572 ] - [ -6.7032, ~, ~, ~, -3.4613, ~, ~, ~, ~, -0.1643 ] - [ -5.4640, ~, ~, ~, -2.7017, ~, ~, ~, ~, -0.0817 ] - [ -6.6552, ~, ~, ~, -3.4965, ~, ~, ~, ~, 0.3096 ] - [ -5.5329, ~, ~, ~, -2.6644, ~, ~, ~, ~, -0.1204 ] - [ -9.4620, ~, ~, ~, -5.4310, ~, ~, ~, ~, -0.5960 ] - [ -8.3200, ~, ~, ~, -4.3418, ~, ~, ~, ~, -0.3024 ] - [ -6.7927, ~, ~, ~, -3.4115, ~, ~, ~, ~, -0.2020 ] - [ -9.6353, ~, ~, ~, -5.3470, ~, ~, ~, ~, -0.1268 ] - [ -1.7551, ~, ~, ~, -1.1914, ~, ~, ~, ~, 0.2172 ] - [ -6.6095, ~, ~, ~, -3.0747, ~, ~, ~, ~, -0.2092 ] - [ -3.7445, ~, ~, ~, -2.2108, ~, ~, ~, ~, -0.1655 ] - [ -4.8358, ~, ~, ~, -2.2138, ~, ~, ~, ~, -0.0766 ] - [ -2.6652, ~, ~, ~, -1.3962, ~, ~, ~, ~, -0.0310 ] - [ -3.4507, ~, ~, ~, -1.7622, ~, ~, ~, ~, -0.0936 ] - [ -1.8032, ~, ~, ~, -0.7292, ~, ~, ~, ~, 0.2395 ] - [ -3.3757, ~, ~, ~, -1.5960, ~, ~, ~, ~, 0.0787 ] - [ -3.0453, ~, ~, ~, -1.4392, ~, ~, ~, ~, -0.0888 ] - [ -3.5740, ~, ~, ~, -1.8039, ~, ~, ~, ~, -0.1591 ] - [ -3.2591, ~, ~, ~, -1.5444, ~, ~, ~, ~, -0.0877 ] - [ -2.2980, ~, ~, ~, -1.0838, ~, ~, ~, ~, -0.0808 ] - [ -6.1355, ~, ~, ~, -2.7884, ~, ~, ~, ~, -0.0658 ] - [ -6.0401, ~, ~, ~, -2.7462, ~, ~, ~, ~, -0.0736 ] - [ -5.3566, ~, ~, ~, -2.3788, ~, ~, ~, ~, -0.0873 ] - [ -7.7783, ~, ~, ~, -3.5181, ~, ~, ~, ~, -0.0762 ] - [ -2.9869, ~, ~, ~, -1.3142, ~, ~, ~, ~, -0.0161 ] - [ -2.4671, ~, ~, ~, -0.9609, ~, ~, ~, ~, 0.1928 ] - [ -3.5311, ~, ~, ~, -1.5198, ~, ~, ~, ~, -0.0748 ] "corr_MP2/aQZ": - [ -4.3530, -4.3920, -4.3357, -4.2011, -4.0067, -3.7705, -3.5082, -2.6843, -1.5484, -0.4457 ] - [ -1.2411, -1.1114, -0.9343, -0.7315, -0.5203, -0.3130, -0.1178, 0.3586, 0.7958, 0.9424 ] - [ -2.9344, -2.8113, -2.6228, -2.3898, -2.1315, -1.8634, -1.5973, -0.8810, -0.0710, 0.5363 ] - [ -4.9521, -4.7162, -4.4154, -4.0738, -3.7123, -3.3477, -2.9924, -2.0515, -0.9868, -0.1132 ] - [ -2.6373, -2.2982, -1.9483, -1.6063, -1.2840, -0.9882, -0.7216, -0.0923, 0.5183, 0.8886 ] - [ -9.0421, -7.7631, -6.6478, -5.6815, -4.8479, -4.1310, -3.5153, -2.1458, -0.8955, -0.0577 ] - [ -3.6870, -3.1680, -2.6687, -2.2024, -1.7772, -1.3968, -1.0616, -0.3010, 0.3736, 0.7140 ] - [ -5.1387, -4.6705, -4.1879, -3.7087, -3.2470, -2.8129, -2.4124, -1.4308, -0.4279, 0.2922 ] - [ -10.0809, -8.8735, -7.7779, -6.7960, -5.9244, -5.1565, -4.4832, -2.9356, -1.4371, -0.3110 ] - [ -3.7886, -3.1793, -2.6125, -2.0990, -1.6428, -1.2440, -0.8993, -0.1420, 0.4913, 0.7572 ] - [ -5.2164, -4.5975, -3.9967, -3.4296, -2.9060, -2.4313, -2.0068, -1.0144, -0.0719, 0.5173 ] - [ -4.9603, -4.2716, -3.6312, -3.0490, -2.5290, -2.0707, -1.6711, -0.7735, 0.0256, 0.4717 ] - [ -5.7337, -4.9974, -4.3097, -3.6845, -3.1269, -2.6361, -2.2082, -1.2437, -0.3657, 0.1814 ] - [ -5.3741, -4.5703, -3.8526, -3.2184, -2.6618, -2.1753, -1.7514, -0.7847, 0.1229, 0.6531 ] - [ -6.7165, -5.6237, -4.7024, -3.9267, -3.2743, -2.7256, -2.2643, -1.2748, -0.4304, 0.0648 ] - [ -6.1772, -5.0374, -4.0719, -3.2617, -2.5857, -2.0231, -1.5552, -0.5711, 0.2387, 0.6499 ] - [ -9.4835, -8.4417, -7.5098, -6.6834, -5.9557, -5.3179, -4.7608, -3.4825, -2.2264, -1.1720 ] - [ -5.3787, -4.7412, -4.1388, -3.5786, -3.0653, -2.6012, -2.1864, -1.2142, -0.2827, 0.3219 ] - [ -6.4787, -5.6348, -4.8800, -4.2128, -3.6285, -3.1204, -2.6808, -1.6941, -0.7777, -0.1307 ] - [ -9.0746, -8.0301, -7.1114, -6.3092, -5.6115, -5.0052, -4.4780, -3.2616, -2.0055, -0.8237 ] - [ -6.5286, -5.6141, -4.7965, -4.0744, -3.4432, -2.8958, -2.4240, -1.3765, -0.4404, 0.1518 ] - [ -14.7122, -12.9911, -11.4349, -10.0387, -8.7947, -7.6926, -6.7207, -4.4623, -2.2411, -0.5523 ] - [ -7.1908, -6.1834, -5.2833, -4.4887, -3.7944, -3.1922, -2.6729, -1.5196, -0.4881, 0.1616 ] - [ -7.9366, -7.0643, -6.2481, -5.4967, -4.8145, -4.2021, -3.6572, -2.3810, -1.1283, -0.2095 ] - [ -12.2683, -11.2771, -10.3079, -9.3749, -8.4901, -7.6621, -6.8961, -4.9755, -2.8543, -0.9690 ] - [ -11.6523, -10.4893, -9.4119, -8.4270, -7.5361, -6.7366, -6.0231, -4.3255, -2.5525, -0.9828 ] - [ -10.0922, -9.1564, -8.2586, -7.4113, -6.6235, -5.9002, -5.2427, -3.6446, -1.9675, -0.5845 ] - [ -7.2364, -6.1862, -5.2445, -4.4099, -3.6777, -3.0408, -2.4907, -1.2704, -0.2015, 0.3952 ] - [ -14.2616, -13.2298, -12.2069, -11.2064, -10.2418, -9.3246, -8.4629, -6.2448, -3.6910, -1.3019 ] - [ -7.7494, -6.4029, -5.2796, -4.3435, -3.5640, -2.9149, -2.3741, -1.2331, -0.2867, 0.2364 ] - [ -11.3512, -9.7408, -8.3723, -7.2089, -6.2189, -5.3752, -4.6547, -3.0508, -1.5253, -0.3323 ] - [ -10.9128, -9.8543, -8.8841, -8.0022, -7.2067, -6.4938, -5.8584, -4.3527, -2.8019, -1.4516 ] - [ -11.1926, -9.8778, -8.7137, -7.6903, -6.7957, -6.0171, -5.3414, -3.8093, -2.3400, -1.1645 ] - [ -12.3919, -10.9381, -9.6526, -8.5228, -7.5349, -6.6743, -5.9265, -4.2266, -2.5907, -1.2822 ] - [ -11.8129, -10.1396, -8.7357, -7.5575, -6.5675, -5.7340, -5.0306, -3.4991, -2.1063, -1.0387 ] - [ -6.6147, -5.5350, -4.6071, -3.8196, -3.1572, -2.6036, -2.1421, -1.1695, -0.3471, 0.1881 ] - [ -2.3751, -2.5734, -2.6790, -2.7031, -2.6605, -2.5668, -2.4368, -1.9441, -1.1630, -0.3186 ] - [ 0.9913, 0.1714, -0.5314, -1.1081, -1.5594, -1.8931, -2.1214, -2.3249, -1.8600, -0.7581 ] - [ -5.7886, -5.1421, -4.5396, -3.9867, -3.4861, -3.0377, -2.6395, -1.7087, -0.7898, -0.0920 ] - [ -5.6399, -4.9751, -4.3621, -3.8054, -3.3059, -2.8623, -2.4712, -1.5683, -0.6946, -0.0532 ] - [ -6.8642, -6.0163, -5.2522, -4.5718, -3.9714, -3.4454, -2.9867, -1.9421, -0.9432, -0.2014 ] - [ -5.2395, -4.6325, -4.0777, -3.5773, -3.1310, -2.7364, -2.3895, -1.5885, -0.7961, -0.1554 ] - [ -6.9414, -6.3821, -5.8284, -5.2903, -4.7767, -4.2940, -3.8464, -2.7250, -1.4961, -0.4157 ] - [ -6.4696, -6.1750, -5.8396, -5.4791, -5.1075, -4.7363, -4.3743, -3.3926, -2.1730, -0.8889 ] - [ -9.0481, -8.1589, -7.3223, -6.5468, -5.8371, -5.1943, -4.6167, -3.2349, -1.8024, -0.5929 ] - [ -4.9972, -4.8053, -4.5604, -4.2815, -3.9846, -3.6829, -3.3858, -2.5764, -1.5766, -0.5500 ] - [ 1.6832, 1.0630, 0.5167, 0.0559, -0.3171, -0.6060, -0.8188, -1.1046, -0.9687, -0.3875 ] - [ -4.3257, -3.7667, -3.2586, -2.8050, -2.4057, -2.0574, -1.7558, -1.0790, -0.4515, -0.0134 ] - [ -3.6373, -3.3449, -3.0363, -2.7281, -2.4318, -2.1548, -1.9008, -1.2822, -0.6400, -0.1241 ] - [ -5.3273, -4.3247, -3.4864, -2.7928, -2.2226, -1.7554, -1.3728, -0.5910, 0.0212, 0.3168 ] - [ -5.5854, -5.2494, -4.9060, -4.5551, -4.2007, -3.8486, -3.5046, -2.5674, -1.4278, -0.3827 ] - [ -8.0014, -7.2500, -6.5410, -5.8771, -5.2611, -4.6948, -4.1787, -2.9166, -1.5757, -0.4379 ] - [ -4.7427, -4.0502, -3.4425, -2.9129, -2.4546, -2.0603, -1.7229, -0.9818, -0.3274, 0.0837 ] - [ -9.0955, -7.9080, -6.8673, -5.9583, -5.1673, -4.4808, -3.8866, -2.5466, -1.2840, -0.3479 ] - [ -7.0850, -6.0734, -5.1987, -4.4453, -3.7987, -3.2455, -2.7732, -1.7355, -0.8042, -0.1628 ] - [ -7.5473, -6.4632, -5.5239, -4.7148, -4.0218, -3.4309, -2.9285, -1.8317, -0.8461, -0.1294 ] - [ -6.9998, -5.7138, -4.6698, -3.8255, -3.1433, -2.5912, -2.1427, -1.2288, -0.4833, -0.0010 ] - [ -7.0696, -6.3584, -5.6835, -5.0562, -4.4828, -3.9653, -3.5028, -2.4086, -1.2956, -0.3699 ] - [ -6.9555, -6.1971, -5.4912, -4.8461, -4.2650, -3.7470, -3.2890, -2.2224, -1.1613, -0.3052 ] - [ -5.9937, -5.3527, -4.7600, -4.2227, -3.7425, -3.3178, -2.9444, -2.0787, -1.1992, -0.4084 ] - [ -5.1353, -4.4473, -3.8418, -3.3147, -2.8594, -2.4681, -2.1327, -1.3872, -0.6961, -0.1880 ] - [ -4.7785, -3.9572, -3.2763, -2.7138, -2.2497, -1.8664, -1.5491, -0.8827, -0.3212, 0.0268 ] - [ -8.0436, -7.0168, -6.1087, -5.3136, -4.6227, -4.0252, -3.5100, -2.3534, -1.2553, -0.3975 ] - [ -6.0517, -5.3465, -4.7146, -4.1567, -3.6690, -3.2455, -2.8786, -2.0439, -1.2098, -0.4577 ] - [ -8.1631, -7.0166, -6.0254, -5.1741, -4.4459, -3.8243, -3.2939, -2.1219, -1.0416, -0.2539 ] - [ -5.5119, -5.1584, -4.7838, -4.4003, -4.0198, -3.6523, -3.3045, -2.4139, -1.4216, -0.5287 ] - [ -6.3136, -5.3852, -4.5902, -3.9139, -3.3407, -2.8558, -2.4455, -1.5518, -0.7467, -0.1740 ] - [ -6.1957, -5.2614, -4.4639, -3.7874, -3.2153, -2.7321, -2.3238, -1.4364, -0.6437, -0.0999 ] - [ -6.5600, -5.5631, -4.7199, -4.0092, -3.4111, -2.9074, -2.4824, -1.5597, -0.7346, -0.1643 ] - [ -5.4564, -4.6015, -3.8850, -3.2872, -2.7892, -2.3737, -2.0261, -1.2793, -0.6102, -0.1211 ] - [ -7.3834, -6.5049, -5.7075, -4.9922, -4.3570, -3.7976, -3.3080, -2.1881, -1.1134, -0.2952 ] - [ -4.5618, -3.7887, -3.1441, -2.6091, -2.1663, -1.8003, -1.4976, -0.8663, -0.3437, -0.0246 ] - [ -7.6872, -6.6935, -5.8182, -5.0536, -4.3901, -3.8170, -3.3233, -2.2183, -1.1779, -0.3752 ] - [ -7.1767, -6.0724, -5.1378, -4.3494, -3.6858, -3.1279, -2.6587, -1.6497, -0.7668, -0.1720 ] - [ -5.9181, -4.9565, -4.1511, -3.4786, -2.9181, -2.4512, -2.0621, -1.2381, -0.5375, -0.0890 ] - [ -7.3191, -6.2875, -5.3719, -4.5669, -3.8647, -3.2558, -2.7302, -1.5544, -0.4708, 0.2743 ] - [ -5.9580, -4.9581, -4.1299, -3.4454, -2.8800, -2.4132, -2.0273, -1.2224, -0.5547, -0.1279 ] - [ -10.0049, -8.6957, -7.5582, -6.5744, -5.7265, -4.9972, -4.3705, -2.9695, -1.6474, -0.6078 ] - [ -8.7750, -7.4401, -6.3138, -5.3655, -4.5679, -3.8973, -3.3331, -2.1181, -1.0496, -0.3072 ] - [ -7.2271, -6.0696, -5.1032, -4.2978, -3.6270, -3.0683, -2.6025, -1.6152, -0.7708, -0.2062 ] - [ -10.2650, -8.8880, -7.6796, -6.6250, -5.7087, -4.9152, -4.2295, -2.6867, -1.2340, -0.1537 ] - [ -2.3672, -2.2065, -2.0025, -1.7758, -1.5434, -1.3176, -1.1065, -0.5942, -0.1098, 0.1843 ] - [ -7.2401, -5.9367, -4.8887, -4.0474, -3.3710, -2.8253, -2.3826, -1.4793, -0.7334, -0.2216 ] - [ -4.3525, -3.8423, -3.3677, -2.9351, -2.5480, -2.2065, -1.9087, -1.2394, -0.6275, -0.1858 ] - [ -5.3561, -4.3652, -3.5795, -2.9545, -2.4545, -2.0516, -1.7243, -1.0508, -0.4813, -0.0898 ] - [ -3.2176, -2.7791, -2.3783, -2.0199, -1.7055, -1.4341, -1.2026, -0.7054, -0.2943, -0.0522 ] - [ -3.8090, -3.2097, -2.7059, -2.2850, -1.9343, -1.6417, -1.3970, -0.8736, -0.4152, -0.1021 ] - [ -2.2627, -1.8792, -1.5327, -1.2287, -0.9679, -0.7476, -0.5638, -0.1841, 0.1048, 0.2215 ] - [ -3.7599, -3.1383, -2.6087, -2.1627, -1.7898, -1.4791, -1.2205, -0.6749, -0.2141, 0.0639 ] - [ -3.3350, -2.7483, -2.2740, -1.8904, -1.5795, -1.3265, -1.1195, -0.6915, -0.3339, -0.0948 ] - [ -4.0565, -3.4291, -2.8957, -2.4463, -2.0704, -1.7574, -1.4974, -0.9530, -0.4970, -0.1804 ] - [ -3.5199, -2.8986, -2.3995, -1.9967, -1.6696, -1.4023, -1.1828, -0.7256, -0.3421, -0.0927 ] - [ -2.5963, -2.1284, -1.7599, -1.4680, -1.2349, -1.0469, -0.8937, -0.5750, -0.2952, -0.0872 ] - [ -6.7215, -5.4864, -4.4940, -3.6962, -3.0530, -2.5320, -2.1077, -1.2370, -0.5234, -0.0787 ] - [ -6.5824, -5.3678, -4.3944, -3.6134, -2.9844, -2.4753, -2.0608, -1.2108, -0.5153, -0.0842 ] - [ -5.8673, -4.7574, -3.8748, -3.1714, -2.6087, -2.1560, -1.7897, -1.0472, -0.4528, -0.0935 ] - [ -8.2557, -6.7556, -5.5384, -4.5490, -3.7433, -3.0856, -2.5478, -1.4475, -0.5772, -0.0868 ] - [ -3.3142, -2.6927, -2.1911, -1.7870, -1.4615, -1.1989, -0.9863, -0.5565, -0.2175, -0.0228 ] - [ -2.9261, -2.3699, -1.9012, -1.5110, -1.1893, -0.9259, -0.7111, -0.2797, 0.0413, 0.1772 ] - [ -3.8000, -3.0595, -2.4742, -2.0109, -1.6432, -1.3503, -1.1159, -0.6512, -0.2931, -0.0784 ] "corr_MP2/a5Z": - [ -4.5963, ~, ~, ~, -4.1292, ~, ~, ~, ~, -0.4567 ] - [ -1.4601, ~, ~, ~, -0.6354, ~, ~, ~, ~, 0.9263 ] - [ -3.1678, ~, ~, ~, -2.2542, ~, ~, ~, ~, 0.5221 ] - [ -5.2071, ~, ~, ~, -3.8498, ~, ~, ~, ~, -0.1299 ] - [ -2.8251, ~, ~, ~, -1.3774, ~, ~, ~, ~, 0.8780 ] - [ -9.2500, ~, ~, ~, -4.9407, ~, ~, ~, ~, -0.0673 ] - [ -3.8955, ~, ~, ~, -1.8831, ~, ~, ~, ~, 0.6993 ] - [ -5.3791, ~, ~, ~, -3.3712, ~, ~, ~, ~, 0.2801 ] - [ -10.2962, ~, ~, ~, -6.0305, ~, ~, ~, ~, -0.3224 ] - [ -3.9640, ~, ~, ~, -1.7275, ~, ~, ~, ~, 0.7449 ] - [ -5.4143, ~, ~, ~, -3.0020, ~, ~, ~, ~, 0.5083 ] - [ -5.1229, ~, ~, ~, -2.6021, ~, ~, ~, ~, 0.4666 ] - [ -5.9001, ~, ~, ~, -3.2044, ~, ~, ~, ~, 0.1717 ] - [ -5.5766, ~, ~, ~, -2.7708, ~, ~, ~, ~, 0.6396 ] - [ -6.8999, ~, ~, ~, -3.3589, ~, ~, ~, ~, 0.0555 ] - [ -6.3880, ~, ~, ~, -2.6739, ~, ~, ~, ~, 0.6410 ] - [ -9.6143, ~, ~, ~, -6.0141, ~, ~, ~, ~, -1.1760 ] - [ -5.5489, ~, ~, ~, -3.1467, ~, ~, ~, ~, 0.3200 ] - [ -6.6550, ~, ~, ~, -3.7136, ~, ~, ~, ~, -0.1362 ] - [ -9.2566, ~, ~, ~, -5.6986, ~, ~, ~, ~, -0.8265 ] - [ -6.6926, ~, ~, ~, -3.5207, ~, ~, ~, ~, 0.1453 ] - [ -14.9783, ~, ~, ~, -8.9273, ~, ~, ~, ~, -0.5642 ] - [ -7.3420, ~, ~, ~, -3.8627, ~, ~, ~, ~, 0.1567 ] - [ -8.1312, ~, ~, ~, -4.9085, ~, ~, ~, ~, -0.2136 ] - [ -12.5284, ~, ~, ~, -8.6246, ~, ~, ~, ~, -0.9759 ] - [ -11.8541, ~, ~, ~, -7.6297, ~, ~, ~, ~, -0.9832 ] - [ -10.3183, ~, ~, ~, -6.7362, ~, ~, ~, ~, -0.5892 ] - [ -7.3930, ~, ~, ~, -3.7473, ~, ~, ~, ~, 0.3935 ] - [ -14.5567, ~, ~, ~, -10.3997, ~, ~, ~, ~, -1.3124 ] - [ -7.9077, ~, ~, ~, -3.6295, ~, ~, ~, ~, 0.2339 ] - [ -11.6061, ~, ~, ~, -6.3487, ~, ~, ~, ~, -0.3408 ] - [ -11.0731, ~, ~, ~, -7.2879, ~, ~, ~, ~, -1.4526 ] - [ -11.3416, ~, ~, ~, -6.8658, ~, ~, ~, ~, -1.1660 ] - [ -12.5290, ~, ~, ~, -7.5957, ~, ~, ~, ~, -1.2820 ] - [ -11.9466, ~, ~, ~, -6.6215, ~, ~, ~, ~, -1.0401 ] - [ -6.9258, ~, ~, ~, -3.3124, ~, ~, ~, ~, 0.1712 ] - [ -2.6754, ~, ~, ~, -2.8232, ~, ~, ~, ~, -0.3310 ] - [ 0.6327, ~, ~, ~, -1.7659, ~, ~, ~, ~, -0.7750 ] - [ -6.0214, ~, ~, ~, -3.5983, ~, ~, ~, ~, -0.1002 ] - [ -5.8545, ~, ~, ~, -3.4068, ~, ~, ~, ~, -0.0601 ] - [ -7.0459, ~, ~, ~, -4.0529, ~, ~, ~, ~, -0.2063 ] - [ -5.4548, ~, ~, ~, -3.2328, ~, ~, ~, ~, -0.1616 ] - [ -7.2565, ~, ~, ~, -4.9382, ~, ~, ~, ~, -0.4285 ] - [ -6.7426, ~, ~, ~, -5.2532, ~, ~, ~, ~, -0.8987 ] - [ -9.2781, ~, ~, ~, -5.9479, ~, ~, ~, ~, -0.5997 ] - [ -5.2452, ~, ~, ~, -4.1143, ~, ~, ~, ~, -0.5596 ] - [ 1.3037, ~, ~, ~, -0.5420, ~, ~, ~, ~, -0.4028 ] - [ -4.4758, ~, ~, ~, -2.4768, ~, ~, ~, ~, -0.0213 ] - [ -3.8408, ~, ~, ~, -2.5327, ~, ~, ~, ~, -0.1336 ] - [ -5.5785, ~, ~, ~, -2.3383, ~, ~, ~, ~, 0.3050 ] - [ -5.8757, ~, ~, ~, -4.3642, ~, ~, ~, ~, -0.3940 ] - [ -8.2563, ~, ~, ~, -5.3989, ~, ~, ~, ~, -0.4481 ] - [ -4.9250, ~, ~, ~, -2.5457, ~, ~, ~, ~, 0.0745 ] - [ -9.2804, ~, ~, ~, -5.2651, ~, ~, ~, ~, -0.3526 ] - [ -7.2632, ~, ~, ~, -3.8948, ~, ~, ~, ~, -0.1711 ] - [ -7.7934, ~, ~, ~, -4.1405, ~, ~, ~, ~, -0.1358 ] - [ -7.2203, ~, ~, ~, -3.2395, ~, ~, ~, ~, -0.0086 ] - [ -7.2936, ~, ~, ~, -4.5922, ~, ~, ~, ~, -0.3748 ] - [ -7.1608, ~, ~, ~, -4.3619, ~, ~, ~, ~, -0.3088 ] - [ -6.1948, ~, ~, ~, -3.8387, ~, ~, ~, ~, -0.4102 ] - [ -5.2778, ~, ~, ~, -2.9256, ~, ~, ~, ~, -0.1917 ] - [ -4.9254, ~, ~, ~, -2.3130, ~, ~, ~, ~, 0.0217 ] - [ -8.2573, ~, ~, ~, -4.7217, ~, ~, ~, ~, -0.4030 ] - [ -6.2373, ~, ~, ~, -3.7609, ~, ~, ~, ~, -0.4622 ] - [ -8.3331, ~, ~, ~, -4.5178, ~, ~, ~, ~, -0.2549 ] - [ -5.7601, ~, ~, ~, -4.1453, ~, ~, ~, ~, -0.5257 ] - [ -6.4718, ~, ~, ~, -3.4081, ~, ~, ~, ~, -0.1766 ] - [ -6.3411, ~, ~, ~, -3.2776, ~, ~, ~, ~, -0.1028 ] - [ -6.6908, ~, ~, ~, -3.4648, ~, ~, ~, ~, -0.1666 ] - [ -5.6066, ~, ~, ~, -2.8555, ~, ~, ~, ~, -0.1241 ] - [ -7.5632, ~, ~, ~, -4.4430, ~, ~, ~, ~, -0.2969 ] - [ -4.6818, ~, ~, ~, -2.2185, ~, ~, ~, ~, -0.0283 ] - [ -7.8590, ~, ~, ~, -4.4731, ~, ~, ~, ~, -0.3794 ] - [ -7.3049, ~, ~, ~, -3.7385, ~, ~, ~, ~, -0.1715 ] - [ -6.0437, ~, ~, ~, -2.9711, ~, ~, ~, ~, -0.0908 ] - [ -7.5195, ~, ~, ~, -3.9666, ~, ~, ~, ~, 0.2641 ] - [ -6.0768, ~, ~, ~, -2.9332, ~, ~, ~, ~, -0.1310 ] - [ -10.1673, ~, ~, ~, -5.8082, ~, ~, ~, ~, -0.6108 ] - [ -8.8983, ~, ~, ~, -4.6202, ~, ~, ~, ~, -0.3063 ] - [ -7.3484, ~, ~, ~, -3.6793, ~, ~, ~, ~, -0.2073 ] - [ -10.4544, ~, ~, ~, -5.8087, ~, ~, ~, ~, -0.1621 ] - [ -2.5808, ~, ~, ~, -1.6584, ~, ~, ~, ~, 0.1770 ] - [ -7.4337, ~, ~, ~, -3.4453, ~, ~, ~, ~, -0.2227 ] - [ -4.5701, ~, ~, ~, -2.6591, ~, ~, ~, ~, -0.1893 ] - [ -5.5266, ~, ~, ~, -2.5207, ~, ~, ~, ~, -0.0935 ] - [ -3.3933, ~, ~, ~, -1.7900, ~, ~, ~, ~, -0.0529 ] - [ -3.9181, ~, ~, ~, -1.9772, ~, ~, ~, ~, -0.1036 ] - [ -2.4196, ~, ~, ~, -1.0446, ~, ~, ~, ~, 0.2158 ] - [ -3.8852, ~, ~, ~, -1.8466, ~, ~, ~, ~, 0.0598 ] - [ -3.4159, ~, ~, ~, -1.6102, ~, ~, ~, ~, -0.0958 ] - [ -4.1946, ~, ~, ~, -2.1347, ~, ~, ~, ~, -0.1817 ] - [ -3.5878, ~, ~, ~, -1.6933, ~, ~, ~, ~, -0.0935 ] - [ -2.6772, ~, ~, ~, -1.2658, ~, ~, ~, ~, -0.0883 ] - [ -6.9156, ~, ~, ~, -3.1283, ~, ~, ~, ~, -0.0831 ] - [ -6.7610, ~, ~, ~, -3.0509, ~, ~, ~, ~, -0.0878 ] - [ -6.0231, ~, ~, ~, -2.6624, ~, ~, ~, ~, -0.0949 ] - [ -8.4074, ~, ~, ~, -3.8038, ~, ~, ~, ~, -0.0900 ] - [ -3.4073, ~, ~, ~, -1.4968, ~, ~, ~, ~, -0.0239 ] - [ -3.0717, ~, ~, ~, -1.2565, ~, ~, ~, ~, 0.1730 ] - [ -3.8703, ~, ~, ~, -1.6679, ~, ~, ~, ~, -0.0789 ] "corr_MP2/CBS(aTQZ)": - [ -4.8404, -4.8058, -4.6882, -4.5019, -4.2637, -3.9901, -3.6959, -2.8024, -1.6095, -0.4750 ] - [ -1.6774, -1.4843, -1.2536, -1.0050, -0.7544, -0.5134, -0.2896, 0.2472, 0.7336, 0.9096 ] - [ -3.3941, -3.2050, -2.9612, -2.6812, -2.3823, -2.0791, -1.7827, -0.9997, -0.1334, 0.5062 ] - [ -5.4582, -5.1495, -4.7875, -4.3937, -3.9876, -3.5847, -3.1967, -2.1850, -1.0597, -0.1480 ] - [ -3.0061, -2.6084, -2.2091, -1.8249, -1.4669, -1.1408, -0.8491, -0.1684, 0.4809, 0.8685 ] - [ -9.4691, -8.1129, -6.9331, -5.9135, -5.0366, -4.2846, -3.6409, -2.2168, -0.9300, -0.0769 ] - [ -4.0986, -3.5172, -2.9649, -2.4533, -1.9897, -1.5771, -1.2151, -0.3996, 0.3186, 0.6846 ] - [ -5.6067, -5.0699, -4.5293, -4.0004, -3.4960, -3.0251, -2.5933, -1.5448, -0.4860, 0.2673 ] - [ -10.5045, -9.2283, -8.0749, -7.0443, -6.1321, -5.3305, -4.6296, -3.0256, -1.4832, -0.3330 ] - [ -4.1445, -3.4768, -2.8607, -2.3056, -1.8151, -1.3881, -1.0206, -0.2180, 0.4482, 0.7314 ] - [ -5.6153, -4.9333, -4.2789, -3.6660, -3.1037, -2.5962, -2.1445, -1.0963, -0.1116, 0.4979 ] - [ -5.2918, -4.5457, -3.8569, -3.2340, -2.6801, -2.1940, -1.7717, -0.8295, 0.0009, 0.4601 ] - [ -6.0630, -5.2697, -4.5346, -3.8699, -3.2796, -2.7621, -2.3125, -1.3053, -0.3984, 0.1623 ] - [ -5.7872, -4.9247, -4.1570, -3.4803, -2.8875, -2.3704, -1.9205, -0.8970, 0.0615, 0.6245 ] - [ -7.0736, -5.9199, -4.9480, -4.1307, -3.4440, -2.8672, -2.3828, -1.3466, -0.4691, 0.0429 ] - [ -6.5943, -5.3706, -4.3378, -3.4739, -2.7554, -2.1593, -1.6650, -0.6307, 0.2102, 0.6326 ] - [ -9.7784, -8.6865, -7.7119, -6.8491, -6.0904, -5.4268, -4.8486, -3.5293, -2.2462, -1.1820 ] - [ -5.7301, -5.0378, -4.3889, -3.7885, -3.2402, -2.7457, -2.3045, -1.2756, -0.3016, 0.3189 ] - [ -6.8446, -5.9430, -5.1385, -4.4285, -3.8078, -3.2692, -2.8042, -1.7652, -0.8099, -0.1453 ] - [ -9.4426, -8.3377, -7.3674, -6.5215, -5.7873, -5.1508, -4.5985, -3.3298, -2.0325, -0.8305 ] - [ -6.8591, -5.8901, -5.0260, -4.2642, -3.5993, -3.0238, -2.5287, -1.4341, -0.4649, 0.1404 ] - [ -15.2440, -13.4395, -11.8123, -10.3554, -9.0598, -7.9143, -6.9062, -4.5730, -2.2941, -0.5755 ] - [ -7.5029, -6.4423, -5.4966, -4.6633, -3.9362, -3.3067, -2.7650, -1.5673, -0.5066, 0.1528 ] - [ -8.3363, -7.4031, -6.5343, -5.7372, -5.0152, -4.3684, -3.7943, -2.4569, -1.1587, -0.2221 ] - [ -12.7853, -11.7179, -10.6838, -9.6948, -8.7613, -7.8911, -7.0885, -5.0884, -2.9017, -0.9838 ] - [ -12.0682, -10.8367, -9.7006, -8.6653, -7.7314, -6.8955, -6.1516, -4.3915, -2.5727, -0.9857 ] - [ -10.5493, -9.5450, -8.5886, -7.6904, -6.8583, -6.0965, -5.4061, -3.7372, -2.0043, -0.5964 ] - [ -7.5676, -6.4600, -5.4693, -4.5929, -3.8254, -3.1591, -2.5848, -1.3167, -0.2160, 0.3900 ] - [ -14.8392, -13.7238, -12.6301, -11.5686, -10.5512, -9.5882, -8.6868, -6.3812, -3.7528, -1.3228 ] - [ -8.0780, -6.6689, -5.4933, -4.5141, -3.6994, -3.0218, -2.4583, -1.2734, -0.2990, 0.2323 ] - [ -11.8591, -10.1706, -8.7351, -7.5145, -6.4759, -5.5912, -4.8360, -3.1581, -1.5726, -0.3496 ] - [ -11.2560, -10.1438, -9.1285, -8.2082, -7.3795, -6.6376, -5.9767, -4.4132, -2.8161, -1.4498 ] - [ -11.4958, -10.1303, -8.9240, -7.8646, -6.9393, -6.1342, -5.4357, -3.8549, -2.3503, -1.1646 ] - [ -12.6780, -11.1753, -9.8488, -8.6841, -7.6659, -6.7789, -6.0084, -4.2617, -2.5948, -1.2794 ] - [ -12.1033, -10.3750, -8.9247, -7.7078, -6.6856, -5.8259, -5.1011, -3.5285, -2.1117, -1.0392 ] - [ -7.2272, -6.0487, -5.0378, -4.1810, -3.4613, -2.8603, -2.3598, -1.3065, -0.4196, 0.1524 ] - [ -2.9392, -3.0576, -3.0961, -3.0631, -2.9717, -2.8358, -2.6691, -2.0930, -1.2361, -0.3432 ] - [ 0.3239, -0.4055, -1.0316, -1.5436, -1.9403, -2.2274, -2.4156, -2.5251, -1.9631, -0.7934 ] - [ -6.2411, -5.5206, -4.8561, -4.2513, -3.7073, -3.2228, -2.7945, -1.8016, -0.8337, -0.1091 ] - [ -6.0593, -5.3233, -4.6511, -4.0450, -3.5046, -3.0272, -2.6084, -1.6489, -0.7316, -0.0674 ] - [ -7.2212, -6.3106, -5.4946, -4.7710, -4.1351, -3.5798, -3.0972, -2.0044, -0.9705, -0.2132 ] - [ -5.6538, -4.9776, -4.3651, -3.8165, -3.3299, -2.9016, -2.5268, -1.6682, -0.8317, -0.1699 ] - [ -7.5430, -6.8926, -6.2624, -5.6594, -5.0905, -4.5607, -4.0729, -2.8649, -1.5634, -0.4404 ] - [ -7.0024, -6.6326, -6.2336, -5.8184, -5.3995, -4.9875, -4.5903, -3.5302, -2.2401, -0.9107 ] - [ -9.4950, -8.5336, -7.6363, -6.8095, -6.0564, -5.3769, -4.7685, -3.3226, -1.8411, -0.6074 ] - [ -5.4659, -5.2054, -4.9032, -4.5754, -4.2365, -3.8985, -3.5701, -2.6917, -1.6318, -0.5701 ] - [ 0.9554, 0.4255, -0.0444, -0.4407, -0.7586, -1.0000, -1.1709, -1.3554, -1.1092, -0.4392 ] - [ -4.6219, -4.0126, -3.4626, -2.9742, -2.5462, -2.1746, -1.8540, -1.1390, -0.4828, -0.0300 ] - [ -4.0294, -3.6754, -3.3152, -2.9635, -2.6304, -2.3223, -2.0422, -1.3694, -0.6841, -0.1447 ] - [ -5.8246, -4.7328, -3.8217, -3.0691, -2.4511, -1.9452, -1.5313, -0.6866, -0.0280, 0.2934 ] - [ -6.1644, -5.7537, -5.3464, -4.9404, -4.5379, -4.1433, -3.7615, -2.7340, -1.5077, -0.4082 ] - [ -8.5137, -7.6937, -6.9259, -6.2108, -5.5499, -4.9439, -4.3928, -3.0506, -1.6391, -0.4603 ] - [ -5.1168, -4.3685, -3.7128, -3.1416, -2.6474, -2.2227, -1.8596, -1.0655, -0.3702, 0.0637 ] - [ -9.4791, -8.2363, -7.1480, -6.1979, -5.3708, -4.6528, -4.0309, -2.6294, -1.3171, -0.3573 ] - [ -7.4518, -6.3884, -5.4689, -4.6765, -3.9957, -3.4125, -2.9142, -1.8199, -0.8435, -0.1786 ] - [ -8.0528, -6.8915, -5.8867, -5.0221, -4.2822, -3.6519, -3.1165, -1.9492, -0.9050, -0.1552 ] - [ -7.4364, -6.0694, -4.9596, -4.0622, -3.3372, -2.7506, -2.2744, -1.3055, -0.5209, -0.0185 ] - [ -7.4990, -6.7188, -5.9857, -5.3089, -4.6935, -4.1407, -3.6486, -2.4925, -1.3296, -0.3786 ] - [ -7.3532, -6.5279, -5.7657, -5.0732, -4.4523, -3.9013, -3.4158, -2.2928, -1.1881, -0.3112 ] - [ -6.3744, -5.6702, -5.0242, -4.4416, -3.9233, -3.4665, -3.0666, -2.1455, -1.2225, -0.4124 ] - [ -5.4247, -4.6861, -4.0385, -3.4768, -2.9930, -2.5784, -2.2239, -1.4397, -0.7193, -0.1964 ] - [ -5.0714, -4.1951, -3.4696, -2.8713, -2.3782, -1.9716, -1.6356, -0.9325, -0.3457, 0.0160 ] - [ -8.4655, -7.3647, -6.3949, -5.5486, -4.8155, -4.1836, -3.6402, -2.4267, -1.2867, -0.4080 ] - [ -6.4108, -5.6475, -4.9663, -4.3665, -3.8437, -3.3906, -2.9992, -2.1133, -1.2392, -0.4677 ] - [ -8.5093, -7.2975, -6.2525, -5.3572, -4.5933, -3.9428, -3.3890, -2.1708, -1.0592, -0.2585 ] - [ -6.0029, -5.5785, -5.1438, -4.7086, -4.2832, -3.8763, -3.4944, -2.5269, -1.4664, -0.5353 ] - [ -6.6319, -5.6433, -4.7990, -4.0825, -3.4768, -2.9657, -2.5344, -1.5992, -0.7658, -0.1804 ] - [ -6.4898, -5.4996, -4.6565, -3.9431, -3.3412, -2.8341, -2.4065, -1.4815, -0.6634, -0.1072 ] - [ -6.8254, -5.7768, -4.8915, -4.1468, -3.5214, -2.9959, -2.5535, -1.5973, -0.7505, -0.1708 ] - [ -5.7550, -4.8453, -4.0837, -3.4490, -2.9209, -2.4810, -2.1136, -1.3276, -0.6313, -0.1293 ] - [ -7.7536, -6.8169, -5.9695, -5.2109, -4.5383, -3.9470, -3.4303, -2.2538, -1.1362, -0.3001 ] - [ -4.8205, -4.0002, -3.3158, -2.7480, -2.2787, -1.8913, -1.5717, -0.9079, -0.3634, -0.0331 ] - [ -8.0490, -6.9980, -6.0732, -5.2659, -4.5660, -3.9622, -3.4430, -2.2855, -1.2063, -0.3852 ] - [ -7.4558, -6.2999, -5.3214, -4.4964, -3.8026, -3.2201, -2.7314, -1.6848, -0.7775, -0.1740 ] - [ -6.1891, -5.1773, -4.3295, -3.6220, -3.0329, -2.5431, -2.1357, -1.2768, -0.5529, -0.0945 ] - [ -7.7347, -6.6408, -5.6716, -4.8203, -4.0783, -3.4357, -2.8816, -1.6461, -0.5162, 0.2527 ] - [ -6.2059, -5.1633, -4.2983, -3.5825, -2.9910, -2.5027, -2.0996, -1.2614, -0.5712, -0.1342 ] - [ -10.3410, -8.9801, -7.7981, -6.7757, -5.8940, -5.1356, -4.4840, -3.0308, -1.6695, -0.6129 ] - [ -9.0374, -7.6564, -6.4905, -5.5081, -4.6816, -3.9870, -3.4031, -2.1498, -1.0568, -0.3069 ] - [ -7.4828, -6.2802, -5.2752, -4.4369, -3.7385, -3.1572, -2.6731, -1.6503, -0.7827, -0.2093 ] - [ -10.6532, -9.2200, -7.9635, -6.8670, -5.9140, -5.0884, -4.3750, -2.7724, -1.2721, -0.1686 ] - [ -2.7781, -2.5609, -2.3083, -2.0391, -1.7693, -1.5107, -1.2712, -0.6960, -0.1575, 0.1686 ] - [ -7.6284, -6.2450, -5.1326, -4.2396, -3.5223, -2.9442, -2.4759, -1.5246, -0.7484, -0.2241 ] - [ -4.7877, -4.2154, -3.6866, -3.2064, -2.7777, -2.4005, -2.0721, -1.3376, -0.6715, -0.1982 ] - [ -5.6858, -4.6259, -3.7856, -3.1176, -2.5837, -2.1542, -1.8061, -1.0942, -0.5007, -0.0967 ] - [ -3.5846, -3.0904, -2.6410, -2.2404, -1.8897, -1.5875, -1.3301, -0.7788, -0.3245, -0.0590 ] - [ -4.0266, -3.3829, -2.8431, -2.3935, -2.0198, -1.7092, -1.4503, -0.9005, -0.4257, -0.1049 ] - [ -2.5713, -2.1370, -1.7472, -1.4067, -1.1154, -0.8699, -0.6654, -0.2435, 0.0772, 0.2109 ] - [ -4.0077, -3.3416, -2.7748, -2.2979, -1.8997, -1.5684, -1.2932, -0.7151, -0.2325, 0.0561 ] - [ -3.4933, -2.8733, -2.3723, -1.9678, -1.6403, -1.3743, -1.1572, -0.7107, -0.3415, -0.0967 ] - [ -4.3479, -3.6725, -3.0980, -2.6136, -2.2083, -1.8710, -1.5911, -1.0059, -0.5190, -0.1856 ] - [ -3.6544, -3.0032, -2.4806, -2.0594, -1.7180, -1.4398, -1.2118, -0.7400, -0.3480, -0.0943 ] - [ -2.7520, -2.2514, -1.8568, -1.5442, -1.2948, -1.0940, -0.9308, -0.5941, -0.3032, -0.0892 ] - [ -7.1014, -5.7860, -4.7301, -3.8826, -3.2005, -2.6491, -2.2010, -1.2865, -0.5452, -0.0863 ] - [ -6.9321, -5.6415, -4.6084, -3.7808, -3.1157, -2.5785, -2.1423, -1.2529, -0.5332, -0.0906 ] - [ -6.1759, -4.9971, -4.0605, -3.3151, -2.7198, -2.2419, -1.8562, -1.0789, -0.4641, -0.0959 ] - [ -8.5529, -6.9905, -5.7243, -4.6965, -3.8605, -3.1791, -2.6226, -1.4881, -0.5948, -0.0924 ] - [ -3.5113, -2.8477, -2.3121, -1.8814, -1.5351, -1.2563, -1.0313, -0.5793, -0.2266, -0.0253 ] - [ -3.2294, -2.6220, -2.1092, -1.6815, -1.3283, -1.0389, -0.8031, -0.3307, 0.0182, 0.1685 ] - [ -3.9436, -3.1704, -2.5592, -2.0758, -1.6928, -1.3882, -1.1450, -0.6650, -0.2978, -0.0792 ] "corr_MP2/CBS(aQ5Z)": - [ -4.8515, ~, ~, ~, -4.2578, ~, ~, ~, ~, -0.4684 ] - [ -1.6900, ~, ~, ~, -0.7562, ~, ~, ~, ~, 0.9093 ] - [ -3.4126, ~, ~, ~, -2.3828, ~, ~, ~, ~, 0.5073 ] - [ -5.4746, ~, ~, ~, -3.9940, ~, ~, ~, ~, -0.1474 ] - [ -3.0221, ~, ~, ~, -1.4754, ~, ~, ~, ~, 0.8669 ] - [ -9.4682, ~, ~, ~, -5.0381, ~, ~, ~, ~, -0.0773 ] - [ -4.1143, ~, ~, ~, -1.9942, ~, ~, ~, ~, 0.6838 ] - [ -5.6313, ~, ~, ~, -3.5014, ~, ~, ~, ~, 0.2674 ] - [ -10.5222, ~, ~, ~, -6.1417, ~, ~, ~, ~, -0.3344 ] - [ -4.1480, ~, ~, ~, -1.8163, ~, ~, ~, ~, 0.7321 ] - [ -5.6219, ~, ~, ~, -3.1028, ~, ~, ~, ~, 0.4990 ] - [ -5.2934, ~, ~, ~, -2.6789, ~, ~, ~, ~, 0.4613 ] - [ -6.0747, ~, ~, ~, -3.2857, ~, ~, ~, ~, 0.1616 ] - [ -5.7891, ~, ~, ~, -2.8852, ~, ~, ~, ~, 0.6254 ] - [ -7.0923, ~, ~, ~, -3.4477, ~, ~, ~, ~, 0.0457 ] - [ -6.6091, ~, ~, ~, -2.7665, ~, ~, ~, ~, 0.6316 ] - [ -9.7516, ~, ~, ~, -6.0754, ~, ~, ~, ~, -1.1802 ] - [ -5.7274, ~, ~, ~, -3.2321, ~, ~, ~, ~, 0.3181 ] - [ -6.8400, ~, ~, ~, -3.8029, ~, ~, ~, ~, -0.1419 ] - [ -9.4476, ~, ~, ~, -5.7901, ~, ~, ~, ~, -0.8293 ] - [ -6.8646, ~, ~, ~, -3.6021, ~, ~, ~, ~, 0.1385 ] - [ -15.2576, ~, ~, ~, -9.0663, ~, ~, ~, ~, -0.5768 ] - [ -7.5007, ~, ~, ~, -3.9345, ~, ~, ~, ~, 0.1515 ] - [ -8.3353, ~, ~, ~, -5.0071, ~, ~, ~, ~, -0.2178 ] - [ -12.8013, ~, ~, ~, -8.7658, ~, ~, ~, ~, -0.9831 ] - [ -12.0657, ~, ~, ~, -7.7279, ~, ~, ~, ~, -0.9836 ] - [ -10.5554, ~, ~, ~, -6.8546, ~, ~, ~, ~, -0.5941 ] - [ -7.5573, ~, ~, ~, -3.8204, ~, ~, ~, ~, 0.3918 ] - [ -14.8663, ~, ~, ~, -10.5653, ~, ~, ~, ~, -1.3233 ] - [ -8.0739, ~, ~, ~, -3.6983, ~, ~, ~, ~, 0.2313 ] - [ -11.8734, ~, ~, ~, -6.4849, ~, ~, ~, ~, -0.3496 ] - [ -11.2413, ~, ~, ~, -7.3732, ~, ~, ~, ~, -1.4537 ] - [ -11.4979, ~, ~, ~, -6.9394, ~, ~, ~, ~, -1.1677 ] - [ -12.6728, ~, ~, ~, -7.6595, ~, ~, ~, ~, -1.2819 ] - [ -12.0869, ~, ~, ~, -6.6782, ~, ~, ~, ~, -1.0415 ] - [ -7.2522, ~, ~, ~, -3.4752, ~, ~, ~, ~, 0.1535 ] - [ -2.9905, ~, ~, ~, -2.9939, ~, ~, ~, ~, -0.3440 ] - [ 0.2564, ~, ~, ~, -1.9825, ~, ~, ~, ~, -0.7928 ] - [ -6.2656, ~, ~, ~, -3.7160, ~, ~, ~, ~, -0.1089 ] - [ -6.0797, ~, ~, ~, -3.5127, ~, ~, ~, ~, -0.0673 ] - [ -7.2365, ~, ~, ~, -4.1385, ~, ~, ~, ~, -0.2115 ] - [ -5.6806, ~, ~, ~, -3.3396, ~, ~, ~, ~, -0.1681 ] - [ -7.5871, ~, ~, ~, -5.1077, ~, ~, ~, ~, -0.4420 ] - [ -7.0291, ~, ~, ~, -5.4061, ~, ~, ~, ~, -0.9089 ] - [ -9.5193, ~, ~, ~, -6.0641, ~, ~, ~, ~, -0.6069 ] - [ -5.5053, ~, ~, ~, -4.2503, ~, ~, ~, ~, -0.5696 ] - [ 0.9055, ~, ~, ~, -0.7780, ~, ~, ~, ~, -0.4188 ] - [ -4.6334, ~, ~, ~, -2.5514, ~, ~, ~, ~, -0.0296 ] - [ -4.0543, ~, ~, ~, -2.6386, ~, ~, ~, ~, -0.1436 ] - [ -5.8421, ~, ~, ~, -2.4597, ~, ~, ~, ~, 0.2927 ] - [ -6.1802, ~, ~, ~, -4.5357, ~, ~, ~, ~, -0.4058 ] - [ -8.5238, ~, ~, ~, -5.5435, ~, ~, ~, ~, -0.4588 ] - [ -5.1162, ~, ~, ~, -2.6413, ~, ~, ~, ~, 0.0648 ] - [ -9.4743, ~, ~, ~, -5.3677, ~, ~, ~, ~, -0.3575 ] - [ -7.4501, ~, ~, ~, -3.9956, ~, ~, ~, ~, -0.1799 ] - [ -8.0516, ~, ~, ~, -4.2652, ~, ~, ~, ~, -0.1426 ] - [ -7.4517, ~, ~, ~, -3.3404, ~, ~, ~, ~, -0.0165 ] - [ -7.5286, ~, ~, ~, -4.7071, ~, ~, ~, ~, -0.3799 ] - [ -7.3763, ~, ~, ~, -4.4636, ~, ~, ~, ~, -0.3127 ] - [ -6.4058, ~, ~, ~, -3.9396, ~, ~, ~, ~, -0.4122 ] - [ -5.4274, ~, ~, ~, -2.9951, ~, ~, ~, ~, -0.1957 ] - [ -5.0795, ~, ~, ~, -2.3794, ~, ~, ~, ~, 0.0164 ] - [ -8.4814, ~, ~, ~, -4.8255, ~, ~, ~, ~, -0.4088 ] - [ -6.4321, ~, ~, ~, -3.8573, ~, ~, ~, ~, -0.4669 ] - [ -8.5115, ~, ~, ~, -4.5933, ~, ~, ~, ~, -0.2561 ] - [ -6.0204, ~, ~, ~, -4.2770, ~, ~, ~, ~, -0.5226 ] - [ -6.6379, ~, ~, ~, -3.4788, ~, ~, ~, ~, -0.1793 ] - [ -6.4937, ~, ~, ~, -3.3431, ~, ~, ~, ~, -0.1058 ] - [ -6.8280, ~, ~, ~, -3.5212, ~, ~, ~, ~, -0.1690 ] - [ -5.7641, ~, ~, ~, -2.9251, ~, ~, ~, ~, -0.1273 ] - [ -7.7520, ~, ~, ~, -4.5332, ~, ~, ~, ~, -0.2986 ] - [ -4.8076, ~, ~, ~, -2.2733, ~, ~, ~, ~, -0.0321 ] - [ -8.0393, ~, ~, ~, -4.5602, ~, ~, ~, ~, -0.3838 ] - [ -7.4393, ~, ~, ~, -3.7938, ~, ~, ~, ~, -0.1710 ] - [ -6.1755, ~, ~, ~, -3.0266, ~, ~, ~, ~, -0.0926 ] - [ -7.7296, ~, ~, ~, -4.0735, ~, ~, ~, ~, 0.2533 ] - [ -6.2014, ~, ~, ~, -2.9891, ~, ~, ~, ~, -0.1343 ] - [ -10.3378, ~, ~, ~, -5.8939, ~, ~, ~, ~, -0.6139 ] - [ -9.0276, ~, ~, ~, -4.6750, ~, ~, ~, ~, -0.3054 ] - [ -7.4756, ~, ~, ~, -3.7342, ~, ~, ~, ~, -0.2086 ] - [ -10.6530, ~, ~, ~, -5.9136, ~, ~, ~, ~, -0.1710 ] - [ -2.8050, ~, ~, ~, -1.7791, ~, ~, ~, ~, 0.1693 ] - [ -7.6368, ~, ~, ~, -3.5232, ~, ~, ~, ~, -0.2238 ] - [ -4.7984, ~, ~, ~, -2.7756, ~, ~, ~, ~, -0.1930 ] - [ -5.7056, ~, ~, ~, -2.5902, ~, ~, ~, ~, -0.0974 ] - [ -3.5776, ~, ~, ~, -1.8788, ~, ~, ~, ~, -0.0535 ] - [ -4.0325, ~, ~, ~, -2.0223, ~, ~, ~, ~, -0.1052 ] - [ -2.5841, ~, ~, ~, -1.1252, ~, ~, ~, ~, 0.2098 ] - [ -4.0167, ~, ~, ~, -1.9062, ~, ~, ~, ~, 0.0555 ] - [ -3.5008, ~, ~, ~, -1.6423, ~, ~, ~, ~, -0.0969 ] - [ -4.3394, ~, ~, ~, -2.2023, ~, ~, ~, ~, -0.1830 ] - [ -3.6591, ~, ~, ~, -1.7182, ~, ~, ~, ~, -0.0944 ] - [ -2.7620, ~, ~, ~, -1.2981, ~, ~, ~, ~, -0.0895 ] - [ -7.1193, ~, ~, ~, -3.2072, ~, ~, ~, ~, -0.0877 ] - [ -6.9484, ~, ~, ~, -3.1207, ~, ~, ~, ~, -0.0915 ] - [ -6.1867, ~, ~, ~, -2.7188, ~, ~, ~, ~, -0.0962 ] - [ -8.5665, ~, ~, ~, -3.8673, ~, ~, ~, ~, -0.0933 ] - [ -3.5051, ~, ~, ~, -1.5337, ~, ~, ~, ~, -0.0251 ] - [ -3.2244, ~, ~, ~, -1.3269, ~, ~, ~, ~, 0.1685 ] - [ -3.9441, ~, ~, ~, -1.6939, ~, ~, ~, ~, -0.0795 ] # MP2 correlation energy spin components "corr_MP2_os/aDZ": - [ 0.0133, -0.4047, -0.7080, -0.9140, -1.0410, -1.1066, -1.1256, -1.0157, -0.6620, -0.1957 ] - [ 2.4942, 2.1405, 1.8773, 1.6820, 1.5367, 1.4278, 1.3453, 1.1924, 1.0601, 0.8740 ] - [ 1.6754, 1.3085, 1.0405, 0.8505, 0.7198, 0.6331, 0.5785, 0.5265, 0.5627, 0.6067 ] - [ 0.4413, 0.1225, -0.0958, -0.2361, -0.3178, -0.3567, -0.3650, -0.2911, -0.0970, 0.1237 ] - [ 1.2173, 1.0316, 0.9103, 0.8335, 0.7872, 0.7619, 0.7509, 0.7608, 0.8088, 0.8168 ] - [ -2.3831, -2.1227, -1.8765, -1.6475, -1.4370, -1.2452, -1.0718, -0.6500, -0.1989, 0.1393 ] - [ 1.0449, 0.9040, 0.8190, 0.7717, 0.7491, 0.7419, 0.7438, 0.7677, 0.7896, 0.7242 ] - [ 0.4654, 0.2693, 0.1471, 0.0795, 0.0503, 0.0470, 0.0607, 0.1459, 0.2863, 0.3988 ] - [ -2.8231, -2.5736, -2.3179, -2.0679, -1.8307, -1.6102, -1.4082, -0.9141, -0.3900, 0.0260 ] - [ 0.4854, 0.4393, 0.4335, 0.4514, 0.4820, 0.5181, 0.5553, 0.6511, 0.7324, 0.6978 ] - [ -0.1249, -0.1937, -0.2078, -0.1865, -0.1434, -0.0886, -0.0285, 0.1462, 0.3497, 0.4798 ] - [ -0.3034, -0.2996, -0.2600, -0.2006, -0.1319, -0.0608, 0.0085, 0.1863, 0.3674, 0.4522 ] - [ -0.7030, -0.6891, -0.6354, -0.5604, -0.4760, -0.3895, -0.3054, -0.0870, 0.1517, 0.3066 ] - [ -0.2976, -0.1912, -0.0823, 0.0226, 0.1198, 0.2075, 0.2851, 0.4617, 0.6178, 0.6365 ] - [ -1.6968, -1.4286, -1.2011, -1.0081, -0.8443, -0.7048, -0.5855, -0.3151, -0.0482, 0.1160 ] - [ -0.5008, -0.3775, -0.2533, -0.1355, -0.0274, 0.0696, 0.1555, 0.3570, 0.5541, 0.6156 ] - [ -3.9358, -3.6241, -3.3240, -3.0414, -2.7797, -2.5407, -2.3241, -1.7960, -1.2176, -0.6530 ] - [ -0.5120, -0.5138, -0.4813, -0.4265, -0.3595, -0.2875, -0.2153, -0.0201, 0.2033, 0.3699 ] - [ -1.3738, -1.2501, -1.1229, -0.9990, -0.8828, -0.7768, -0.6820, -0.4597, -0.2198, 0.0105 ] - [ -2.7240, -2.5012, -2.2943, -2.1064, -1.9376, -1.7864, -1.6506, -1.3139, -0.9002, -0.4061 ] - [ -1.3035, -1.1490, -0.9914, -0.8395, -0.6984, -0.5703, -0.4556, -0.1842, 0.0874, 0.2726 ] - [ -4.6849, -4.2246, -3.7828, -3.3672, -2.9826, -2.6312, -2.3134, -1.5444, -0.7282, -0.0628 ] - [ -1.8262, -1.6090, -1.3949, -1.1927, -1.0071, -0.8400, -0.6909, -0.3397, 0.0104, 0.2547 ] - [ -1.8707, -1.7836, -1.6672, -1.5353, -1.3981, -1.2627, -1.1339, -0.8054, -0.4274, -0.0554 ] - [ -3.4290, -3.3766, -3.2661, -3.1146, -2.9371, -2.7459, -2.5505, -1.9968, -1.2810, -0.4825 ] - [ -3.8511, -3.6357, -3.4009, -3.1617, -2.9270, -2.7021, -2.4895, -1.9333, -1.2545, -0.5246 ] - [ -2.6374, -2.5686, -2.4547, -2.3121, -2.1540, -1.9902, -1.8280, -1.3887, -0.8497, -0.2744 ] - [ -1.7845, -1.5775, -1.3699, -1.1702, -0.9839, -0.8136, -0.6603, -0.2983, 0.0519, 0.2720 ] - [ -4.1387, -4.1027, -3.9984, -3.8425, -3.6509, -3.4376, -3.2143, -2.5577, -1.6651, -0.6420 ] - [ -1.9370, -1.5545, -1.2398, -0.9805, -0.7668, -0.5904, -0.4443, -0.1346, 0.1427, 0.2973 ] - [ -2.6715, -2.2750, -1.9498, -1.6826, -1.4620, -1.2787, -1.1247, -0.7808, -0.4084, -0.0267 ] - [ -4.3770, -4.0851, -3.7966, -3.5197, -3.2598, -3.0195, -2.7997, -2.2536, -1.6187, -0.9175 ] - [ -4.5116, -4.0859, -3.6959, -3.3440, -3.0300, -2.7518, -2.5062, -1.9271, -1.3094, -0.7075 ] - [ -5.3345, -4.8283, -4.3664, -3.9499, -3.5779, -3.2475, -2.9550, -2.2621, -1.5207, -0.8110 ] - [ -5.1949, -4.5306, -3.9749, -3.5101, -3.1204, -2.7914, -2.5111, -1.8775, -1.2309, -0.6400 ] - [ -0.1104, -0.0569, -0.0009, 0.0518, 0.0982, 0.1373, 0.1691, 0.2308, 0.2863, 0.3327 ] - [ 2.2794, 1.6969, 1.2295, 0.8633, 0.5824, 0.3711, 0.2156, -0.0248, -0.0752, 0.0346 ] - [ 4.9671, 3.9731, 3.1090, 2.3760, 1.7675, 1.2720, 0.8753, 0.1384, -0.2217, -0.1084 ] - [ -0.3162, -0.3990, -0.4353, -0.4398, -0.4233, -0.3938, -0.3568, -0.2346, -0.0663, 0.1001 ] - [ -0.4583, -0.5098, -0.5210, -0.5057, -0.4739, -0.4327, -0.3868, -0.2485, -0.0688, 0.0986 ] - [ -1.6613, -1.5477, -1.4191, -1.2861, -1.1554, -1.0306, -0.9140, -0.6199, -0.2943, -0.0189 ] - [ -0.2574, -0.3299, -0.3646, -0.3740, -0.3665, -0.3482, -0.3234, -0.2354, -0.1014, 0.0543 ] - [ 0.1393, -0.0974, -0.2574, -0.3582, -0.4148, -0.4390, -0.4400, -0.3669, -0.1863, 0.0509 ] - [ -0.0616, -0.3451, -0.5450, -0.6786, -0.7611, -0.8053, -0.8213, -0.7694, -0.5723, -0.2354 ] - [ -2.2040, -2.1253, -2.0115, -1.8779, -1.7355, -1.5914, -1.4503, -1.0695, -0.6087, -0.1554 ] - [ 0.2879, -0.0079, -0.2140, -0.3511, -0.4363, -0.4833, -0.5024, -0.4632, -0.2981, -0.0303 ] - [ 6.2060, 5.3287, 4.5459, 3.8611, 3.2713, 2.7694, 2.3460, 1.4510, 0.7398, 0.3330 ] - [ -0.7405, -0.7024, -0.6453, -0.5792, -0.5104, -0.4429, -0.3789, -0.2171, -0.0418, 0.0917 ] - [ 0.3142, 0.1203, -0.0075, -0.0882, -0.1359, -0.1605, -0.1694, -0.1468, -0.0663, 0.0477 ] - [ -0.0887, -0.0203, 0.0428, 0.0978, 0.1437, 0.1813, 0.2118, 0.2748, 0.3281, 0.3207 ] - [ 0.1861, -0.0535, -0.2338, -0.3616, -0.4453, -0.4932, -0.5135, -0.4724, -0.2943, -0.0388 ] - [ -1.3856, -1.3626, -1.3091, -1.2339, -1.1451, -1.0493, -0.9516, -0.6778, -0.3425, -0.0097 ] - [ -0.6252, -0.5407, -0.4571, -0.3772, -0.3033, -0.2365, -0.1772, -0.0409, 0.0875, 0.1705 ] - [ -2.8527, -2.5173, -2.2164, -1.9490, -1.7130, -1.5063, -1.3260, -0.9141, -0.5041, -0.1389 ] - [ -1.9891, -1.7113, -1.4683, -1.2577, -1.0766, -0.9220, -0.7906, -0.5039, -0.2390, -0.0190 ] - [ -0.9462, -0.7989, -0.6680, -0.5537, -0.4555, -0.3724, -0.3026, -0.1554, -0.0182, 0.1135 ] - [ -1.3032, -1.0437, -0.8371, -0.6741, -0.5461, -0.4451, -0.3642, -0.1947, -0.0313, 0.1012 ] - [ -0.7155, -0.7868, -0.8074, -0.7939, -0.7589, -0.7114, -0.6576, -0.4933, -0.2717, -0.0224 ] - [ -0.9083, -0.9336, -0.9176, -0.8760, -0.8196, -0.7562, -0.6906, -0.5059, -0.2682, -0.0170 ] - [ -0.5021, -0.5639, -0.5874, -0.5868, -0.5714, -0.5472, -0.5184, -0.4250, -0.2765, -0.0629 ] - [ -1.0464, -0.9630, -0.8744, -0.7872, -0.7051, -0.6299, -0.5620, -0.3970, -0.2124, -0.0467 ] - [ -0.8976, -0.7565, -0.6353, -0.5325, -0.4455, -0.3719, -0.3090, -0.1654, -0.0213, 0.0782 ] - [ -1.6648, -1.5410, -1.4104, -1.2815, -1.1590, -1.0451, -0.9407, -0.6813, -0.3836, -0.0980 ] - [ -1.1103, -1.0606, -0.9973, -0.9291, -0.8612, -0.7964, -0.7359, -0.5823, -0.3850, -0.1381 ] - [ -2.2530, -2.0117, -1.7881, -1.5853, -1.4040, -1.2430, -1.1006, -0.7631, -0.4019, -0.0907 ] - [ 0.7452, 0.4441, 0.2196, 0.0564, -0.0592, -0.1390, -0.1922, -0.2561, -0.2441, -0.1384 ] - [ -1.4769, -1.3193, -1.1717, -1.0372, -0.9166, -0.8096, -0.7151, -0.4909, -0.2484, -0.0415 ] - [ -1.5908, -1.3977, -1.2229, -1.0676, -0.9312, -0.8118, -0.7073, -0.4620, -0.2065, -0.0050 ] - [ -2.0531, -1.7921, -1.5630, -1.3633, -1.1897, -1.0387, -0.9070, -0.6011, -0.2914, -0.0537 ] - [ -1.1942, -1.0344, -0.8957, -0.7766, -0.6752, -0.5889, -0.5150, -0.3456, -0.1652, -0.0076 ] - [ -1.5659, -1.4527, -1.3284, -1.2021, -1.0798, -0.9648, -0.8591, -0.5990, -0.3147, -0.0449 ] - [ -1.1036, -0.9183, -0.7630, -0.6340, -0.5273, -0.4391, -0.3658, -0.2091, -0.0631, 0.0376 ] - [ -2.1541, -1.9200, -1.7029, -1.5060, -1.3306, -1.1758, -1.0402, -0.7268, -0.4038, -0.1084 ] - [ -2.2592, -1.9447, -1.6740, -1.4423, -1.2448, -1.0765, -0.9329, -0.6133, -0.3037, -0.0611 ] - [ -1.7249, -1.4626, -1.2405, -1.0534, -0.8961, -0.7639, -0.6526, -0.4090, -0.1788, -0.0100 ] - [ -1.5412, -1.3257, -1.1211, -0.9328, -0.7632, -0.6126, -0.4802, -0.1760, 0.1233, 0.3486 ] - [ -1.9639, -1.6360, -1.3673, -1.1479, -0.9690, -0.8230, -0.7032, -0.4511, -0.2223, -0.0461 ] - [ -3.6787, -3.2397, -2.8533, -2.5164, -2.2248, -1.9734, -1.7569, -1.2668, -0.7707, -0.3077 ] - [ -3.2911, -2.8245, -2.4294, -2.0960, -1.8154, -1.5789, -1.3791, -0.9394, -0.5175, -0.1699 ] - [ -2.5737, -2.1811, -1.8541, -1.5825, -1.3573, -1.1703, -1.0142, -0.6770, -0.3602, -0.1058 ] - [ -3.4233, -2.9898, -2.6017, -2.2584, -1.9575, -1.6955, -1.4682, -0.9508, -0.4335, 0.0145 ] - [ 2.1962, 1.8634, 1.6085, 1.4133, 1.2624, 1.1441, 1.0495, 0.8501, 0.6438, 0.4391 ] - [ -1.2728, -1.0461, -0.8691, -0.7332, -0.6290, -0.5479, -0.4826, -0.3378, -0.1811, -0.0387 ] - [ 1.0314, 0.8543, 0.7221, 0.6223, 0.5451, 0.4831, 0.4312, 0.3089, 0.1790, 0.0957 ] - [ -0.6481, -0.5161, -0.4187, -0.3470, -0.2931, -0.2504, -0.2145, -0.1269, -0.0239, 0.0551 ] - [ 1.2906, 1.1068, 0.9638, 0.8503, 0.7578, 0.6798, 0.6119, 0.4466, 0.2655, 0.1206 ] - [ -0.5346, -0.4864, -0.4399, -0.3971, -0.3584, -0.3230, -0.2900, -0.2013, -0.0926, -0.0038 ] - [ 1.2269, 1.0815, 0.9710, 0.8839, 0.8129, 0.7529, 0.7007, 0.5750, 0.4421, 0.3029 ] - [ -0.1959, -0.1447, -0.0965, -0.0538, -0.0176, 0.0124, 0.0372, 0.0920, 0.1499, 0.1667 ] - [ -0.7951, -0.6739, -0.5757, -0.4963, -0.4312, -0.3767, -0.3299, -0.2222, -0.1141, -0.0309 ] - [ -0.0583, -0.0499, -0.0396, -0.0306, -0.0247, -0.0228, -0.0247, -0.0419, -0.0579, -0.0415 ] - [ -1.1090, -0.9378, -0.7991, -0.6848, -0.5890, -0.5076, -0.4378, -0.2811, -0.1354, -0.0354 ] - [ -0.4480, -0.3792, -0.3288, -0.2910, -0.2609, -0.2356, -0.2131, -0.1570, -0.0905, -0.0274 ] - [ -1.0607, -0.8648, -0.7098, -0.5878, -0.4907, -0.4114, -0.3444, -0.1894, -0.0322, 0.0671 ] - [ -1.1880, -0.9803, -0.8150, -0.6834, -0.5767, -0.4879, -0.4118, -0.2345, -0.0589, 0.0505 ] - [ -1.0882, -0.8977, -0.7492, -0.6331, -0.5405, -0.4640, -0.3986, -0.2471, -0.0962, 0.0042 ] - [ -2.6857, -2.1889, -1.7862, -1.4589, -1.1917, -0.9725, -0.7918, -0.4155, -0.1120, 0.0407 ] - [ -0.4730, -0.3679, -0.2872, -0.2259, -0.1791, -0.1430, -0.1143, -0.0527, 0.0072, 0.0386 ] - [ 0.5895, 0.5746, 0.5608, 0.5451, 0.5263, 0.5048, 0.4816, 0.4127, 0.3330, 0.2416 ] - [ -1.2355, -0.9982, -0.8160, -0.6747, -0.5637, -0.4751, -0.4034, -0.2544, -0.1247, -0.0346 ] "corr_MP2_ss/aDZ": - [ -2.1027, -2.0826, -2.0201, -1.9251, -1.8075, -1.6760, -1.5378, -1.1314, -0.6071, -0.1331 ] - [ -1.7069, -1.5359, -1.3572, -1.1803, -1.0117, -0.8551, -0.7126, -0.3720, -0.0455, 0.1587 ] - [ -2.2720, -2.1242, -1.9550, -1.7755, -1.5946, -1.4187, -1.2518, -0.8237, -0.3556, 0.0228 ] - [ -2.9234, -2.7240, -2.5053, -2.2793, -2.0552, -1.8393, -1.6359, -1.1182, -0.5567, -0.1035 ] - [ -1.8640, -1.6459, -1.4342, -1.2358, -1.0543, -0.8908, -0.7453, -0.4056, -0.0740, 0.1701 ] - [ -4.4046, -3.7887, -3.2538, -2.7918, -2.3945, -2.0538, -1.7624, -1.1179, -0.5269, -0.1121 ] - [ -2.7950, -2.4492, -2.1271, -1.8335, -1.5699, -1.3363, -1.1309, -0.6622, -0.2259, 0.0711 ] - [ -3.3112, -2.9968, -2.6869, -2.3900, -2.1118, -1.8556, -1.6226, -1.0600, -0.4873, -0.0440 ] - [ -4.9573, -4.3688, -3.8367, -3.3615, -2.9406, -2.5703, -2.2461, -1.5025, -0.7804, -0.2191 ] - [ -2.6655, -2.2927, -1.9548, -1.6538, -1.3893, -1.1590, -0.9600, -0.5183, -0.1264, 0.1141 ] - [ -3.2493, -2.8732, -2.5191, -2.1927, -1.8967, -1.6315, -1.3961, -0.8483, -0.3212, 0.0534 ] - [ -3.1052, -2.7031, -2.3370, -2.0092, -1.7192, -1.4651, -1.2438, -0.7449, -0.2856, 0.0252 ] - [ -3.2814, -2.8627, -2.4826, -2.1436, -1.8449, -1.5842, -1.3581, -0.8509, -0.3814, -0.0532 ] - [ -3.0984, -2.6988, -2.3420, -2.0256, -1.7462, -1.5003, -1.2843, -0.7828, -0.2839, 0.0816 ] - [ -3.0862, -2.5922, -2.1713, -1.8145, -1.5132, -1.2595, -1.0462, -0.5877, -0.1904, 0.0463 ] - [ -3.4806, -2.8927, -2.3971, -1.9820, -1.6358, -1.3476, -1.1078, -0.5999, -0.1617, 0.1088 ] - [ -4.1592, -3.6956, -3.2788, -2.9079, -2.5808, -2.2944, -2.0449, -1.4782, -0.9344, -0.4871 ] - [ -3.1719, -2.8308, -2.5084, -2.2090, -1.9354, -1.6886, -1.4682, -0.9514, -0.4499, -0.0866 ] - [ -3.2012, -2.7898, -2.4219, -2.0966, -1.8118, -1.5645, -1.3510, -0.8751, -0.4317, -0.1041 ] - [ -4.3294, -3.8322, -3.3951, -3.0137, -2.6820, -2.3939, -2.1432, -1.5643, -0.9638, -0.3957 ] - [ -3.6032, -3.1312, -2.7089, -2.3358, -2.0095, -1.7264, -1.4820, -0.9371, -0.4403, -0.0942 ] - [ -7.0372, -6.2440, -5.5215, -4.8697, -4.2866, -3.7683, -3.3100, -2.2404, -1.1760, -0.3442 ] - [ -3.8707, -3.3572, -2.8999, -2.4973, -2.1461, -1.8419, -1.5796, -0.9949, -0.4612, -0.0921 ] - [ -4.0236, -3.5696, -3.1488, -2.7648, -2.4190, -2.1108, -1.8387, -1.2104, -0.6014, -0.1429 ] - [ -6.0178, -5.5050, -5.0072, -4.5322, -4.0859, -3.6718, -3.2918, -2.3534, -1.3387, -0.4465 ] - [ -5.5656, -4.9947, -4.4707, -3.9957, -3.5691, -3.1883, -2.8496, -2.0472, -1.2120, -0.4677 ] - [ -5.0353, -4.5477, -4.0839, -3.6503, -3.2507, -2.8867, -2.5584, -1.7717, -0.9622, -0.2945 ] - [ -3.8152, -3.2793, -2.7999, -2.3764, -2.0059, -1.6843, -1.4066, -0.7903, -0.2428, 0.0947 ] - [ -6.8949, -6.3672, -5.8464, -5.3411, -4.8584, -4.4037, -3.9803, -2.9069, -1.6940, -0.5758 ] - [ -4.0915, -3.4594, -2.9237, -2.4712, -2.0901, -1.7696, -1.5003, -0.9213, -0.4127, -0.0784 ] - [ -5.9309, -5.1440, -4.4653, -3.8812, -3.3792, -2.9478, -2.5767, -1.7407, -0.9293, -0.2732 ] - [ -4.6218, -4.1628, -3.7396, -3.3542, -3.0065, -2.6954, -2.4188, -1.7682, -1.1111, -0.5518 ] - [ -4.9624, -4.3716, -3.8470, -3.3851, -2.9810, -2.6293, -2.3244, -1.6365, -0.9824, -0.4642 ] - [ -5.4565, -4.8002, -4.2202, -3.7111, -3.2667, -2.8804, -2.5458, -1.7903, -1.0691, -0.5010 ] - [ -4.9525, -4.2461, -3.6533, -3.1566, -2.7403, -2.3905, -2.0953, -1.4498, -0.8549, -0.4011 ] - [ -3.4667, -2.9301, -2.4694, -2.0781, -1.7485, -1.4724, -1.2422, -0.7578, -0.3462, -0.0560 ] - [ -2.0627, -2.0574, -2.0136, -1.9394, -1.8432, -1.7328, -1.6146, -1.2573, -0.7725, -0.2758 ] - [ -0.8081, -1.0633, -1.2653, -1.4135, -1.5115, -1.5651, -1.5818, -1.4782, -1.0923, -0.4699 ] - [ -3.2202, -2.8631, -2.5327, -2.2321, -1.9619, -1.7214, -1.5086, -1.0142, -0.5292, -0.1466 ] - [ -3.1313, -2.7674, -2.4342, -2.1339, -1.8662, -1.6295, -1.4215, -0.9430, -0.4802, -0.1243 ] - [ -3.3769, -2.9568, -2.5804, -2.2473, -1.9549, -1.6999, -1.4784, -0.9771, -0.5015, -0.1431 ] - [ -2.8533, -2.5237, -2.2252, -1.9584, -1.7222, -1.5144, -1.3323, -0.9138, -0.5029, -0.1601 ] - [ -4.0351, -3.6956, -3.3664, -3.0532, -2.7597, -2.4883, -2.2396, -1.6244, -0.9569, -0.3564 ] - [ -3.8679, -3.6473, -3.4139, -3.1766, -2.9421, -2.7155, -2.5000, -1.9338, -1.2567, -0.5565 ] - [ -4.4867, -4.0429, -3.6275, -3.2452, -2.8976, -2.5844, -2.3040, -1.6361, -0.9462, -0.3511 ] - [ -2.9151, -2.7661, -2.5990, -2.4233, -2.2465, -2.0738, -1.9085, -1.4720, -0.9509, -0.4070 ] - [ -1.0275, -1.2041, -1.3380, -1.4293, -1.4815, -1.5002, -1.4915, -1.3584, -1.0082, -0.4832 ] - [ -2.1219, -1.8478, -1.6009, -1.3820, -1.1902, -1.0235, -0.8796, -0.5586, -0.2639, -0.0543 ] - [ -1.9944, -1.8105, -1.6264, -1.4498, -1.2852, -1.1348, -0.9991, -0.6771, -0.3562, -0.1026 ] - [ -2.7902, -2.2989, -1.8872, -1.5452, -1.2630, -1.0311, -0.8409, -0.4504, -0.1368, 0.0418 ] - [ -3.1114, -2.9192, -2.7197, -2.5164, -2.3130, -2.1133, -1.9206, -1.4065, -0.8018, -0.2587 ] - [ -4.1303, -3.7644, -3.4147, -3.0848, -2.7772, -2.4936, -2.2347, -1.6001, -0.9254, -0.3331 ] - [ -2.3884, -2.0624, -1.7725, -1.5174, -1.2949, -1.1025, -0.9370, -0.5721, -0.2474, -0.0303 ] - [ -4.2927, -3.7517, -3.2715, -2.8482, -2.4770, -2.1532, -1.8720, -1.2376, -0.6414, -0.1937 ] - [ -3.2417, -2.7941, -2.4024, -2.0619, -1.7676, -1.5147, -1.2984, -0.8241, -0.4001, -0.1029 ] - [ -3.8739, -3.3384, -2.8730, -2.4718, -2.1279, -1.8344, -1.5846, -1.0384, -0.5425, -0.1648 ] - [ -3.3625, -2.7642, -2.2772, -1.8824, -1.5629, -1.3041, -1.0939, -0.6641, -0.3082, -0.0663 ] - [ -4.0334, -3.6210, -3.2369, -2.8856, -2.5683, -2.2846, -2.0326, -1.4413, -0.8435, -0.3265 ] - [ -3.9433, -3.5130, -3.1186, -2.7627, -2.4452, -2.1641, -1.9167, -1.3438, -0.7728, -0.2900 ] - [ -3.3702, -3.0077, -2.6787, -2.3846, -2.1243, -1.8955, -1.6951, -1.2336, -0.7643, -0.3239 ] - [ -2.5414, -2.1960, -1.8948, -1.6345, -1.4109, -1.2196, -1.0563, -0.6956, -0.3605, -0.1100 ] - [ -2.3365, -1.9447, -1.6203, -1.3525, -1.1318, -0.9497, -0.7991, -0.4824, -0.2112, -0.0323 ] - [ -4.1240, -3.6025, -3.1441, -2.7447, -2.3987, -2.0997, -1.8419, -1.2616, -0.7033, -0.2516 ] - [ -2.9508, -2.6027, -2.2943, -2.0244, -1.7900, -1.5874, -1.4125, -1.0181, -0.6235, -0.2555 ] - [ -4.0395, -3.4813, -2.9999, -2.5870, -2.2341, -1.9328, -1.6758, -1.1066, -0.5745, -0.1718 ] - [ -3.7287, -3.4318, -3.1377, -2.8538, -2.5855, -2.3358, -2.1062, -1.5370, -0.9233, -0.3706 ] - [ -3.1258, -2.6725, -2.2854, -1.9566, -1.6781, -1.4426, -1.2435, -0.8094, -0.4133, -0.1220 ] - [ -3.0546, -2.6056, -2.2228, -1.8981, -1.6236, -1.3915, -1.1953, -0.7667, -0.3765, -0.0959 ] - [ -3.0662, -2.6040, -2.2139, -1.8855, -1.6095, -1.3772, -1.1814, -0.7559, -0.3721, -0.1009 ] - [ -2.6520, -2.2460, -1.9066, -1.6237, -1.3881, -1.1917, -1.0275, -0.6733, -0.3487, -0.1000 ] - [ -3.9866, -3.5285, -3.1119, -2.7378, -2.4055, -2.1125, -1.8558, -1.2681, -0.7008, -0.2506 ] - [ -2.1903, -1.8312, -1.5307, -1.2805, -1.0728, -0.9006, -0.7578, -0.4576, -0.2031, -0.0400 ] - [ -3.7115, -3.2472, -2.8359, -2.4751, -2.1607, -1.8883, -1.6530, -1.1240, -0.6194, -0.2165 ] - [ -3.5444, -3.0139, -2.5640, -2.1840, -1.8637, -1.5938, -1.3664, -0.8746, -0.4351, -0.1246 ] - [ -2.8581, -2.4076, -2.0292, -1.7125, -1.4480, -1.2270, -1.0424, -0.6486, -0.3056, -0.0750 ] - [ -3.7489, -3.2574, -2.8190, -2.4319, -2.0929, -1.7978, -1.5418, -0.9646, -0.4197, -0.0141 ] - [ -2.6654, -2.2235, -1.8565, -1.5530, -1.3027, -1.0962, -0.9257, -0.5684, -0.2654, -0.0676 ] - [ -4.4584, -3.8855, -3.3848, -2.9498, -2.5736, -2.2493, -1.9704, -1.3459, -0.7499, -0.2744 ] - [ -4.0866, -3.4752, -2.9577, -2.5210, -2.1533, -1.8440, -1.5837, -1.0206, -0.5163, -0.1590 ] - [ -3.2956, -2.7752, -2.3393, -1.9754, -1.6723, -1.4199, -1.2095, -0.7614, -0.3705, -0.1045 ] - [ -4.7536, -4.1392, -3.5968, -3.1211, -2.7061, -2.3456, -2.0332, -1.3277, -0.6529, -0.1353 ] - [ -2.2456, -2.0635, -1.8715, -1.6805, -1.4978, -1.3281, -1.1734, -0.8028, -0.4385, -0.1495 ] - [ -3.7484, -3.0980, -2.5730, -2.1501, -1.8092, -1.5333, -1.3084, -0.8422, -0.4421, -0.1539 ] - [ -2.8847, -2.5423, -2.2317, -1.9541, -1.7089, -1.4944, -1.3079, -0.8888, -0.4951, -0.1764 ] - [ -2.7653, -2.2793, -1.8917, -1.5820, -1.3332, -1.1317, -0.9667, -0.6195, -0.3117, -0.0871 ] - [ -2.4461, -2.1221, -1.8341, -1.5816, -1.3626, -1.1742, -1.0132, -0.6622, -0.3496, -0.1168 ] - [ -1.9684, -1.6636, -1.4085, -1.1959, -1.0190, -0.8716, -0.7483, -0.4823, -0.2438, -0.0740 ] - [ -1.8208, -1.5586, -1.3259, -1.1234, -0.9496, -0.8017, -0.6770, -0.4107, -0.1810, -0.0249 ] - [ -2.1252, -1.7976, -1.5192, -1.2848, -1.0885, -0.9246, -0.7878, -0.4954, -0.2343, -0.0502 ] - [ -1.6002, -1.3205, -1.0954, -0.9142, -0.7677, -0.6485, -0.5506, -0.3462, -0.1716, -0.0523 ] - [ -2.3236, -1.9622, -1.6583, -1.4041, -1.1923, -1.0164, -0.8706, -0.5640, -0.2965, -0.1013 ] - [ -1.5888, -1.3116, -1.0897, -0.9108, -0.7653, -0.6461, -0.5476, -0.3404, -0.1636, -0.0469 ] - [ -1.2089, -0.9952, -0.8279, -0.6960, -0.5905, -0.5050, -0.4346, -0.2850, -0.1500, -0.0476 ] - [ -3.4581, -2.8531, -2.3643, -1.9692, -1.6492, -1.3884, -1.1745, -0.7269, -0.3439, -0.0873 ] - [ -3.3945, -2.7986, -2.3182, -1.9306, -1.6168, -1.3610, -1.1509, -0.7111, -0.3367, -0.0883 ] - [ -3.0072, -2.4597, -2.0229, -1.6739, -1.3938, -1.1674, -0.9828, -0.6013, -0.2840, -0.0794 ] - [ -3.6683, -3.0316, -2.5157, -2.0958, -1.7525, -1.4703, -1.2370, -0.7475, -0.3357, -0.0783 ] - [ -1.7913, -1.4782, -1.2235, -1.0167, -0.8485, -0.7112, -0.5987, -0.3647, -0.1682, -0.0430 ] - [ -1.9800, -1.6650, -1.3947, -1.1660, -0.9742, -0.8144, -0.6816, -0.4030, -0.1676, -0.0178 ] - [ -1.7024, -1.3815, -1.1276, -0.9255, -0.7636, -0.6330, -0.5271, -0.3119, -0.1406, -0.0375 ] "corr_MP2_os/aTZ": - [ -1.1670, -1.3910, -1.5336, -1.6073, -1.6256, -1.6014, -1.5460, -1.2799, -0.7987, -0.2518 ] - [ 1.4228, 1.2428, 1.1238, 1.0491, 1.0048, 0.9807, 0.9694, 0.9671, 0.9608, 0.8368 ] - [ 0.3889, 0.2163, 0.1115, 0.0591, 0.0448, 0.0569, 0.0862, 0.2168, 0.4166, 0.5598 ] - [ -0.8967, -1.0187, -1.0704, -1.0692, -1.0305, -0.9670, -0.8886, -0.6280, -0.2699, 0.0560 ] - [ 0.1386, 0.1251, 0.1479, 0.1920, 0.2469, 0.3060, 0.3650, 0.5222, 0.6920, 0.7626 ] - [ -3.5716, -3.0928, -2.6675, -2.2924, -1.9630, -1.6745, -1.4223, -0.8426, -0.2850, 0.0943 ] - [ 0.0436, 0.0743, 0.1307, 0.2002, 0.2739, 0.3462, 0.4139, 0.5750, 0.7065, 0.6913 ] - [ -0.7355, -0.7384, -0.6988, -0.6309, -0.5464, -0.4541, -0.3601, -0.1025, 0.1866, 0.3791 ] - [ -4.0401, -3.5907, -3.1700, -2.7840, -2.4348, -2.1219, -1.8435, -1.1887, -0.5340, -0.0395 ] - [ -0.3012, -0.2002, -0.0861, 0.0296, 0.1401, 0.2415, 0.3321, 0.5360, 0.6938, 0.6813 ] - [ -1.0198, -0.9247, -0.8040, -0.6713, -0.5361, -0.4050, -0.2819, 0.0238, 0.3285, 0.4909 ] - [ -1.0656, -0.9139, -0.7539, -0.5961, -0.4471, -0.3104, -0.1874, 0.0989, 0.3563, 0.4595 ] - [ -1.5987, -1.4230, -1.2355, -1.0508, -0.8767, -0.7171, -0.5735, -0.2346, 0.0891, 0.2717 ] - [ -1.2866, -1.0233, -0.7831, -0.5684, -0.3790, -0.2135, -0.0698, 0.2523, 0.5325, 0.6171 ] - [ -2.7227, -2.2788, -1.9066, -1.5940, -1.3310, -1.1092, -0.9218, -0.5139, -0.1524, 0.0634 ] - [ -1.6521, -1.2995, -0.9924, -0.7289, -0.5050, -0.3157, -0.1562, 0.1868, 0.4727, 0.5757 ] - [ -4.6786, -4.2154, -3.7955, -3.4188, -3.0833, -2.7858, -2.5224, -1.9002, -1.2529, -0.6685 ] - [ -1.4624, -1.2894, -1.1135, -0.9411, -0.7772, -0.6252, -0.4866, -0.1521, 0.1819, 0.3886 ] - [ -2.4017, -2.1046, -1.8335, -1.5905, -1.3754, -1.1866, -1.0216, -0.6445, -0.2781, -0.0041 ] - [ -3.8227, -3.4190, -3.0605, -2.7450, -2.4686, -2.2264, -2.0138, -1.5130, -0.9676, -0.4112 ] - [ -2.1847, -1.8668, -1.5763, -1.3160, -1.0859, -0.8847, -0.7097, -0.3159, 0.0436, 0.2592 ] - [ -6.3076, -5.5893, -4.9333, -4.3399, -3.8075, -3.3325, -2.9109, -1.9186, -0.9201, -0.1505 ] - [ -2.5984, -2.2300, -1.8933, -1.5911, -1.3237, -1.0894, -0.8852, -0.4238, 0.0002, 0.2588 ] - [ -2.9408, -2.6699, -2.4004, -2.1415, -1.8990, -1.6759, -1.4730, -0.9797, -0.4622, -0.0504 ] - [ -4.9533, -4.6628, -4.3511, -4.0301, -3.7101, -3.3989, -3.1019, -2.3214, -1.3955, -0.4955 ] - [ -5.0325, -4.6087, -4.1994, -3.8135, -3.4557, -3.1279, -2.8296, -2.0958, -1.2828, -0.5085 ] - [ -3.9287, -3.6481, -3.3566, -3.0656, -2.7835, -2.5160, -2.2663, -1.6324, -0.9183, -0.2727 ] - [ -2.6276, -2.2526, -1.9080, -1.5967, -1.3193, -1.0748, -0.8611, -0.3769, 0.0593, 0.2950 ] - [ -5.8976, -5.6001, -5.2736, -4.9292, -4.5778, -4.2288, -3.8894, -2.9705, -1.8351, -0.6811 ] - [ -2.8581, -2.2968, -1.8359, -1.4572, -1.1455, -0.8883, -0.6756, -0.2309, 0.1322, 0.3041 ] - [ -4.1600, -3.5296, -3.0054, -2.5682, -2.2021, -1.8942, -1.6337, -1.0584, -0.4993, -0.0361 ] - [ -5.5134, -5.0328, -4.5866, -4.1764, -3.8032, -3.4667, -3.1651, -2.4403, -1.6578, -0.9062 ] - [ -5.5167, -4.9107, -4.3703, -3.8929, -3.4742, -3.1088, -2.7907, -2.0614, -1.3341, -0.7023 ] - [ -6.2324, -5.5549, -4.9504, -4.4156, -3.9458, -3.5348, -3.1759, -2.3470, -1.5133, -0.7907 ] - [ -6.1137, -5.2810, -4.5838, -3.9994, -3.5084, -3.0942, -2.7435, -1.9707, -1.2400, -0.6386 ] - [ -1.5867, -1.2863, -1.0255, -0.8034, -0.6167, -0.4610, -0.3318, -0.0609, 0.1682, 0.3073 ] - [ 0.9819, 0.6009, 0.3028, 0.0785, -0.0831, -0.1937, -0.2638, -0.3185, -0.2034, 0.0170 ] - [ 3.3284, 2.5654, 1.8976, 1.3296, 0.8592, 0.4800, 0.1824, -0.3305, -0.4758, -0.1843 ] - [ -1.4342, -1.3220, -1.1986, -1.0719, -0.9476, -0.8294, -0.7192, -0.4432, -0.1451, 0.0909 ] - [ -1.4640, -1.3325, -1.1946, -1.0575, -0.9258, -0.8027, -0.6894, -0.4116, -0.1205, 0.0990 ] - [ -2.5493, -2.2738, -2.0137, -1.7736, -1.5555, -1.3597, -1.1852, -0.7726, -0.3538, -0.0280 ] - [ -1.3196, -1.2087, -1.0924, -0.9773, -0.8673, -0.7649, -0.6710, -0.4390, -0.1836, 0.0417 ] - [ -1.4336, -1.4263, -1.3815, -1.3101, -1.2216, -1.1236, -1.0220, -0.7295, -0.3566, 0.0029 ] - [ -1.3298, -1.4254, -1.4679, -1.4690, -1.4396, -1.3890, -1.3244, -1.0950, -0.7300, -0.2732 ] - [ -3.4035, -3.1310, -2.8559, -2.5878, -2.3328, -2.0948, -1.8755, -1.3296, -0.7284, -0.1946 ] - [ -0.9230, -1.0369, -1.0913, -1.1012, -1.0793, -1.0360, -0.9789, -0.7749, -0.4561, -0.0811 ] - [ 4.3980, 3.7530, 3.1705, 2.6572, 2.2141, 1.8379, 1.5231, 0.8756, 0.4056, 0.2263 ] - [ -1.4543, -1.2888, -1.1283, -0.9782, -0.8413, -0.7185, -0.6096, -0.3552, -0.1048, 0.0743 ] - [ -0.6651, -0.7000, -0.6967, -0.6688, -0.6263, -0.5761, -0.5227, -0.3671, -0.1678, 0.0206 ] - [ -1.2630, -0.9749, -0.7329, -0.5326, -0.3683, -0.2341, -0.1246, 0.0976, 0.2666, 0.3120 ] - [ -1.1772, -1.2027, -1.2034, -1.1804, -1.1375, -1.0794, -1.0107, -0.7802, -0.4340, -0.0640 ] - [ -2.6715, -2.4477, -2.2265, -2.0114, -1.8061, -1.6133, -1.4347, -0.9866, -0.4895, -0.0512 ] - [ -1.4946, -1.2573, -1.0491, -0.8682, -0.7121, -0.5782, -0.4638, -0.2112, 0.0153, 0.1506 ] - [ -3.8989, -3.3830, -2.9333, -2.5428, -2.2050, -1.9138, -1.6632, -1.0995, -0.5590, -0.1346 ] - [ -2.9983, -2.5535, -2.1723, -1.8470, -1.5707, -1.3367, -1.1387, -0.7065, -0.3142, -0.0313 ] - [ -2.3515, -1.9932, -1.6832, -1.4166, -1.1890, -0.9955, -0.8317, -0.4766, -0.1570, 0.0814 ] - [ -2.4881, -2.0091, -1.6233, -1.3138, -1.0653, -0.8652, -0.7030, -0.3716, -0.0934, 0.0904 ] - [ -1.9365, -1.8037, -1.6541, -1.4991, -1.3464, -1.2010, -1.0655, -0.7257, -0.3520, -0.0224 ] - [ -2.0018, -1.8336, -1.6579, -1.4842, -1.3188, -1.1650, -1.0243, -0.6802, -0.3131, -0.0035 ] - [ -1.6167, -1.4917, -1.3594, -1.2287, -1.1050, -0.9907, -0.8867, -0.6324, -0.3491, -0.0660 ] - [ -1.8413, -1.6215, -1.4209, -1.2412, -1.0826, -0.9435, -0.8222, -0.5443, -0.2719, -0.0601 ] - [ -1.6747, -1.3850, -1.1431, -0.9422, -0.7753, -0.6366, -0.5207, -0.2729, -0.0564, 0.0741 ] - [ -2.8532, -2.5239, -2.2228, -1.9525, -1.7127, -1.5016, -1.3167, -0.8901, -0.4649, -0.1185 ] - [ -2.1485, -1.9322, -1.7298, -1.5457, -1.3812, -1.2357, -1.1075, -0.8065, -0.4844, -0.1667 ] - [ -3.1876, -2.7668, -2.3967, -2.0742, -1.7948, -1.5533, -1.3447, -0.8735, -0.4198, -0.0764 ] - [ -0.5602, -0.6672, -0.7267, -0.7491, -0.7444, -0.7214, -0.6869, -0.5573, -0.3613, -0.1362 ] - [ -2.3476, -2.0235, -1.7409, -1.4968, -1.2870, -1.1071, -0.9529, -0.6084, -0.2821, -0.0406 ] - [ -2.3553, -2.0131, -1.7169, -1.4626, -1.2451, -1.0595, -0.9009, -0.5490, -0.2222, 0.0043 ] - [ -2.7615, -2.3610, -2.0189, -1.7279, -1.4804, -1.2696, -1.0897, -0.6898, -0.3170, -0.0519 ] - [ -1.9902, -1.6828, -1.4237, -1.2066, -1.0248, -0.8724, -0.7441, -0.4637, -0.2024, -0.0062 ] - [ -2.5386, -2.2516, -1.9845, -1.7406, -1.5213, -1.3262, -1.1540, -0.7533, -0.3541, -0.0357 ] - [ -1.7617, -1.4542, -1.1999, -0.9902, -0.8173, -0.6746, -0.5566, -0.3087, -0.0990, 0.0289 ] - [ -3.1216, -2.7234, -2.3716, -2.0639, -1.7969, -1.5660, -1.3667, -0.9169, -0.4821, -0.1325 ] - [ -2.9489, -2.4968, -2.1148, -1.7930, -1.5220, -1.2936, -1.1008, -0.6819, -0.3058, -0.0462 ] - [ -2.4014, -2.0074, -1.6789, -1.4055, -1.1778, -0.9881, -0.8295, -0.4910, -0.1966, -0.0061 ] - [ -2.5942, -2.1998, -1.8474, -1.5367, -1.2655, -1.0303, -0.8273, -0.3728, 0.0482, 0.3282 ] - [ -2.7039, -2.2430, -1.8649, -1.5552, -1.3011, -1.0921, -0.9197, -0.5594, -0.2550, -0.0510 ] - [ -4.7443, -4.1284, -3.5944, -3.1344, -2.7398, -2.4016, -2.1117, -1.4623, -0.8376, -0.3186 ] - [ -4.0524, -3.4383, -2.9225, -2.4902, -2.1281, -1.8242, -1.5685, -1.0148, -0.5166, -0.1518 ] - [ -3.3156, -2.7831, -2.3416, -1.9760, -1.6730, -1.4213, -1.2115, -0.7650, -0.3743, -0.0985 ] - [ -4.5890, -3.9613, -3.4107, -2.9312, -2.5162, -2.1584, -1.8502, -1.1577, -0.4987, 0.0079 ] - [ 0.8545, 0.7080, 0.6119, 0.5522, 0.5173, 0.4982, 0.4885, 0.4791, 0.4568, 0.3739 ] - [ -2.4694, -2.0143, -1.6527, -1.3658, -1.1375, -0.9545, -0.8066, -0.5034, -0.2440, -0.0581 ] - [ -0.3661, -0.3469, -0.3130, -0.2722, -0.2301, -0.1901, -0.1539, -0.0727, -0.0073, 0.0291 ] - [ -1.7092, -1.3767, -1.1172, -0.9136, -0.7523, -0.6231, -0.5182, -0.2999, -0.1089, 0.0194 ] - [ 0.1472, 0.1317, 0.1306, 0.1368, 0.1456, 0.1541, 0.1606, 0.1653, 0.1415, 0.0861 ] - [ -1.2472, -1.0660, -0.9108, -0.7788, -0.6668, -0.5716, -0.4904, -0.3091, -0.1384, -0.0188 ] - [ 0.2926, 0.3000, 0.3159, 0.3336, 0.3497, 0.3624, 0.3712, 0.3778, 0.3525, 0.2695 ] - [ -0.9910, -0.8031, -0.6423, -0.5071, -0.3945, -0.3012, -0.2239, -0.0610, 0.0746, 0.1354 ] - [ -1.2986, -1.0780, -0.8987, -0.7530, -0.6342, -0.5367, -0.4562, -0.2861, -0.1380, -0.0368 ] - [ -0.9646, -0.8153, -0.6870, -0.5789, -0.4890, -0.4151, -0.3547, -0.2325, -0.1343, -0.0604 ] - [ -1.5421, -1.2793, -1.0673, -0.8950, -0.7539, -0.6374, -0.5407, -0.3350, -0.1571, -0.0407 ] - [ -0.9509, -0.7832, -0.6523, -0.5491, -0.4667, -0.4000, -0.3451, -0.2278, -0.1186, -0.0336 ] - [ -2.2666, -1.8365, -1.4931, -1.2186, -0.9979, -0.8193, -0.6735, -0.3711, -0.1180, 0.0303 ] - [ -2.2788, -1.8494, -1.5069, -1.2329, -1.0124, -0.8335, -0.6872, -0.3829, -0.1281, 0.0213 ] - [ -2.0385, -1.6494, -1.3419, -1.0980, -0.9030, -0.7458, -0.6179, -0.3541, -0.1363, -0.0081 ] - [ -3.7271, -3.0326, -2.4681, -2.0089, -1.6351, -1.3305, -1.0819, -0.5767, -0.1876, 0.0097 ] - [ -1.0542, -0.8382, -0.6673, -0.5320, -0.4247, -0.3392, -0.2706, -0.1333, -0.0261, 0.0267 ] - [ -0.2789, -0.1451, -0.0383, 0.0447, 0.1078, 0.1549, 0.1896, 0.2446, 0.2600, 0.2133 ] - [ -1.7348, -1.3926, -1.1247, -0.9142, -0.7482, -0.6166, -0.5115, -0.3032, -0.1399, -0.0382 ] "corr_MP2_ss/aTZ": - [ -2.5180, -2.4338, -2.3192, -2.1817, -2.0290, -1.8681, -1.7050, -1.2426, -0.6659, -0.1537 ] - [ -2.0658, -1.8432, -1.6206, -1.4059, -1.2043, -1.0190, -0.8516, -0.4557, -0.0797, 0.1507 ] - [ -2.6935, -2.4882, -2.2706, -2.0497, -1.8326, -1.6247, -1.4294, -0.9352, -0.4021, 0.0178 ] - [ -3.3619, -3.1036, -2.8351, -2.5662, -2.3047, -2.0560, -1.8238, -1.2406, -0.6168, -0.1215 ] - [ -2.2706, -1.9981, -1.7389, -1.4987, -1.2804, -1.0850, -0.9118, -0.5103, -0.1224, 0.1536 ] - [ -4.8854, -4.1909, -3.5893, -3.0711, -2.6264, -2.2459, -1.9210, -1.2060, -0.5632, -0.1258 ] - [ -3.1665, -2.7639, -2.3935, -2.0586, -1.7597, -1.4959, -1.2650, -0.7408, -0.2575, 0.0630 ] - [ -3.7619, -3.3848, -3.0212, -2.6780, -2.3594, -2.0680, -1.8043, -1.1722, -0.5350, -0.0526 ] - [ -5.4603, -4.7965, -4.2009, -3.6717, -3.2051, -2.7961, -2.4390, -1.6235, -0.8399, -0.2414 ] - [ -2.9998, -2.5714, -2.1864, -1.8453, -1.5469, -1.2881, -1.0653, -0.5737, -0.1434, 0.1113 ] - [ -3.6500, -3.2126, -2.8060, -2.4342, -2.0991, -1.8002, -1.5361, -0.9259, -0.3459, 0.0529 ] - [ -3.4404, -2.9820, -2.5680, -2.1994, -1.8748, -1.5914, -1.3458, -0.7956, -0.2968, 0.0280 ] - [ -3.6838, -3.2013, -2.7660, -2.3796, -2.0408, -1.7463, -1.4918, -0.9247, -0.4100, -0.0643 ] - [ -3.5215, -3.0614, -2.6524, -2.2912, -1.9733, -1.6944, -1.4498, -0.8833, -0.3253, 0.0752 ] - [ -3.5044, -2.9390, -2.4591, -2.0532, -1.7107, -1.4224, -1.1802, -0.6626, -0.2250, 0.0313 ] - [ -3.9536, -3.2811, -2.7152, -2.2420, -1.8480, -1.5207, -1.2487, -0.6763, -0.1950, 0.0978 ] - [ -4.4007, -3.8909, -3.4374, -3.0377, -2.6878, -2.3828, -2.1180, -1.5182, -0.9465, -0.4897 ] - [ -3.4349, -3.0453, -2.6827, -2.3500, -2.0485, -1.7782, -1.5380, -0.9778, -0.4386, -0.0625 ] - [ -3.5755, -3.1078, -2.6923, -2.3266, -2.0073, -1.7300, -1.4901, -0.9522, -0.4554, -0.1066 ] - [ -4.7476, -4.1897, -3.7002, -3.2732, -2.9019, -2.5793, -2.2990, -1.6552, -1.0009, -0.4033 ] - [ -3.8910, -3.3691, -2.9057, -2.4983, -2.1433, -1.8358, -1.5707, -0.9816, -0.4504, -0.0919 ] - [ -7.6758, -6.7872, -5.9844, -5.2647, -4.6239, -4.0562, -3.5555, -2.3920, -1.2484, -0.3701 ] - [ -4.1647, -3.5987, -3.0976, -2.6583, -2.2763, -1.9459, -1.6614, -1.0304, -0.4630, -0.0851 ] - [ -4.4480, -3.9302, -3.4554, -3.0256, -2.6405, -2.2983, -1.9963, -1.2973, -0.6244, -0.1419 ] - [ -6.6065, -6.0103, -5.4417, -4.9064, -4.4083, -3.9495, -3.5304, -2.4994, -1.3940, -0.4533 ] - [ -6.0500, -5.4047, -4.8169, -4.2869, -3.8128, -3.3910, -3.0174, -2.1393, -1.2421, -0.4704 ] - [ -5.5370, -4.9758, -4.4497, -3.9631, -3.5182, -3.1151, -2.7526, -1.8854, -0.9989, -0.2956 ] - [ -4.1550, -3.5584, -3.0285, -2.5624, -2.1560, -1.8040, -1.5008, -0.8301, -0.2410, 0.1073 ] - [ -7.5725, -6.9526, -6.3534, -5.7808, -5.2401, -4.7347, -4.2667, -3.0872, -1.7711, -0.5922 ] - [ -4.4409, -3.7418, -3.1508, -2.6525, -2.2330, -1.8800, -1.5832, -0.9470, -0.4020, -0.0622 ] - [ -6.4953, -5.6223, -4.8698, -4.2219, -3.6645, -3.1850, -2.7724, -1.8454, -0.9611, -0.2725 ] - [ -4.9292, -4.4246, -3.9626, -3.5436, -3.1667, -2.8301, -2.5313, -1.8296, -1.1248, -0.5480 ] - [ -5.2604, -4.6211, -4.0554, -3.5585, -3.1247, -2.7478, -2.4214, -1.6853, -0.9918, -0.4621 ] - [ -5.7675, -5.0583, -4.4333, -3.8861, -3.4095, -2.9961, -2.6382, -1.8316, -1.0718, -0.4952 ] - [ -5.3012, -4.5361, -3.8928, -3.3521, -2.8972, -2.5140, -2.1905, -1.4882, -0.8590, -0.3995 ] - [ -4.1888, -3.5447, -2.9914, -2.5209, -2.1239, -1.7907, -1.5120, -0.9208, -0.4160, -0.0703 ] - [ -2.5840, -2.5107, -2.4102, -2.2882, -2.1509, -2.0046, -1.8547, -1.4216, -0.8593, -0.3019 ] - [ -1.4225, -1.6033, -1.7435, -1.8409, -1.8968, -1.9150, -1.9006, -1.7201, -1.2429, -0.5255 ] - [ -3.7344, -3.3014, -2.9071, -2.5520, -2.2353, -1.9548, -1.7080, -1.1383, -0.5845, -0.1594 ] - [ -3.6011, -3.1653, -2.7716, -2.4196, -2.1078, -1.8336, -1.5938, -1.0461, -0.5234, -0.1327 ] - [ -3.8256, -3.3392, -2.9065, -2.5251, -2.1916, -1.9014, -1.6501, -1.0839, -0.5519, -0.1571 ] - [ -3.3522, -2.9509, -2.5913, -2.2722, -1.9911, -1.7450, -1.5304, -1.0404, -0.5637, -0.1773 ] - [ -4.6835, -4.2562, -3.8521, -3.4744, -3.1250, -2.8049, -2.5140, -1.8038, -1.0472, -0.3848 ] - [ -4.4098, -4.1223, -3.8319, -3.5453, -3.2676, -3.0030, -2.7538, -2.1090, -1.3510, -0.5859 ] - [ -5.0322, -4.5145, -4.0361, -3.5990, -3.2039, -2.8493, -2.5331, -1.7850, -1.0210, -0.3784 ] - [ -3.4320, -3.2201, -2.9994, -2.7775, -2.5601, -2.3514, -2.1543, -1.6436, -1.0450, -0.4412 ] - [ -1.7173, -1.8164, -1.8848, -1.9209, -1.9261, -1.9041, -1.8594, -1.6366, -1.1818, -0.5429 ] - [ -2.4654, -2.1409, -1.8509, -1.5950, -1.3717, -1.1783, -1.0118, -0.6417, -0.3038, -0.0649 ] - [ -2.4348, -2.1920, -1.9573, -1.7366, -1.5334, -1.3492, -1.1842, -0.7956, -0.4117, -0.1164 ] - [ -3.3829, -2.7905, -2.2940, -1.8817, -1.5412, -1.2611, -1.0309, -0.5574, -0.1780, 0.0369 ] - [ -3.6148, -3.3557, -3.0991, -2.8467, -2.6012, -2.3654, -2.1419, -1.5588, -0.8844, -0.2837 ] - [ -4.6279, -4.1943, -3.7871, -3.4083, -3.0591, -2.7400, -2.4506, -1.7463, -0.9994, -0.3559 ] - [ -2.7353, -2.3567, -2.0231, -1.7314, -1.4782, -1.2596, -1.0717, -0.6561, -0.2841, -0.0394 ] - [ -4.6709, -4.0752, -3.5493, -3.0873, -2.6833, -2.3314, -2.0258, -1.3335, -0.6796, -0.2004 ] - [ -3.5839, -3.0883, -2.6562, -2.2815, -1.9580, -1.6799, -1.4414, -0.9133, -0.4361, -0.1098 ] - [ -4.5032, -3.8831, -3.3435, -2.8770, -2.4759, -2.1324, -1.8391, -1.1941, -0.6084, -0.1755 ] - [ -3.9134, -3.2174, -2.6493, -2.1874, -1.8123, -1.5075, -1.2593, -0.7522, -0.3383, -0.0674 ] - [ -4.5447, -4.0608, -3.6153, -3.2108, -2.8475, -2.5239, -2.2374, -1.5680, -0.8970, -0.3356 ] - [ -4.4089, -3.9101, -3.4571, -3.0506, -2.6894, -2.3707, -2.0909, -1.4459, -0.8115, -0.2934 ] - [ -3.8553, -3.4258, -3.0387, -2.6940, -2.3899, -2.1232, -1.8902, -1.3548, -0.8180, -0.3370 ] - [ -2.8974, -2.4986, -2.1512, -1.8513, -1.5937, -1.3735, -1.1854, -0.7710, -0.3923, -0.1164 ] - [ -2.7022, -2.2462, -1.8682, -1.5559, -1.2983, -1.0856, -0.9098, -0.5415, -0.2312, -0.0325 ] - [ -4.6122, -4.0162, -3.4936, -3.0390, -2.6457, -2.3067, -2.0150, -1.3627, -0.7473, -0.2646 ] - [ -3.4111, -3.0019, -2.6400, -2.3234, -2.0486, -1.8109, -1.6058, -1.1423, -0.6852, -0.2773 ] - [ -4.5011, -3.8649, -3.3175, -2.8489, -2.4491, -2.1087, -1.8188, -1.1813, -0.5978, -0.1712 ] - [ -4.2790, -3.9156, -3.5637, -3.2287, -2.9145, -2.6238, -2.3574, -1.7017, -0.9988, -0.3835 ] - [ -3.5298, -3.0080, -2.5632, -2.1861, -1.8672, -1.5981, -1.3709, -0.8784, -0.4384, -0.1247 ] - [ -3.4373, -2.9218, -2.4831, -2.1114, -1.7976, -1.5329, -1.3095, -0.8256, -0.3945, -0.0941 ] - [ -3.4348, -2.9093, -2.4658, -2.0928, -1.7796, -1.5166, -1.2955, -0.8184, -0.3959, -0.1035 ] - [ -3.0571, -2.5846, -2.1891, -1.8590, -1.5839, -1.3542, -1.1621, -0.7493, -0.3788, -0.1038 ] - [ -4.3374, -3.8257, -3.3640, -2.9520, -2.5873, -2.2668, -1.9864, -1.3447, -0.7280, -0.2529 ] - [ -2.4456, -2.0447, -1.7088, -1.4285, -1.1951, -1.0010, -0.8396, -0.5004, -0.2178, -0.0419 ] - [ -4.0698, -3.5529, -3.0972, -2.6987, -2.3522, -2.0521, -1.7927, -1.2092, -0.6568, -0.2291 ] - [ -3.8453, -3.2638, -2.7712, -2.3550, -2.0039, -1.7079, -1.4583, -0.9196, -0.4462, -0.1230 ] - [ -3.1454, -2.6466, -2.2277, -1.8767, -1.5829, -1.3372, -1.1317, -0.6942, -0.3197, -0.0755 ] - [ -4.1556, -3.6035, -3.1137, -2.6828, -2.3063, -1.9790, -1.6953, -1.0559, -0.4567, -0.0242 ] - [ -2.9143, -2.4339, -2.0342, -1.7023, -1.4269, -1.1983, -1.0084, -0.6094, -0.2770, -0.0683 ] - [ -4.7999, -4.1776, -3.6350, -3.1642, -2.7571, -2.4059, -2.1032, -1.4232, -0.7797, -0.2823 ] - [ -4.3631, -3.7054, -3.1492, -2.6798, -2.2840, -1.9502, -1.6687, -1.0597, -0.5232, -0.1558 ] - [ -3.5612, -2.9978, -2.5259, -2.1312, -1.8011, -1.5252, -1.2943, -0.8021, -0.3803, -0.1035 ] - [ -5.1439, -4.4717, -3.8800, -3.3622, -2.9112, -2.5194, -2.1799, -1.4117, -0.6829, -0.1411 ] - [ -2.6587, -2.4289, -2.1953, -1.9672, -1.7511, -1.5511, -1.3692, -0.9337, -0.5013, -0.1680 ] - [ -4.2385, -3.4999, -2.9019, -2.4181, -2.0261, -1.7077, -1.4480, -0.9139, -0.4689, -0.1601 ] - [ -3.3900, -2.9840, -2.6177, -2.2912, -2.0031, -1.7506, -1.5308, -1.0321, -0.5600, -0.1980 ] - [ -3.1951, -2.6312, -2.1798, -1.8174, -1.5251, -1.2879, -1.0941, -0.6914, -0.3458, -0.0998 ] - [ -2.8618, -2.4842, -2.1488, -1.8545, -1.5987, -1.3779, -1.1885, -0.7702, -0.3945, -0.1292 ] - [ -2.2636, -1.9062, -1.6070, -1.3576, -1.1502, -0.9775, -0.8336, -0.5277, -0.2623, -0.0794 ] - [ -2.1324, -1.8260, -1.5547, -1.3185, -1.1154, -0.9423, -0.7958, -0.4805, -0.2099, -0.0335 ] - [ -2.4292, -2.0566, -1.7388, -1.4702, -1.2446, -1.0555, -0.8971, -0.5588, -0.2636, -0.0607 ] - [ -1.8194, -1.4992, -1.2405, -1.0314, -0.8620, -0.7242, -0.6116, -0.3792, -0.1853, -0.0553 ] - [ -2.6926, -2.2802, -1.9315, -1.6382, -1.3923, -1.1865, -1.0144, -0.6481, -0.3325, -0.1127 ] - [ -1.7935, -1.4760, -1.2212, -1.0158, -0.8493, -0.7136, -0.6023, -0.3709, -0.1768, -0.0498 ] - [ -1.4320, -1.1766, -0.9748, -0.8145, -0.6861, -0.5824, -0.4977, -0.3209, -0.1656, -0.0509 ] - [ -3.9342, -3.2394, -2.6772, -2.2222, -1.8530, -1.5523, -1.3063, -0.7981, -0.3754, -0.0986 ] - [ -3.8244, -3.1435, -2.5944, -2.1510, -1.7920, -1.5002, -1.2618, -0.7702, -0.3627, -0.0967 ] - [ -3.4058, -2.7796, -2.2784, -1.8765, -1.5534, -1.2925, -1.0808, -0.6496, -0.3011, -0.0823 ] - [ -4.1213, -3.4012, -2.8156, -2.3381, -1.9475, -1.6270, -1.3632, -0.8153, -0.3653, -0.0888 ] - [ -1.9900, -1.6422, -1.3579, -1.1257, -0.9361, -0.7810, -0.6539, -0.3920, -0.1787, -0.0462 ] - [ -2.2315, -1.8793, -1.5778, -1.3221, -1.1066, -0.9258, -0.7745, -0.4545, -0.1872, -0.0240 ] - [ -1.8686, -1.5150, -1.2330, -1.0077, -0.8270, -0.6817, -0.5645, -0.3293, -0.1467, -0.0391 ] "corr_MP2_os/haTZ": - [ -1.1329, ~, ~, ~, -1.6018, ~, ~, ~, ~, -0.2415 ] - [ 1.4548, ~, ~, ~, 1.0296, ~, ~, ~, ~, 0.8412 ] - [ 0.4310, ~, ~, ~, 0.0753, ~, ~, ~, ~, 0.5666 ] - [ -0.8628, ~, ~, ~, -1.0057, ~, ~, ~, ~, 0.0652 ] - [ 0.1809, ~, ~, ~, 0.2808, ~, ~, ~, ~, 0.7708 ] - [ -3.5299, ~, ~, ~, -1.9310, ~, ~, ~, ~, 0.0956 ] - [ 0.0640, ~, ~, ~, 0.2915, ~, ~, ~, ~, 0.6924 ] - [ -0.7120, ~, ~, ~, -0.5265, ~, ~, ~, ~, 0.3816 ] - [ -4.0062, ~, ~, ~, -2.4091, ~, ~, ~, ~, -0.0379 ] - [ -0.2666, ~, ~, ~, 0.1654, ~, ~, ~, ~, 0.6817 ] - [ -0.9750, ~, ~, ~, -0.5040, ~, ~, ~, ~, 0.4936 ] - [ -1.0205, ~, ~, ~, -0.4144, ~, ~, ~, ~, 0.4630 ] - [ -1.5585, ~, ~, ~, -0.8493, ~, ~, ~, ~, 0.2723 ] - [ -1.2484, ~, ~, ~, -0.3456, ~, ~, ~, ~, 0.6200 ] - [ -2.6875, ~, ~, ~, -1.3056, ~, ~, ~, ~, 0.0646 ] - [ -1.6025, ~, ~, ~, -0.4690, ~, ~, ~, ~, 0.5773 ] - [ -4.6537, ~, ~, ~, -3.0678, ~, ~, ~, ~, -0.6701 ] - [ -1.4210, ~, ~, ~, -0.7484, ~, ~, ~, ~, 0.3922 ] - [ -2.3539, ~, ~, ~, -1.3352, ~, ~, ~, ~, 0.0027 ] - [ -3.7675, ~, ~, ~, -2.4248, ~, ~, ~, ~, -0.4027 ] - [ -2.1601, ~, ~, ~, -1.0685, ~, ~, ~, ~, 0.2586 ] - [ -6.2510, ~, ~, ~, -3.7644, ~, ~, ~, ~, -0.1463 ] - [ -2.5569, ~, ~, ~, -1.2986, ~, ~, ~, ~, 0.2589 ] - [ -2.8888, ~, ~, ~, -1.8624, ~, ~, ~, ~, -0.0415 ] - [ -4.8761, ~, ~, ~, -3.6607, ~, ~, ~, ~, -0.4861 ] - [ -4.9487, ~, ~, ~, -3.3999, ~, ~, ~, ~, -0.5000 ] - [ -3.8635, ~, ~, ~, -2.7397, ~, ~, ~, ~, -0.2626 ] - [ -2.5757, ~, ~, ~, -1.2876, ~, ~, ~, ~, 0.2980 ] - [ -5.8127, ~, ~, ~, -4.5267, ~, ~, ~, ~, -0.6740 ] - [ -2.8186, ~, ~, ~, -1.1152, ~, ~, ~, ~, 0.3036 ] - [ -4.1015, ~, ~, ~, -2.1590, ~, ~, ~, ~, -0.0328 ] - [ -5.4724, ~, ~, ~, -3.7729, ~, ~, ~, ~, -0.9028 ] - [ -5.4886, ~, ~, ~, -3.4551, ~, ~, ~, ~, -0.7023 ] - [ -6.1832, ~, ~, ~, -3.9138, ~, ~, ~, ~, -0.7894 ] - [ -6.0700, ~, ~, ~, -3.4756, ~, ~, ~, ~, -0.6392 ] - [ -1.5262, ~, ~, ~, -0.5708, ~, ~, ~, ~, 0.2867 ] - [ 1.0109, ~, ~, ~, -0.0592, ~, ~, ~, ~, 0.0259 ] - [ 3.3655, ~, ~, ~, 0.8900, ~, ~, ~, ~, -0.1629 ] - [ -1.3702, ~, ~, ~, -0.8971, ~, ~, ~, ~, 0.0907 ] - [ -1.4030, ~, ~, ~, -0.8786, ~, ~, ~, ~, 0.0983 ] - [ -2.4867, ~, ~, ~, -1.5091, ~, ~, ~, ~, -0.0282 ] - [ -1.2513, ~, ~, ~, -0.8135, ~, ~, ~, ~, 0.0448 ] - [ -1.3884, ~, ~, ~, -1.1802, ~, ~, ~, ~, 0.0079 ] - [ -1.2791, ~, ~, ~, -1.3940, ~, ~, ~, ~, -0.2593 ] - [ -3.3501, ~, ~, ~, -2.2863, ~, ~, ~, ~, -0.1891 ] - [ -0.8801, ~, ~, ~, -1.0414, ~, ~, ~, ~, -0.0691 ] - [ 4.4023, ~, ~, ~, 2.2078, ~, ~, ~, ~, 0.2328 ] - [ -1.4040, ~, ~, ~, -0.8059, ~, ~, ~, ~, 0.0650 ] - [ -0.6100, ~, ~, ~, -0.5873, ~, ~, ~, ~, 0.0122 ] - [ -1.2130, ~, ~, ~, -0.3301, ~, ~, ~, ~, 0.2916 ] - [ -1.1366, ~, ~, ~, -1.1024, ~, ~, ~, ~, -0.0530 ] - [ -2.6193, ~, ~, ~, -1.7621, ~, ~, ~, ~, -0.0439 ] - [ -1.4372, ~, ~, ~, -0.6736, ~, ~, ~, ~, 0.1406 ] - [ -3.8382, ~, ~, ~, -2.1565, ~, ~, ~, ~, -0.1329 ] - [ -2.9347, ~, ~, ~, -1.5241, ~, ~, ~, ~, -0.0399 ] - [ -2.2459, ~, ~, ~, -1.1125, ~, ~, ~, ~, 0.0890 ] - [ -2.4073, ~, ~, ~, -1.0035, ~, ~, ~, ~, 0.0862 ] - [ -1.8954, ~, ~, ~, -1.3138, ~, ~, ~, ~, -0.0193 ] - [ -1.9615, ~, ~, ~, -1.2876, ~, ~, ~, ~, -0.0012 ] - [ -1.5711, ~, ~, ~, -1.0683, ~, ~, ~, ~, -0.0596 ] - [ -1.7650, ~, ~, ~, -1.0270, ~, ~, ~, ~, -0.0573 ] - [ -1.6144, ~, ~, ~, -0.7319, ~, ~, ~, ~, 0.0698 ] - [ -2.7990, ~, ~, ~, -1.6683, ~, ~, ~, ~, -0.1164 ] - [ -2.0960, ~, ~, ~, -1.3395, ~, ~, ~, ~, -0.1606 ] - [ -3.1058, ~, ~, ~, -1.7364, ~, ~, ~, ~, -0.0727 ] - [ -0.5165, ~, ~, ~, -0.7111, ~, ~, ~, ~, -0.1287 ] - [ -2.2795, ~, ~, ~, -1.2370, ~, ~, ~, ~, -0.0393 ] - [ -2.2921, ~, ~, ~, -1.1990, ~, ~, ~, ~, 0.0035 ] - [ -2.6940, ~, ~, ~, -1.4327, ~, ~, ~, ~, -0.0523 ] - [ -1.9157, ~, ~, ~, -0.9698, ~, ~, ~, ~, -0.0050 ] - [ -2.4965, ~, ~, ~, -1.4894, ~, ~, ~, ~, -0.0326 ] - [ -1.7068, ~, ~, ~, -0.7800, ~, ~, ~, ~, 0.0278 ] - [ -3.0677, ~, ~, ~, -1.7564, ~, ~, ~, ~, -0.1295 ] - [ -2.8858, ~, ~, ~, -1.4783, ~, ~, ~, ~, -0.0425 ] - [ -2.3451, ~, ~, ~, -1.1389, ~, ~, ~, ~, -0.0061 ] - [ -2.5297, ~, ~, ~, -1.2153, ~, ~, ~, ~, 0.3316 ] - [ -2.6455, ~, ~, ~, -1.2588, ~, ~, ~, ~, -0.0520 ] - [ -4.6874, ~, ~, ~, -2.6951, ~, ~, ~, ~, -0.3154 ] - [ -3.9849, ~, ~, ~, -2.0793, ~, ~, ~, ~, -0.1478 ] - [ -3.2572, ~, ~, ~, -1.6305, ~, ~, ~, ~, -0.0984 ] - [ -4.5214, ~, ~, ~, -2.4614, ~, ~, ~, ~, 0.0120 ] - [ 0.8912, ~, ~, ~, 0.5465, ~, ~, ~, ~, 0.3807 ] - [ -2.4003, ~, ~, ~, -1.0781, ~, ~, ~, ~, -0.0509 ] - [ -0.3588, ~, ~, ~, -0.2162, ~, ~, ~, ~, 0.0304 ] - [ -1.6631, ~, ~, ~, -0.7112, ~, ~, ~, ~, 0.0218 ] - [ 0.1812, ~, ~, ~, 0.1824, ~, ~, ~, ~, 0.0933 ] - [ -1.2058, ~, ~, ~, -0.6311, ~, ~, ~, ~, -0.0156 ] - [ 0.3168, ~, ~, ~, 0.3724, ~, ~, ~, ~, 0.2710 ] - [ -0.9614, ~, ~, ~, -0.3675, ~, ~, ~, ~, 0.1375 ] - [ -1.2483, ~, ~, ~, -0.5967, ~, ~, ~, ~, -0.0346 ] - [ -0.9051, ~, ~, ~, -0.4373, ~, ~, ~, ~, -0.0522 ] - [ -1.4910, ~, ~, ~, -0.7163, ~, ~, ~, ~, -0.0389 ] - [ -0.8944, ~, ~, ~, -0.4226, ~, ~, ~, ~, -0.0311 ] - [ -2.2230, ~, ~, ~, -0.9577, ~, ~, ~, ~, 0.0318 ] - [ -2.2364, ~, ~, ~, -0.9746, ~, ~, ~, ~, 0.0224 ] - [ -1.9800, ~, ~, ~, -0.8533, ~, ~, ~, ~, -0.0051 ] - [ -3.6801, ~, ~, ~, -1.5938, ~, ~, ~, ~, 0.0115 ] - [ -1.0142, ~, ~, ~, -0.3935, ~, ~, ~, ~, 0.0293 ] - [ -0.2480, ~, ~, ~, 0.1326, ~, ~, ~, ~, 0.2152 ] - [ -1.6835, ~, ~, ~, -0.7107, ~, ~, ~, ~, -0.0365 ] "corr_MP2_ss/haTZ": - [ -2.5014, ~, ~, ~, -2.0149, ~, ~, ~, ~, -0.1459 ] - [ -2.0494, ~, ~, ~, -1.1892, ~, ~, ~, ~, 0.1563 ] - [ -2.6758, ~, ~, ~, -1.8167, ~, ~, ~, ~, 0.0246 ] - [ -3.3444, ~, ~, ~, -2.2876, ~, ~, ~, ~, -0.1115 ] - [ -2.2494, ~, ~, ~, -1.2607, ~, ~, ~, ~, 0.1606 ] - [ -4.8637, ~, ~, ~, -2.6062, ~, ~, ~, ~, -0.1227 ] - [ -3.1523, ~, ~, ~, -1.7471, ~, ~, ~, ~, 0.0660 ] - [ -3.7465, ~, ~, ~, -2.3456, ~, ~, ~, ~, -0.0489 ] - [ -5.4416, ~, ~, ~, -3.1898, ~, ~, ~, ~, -0.2397 ] - [ -2.9806, ~, ~, ~, -1.5309, ~, ~, ~, ~, 0.1141 ] - [ -3.6255, ~, ~, ~, -2.0794, ~, ~, ~, ~, 0.0568 ] - [ -3.4166, ~, ~, ~, -1.8557, ~, ~, ~, ~, 0.0318 ] - [ -3.6627, ~, ~, ~, -2.0236, ~, ~, ~, ~, -0.0614 ] - [ -3.4978, ~, ~, ~, -1.9510, ~, ~, ~, ~, 0.0793 ] - [ -3.4850, ~, ~, ~, -1.6951, ~, ~, ~, ~, 0.0333 ] - [ -3.9257, ~, ~, ~, -1.8246, ~, ~, ~, ~, 0.1004 ] - [ -4.3903, ~, ~, ~, -2.6784, ~, ~, ~, ~, -0.4884 ] - [ -3.4212, ~, ~, ~, -2.0367, ~, ~, ~, ~, -0.0593 ] - [ -3.5506, ~, ~, ~, -1.9856, ~, ~, ~, ~, -0.1021 ] - [ -4.7163, ~, ~, ~, -2.8751, ~, ~, ~, ~, -0.3963 ] - [ -3.8814, ~, ~, ~, -2.1353, ~, ~, ~, ~, -0.0910 ] - [ -7.6465, ~, ~, ~, -4.6012, ~, ~, ~, ~, -0.3672 ] - [ -4.1486, ~, ~, ~, -2.2642, ~, ~, ~, ~, -0.0835 ] - [ -4.4253, ~, ~, ~, -2.6226, ~, ~, ~, ~, -0.1358 ] - [ -6.5650, ~, ~, ~, -4.3791, ~, ~, ~, ~, -0.4458 ] - [ -6.0045, ~, ~, ~, -3.7789, ~, ~, ~, ~, -0.4637 ] - [ -5.5042, ~, ~, ~, -3.4941, ~, ~, ~, ~, -0.2884 ] - [ -4.1315, ~, ~, ~, -2.1391, ~, ~, ~, ~, 0.1101 ] - [ -7.5248, ~, ~, ~, -5.2078, ~, ~, ~, ~, -0.5854 ] - [ -4.4212, ~, ~, ~, -2.2158, ~, ~, ~, ~, -0.0617 ] - [ -6.4639, ~, ~, ~, -3.6381, ~, ~, ~, ~, -0.2674 ] - [ -4.9160, ~, ~, ~, -3.1552, ~, ~, ~, ~, -0.5444 ] - [ -5.2504, ~, ~, ~, -3.1168, ~, ~, ~, ~, -0.4608 ] - [ -5.7489, ~, ~, ~, -3.3957, ~, ~, ~, ~, -0.4931 ] - [ -5.2810, ~, ~, ~, -2.8797, ~, ~, ~, ~, -0.3988 ] - [ -4.1590, ~, ~, ~, -2.0981, ~, ~, ~, ~, -0.0819 ] - [ -2.5689, ~, ~, ~, -2.1372, ~, ~, ~, ~, -0.2966 ] - [ -1.4066, ~, ~, ~, -1.8822, ~, ~, ~, ~, -0.5140 ] - [ -3.7024, ~, ~, ~, -2.2073, ~, ~, ~, ~, -0.1598 ] - [ -3.5710, ~, ~, ~, -2.0819, ~, ~, ~, ~, -0.1333 ] - [ -3.7941, ~, ~, ~, -2.1656, ~, ~, ~, ~, -0.1573 ] - [ -3.3191, ~, ~, ~, -1.9623, ~, ~, ~, ~, -0.1760 ] - [ -4.6583, ~, ~, ~, -3.1007, ~, ~, ~, ~, -0.3814 ] - [ -4.3822, ~, ~, ~, -3.2410, ~, ~, ~, ~, -0.5763 ] - [ -5.0047, ~, ~, ~, -3.1782, ~, ~, ~, ~, -0.3751 ] - [ -3.4113, ~, ~, ~, -2.5402, ~, ~, ~, ~, -0.4345 ] - [ -1.7069, ~, ~, ~, -1.9211, ~, ~, ~, ~, -0.5401 ] - [ -2.4355, ~, ~, ~, -1.3490, ~, ~, ~, ~, -0.0697 ] - [ -2.4037, ~, ~, ~, -1.5089, ~, ~, ~, ~, -0.1206 ] - [ -3.3548, ~, ~, ~, -1.5162, ~, ~, ~, ~, 0.0259 ] - [ -3.5979, ~, ~, ~, -2.5856, ~, ~, ~, ~, -0.2782 ] - [ -4.6032, ~, ~, ~, -3.0372, ~, ~, ~, ~, -0.3524 ] - [ -2.7044, ~, ~, ~, -1.4556, ~, ~, ~, ~, -0.0452 ] - [ -4.6437, ~, ~, ~, -2.6604, ~, ~, ~, ~, -0.2002 ] - [ -3.5505, ~, ~, ~, -1.9324, ~, ~, ~, ~, -0.1148 ] - [ -4.4557, ~, ~, ~, -2.4371, ~, ~, ~, ~, -0.1687 ] - [ -3.8776, ~, ~, ~, -1.7798, ~, ~, ~, ~, -0.0680 ] - [ -4.5244, ~, ~, ~, -2.8297, ~, ~, ~, ~, -0.3334 ] - [ -4.3898, ~, ~, ~, -2.6728, ~, ~, ~, ~, -0.2918 ] - [ -3.8339, ~, ~, ~, -2.3710, ~, ~, ~, ~, -0.3335 ] - [ -2.8549, ~, ~, ~, -1.5597, ~, ~, ~, ~, -0.1133 ] - [ -2.6707, ~, ~, ~, -1.2720, ~, ~, ~, ~, -0.0336 ] - [ -4.5852, ~, ~, ~, -2.6217, ~, ~, ~, ~, -0.2628 ] - [ -3.3841, ~, ~, ~, -2.0253, ~, ~, ~, ~, -0.2736 ] - [ -4.4603, ~, ~, ~, -2.4180, ~, ~, ~, ~, -0.1693 ] - [ -4.2613, ~, ~, ~, -2.9013, ~, ~, ~, ~, -0.3794 ] - [ -3.4972, ~, ~, ~, -1.8405, ~, ~, ~, ~, -0.1240 ] - [ -3.4047, ~, ~, ~, -1.7716, ~, ~, ~, ~, -0.0943 ] - [ -3.3983, ~, ~, ~, -1.7516, ~, ~, ~, ~, -0.1034 ] - [ -3.0158, ~, ~, ~, -1.5513, ~, ~, ~, ~, -0.1026 ] - [ -4.3217, ~, ~, ~, -2.5741, ~, ~, ~, ~, -0.2517 ] - [ -2.4196, ~, ~, ~, -1.1749, ~, ~, ~, ~, -0.0420 ] - [ -4.0451, ~, ~, ~, -2.3319, ~, ~, ~, ~, -0.2276 ] - [ -3.8174, ~, ~, ~, -1.9830, ~, ~, ~, ~, -0.1218 ] - [ -3.1189, ~, ~, ~, -1.5627, ~, ~, ~, ~, -0.0756 ] - [ -4.1255, ~, ~, ~, -2.2812, ~, ~, ~, ~, -0.0220 ] - [ -2.8874, ~, ~, ~, -1.4055, ~, ~, ~, ~, -0.0683 ] - [ -4.7746, ~, ~, ~, -2.7359, ~, ~, ~, ~, -0.2806 ] - [ -4.3351, ~, ~, ~, -2.2625, ~, ~, ~, ~, -0.1546 ] - [ -3.5355, ~, ~, ~, -1.7810, ~, ~, ~, ~, -0.1037 ] - [ -5.1139, ~, ~, ~, -2.8855, ~, ~, ~, ~, -0.1388 ] - [ -2.6463, ~, ~, ~, -1.7378, ~, ~, ~, ~, -0.1635 ] - [ -4.2092, ~, ~, ~, -1.9965, ~, ~, ~, ~, -0.1583 ] - [ -3.3857, ~, ~, ~, -1.9946, ~, ~, ~, ~, -0.1959 ] - [ -3.1727, ~, ~, ~, -1.5025, ~, ~, ~, ~, -0.0984 ] - [ -2.8464, ~, ~, ~, -1.5786, ~, ~, ~, ~, -0.1243 ] - [ -2.2449, ~, ~, ~, -1.1311, ~, ~, ~, ~, -0.0780 ] - [ -2.1200, ~, ~, ~, -1.1016, ~, ~, ~, ~, -0.0315 ] - [ -2.4143, ~, ~, ~, -1.2285, ~, ~, ~, ~, -0.0588 ] - [ -1.7969, ~, ~, ~, -0.8425, ~, ~, ~, ~, -0.0542 ] - [ -2.6688, ~, ~, ~, -1.3665, ~, ~, ~, ~, -0.1068 ] - [ -1.7681, ~, ~, ~, -0.8281, ~, ~, ~, ~, -0.0488 ] - [ -1.4036, ~, ~, ~, -0.6613, ~, ~, ~, ~, -0.0497 ] - [ -3.9126, ~, ~, ~, -1.8307, ~, ~, ~, ~, -0.0976 ] - [ -3.8037, ~, ~, ~, -1.7715, ~, ~, ~, ~, -0.0960 ] - [ -3.3766, ~, ~, ~, -1.5255, ~, ~, ~, ~, -0.0822 ] - [ -4.0981, ~, ~, ~, -1.9244, ~, ~, ~, ~, -0.0877 ] - [ -1.9727, ~, ~, ~, -0.9207, ~, ~, ~, ~, -0.0454 ] - [ -2.2191, ~, ~, ~, -1.0936, ~, ~, ~, ~, -0.0224 ] - [ -1.8475, ~, ~, ~, -0.8091, ~, ~, ~, ~, -0.0383 ] "corr_MP2_os/aQZ": - [ -1.7264, -1.8655, -1.9373, -1.9518, -1.9199, -1.8530, -1.7611, -1.4151, -0.8680, -0.2851 ] - [ 0.9152, 0.8086, 0.7515, 0.7295, 0.7305, 0.7452, 0.7669, 0.8347, 0.8853, 0.7958 ] - [ -0.1413, -0.2378, -0.2790, -0.2775, -0.2454, -0.1932, -0.1292, 0.0780, 0.3421, 0.5221 ] - [ -1.4809, -1.5189, -1.4999, -1.4387, -1.3486, -1.2411, -1.1251, -0.7827, -0.3549, 0.0145 ] - [ -0.2779, -0.2251, -0.1465, -0.0550, 0.0402, 0.1332, 0.2205, 0.4353, 0.6479, 0.7377 ] - [ -4.0504, -3.4845, -2.9864, -2.5513, -2.1731, -1.8455, -1.5619, -0.9218, -0.3242, 0.0720 ] - [ -0.4315, -0.3290, -0.2120, -0.0908, 0.0269, 0.1362, 0.2346, 0.4588, 0.6399, 0.6545 ] - [ -1.2735, -1.1977, -1.0916, -0.9670, -0.8335, -0.6992, -0.5693, -0.2347, 0.1180, 0.3482 ] - [ -4.5136, -3.9870, -3.5016, -3.0612, -2.6666, -2.3162, -2.0071, -1.2898, -0.5870, -0.0659 ] - [ -0.7071, -0.5401, -0.3704, -0.2079, -0.0585, 0.0748, 0.1912, 0.4460, 0.6410, 0.6489 ] - [ -1.4711, -1.3047, -1.1236, -0.9394, -0.7605, -0.5926, -0.4389, -0.0704, 0.2815, 0.4669 ] - [ -1.4395, -1.2232, -1.0087, -0.8052, -0.6182, -0.4501, -0.3018, 0.0345, 0.3266, 0.4447 ] - [ -1.9658, -1.7265, -1.4863, -1.2576, -1.0473, -0.8581, -0.6904, -0.3045, 0.0511, 0.2490 ] - [ -1.7515, -1.4225, -1.1264, -0.8641, -0.6343, -0.4346, -0.2619, 0.1236, 0.4602, 0.5820 ] - [ -3.1222, -2.6106, -2.1822, -1.8232, -1.5220, -1.2690, -1.0560, -0.5965, -0.1980, 0.0378 ] - [ -2.1247, -1.6770, -1.2935, -0.9693, -0.6974, -0.4704, -0.2812, 0.1176, 0.4381, 0.5542 ] - [ -5.0122, -4.4916, -4.0232, -3.6052, -3.2349, -2.9083, -2.6211, -1.9526, -1.2749, -0.6801 ] - [ -1.8714, -1.6345, -1.4046, -1.1858, -0.9817, -0.7947, -0.6260, -0.2265, 0.1567, 0.3822 ] - [ -2.8239, -2.4604, -2.1321, -1.8400, -1.5831, -1.3591, -1.1650, -0.7277, -0.3166, -0.0220 ] - [ -4.2383, -3.7659, -3.3489, -2.9840, -2.6663, -2.3898, -2.1488, -1.5888, -0.9971, -0.4183 ] - [ -2.5661, -2.1853, -1.8413, -1.5355, -1.2670, -1.0336, -0.8320, -0.3842, 0.0134, 0.2443 ] - [ -6.9048, -6.0929, -5.3572, -4.6958, -4.1057, -3.5822, -3.1202, -2.0446, -0.9822, -0.1792 ] - [ -2.9533, -2.5243, -2.1360, -1.7901, -1.4858, -1.2207, -0.9913, -0.4797, -0.0227, 0.2469 ] - [ -3.3974, -3.0567, -2.7273, -2.4163, -2.1286, -1.8664, -1.6303, -1.0674, -0.4982, -0.0658 ] - [ -5.5428, -5.1649, -4.7791, -4.3943, -4.0190, -3.6597, -3.3213, -2.4504, -1.4501, -0.5132 ] - [ -5.4997, -4.9981, -4.5224, -4.0797, -3.6734, -3.3046, -2.9721, -2.1680, -1.3037, -0.5108 ] - [ -4.4503, -4.0913, -3.7329, -3.3840, -3.0515, -2.7403, -2.4530, -1.7386, -0.9611, -0.2872 ] - [ -3.0012, -2.5614, -2.1616, -1.8034, -1.4863, -1.2087, -0.9677, -0.4297, 0.0423, 0.2885 ] - [ -6.5561, -6.1628, -5.7552, -5.3412, -4.9296, -4.5284, -4.1440, -3.1258, -1.9058, -0.7056 ] - [ -3.2267, -2.5962, -2.0775, -1.6510, -1.3002, -1.0113, -0.7732, -0.2796, 0.1152, 0.2970 ] - [ -4.7370, -4.0193, -3.4200, -2.9183, -2.4974, -2.1429, -1.8431, -1.1833, -0.5555, -0.0576 ] - [ -5.9089, -5.3657, -4.8666, -4.4116, -3.9999, -3.6297, -3.2986, -2.5074, -1.6720, -0.9028 ] - [ -5.8648, -5.1998, -4.6102, -4.0911, -3.6368, -3.2410, -2.8969, -2.1121, -1.3447, -0.7016 ] - [ -6.5540, -5.8205, -5.1692, -4.5947, -4.0906, -3.6499, -3.2655, -2.3841, -1.5160, -0.7865 ] - [ -6.4329, -5.5396, -4.7913, -4.1642, -3.6377, -3.1946, -2.8203, -2.0020, -1.2447, -0.6383 ] - [ -2.2646, -1.8550, -1.5023, -1.2034, -0.9532, -0.7451, -0.5729, -0.2136, 0.0860, 0.2659 ] - [ 0.3349, 0.0461, -0.1746, -0.3333, -0.4388, -0.5008, -0.5290, -0.4879, -0.2859, -0.0107 ] - [ 2.5551, 1.8982, 1.3201, 0.8275, 0.4208, 0.0955, -0.1559, -0.5605, -0.5935, -0.2232 ] - [ -1.9389, -1.7436, -1.5509, -1.3662, -1.1934, -1.0346, -0.8909, -0.5458, -0.1937, 0.0714 ] - [ -1.9320, -1.7207, -1.5163, -1.3239, -1.1465, -0.9856, -0.8414, -0.5007, -0.1617, 0.0825 ] - [ -2.9376, -2.5925, -2.2750, -1.9875, -1.7303, -1.5025, -1.3018, -0.8374, -0.3816, -0.0402 ] - [ -1.7793, -1.5908, -1.4101, -1.2411, -1.0862, -0.9462, -0.8212, -0.5253, -0.2216, 0.0266 ] - [ -2.1160, -2.0051, -1.8734, -1.7285, -1.5774, -1.4261, -1.2791, -0.8884, -0.4335, -0.0257 ] - [ -1.9326, -1.9426, -1.9125, -1.8514, -1.7686, -1.6717, -1.5672, -1.2490, -0.8049, -0.2978 ] - [ -3.8977, -3.5444, -3.2018, -2.8766, -2.5734, -2.2948, -2.0414, -1.4247, -0.7697, -0.2099 ] - [ -1.4517, -1.4875, -1.4769, -1.4315, -1.3622, -1.2778, -1.1854, -0.9034, -0.5172, -0.1033 ] - [ 3.5467, 3.0073, 2.5138, 2.0757, 1.6965, 1.3756, 1.1093, 0.5792, 0.2382, 0.1632 ] - [ -1.7834, -1.5612, -1.3535, -1.1645, -0.9955, -0.8466, -0.7164, -0.4200, -0.1388, 0.0559 ] - [ -1.1051, -1.0702, -1.0088, -0.9319, -0.8480, -0.7628, -0.6801, -0.4636, -0.2166, -0.0024 ] - [ -1.8085, -1.4220, -1.0997, -0.8345, -0.6179, -0.4415, -0.2981, -0.0082, 0.2107, 0.2842 ] - [ -1.8438, -1.7822, -1.7087, -1.6219, -1.5234, -1.4163, -1.3042, -0.9701, -0.5244, -0.0923 ] - [ -3.2552, -2.9526, -2.6640, -2.3906, -2.1342, -1.8963, -1.6779, -1.1391, -0.5618, -0.0769 ] - [ -1.9217, -1.6202, -1.3570, -1.1285, -0.9316, -0.7629, -0.6192, -0.3062, -0.0333, 0.1275 ] - [ -4.3325, -3.7534, -3.2495, -2.8120, -2.4332, -2.1061, -1.8241, -1.1912, -0.5950, -0.1447 ] - [ -3.4191, -2.9145, -2.4816, -2.1113, -1.7956, -1.5272, -1.2993, -0.8024, -0.3588, -0.0493 ] - [ -2.9151, -2.4713, -2.0885, -1.7602, -1.4803, -1.2430, -1.0424, -0.6093, -0.2251, 0.0506 ] - [ -2.9649, -2.3968, -1.9387, -1.5709, -1.2757, -1.0382, -0.8461, -0.4557, -0.1356, 0.0698 ] - [ -2.4179, -2.2072, -1.9920, -1.7813, -1.5816, -1.3965, -1.2278, -0.8186, -0.3899, -0.0326 ] - [ -2.4470, -2.2035, -1.9645, -1.7376, -1.5275, -1.3365, -1.1650, -0.7580, -0.3430, -0.0109 ] - [ -2.0412, -1.8450, -1.6527, -1.4713, -1.3047, -1.1546, -1.0209, -0.7050, -0.3738, -0.0699 ] - [ -2.1622, -1.8854, -1.6374, -1.4188, -1.2283, -1.0633, -0.9208, -0.6006, -0.2969, -0.0694 ] - [ -1.9935, -1.6430, -1.3522, -1.1120, -0.9137, -0.7498, -0.6139, -0.3270, -0.0836, 0.0613 ] - [ -3.3275, -2.9144, -2.5437, -2.2156, -1.9282, -1.6783, -1.4617, -0.9718, -0.5001, -0.1307 ] - [ -2.5464, -2.2649, -2.0072, -1.7764, -1.5725, -1.3941, -1.2387, -0.8812, -0.5153, -0.1768 ] - [ -3.5587, -3.0667, -2.6380, -2.2678, -1.9497, -1.6771, -1.4436, -0.9236, -0.4372, -0.0809 ] - [ -1.1121, -1.1388, -1.1305, -1.0946, -1.0394, -0.9724, -0.8994, -0.6832, -0.4110, -0.1432 ] - [ -2.6944, -2.3036, -1.9665, -1.6781, -1.4327, -1.2243, -1.0472, -0.6583, -0.3020, -0.0474 ] - [ -2.6708, -2.2676, -1.9218, -1.6274, -1.3779, -1.1666, -0.9876, -0.5961, -0.2428, -0.0039 ] - [ -3.0399, -2.5834, -2.1961, -1.8686, -1.5922, -1.3584, -1.1604, -0.7263, -0.3319, -0.0584 ] - [ -2.3080, -1.9409, -1.6328, -1.3758, -1.1617, -0.9833, -0.8341, -0.5127, -0.2233, -0.0144 ] - [ -2.9632, -2.6090, -2.2841, -1.9905, -1.7283, -1.4967, -1.2936, -0.8284, -0.3802, -0.0413 ] - [ -2.0540, -1.6926, -1.3932, -1.1463, -0.9434, -0.7766, -0.6395, -0.3552, -0.1210, 0.0191 ] - [ -3.5328, -3.0689, -2.6605, -2.3042, -1.9957, -1.7300, -1.5017, -0.9926, -0.5139, -0.1435 ] - [ -3.2571, -2.7471, -2.3162, -1.9534, -1.6487, -1.3931, -1.1786, -0.7185, -0.3162, -0.0478 ] - [ -2.7013, -2.2510, -1.8751, -1.5626, -1.3032, -1.0879, -0.9092, -0.5323, -0.2129, -0.0120 ] - [ -3.0691, -2.6035, -2.1899, -1.8265, -1.5100, -1.2365, -1.0012, -0.4789, -0.0052, 0.3021 ] - [ -2.9862, -2.4761, -2.0558, -1.7102, -1.4263, -1.1931, -1.0012, -0.6032, -0.2734, -0.0583 ] - [ -5.1285, -4.4528, -3.8676, -3.3630, -2.9296, -2.5581, -2.2398, -1.5309, -0.8616, -0.3238 ] - [ -4.3448, -3.6785, -3.1179, -2.6473, -2.2527, -1.9219, -1.6443, -1.0482, -0.5230, -0.1506 ] - [ -3.6018, -3.0181, -2.5328, -2.1300, -1.7960, -1.5189, -1.2887, -0.8028, -0.3865, -0.1016 ] - [ -5.0344, -4.3420, -3.7359, -3.2083, -2.7512, -2.3566, -2.0168, -1.2560, -0.5430, -0.0100 ] - [ 0.3771, 0.2966, 0.2570, 0.2467, 0.2551, 0.2739, 0.2971, 0.3608, 0.4013, 0.3552 ] - [ -2.8954, -2.3509, -1.9176, -1.5736, -1.3002, -1.0819, -0.9063, -0.5513, -0.2595, -0.0606 ] - [ -0.8622, -0.7725, -0.6770, -0.5822, -0.4930, -0.4123, -0.3414, -0.1859, -0.0586, 0.0140 ] - [ -2.0716, -1.6624, -1.3424, -1.0913, -0.8929, -0.7346, -0.6071, -0.3471, -0.1299, 0.0116 ] - [ -0.2725, -0.2244, -0.1701, -0.1157, -0.0655, -0.0218, 0.0144, 0.0813, 0.1068, 0.0782 ] - [ -1.4842, -1.2537, -1.0586, -0.8949, -0.7578, -0.6430, -0.5464, -0.3368, -0.1490, -0.0218 ] - [ -0.0626, 0.0035, 0.0693, 0.1292, 0.1804, 0.2222, 0.2549, 0.3098, 0.3205, 0.2568 ] - [ -1.2670, -1.0286, -0.8258, -0.6558, -0.5149, -0.3985, -0.3027, -0.1043, 0.0548, 0.1268 ] - [ -1.4699, -1.2121, -1.0035, -0.8348, -0.6980, -0.5865, -0.4952, -0.3054, -0.1454, -0.0386 ] - [ -1.2915, -1.0881, -0.9132, -0.7655, -0.6424, -0.5409, -0.4579, -0.2897, -0.1573, -0.0653 ] - [ -1.6821, -1.3870, -1.1499, -0.9581, -0.8021, -0.6743, -0.5689, -0.3484, -0.1623, -0.0420 ] - [ -1.1173, -0.9137, -0.7544, -0.6288, -0.5290, -0.4486, -0.3832, -0.2469, -0.1260, -0.0353 ] - [ -2.6873, -2.1673, -1.7532, -1.4235, -1.1599, -0.9478, -0.7761, -0.4260, -0.1427, 0.0211 ] - [ -2.6656, -2.1511, -1.7422, -1.4166, -1.1563, -0.9468, -0.7768, -0.4297, -0.1486, 0.0134 ] - [ -2.3741, -1.9085, -1.5414, -1.2515, -1.0211, -0.8368, -0.6881, -0.3874, -0.1481, -0.0108 ] - [ -4.0470, -3.2847, -2.6671, -2.1663, -1.7600, -1.4298, -1.1614, -0.6195, -0.2065, 0.0032 ] - [ -1.2779, -1.0140, -0.8045, -0.6388, -0.5077, -0.4039, -0.3212, -0.1585, -0.0362, 0.0238 ] - [ -0.6310, -0.4375, -0.2795, -0.1531, -0.0536, 0.0236, 0.0827, 0.1854, 0.2332, 0.2029 ] - [ -1.8962, -1.5168, -1.2195, -0.9863, -0.8028, -0.6580, -0.5430, -0.3174, -0.1444, -0.0389 ] "corr_MP2_ss/aQZ": - [ -2.6266, -2.5265, -2.3984, -2.2493, -2.0868, -1.9175, -1.7471, -1.2692, -0.6804, -0.1606 ] - [ -2.1562, -1.9201, -1.6858, -1.4610, -1.2508, -1.0582, -0.8846, -0.4761, -0.0895, 0.1467 ] - [ -2.7931, -2.5735, -2.3438, -2.1124, -1.8861, -1.6702, -1.4681, -0.9590, -0.4131, 0.0142 ] - [ -3.4713, -3.1973, -2.9155, -2.6352, -2.3637, -2.1066, -1.8673, -1.2689, -0.6318, -0.1277 ] - [ -2.3595, -2.0730, -1.8018, -1.5513, -1.3242, -1.1214, -0.9420, -0.5276, -0.1296, 0.1509 ] - [ -4.9917, -4.2786, -3.6615, -3.1302, -2.6748, -2.2855, -1.9534, -1.2240, -0.5713, -0.1297 ] - [ -3.2555, -2.8390, -2.4568, -2.1116, -1.8041, -1.5330, -1.2962, -0.7598, -0.2663, 0.0595 ] - [ -3.8652, -3.4728, -3.0962, -2.7417, -2.4135, -2.1137, -1.8431, -1.1961, -0.5460, -0.0560 ] - [ -5.5673, -4.8865, -4.2763, -3.7347, -3.2578, -2.8403, -2.4761, -1.6458, -0.8500, -0.2451 ] - [ -3.0815, -2.6392, -2.2421, -1.8911, -1.5843, -1.3188, -1.0905, -0.5880, -0.1497, 0.1083 ] - [ -3.7452, -3.2928, -2.8731, -2.4902, -2.1455, -1.8387, -1.5679, -0.9440, -0.3533, 0.0503 ] - [ -3.5208, -3.0484, -2.6225, -2.2438, -1.9108, -1.6206, -1.3693, -0.8079, -0.3010, 0.0270 ] - [ -3.7680, -3.2710, -2.8235, -2.4269, -2.0796, -1.7780, -1.5179, -0.9392, -0.4168, -0.0677 ] - [ -3.6226, -3.1478, -2.7262, -2.3543, -2.0274, -1.7407, -1.4895, -0.9084, -0.3373, 0.0710 ] - [ -3.5943, -3.0131, -2.5202, -2.1035, -1.7522, -1.4567, -1.2083, -0.6783, -0.2324, 0.0270 ] - [ -4.0525, -3.3603, -2.7784, -2.2924, -1.8883, -1.5527, -1.2740, -0.6887, -0.1994, 0.0956 ] - [ -4.4712, -3.9501, -3.4867, -3.0782, -2.7208, -2.4096, -2.1396, -1.5299, -0.9515, -0.4919 ] - [ -3.5073, -3.1066, -2.7343, -2.3929, -2.0837, -1.8066, -1.5605, -0.9877, -0.4394, -0.0602 ] - [ -3.6548, -3.1744, -2.7479, -2.3728, -2.0454, -1.7613, -1.5158, -0.9664, -0.4611, -0.1087 ] - [ -4.8363, -4.2642, -3.7625, -3.3252, -2.9452, -2.6155, -2.3292, -1.6728, -1.0084, -0.4054 ] - [ -3.9625, -3.4289, -2.9552, -2.5389, -2.1762, -1.8623, -1.5919, -0.9923, -0.4538, -0.0926 ] - [ -7.8073, -6.8982, -6.0777, -5.3429, -4.6890, -4.1103, -3.6005, -2.4177, -1.2589, -0.3731 ] - [ -4.2375, -3.6591, -3.1472, -2.6986, -2.3086, -1.9715, -1.6817, -1.0399, -0.4654, -0.0853 ] - [ -4.5392, -4.0077, -3.5208, -3.0803, -2.6859, -2.3357, -2.0269, -1.3136, -0.6301, -0.1437 ] - [ -6.7255, -6.1122, -5.5288, -4.9806, -4.4711, -4.0024, -3.5747, -2.5252, -1.4042, -0.4558 ] - [ -6.1526, -5.4912, -4.8895, -4.3473, -3.8627, -3.4320, -3.0510, -2.1575, -1.2488, -0.4720 ] - [ -5.6418, -5.0651, -4.5256, -4.0273, -3.5720, -3.1599, -2.7897, -1.9060, -1.0064, -0.2973 ] - [ -4.2352, -3.6248, -3.0829, -2.6066, -2.1914, -1.8321, -1.5230, -0.8407, -0.2438, 0.1068 ] - [ -7.7056, -7.0670, -6.4517, -5.8652, -5.3123, -4.7962, -4.3189, -3.1190, -1.7852, -0.5964 ] - [ -4.5227, -3.8068, -3.2021, -2.6925, -2.2638, -1.9036, -1.6009, -0.9536, -0.4019, -0.0606 ] - [ -6.6142, -5.7215, -4.9524, -4.2905, -3.7215, -3.2323, -2.8116, -1.8675, -0.9697, -0.2748 ] - [ -5.0039, -4.4886, -4.0174, -3.5906, -3.2068, -2.8641, -2.5599, -1.8453, -1.1300, -0.5489 ] - [ -5.3278, -4.6780, -4.1035, -3.5992, -3.1588, -2.7761, -2.4445, -1.6971, -0.9953, -0.4629 ] - [ -5.8379, -5.1177, -4.4834, -3.9281, -3.4443, -3.0244, -2.6610, -1.8425, -1.0748, -0.4957 ] - [ -5.3800, -4.6000, -3.9444, -3.3933, -2.9298, -2.5395, -2.2103, -1.4971, -0.8616, -0.4004 ] - [ -4.3501, -3.6800, -3.1048, -2.6161, -2.2041, -1.8584, -1.5692, -0.9559, -0.4332, -0.0778 ] - [ -2.7100, -2.6195, -2.5044, -2.3698, -2.2217, -2.0660, -1.9078, -1.4562, -0.8770, -0.3079 ] - [ -1.5639, -1.7268, -1.8515, -1.9357, -1.9802, -1.9885, -1.9656, -1.7644, -1.2665, -0.5349 ] - [ -3.8497, -3.3985, -2.9886, -2.6205, -2.2927, -2.0031, -1.7487, -1.1629, -0.5961, -0.1634 ] - [ -3.7079, -3.2544, -2.8458, -2.4814, -2.1594, -1.8767, -1.6299, -1.0676, -0.5329, -0.1357 ] - [ -3.9266, -3.4238, -2.9772, -2.5843, -2.2411, -1.9429, -1.6849, -1.1047, -0.5616, -0.1612 ] - [ -3.4602, -3.0417, -2.6676, -2.3362, -2.0449, -1.7901, -1.5683, -1.0632, -0.5745, -0.1820 ] - [ -4.8254, -4.3770, -3.9550, -3.5618, -3.1993, -2.8679, -2.5673, -1.8366, -1.0626, -0.3899 ] - [ -4.5370, -4.2324, -3.9272, -3.6277, -3.3389, -3.0646, -2.8071, -2.1436, -1.3681, -0.5912 ] - [ -5.1504, -4.6145, -4.1205, -3.6702, -3.2637, -2.8995, -2.5753, -1.8102, -1.0327, -0.3830 ] - [ -3.5456, -3.3177, -3.0836, -2.8500, -2.6224, -2.4051, -2.2004, -1.6730, -1.0594, -0.4467 ] - [ -1.8635, -1.9443, -1.9971, -2.0198, -2.0136, -1.9816, -1.9281, -1.6838, -1.2069, -0.5507 ] - [ -2.5423, -2.2055, -1.9051, -1.6406, -1.4101, -1.2108, -1.0394, -0.6590, -0.3126, -0.0693 ] - [ -2.5322, -2.2747, -2.0275, -1.7961, -1.5838, -1.3920, -1.2207, -0.8186, -0.4233, -0.1217 ] - [ -3.5189, -2.9026, -2.3867, -1.9584, -1.6048, -1.3138, -1.0747, -0.5827, -0.1895, 0.0326 ] - [ -3.7416, -3.4673, -3.1974, -2.9332, -2.6774, -2.4323, -2.2004, -1.5972, -0.9034, -0.2904 ] - [ -4.7462, -4.2974, -3.8770, -3.4864, -3.1268, -2.7985, -2.5008, -1.7775, -1.0139, -0.3609 ] - [ -2.8210, -2.4300, -2.0855, -1.7844, -1.5230, -1.2974, -1.1036, -0.6756, -0.2941, -0.0439 ] - [ -4.7630, -4.1546, -3.6178, -3.1463, -2.7340, -2.3747, -2.0626, -1.3554, -0.6889, -0.2031 ] - [ -3.6659, -3.1589, -2.7171, -2.3340, -2.0030, -1.7183, -1.4740, -0.9331, -0.4455, -0.1135 ] - [ -4.6322, -3.9919, -3.4353, -2.9545, -2.5414, -2.1878, -1.8860, -1.2225, -0.6209, -0.1800 ] - [ -4.0349, -3.3170, -2.7311, -2.2546, -1.8676, -1.5530, -1.2967, -0.7731, -0.3477, -0.0708 ] - [ -4.6518, -4.1512, -3.6915, -3.2748, -2.9012, -2.5688, -2.2750, -1.5900, -0.9057, -0.3373 ] - [ -4.5085, -3.9935, -3.5267, -3.1085, -2.7375, -2.4105, -2.1239, -1.4644, -0.8183, -0.2943 ] - [ -3.9525, -3.5077, -3.1074, -2.7514, -2.4378, -2.1632, -1.9235, -1.3738, -0.8253, -0.3385 ] - [ -2.9730, -2.5620, -2.2044, -1.8958, -1.6312, -1.4049, -1.2118, -0.7866, -0.3992, -0.1186 ] - [ -2.7849, -2.3142, -1.9240, -1.6018, -1.3360, -1.1166, -0.9352, -0.5556, -0.2376, -0.0345 ] - [ -4.7161, -4.1024, -3.5650, -3.0980, -2.6945, -2.3470, -2.0483, -1.3816, -0.7552, -0.2668 ] - [ -3.5054, -3.0817, -2.7074, -2.3803, -2.0966, -1.8514, -1.6400, -1.1627, -0.6945, -0.2809 ] - [ -4.6044, -3.9500, -3.3874, -2.9063, -2.4962, -2.1472, -1.8503, -1.1983, -0.6045, -0.1730 ] - [ -4.3999, -4.0197, -3.6533, -3.3057, -2.9804, -2.6799, -2.4052, -1.7307, -1.0106, -0.3856 ] - [ -3.6192, -3.0816, -2.6237, -2.2358, -1.9080, -1.6315, -1.3983, -0.8935, -0.4447, -0.1266 ] - [ -3.5248, -2.9938, -2.5421, -2.1599, -1.8374, -1.5655, -1.3362, -0.8403, -0.4009, -0.0959 ] - [ -3.5201, -2.9797, -2.5238, -2.1406, -1.8190, -1.5490, -1.3221, -0.8334, -0.4027, -0.1060 ] - [ -3.1484, -2.6606, -2.2522, -1.9115, -1.6274, -1.3904, -1.1921, -0.7666, -0.3868, -0.1067 ] - [ -4.4201, -3.8959, -3.4234, -3.0018, -2.6287, -2.3009, -2.0144, -1.3597, -0.7332, -0.2539 ] - [ -2.5079, -2.0961, -1.7509, -1.4628, -1.2230, -1.0237, -0.8582, -0.5110, -0.2227, -0.0437 ] - [ -4.1544, -3.6246, -3.1577, -2.7494, -2.3944, -2.0870, -1.8216, -1.2256, -0.6640, -0.2317 ] - [ -3.9196, -3.3253, -2.8216, -2.3960, -2.0371, -1.7348, -1.4800, -0.9311, -0.4506, -0.1242 ] - [ -3.2168, -2.7056, -2.2760, -1.9160, -1.6149, -1.3633, -1.1529, -0.7058, -0.3246, -0.0771 ] - [ -4.2500, -3.6840, -3.1819, -2.7404, -2.3546, -2.0193, -1.7290, -1.0755, -0.4656, -0.0278 ] - [ -2.9718, -2.4820, -2.0741, -1.7352, -1.4537, -1.2201, -1.0261, -0.6192, -0.2813, -0.0696 ] - [ -4.8763, -4.2429, -3.6906, -3.2114, -2.7969, -2.4391, -2.1307, -1.4386, -0.7858, -0.2840 ] - [ -4.4302, -3.7615, -3.1959, -2.7182, -2.3152, -1.9754, -1.6889, -1.0699, -0.5266, -0.1565 ] - [ -3.6253, -3.0515, -2.5704, -2.1677, -1.8310, -1.5494, -1.3138, -0.8125, -0.3843, -0.1046 ] - [ -5.2305, -4.5459, -3.9437, -3.4167, -2.9575, -2.5586, -2.2127, -1.4307, -0.6910, -0.1437 ] - [ -2.7443, -2.5031, -2.2595, -2.0225, -1.7984, -1.5915, -1.4036, -0.9550, -0.5111, -0.1708 ] - [ -4.3447, -3.5858, -2.9712, -2.4738, -2.0708, -1.7434, -1.4763, -0.9280, -0.4739, -0.1609 ] - [ -3.4903, -3.0698, -2.6907, -2.3530, -2.0550, -1.7942, -1.5673, -1.0536, -0.5689, -0.1998 ] - [ -3.2845, -2.7028, -2.2370, -1.8631, -1.5616, -1.3170, -1.1172, -0.7037, -0.3514, -0.1014 ] - [ -2.9451, -2.5548, -2.2082, -1.9042, -1.6400, -1.4123, -1.2170, -0.7867, -0.4011, -0.1304 ] - [ -2.3248, -1.9559, -1.6472, -1.3901, -1.1764, -0.9987, -0.8507, -0.5368, -0.2662, -0.0803 ] - [ -2.2002, -1.8828, -1.6021, -1.3580, -1.1483, -0.9698, -0.8187, -0.4939, -0.2156, -0.0353 ] - [ -2.4929, -2.1097, -1.7829, -1.5069, -1.2749, -1.0806, -0.9178, -0.5705, -0.2689, -0.0629 ] - [ -1.8651, -1.5362, -1.2704, -1.0556, -0.8815, -0.7399, -0.6243, -0.3861, -0.1885, -0.0562 ] - [ -2.7650, -2.3410, -1.9825, -1.6808, -1.4280, -1.2164, -1.0395, -0.6633, -0.3398, -0.1151 ] - [ -1.8378, -1.5116, -1.2497, -1.0385, -0.8674, -0.7280, -0.6138, -0.3772, -0.1798, -0.0506 ] - [ -1.4790, -1.2147, -1.0055, -0.8392, -0.7059, -0.5982, -0.5105, -0.3281, -0.1692, -0.0520 ] - [ -4.0342, -3.3191, -2.7407, -2.2727, -1.8931, -1.5841, -1.3316, -0.8111, -0.3807, -0.0997 ] - [ -3.9168, -3.2167, -2.6523, -2.1967, -1.8280, -1.5285, -1.2840, -0.7811, -0.3667, -0.0976 ] - [ -3.4931, -2.8490, -2.3333, -1.9199, -1.5875, -1.3192, -1.1017, -0.6598, -0.3047, -0.0827 ] - [ -4.2086, -3.4709, -2.8713, -2.3827, -1.9833, -1.6558, -1.3864, -0.8280, -0.3707, -0.0900 ] - [ -2.0363, -1.6787, -1.3866, -1.1482, -0.9538, -0.7950, -0.6650, -0.3980, -0.1813, -0.0467 ] - [ -2.2951, -1.9324, -1.6217, -1.3579, -1.1357, -0.9494, -0.7937, -0.4651, -0.1920, -0.0257 ] - [ -1.9038, -1.5427, -1.2547, -1.0246, -0.8403, -0.6922, -0.5729, -0.3339, -0.1487, -0.0395 ] "corr_MP2_os/a5Z": - [ -1.9417, ~, ~, ~, -2.0268, ~, ~, ~, ~, -0.2946 ] - [ 0.7186, ~, ~, ~, 0.6273, ~, ~, ~, ~, 0.7807 ] - [ -0.3498, ~, ~, ~, -0.3544, ~, ~, ~, ~, 0.5090 ] - [ -1.7075, ~, ~, ~, -1.4698, ~, ~, ~, ~, -0.0003 ] - [ -0.4420, ~, ~, ~, -0.0407, ~, ~, ~, ~, 0.7282 ] - [ -4.2310, ~, ~, ~, -2.2530, ~, ~, ~, ~, 0.0636 ] - [ -0.6169, ~, ~, ~, -0.0674, ~, ~, ~, ~, 0.6408 ] - [ -1.4869, ~, ~, ~, -0.9434, ~, ~, ~, ~, 0.3371 ] - [ -4.7002, ~, ~, ~, -2.7577, ~, ~, ~, ~, -0.0761 ] - [ -0.8625, ~, ~, ~, -0.1338, ~, ~, ~, ~, 0.6373 ] - [ -1.6460, ~, ~, ~, -0.8453, ~, ~, ~, ~, 0.4585 ] - [ -1.5831, ~, ~, ~, -0.6828, ~, ~, ~, ~, 0.4396 ] - [ -2.1105, ~, ~, ~, -1.1144, ~, ~, ~, ~, 0.2404 ] - [ -1.9281, ~, ~, ~, -0.7297, ~, ~, ~, ~, 0.5696 ] - [ -3.2802, ~, ~, ~, -1.5954, ~, ~, ~, ~, 0.0294 ] - [ -2.3092, ~, ~, ~, -0.7742, ~, ~, ~, ~, 0.5462 ] - [ -5.1277, ~, ~, ~, -3.2861, ~, ~, ~, ~, -0.6836 ] - [ -2.0248, ~, ~, ~, -1.0554, ~, ~, ~, ~, 0.3796 ] - [ -2.9806, ~, ~, ~, -1.6584, ~, ~, ~, ~, -0.0269 ] - [ -4.3974, ~, ~, ~, -2.7419, ~, ~, ~, ~, -0.4204 ] - [ -2.7123, ~, ~, ~, -1.3363, ~, ~, ~, ~, 0.2381 ] - [ -7.1360, ~, ~, ~, -4.2203, ~, ~, ~, ~, -0.1899 ] - [ -3.0877, ~, ~, ~, -1.5469, ~, ~, ~, ~, 0.2419 ] - [ -3.5702, ~, ~, ~, -2.2118, ~, ~, ~, ~, -0.0695 ] - [ -5.7730, ~, ~, ~, -4.1374, ~, ~, ~, ~, -0.5192 ] - [ -5.6771, ~, ~, ~, -3.7550, ~, ~, ~, ~, -0.5108 ] - [ -4.6507, ~, ~, ~, -3.1510, ~, ~, ~, ~, -0.2913 ] - [ -3.1389, ~, ~, ~, -1.5474, ~, ~, ~, ~, 0.2868 ] - [ -6.8169, ~, ~, ~, -5.0683, ~, ~, ~, ~, -0.7148 ] - [ -3.3644, ~, ~, ~, -1.3580, ~, ~, ~, ~, 0.2941 ] - [ -4.9600, ~, ~, ~, -2.6115, ~, ~, ~, ~, -0.0652 ] - [ -6.0517, ~, ~, ~, -4.0718, ~, ~, ~, ~, -0.9034 ] - [ -5.9965, ~, ~, ~, -3.6985, ~, ~, ~, ~, -0.7028 ] - [ -6.6743, ~, ~, ~, -4.1436, ~, ~, ~, ~, -0.7862 ] - [ -6.5477, ~, ~, ~, -3.6842, ~, ~, ~, ~, -0.6394 ] - [ -2.5337, ~, ~, ~, -1.0867, ~, ~, ~, ~, 0.2513 ] - [ 0.0682, ~, ~, ~, -0.5822, ~, ~, ~, ~, -0.0216 ] - [ 2.2336, ~, ~, ~, 0.2369, ~, ~, ~, ~, -0.2383 ] - [ -2.1415, ~, ~, ~, -1.2903, ~, ~, ~, ~, 0.0644 ] - [ -2.1187, ~, ~, ~, -1.2336, ~, ~, ~, ~, 0.0766 ] - [ -3.0925, ~, ~, ~, -1.7986, ~, ~, ~, ~, -0.0440 ] - [ -1.9657, ~, ~, ~, -1.1733, ~, ~, ~, ~, 0.0217 ] - [ -2.3933, ~, ~, ~, -1.7191, ~, ~, ~, ~, -0.0370 ] - [ -2.1731, ~, ~, ~, -1.8961, ~, ~, ~, ~, -0.3064 ] - [ -4.0966, ~, ~, ~, -2.6681, ~, ~, ~, ~, -0.2154 ] - [ -1.6691, ~, ~, ~, -1.4748, ~, ~, ~, ~, -0.1114 ] - [ 3.1998, ~, ~, ~, 1.4891, ~, ~, ~, ~, 0.1451 ] - [ -1.9130, ~, ~, ~, -1.0559, ~, ~, ~, ~, 0.0494 ] - [ -1.2829, ~, ~, ~, -0.9354, ~, ~, ~, ~, -0.0104 ] - [ -2.0234, ~, ~, ~, -0.7160, ~, ~, ~, ~, 0.2741 ] - [ -2.1017, ~, ~, ~, -1.6682, ~, ~, ~, ~, -0.1022 ] - [ -3.4801, ~, ~, ~, -2.2556, ~, ~, ~, ~, -0.0858 ] - [ -2.0826, ~, ~, ~, -1.0119, ~, ~, ~, ~, 0.1196 ] - [ -4.4945, ~, ~, ~, -2.5189, ~, ~, ~, ~, -0.1487 ] - [ -3.5764, ~, ~, ~, -1.8805, ~, ~, ~, ~, -0.0564 ] - [ -3.1320, ~, ~, ~, -1.5874, ~, ~, ~, ~, 0.0432 ] - [ -3.1529, ~, ~, ~, -1.3575, ~, ~, ~, ~, 0.0632 ] - [ -2.6126, ~, ~, ~, -1.6758, ~, ~, ~, ~, -0.0366 ] - [ -2.6253, ~, ~, ~, -1.6108, ~, ~, ~, ~, -0.0138 ] - [ -2.2148, ~, ~, ~, -1.3866, ~, ~, ~, ~, -0.0710 ] - [ -2.2853, ~, ~, ~, -1.2846, ~, ~, ~, ~, -0.0725 ] - [ -2.1179, ~, ~, ~, -0.9668, ~, ~, ~, ~, 0.0569 ] - [ -3.5139, ~, ~, ~, -2.0139, ~, ~, ~, ~, -0.1353 ] - [ -2.7060, ~, ~, ~, -1.6503, ~, ~, ~, ~, -0.1802 ] - [ -3.7021, ~, ~, ~, -2.0094, ~, ~, ~, ~, -0.0816 ] - [ -1.3325, ~, ~, ~, -1.1516, ~, ~, ~, ~, -0.1421 ] - [ -2.8294, ~, ~, ~, -1.4894, ~, ~, ~, ~, -0.0495 ] - [ -2.7930, ~, ~, ~, -1.4295, ~, ~, ~, ~, -0.0064 ] - [ -3.1475, ~, ~, ~, -1.6350, ~, ~, ~, ~, -0.0600 ] - [ -2.4327, ~, ~, ~, -1.2156, ~, ~, ~, ~, -0.0166 ] - [ -3.1223, ~, ~, ~, -1.8040, ~, ~, ~, ~, -0.0426 ] - [ -2.1592, ~, ~, ~, -0.9889, ~, ~, ~, ~, 0.0160 ] - [ -3.6840, ~, ~, ~, -2.0684, ~, ~, ~, ~, -0.1470 ] - [ -3.3677, ~, ~, ~, -1.6937, ~, ~, ~, ~, -0.0472 ] - [ -2.8097, ~, ~, ~, -1.3485, ~, ~, ~, ~, -0.0134 ] - [ -3.2460, ~, ~, ~, -1.6000, ~, ~, ~, ~, 0.2928 ] - [ -3.0908, ~, ~, ~, -1.4731, ~, ~, ~, ~, -0.0609 ] - [ -5.2720, ~, ~, ~, -3.0015, ~, ~, ~, ~, -0.3262 ] - [ -4.4521, ~, ~, ~, -2.2978, ~, ~, ~, ~, -0.1497 ] - [ -3.7075, ~, ~, ~, -1.8414, ~, ~, ~, ~, -0.1025 ] - [ -5.2020, ~, ~, ~, -2.8397, ~, ~, ~, ~, -0.0176 ] - [ 0.1854, ~, ~, ~, 0.1524, ~, ~, ~, ~, 0.3483 ] - [ -3.0607, ~, ~, ~, -1.3630, ~, ~, ~, ~, -0.0614 ] - [ -1.0566, ~, ~, ~, -0.5930, ~, ~, ~, ~, 0.0098 ] - [ -2.2169, ~, ~, ~, -0.9490, ~, ~, ~, ~, 0.0085 ] - [ -0.4315, ~, ~, ~, -0.1428, ~, ~, ~, ~, 0.0769 ] - [ -1.5769, ~, ~, ~, -0.7938, ~, ~, ~, ~, -0.0229 ] - [ -0.2009, ~, ~, ~, 0.1133, ~, ~, ~, ~, 0.2517 ] - [ -1.3745, ~, ~, ~, -0.5628, ~, ~, ~, ~, 0.1234 ] - [ -1.5384, ~, ~, ~, -0.7234, ~, ~, ~, ~, -0.0394 ] - [ -1.4147, ~, ~, ~, -0.7001, ~, ~, ~, ~, -0.0663 ] - [ -1.7379, ~, ~, ~, -0.8209, ~, ~, ~, ~, -0.0426 ] - [ -1.1850, ~, ~, ~, -0.5542, ~, ~, ~, ~, -0.0359 ] - [ -2.8538, ~, ~, ~, -1.2242, ~, ~, ~, ~, 0.0172 ] - [ -2.8186, ~, ~, ~, -1.2131, ~, ~, ~, ~, 0.0102 ] - [ -2.5058, ~, ~, ~, -1.0659, ~, ~, ~, ~, -0.0118 ] - [ -4.1741, ~, ~, ~, -1.8102, ~, ~, ~, ~, 0.0005 ] - [ -1.3597, ~, ~, ~, -0.5384, ~, ~, ~, ~, 0.0229 ] - [ -0.7606, ~, ~, ~, -0.1132, ~, ~, ~, ~, 0.1991 ] - [ -1.9577, ~, ~, ~, -0.8242, ~, ~, ~, ~, -0.0392 ] "corr_MP2_ss/a5Z": - [ -2.6546, ~, ~, ~, -2.1024, ~, ~, ~, ~, -0.1621 ] - [ -2.1787, ~, ~, ~, -1.2627, ~, ~, ~, ~, 0.1456 ] - [ -2.8180, ~, ~, ~, -1.8998, ~, ~, ~, ~, 0.0131 ] - [ -3.4996, ~, ~, ~, -2.3800, ~, ~, ~, ~, -0.1296 ] - [ -2.3831, ~, ~, ~, -1.3367, ~, ~, ~, ~, 0.1498 ] - [ -5.0190, ~, ~, ~, -2.6877, ~, ~, ~, ~, -0.1309 ] - [ -3.2787, ~, ~, ~, -1.8157, ~, ~, ~, ~, 0.0584 ] - [ -3.8922, ~, ~, ~, -2.4278, ~, ~, ~, ~, -0.0570 ] - [ -5.5961, ~, ~, ~, -3.2728, ~, ~, ~, ~, -0.2464 ] - [ -3.1015, ~, ~, ~, -1.5937, ~, ~, ~, ~, 0.1077 ] - [ -3.7683, ~, ~, ~, -2.1568, ~, ~, ~, ~, 0.0498 ] - [ -3.5398, ~, ~, ~, -1.9193, ~, ~, ~, ~, 0.0270 ] - [ -3.7896, ~, ~, ~, -2.0900, ~, ~, ~, ~, -0.0686 ] - [ -3.6485, ~, ~, ~, -2.0411, ~, ~, ~, ~, 0.0700 ] - [ -3.6197, ~, ~, ~, -1.7635, ~, ~, ~, ~, 0.0261 ] - [ -4.0788, ~, ~, ~, -1.8997, ~, ~, ~, ~, 0.0948 ] - [ -4.4866, ~, ~, ~, -2.7280, ~, ~, ~, ~, -0.4924 ] - [ -3.5241, ~, ~, ~, -2.0914, ~, ~, ~, ~, -0.0596 ] - [ -3.6744, ~, ~, ~, -2.0552, ~, ~, ~, ~, -0.1093 ] - [ -4.8592, ~, ~, ~, -2.9567, ~, ~, ~, ~, -0.4061 ] - [ -3.9802, ~, ~, ~, -2.1844, ~, ~, ~, ~, -0.0927 ] - [ -7.8423, ~, ~, ~, -4.7070, ~, ~, ~, ~, -0.3743 ] - [ -4.2543, ~, ~, ~, -2.3159, ~, ~, ~, ~, -0.0852 ] - [ -4.5610, ~, ~, ~, -2.6967, ~, ~, ~, ~, -0.1440 ] - [ -6.7554, ~, ~, ~, -4.4872, ~, ~, ~, ~, -0.4567 ] - [ -6.1770, ~, ~, ~, -3.8747, ~, ~, ~, ~, -0.4724 ] - [ -5.6675, ~, ~, ~, -3.5852, ~, ~, ~, ~, -0.2978 ] - [ -4.2541, ~, ~, ~, -2.2000, ~, ~, ~, ~, 0.1067 ] - [ -7.7398, ~, ~, ~, -5.3314, ~, ~, ~, ~, -0.5976 ] - [ -4.5433, ~, ~, ~, -2.2715, ~, ~, ~, ~, -0.0602 ] - [ -6.6461, ~, ~, ~, -3.7372, ~, ~, ~, ~, -0.2756 ] - [ -5.0215, ~, ~, ~, -3.2161, ~, ~, ~, ~, -0.5492 ] - [ -5.3451, ~, ~, ~, -3.1673, ~, ~, ~, ~, -0.4632 ] - [ -5.8547, ~, ~, ~, -3.4521, ~, ~, ~, ~, -0.4958 ] - [ -5.3989, ~, ~, ~, -2.9373, ~, ~, ~, ~, -0.4007 ] - [ -4.3922, ~, ~, ~, -2.2257, ~, ~, ~, ~, -0.0800 ] - [ -2.7437, ~, ~, ~, -2.2410, ~, ~, ~, ~, -0.3094 ] - [ -1.6009, ~, ~, ~, -2.0028, ~, ~, ~, ~, -0.5367 ] - [ -3.8799, ~, ~, ~, -2.3079, ~, ~, ~, ~, -0.1646 ] - [ -3.7358, ~, ~, ~, -2.1732, ~, ~, ~, ~, -0.1367 ] - [ -3.9534, ~, ~, ~, -2.2544, ~, ~, ~, ~, -0.1623 ] - [ -3.4891, ~, ~, ~, -2.0595, ~, ~, ~, ~, -0.1833 ] - [ -4.8632, ~, ~, ~, -3.2191, ~, ~, ~, ~, -0.3916 ] - [ -4.5695, ~, ~, ~, -3.3571, ~, ~, ~, ~, -0.5923 ] - [ -5.1815, ~, ~, ~, -3.2798, ~, ~, ~, ~, -0.3844 ] - [ -3.5760, ~, ~, ~, -2.6395, ~, ~, ~, ~, -0.4482 ] - [ -1.8961, ~, ~, ~, -2.0311, ~, ~, ~, ~, -0.5479 ] - [ -2.5629, ~, ~, ~, -1.4209, ~, ~, ~, ~, -0.0707 ] - [ -2.5579, ~, ~, ~, -1.5974, ~, ~, ~, ~, -0.1232 ] - [ -3.5552, ~, ~, ~, -1.6223, ~, ~, ~, ~, 0.0310 ] - [ -3.7740, ~, ~, ~, -2.6960, ~, ~, ~, ~, -0.2918 ] - [ -4.7762, ~, ~, ~, -3.1433, ~, ~, ~, ~, -0.3622 ] - [ -2.8424, ~, ~, ~, -1.5338, ~, ~, ~, ~, -0.0452 ] - [ -4.7859, ~, ~, ~, -2.7462, ~, ~, ~, ~, -0.2039 ] - [ -3.6868, ~, ~, ~, -2.0143, ~, ~, ~, ~, -0.1147 ] - [ -4.6614, ~, ~, ~, -2.5532, ~, ~, ~, ~, -0.1790 ] - [ -4.0675, ~, ~, ~, -1.8820, ~, ~, ~, ~, -0.0717 ] - [ -4.6810, ~, ~, ~, -2.9164, ~, ~, ~, ~, -0.3382 ] - [ -4.5355, ~, ~, ~, -2.7511, ~, ~, ~, ~, -0.2950 ] - [ -3.9800, ~, ~, ~, -2.4521, ~, ~, ~, ~, -0.3393 ] - [ -2.9925, ~, ~, ~, -1.6410, ~, ~, ~, ~, -0.1193 ] - [ -2.8074, ~, ~, ~, -1.3462, ~, ~, ~, ~, -0.0352 ] - [ -4.7434, ~, ~, ~, -2.7078, ~, ~, ~, ~, -0.2677 ] - [ -3.5313, ~, ~, ~, -2.1106, ~, ~, ~, ~, -0.2820 ] - [ -4.6310, ~, ~, ~, -2.5085, ~, ~, ~, ~, -0.1733 ] - [ -4.4275, ~, ~, ~, -2.9938, ~, ~, ~, ~, -0.3837 ] - [ -3.6424, ~, ~, ~, -1.9187, ~, ~, ~, ~, -0.1271 ] - [ -3.5481, ~, ~, ~, -1.8482, ~, ~, ~, ~, -0.0964 ] - [ -3.5433, ~, ~, ~, -1.8298, ~, ~, ~, ~, -0.1066 ] - [ -3.1739, ~, ~, ~, -1.6398, ~, ~, ~, ~, -0.1075 ] - [ -4.4409, ~, ~, ~, -2.6390, ~, ~, ~, ~, -0.2542 ] - [ -2.5225, ~, ~, ~, -1.2296, ~, ~, ~, ~, -0.0442 ] - [ -4.1750, ~, ~, ~, -2.4047, ~, ~, ~, ~, -0.2324 ] - [ -3.9372, ~, ~, ~, -2.0448, ~, ~, ~, ~, -0.1243 ] - [ -3.2340, ~, ~, ~, -1.6226, ~, ~, ~, ~, -0.0774 ] - [ -4.2734, ~, ~, ~, -2.3665, ~, ~, ~, ~, -0.0288 ] - [ -2.9860, ~, ~, ~, -1.4602, ~, ~, ~, ~, -0.0701 ] - [ -4.8954, ~, ~, ~, -2.8067, ~, ~, ~, ~, -0.2846 ] - [ -4.4462, ~, ~, ~, -2.3223, ~, ~, ~, ~, -0.1566 ] - [ -3.6409, ~, ~, ~, -1.8379, ~, ~, ~, ~, -0.1048 ] - [ -5.2523, ~, ~, ~, -2.9690, ~, ~, ~, ~, -0.1446 ] - [ -2.7662, ~, ~, ~, -1.8108, ~, ~, ~, ~, -0.1713 ] - [ -4.3730, ~, ~, ~, -2.0822, ~, ~, ~, ~, -0.1613 ] - [ -3.5135, ~, ~, ~, -2.0661, ~, ~, ~, ~, -0.1991 ] - [ -3.3097, ~, ~, ~, -1.5717, ~, ~, ~, ~, -0.1020 ] - [ -2.9618, ~, ~, ~, -1.6472, ~, ~, ~, ~, -0.1298 ] - [ -2.3412, ~, ~, ~, -1.1834, ~, ~, ~, ~, -0.0807 ] - [ -2.2187, ~, ~, ~, -1.1579, ~, ~, ~, ~, -0.0360 ] - [ -2.5107, ~, ~, ~, -1.2838, ~, ~, ~, ~, -0.0636 ] - [ -1.8775, ~, ~, ~, -0.8868, ~, ~, ~, ~, -0.0565 ] - [ -2.7798, ~, ~, ~, -1.4347, ~, ~, ~, ~, -0.1153 ] - [ -1.8499, ~, ~, ~, -0.8724, ~, ~, ~, ~, -0.0509 ] - [ -1.4921, ~, ~, ~, -0.7116, ~, ~, ~, ~, -0.0524 ] - [ -4.0618, ~, ~, ~, -1.9041, ~, ~, ~, ~, -0.1003 ] - [ -3.9424, ~, ~, ~, -1.8378, ~, ~, ~, ~, -0.0980 ] - [ -3.5174, ~, ~, ~, -1.5965, ~, ~, ~, ~, -0.0830 ] - [ -4.2332, ~, ~, ~, -1.9936, ~, ~, ~, ~, -0.0905 ] - [ -2.0477, ~, ~, ~, -0.9584, ~, ~, ~, ~, -0.0469 ] - [ -2.3111, ~, ~, ~, -1.1433, ~, ~, ~, ~, -0.0262 ] - [ -1.9126, ~, ~, ~, -0.8437, ~, ~, ~, ~, -0.0397 ] "corr_MP2_os/CBS(aTQZ)": - [ -2.1346, -2.2117, -2.2320, -2.2031, -2.1347, -2.0366, -1.9181, -1.5138, -0.9186, -0.3094 ] - [ 0.5448, 0.4918, 0.4799, 0.4963, 0.5303, 0.5734, 0.6191, 0.7381, 0.8302, 0.7659 ] - [ -0.5282, -0.5692, -0.5640, -0.5231, -0.4571, -0.3756, -0.2864, -0.0233, 0.2878, 0.4946 ] - [ -1.9072, -1.8839, -1.8134, -1.7083, -1.5808, -1.4412, -1.2977, -0.8955, -0.4170, -0.0158 ] - [ -0.5818, -0.4807, -0.3613, -0.2353, -0.1106, 0.0071, 0.1150, 0.3718, 0.6157, 0.7196 ] - [ -4.3998, -3.7703, -3.2190, -2.7401, -2.3265, -1.9702, -1.6638, -0.9796, -0.3528, 0.0557 ] - [ -0.7781, -0.6234, -0.4621, -0.3031, -0.1533, -0.0170, 0.1038, 0.3739, 0.5914, 0.6277 ] - [ -1.6662, -1.5329, -1.3783, -1.2122, -1.0431, -0.8780, -0.7220, -0.3313, 0.0680, 0.3257 ] - [ -4.8590, -4.2762, -3.7436, -3.2635, -2.8358, -2.4580, -2.1264, -1.3636, -0.6258, -0.0852 ] - [ -1.0033, -0.7882, -0.5778, -0.3812, -0.2034, -0.0469, 0.0883, 0.3804, 0.6025, 0.6252 ] - [ -1.8005, -1.5820, -1.3568, -1.1350, -0.9243, -0.7295, -0.5534, -0.1391, 0.2471, 0.4494 ] - [ -1.7124, -1.4488, -1.1947, -0.9578, -0.7430, -0.5521, -0.3852, -0.0126, 0.3049, 0.4339 ] - [ -2.2336, -1.9479, -1.6692, -1.4086, -1.1718, -0.9609, -0.7757, -0.3555, 0.0234, 0.2324 ] - [ -2.0908, -1.7139, -1.3769, -1.0799, -0.8206, -0.5959, -0.4020, 0.0297, 0.4075, 0.5565 ] - [ -3.4137, -2.8528, -2.3833, -1.9904, -1.6614, -1.3856, -1.1539, -0.6567, -0.2312, 0.0190 ] - [ -2.4696, -1.9525, -1.5133, -1.1447, -0.8378, -0.5833, -0.3725, 0.0670, 0.4128, 0.5386 ] - [ -5.2557, -4.6932, -4.1893, -3.7413, -3.3455, -2.9978, -2.6932, -1.9909, -1.2910, -0.6885 ] - [ -2.1699, -1.8864, -1.6170, -1.3643, -1.1309, -0.9184, -0.7276, -0.2807, 0.1384, 0.3775 ] - [ -3.1320, -2.7200, -2.3500, -2.0220, -1.7347, -1.4851, -1.2697, -0.7885, -0.3446, -0.0350 ] - [ -4.5416, -4.0190, -3.5594, -3.1584, -2.8105, -2.5090, -2.2472, -1.6442, -1.0186, -0.4235 ] - [ -2.8444, -2.4177, -2.0347, -1.6956, -1.3991, -1.1422, -0.9213, -0.4340, -0.0086, 0.2335 ] - [ -7.3406, -6.4603, -5.6664, -4.9555, -4.3233, -3.7645, -3.2730, -2.1365, -1.0275, -0.2001 ] - [ -3.2122, -2.7391, -2.3132, -1.9352, -1.6040, -1.3165, -1.0686, -0.5205, -0.0394, 0.2382 ] - [ -3.7306, -3.3389, -2.9658, -2.6169, -2.2961, -2.0054, -1.7451, -1.1314, -0.5244, -0.0771 ] - [ -5.9730, -5.5314, -5.0915, -4.6601, -4.2443, -3.8501, -3.4814, -2.5444, -1.4900, -0.5261 ] - [ -5.8407, -5.2823, -4.7582, -4.2739, -3.8323, -3.4336, -3.0761, -2.2208, -1.3190, -0.5125 ] - [ -4.8310, -4.4147, -4.0075, -3.6163, -3.2470, -2.9039, -2.5893, -1.8162, -0.9924, -0.2978 ] - [ -3.2738, -2.7867, -2.3467, -1.9542, -1.6082, -1.3065, -1.0456, -0.4683, 0.0299, 0.2837 ] - [ -7.0365, -6.5734, -6.1066, -5.6418, -5.1863, -4.7471, -4.3298, -3.2390, -1.9574, -0.7235 ] - [ -3.4956, -2.8147, -2.2538, -1.7924, -1.4130, -1.1011, -0.8445, -0.3151, 0.1028, 0.2917 ] - [ -5.1581, -4.3767, -3.7225, -3.1739, -2.7129, -2.3244, -1.9959, -1.2744, -0.5966, -0.0732 ] - [ -6.1976, -5.6085, -5.0710, -4.5833, -4.1434, -3.7486, -3.3960, -2.5564, -1.6824, -0.9002 ] - [ -6.1188, -5.4108, -4.7852, -4.2358, -3.7556, -3.3375, -2.9743, -2.1492, -1.3524, -0.7011 ] - [ -6.7887, -6.0143, -5.3289, -4.7254, -4.1962, -3.7338, -3.3308, -2.4112, -1.5180, -0.7834 ] - [ -6.6658, -5.7283, -4.9428, -4.2845, -3.7321, -3.2678, -2.8764, -2.0249, -1.2481, -0.6382 ] - [ -2.7593, -2.2700, -1.8503, -1.4954, -1.1987, -0.9525, -0.7488, -0.3249, 0.0261, 0.2358 ] - [ -0.1372, -0.3587, -0.5229, -0.6337, -0.6983, -0.7250, -0.7224, -0.6116, -0.3461, -0.0310 ] - [ 1.9908, 1.4113, 0.8987, 0.4612, 0.1008, -0.1852, -0.4027, -0.7284, -0.6794, -0.2517 ] - [ -2.3072, -2.0513, -1.8080, -1.5810, -1.3727, -1.1844, -1.0162, -0.6206, -0.2292, 0.0572 ] - [ -2.2735, -2.0039, -1.7511, -1.5184, -1.3076, -1.1191, -0.9522, -0.5657, -0.1917, 0.0705 ] - [ -3.2210, -2.8251, -2.4657, -2.1436, -1.8579, -1.6066, -1.3869, -0.8846, -0.4019, -0.0490 ] - [ -2.1148, -1.8697, -1.6419, -1.4336, -1.2458, -1.0785, -0.9308, -0.5884, -0.2494, 0.0156 ] - [ -2.6140, -2.4275, -2.2324, -2.0338, -1.8370, -1.6469, -1.4667, -1.0044, -0.4896, -0.0467 ] - [ -2.3726, -2.3200, -2.2369, -2.1305, -2.0086, -1.8780, -1.7444, -1.3614, -0.8596, -0.3157 ] - [ -4.2584, -3.8461, -3.4541, -3.0873, -2.7490, -2.4407, -2.1624, -1.4940, -0.7999, -0.2211 ] - [ -1.8375, -1.8164, -1.7582, -1.6725, -1.5686, -1.4543, -1.3361, -0.9971, -0.5619, -0.1194 ] - [ 2.9255, 2.4631, 2.0346, 1.6513, 1.3188, 1.0382, 0.8073, 0.3629, 0.1160, 0.1172 ] - [ -2.0236, -1.7599, -1.5179, -1.3004, -1.1081, -0.9401, -0.7944, -0.4674, -0.1637, 0.0424 ] - [ -1.4261, -1.3403, -1.2365, -1.1239, -1.0098, -0.8990, -0.7950, -0.5341, -0.2522, -0.0192 ] - [ -2.2065, -1.7483, -1.3675, -1.0548, -0.8000, -0.5929, -0.4247, -0.0855, 0.1699, 0.2640 ] - [ -2.3302, -2.2050, -2.0774, -1.9440, -1.8049, -1.6622, -1.5184, -1.1088, -0.5904, -0.1130 ] - [ -3.6812, -3.3210, -2.9833, -2.6673, -2.3736, -2.1028, -1.8554, -1.2503, -0.6146, -0.0958 ] - [ -2.2333, -1.8851, -1.5816, -1.3185, -1.0917, -0.8977, -0.7327, -0.3756, -0.0688, 0.1107 ] - [ -4.6489, -4.0238, -3.4803, -3.0085, -2.5998, -2.2464, -1.9415, -1.2581, -0.6214, -0.1521 ] - [ -3.7262, -3.1779, -2.7073, -2.3042, -1.9598, -1.6662, -1.4164, -0.8723, -0.3913, -0.0625 ] - [ -3.3264, -2.8202, -2.3844, -2.0110, -1.6930, -1.4236, -1.1962, -0.7061, -0.2749, 0.0281 ] - [ -3.3129, -2.6797, -2.1688, -1.7585, -1.4293, -1.1645, -0.9505, -0.5170, -0.1664, 0.0548 ] - [ -2.7691, -2.5016, -2.2385, -1.9873, -1.7532, -1.5391, -1.3461, -0.8864, -0.4175, -0.0401 ] - [ -2.7720, -2.4735, -2.1882, -1.9225, -1.6798, -1.4616, -1.2678, -0.8147, -0.3648, -0.0163 ] - [ -2.3510, -2.1028, -1.8667, -1.6482, -1.4505, -1.2742, -1.1188, -0.7579, -0.3919, -0.0727 ] - [ -2.3965, -2.0779, -1.7954, -1.5484, -1.3346, -1.1506, -0.9928, -0.6417, -0.3151, -0.0762 ] - [ -2.2262, -1.8314, -1.5048, -1.2359, -1.0147, -0.8325, -0.6819, -0.3665, -0.1035, 0.0520 ] - [ -3.6736, -3.1994, -2.7778, -2.4075, -2.0855, -1.8072, -1.5675, -1.0313, -0.5258, -0.1395 ] - [ -2.8367, -2.5076, -2.2097, -1.9447, -1.7121, -1.5097, -1.3344, -0.9357, -0.5379, -0.1842 ] - [ -3.8296, -3.2855, -2.8142, -2.4091, -2.0628, -1.7675, -1.5158, -0.9601, -0.4498, -0.0842 ] - [ -1.5147, -1.4829, -1.4251, -1.3468, -1.2547, -1.1555, -1.0544, -0.7751, -0.4472, -0.1483 ] - [ -2.9475, -2.5080, -2.1311, -1.8105, -1.5390, -1.3098, -1.1161, -0.6947, -0.3165, -0.0524 ] - [ -2.9011, -2.4533, -2.0713, -1.7477, -1.4748, -1.2448, -1.0509, -0.6305, -0.2579, -0.0100 ] - [ -3.2431, -2.7458, -2.3253, -1.9714, -1.6738, -1.4233, -1.2120, -0.7530, -0.3429, -0.0631 ] - [ -2.5399, -2.1292, -1.7854, -1.4992, -1.2616, -1.0642, -0.8997, -0.5485, -0.2386, -0.0204 ] - [ -3.2731, -2.8697, -2.5028, -2.1728, -1.8794, -1.6211, -1.3955, -0.8831, -0.3992, -0.0455 ] - [ -2.2672, -1.8666, -1.5342, -1.2603, -1.0354, -0.8510, -0.6999, -0.3892, -0.1371, 0.0119 ] - [ -3.8328, -3.3210, -2.8713, -2.4795, -2.1409, -1.8497, -1.6003, -1.0479, -0.5370, -0.1516 ] - [ -3.4819, -2.9297, -2.4631, -2.0704, -1.7412, -1.4658, -1.2355, -0.7453, -0.3237, -0.0490 ] - [ -2.9202, -2.4287, -2.0183, -1.6772, -1.3947, -1.1608, -0.9673, -0.5624, -0.2247, -0.0163 ] - [ -3.4157, -2.8981, -2.4398, -2.0379, -1.6884, -1.3869, -1.1281, -0.5564, -0.0441, 0.2830 ] - [ -3.1921, -2.6462, -2.1951, -1.8234, -1.5177, -1.2667, -1.0606, -0.6351, -0.2868, -0.0636 ] - [ -5.4089, -4.6896, -4.0669, -3.5298, -3.0681, -2.6722, -2.3332, -1.5810, -0.8792, -0.3276 ] - [ -4.5583, -3.8538, -3.2605, -2.7619, -2.3436, -1.9931, -1.6995, -1.0725, -0.5276, -0.1498 ] - [ -3.8106, -3.1896, -2.6723, -2.2424, -1.8858, -1.5902, -1.3450, -0.8303, -0.3954, -0.1039 ] - [ -5.3595, -4.6198, -3.9733, -3.4105, -2.9226, -2.5013, -2.1383, -1.3278, -0.5753, -0.0231 ] - [ 0.0287, -0.0037, -0.0020, 0.0237, 0.0637, 0.1102, 0.1575, 0.2746, 0.3608, 0.3415 ] - [ -3.2063, -2.5966, -2.1109, -1.7252, -1.4189, -1.1748, -0.9789, -0.5862, -0.2708, -0.0625 ] - [ -1.2242, -1.0830, -0.9426, -0.8083, -0.6848, -0.5744, -0.4782, -0.2684, -0.0960, 0.0029 ] - [ -2.3360, -1.8709, -1.5068, -1.2210, -0.9955, -0.8161, -0.6720, -0.3815, -0.1453, 0.0059 ] - [ -0.5788, -0.4842, -0.3895, -0.3000, -0.2195, -0.1501, -0.0923, 0.0199, 0.0814, 0.0724 ] - [ -1.6572, -1.3907, -1.1665, -0.9796, -0.8243, -0.6950, -0.5872, -0.3570, -0.1568, -0.0239 ] - [ -0.3217, -0.2128, -0.1106, -0.0199, 0.0569, 0.1199, 0.1700, 0.2602, 0.2971, 0.2475 ] - [ -1.4684, -1.1933, -0.9597, -0.7644, -0.6027, -0.4695, -0.3602, -0.1359, 0.0404, 0.1205 ] - [ -1.5949, -1.3100, -1.0800, -0.8945, -0.7446, -0.6229, -0.5236, -0.3195, -0.1508, -0.0399 ] - [ -1.5301, -1.2871, -1.0783, -0.9016, -0.7543, -0.6328, -0.5332, -0.3315, -0.1740, -0.0688 ] - [ -1.7843, -1.4656, -1.2101, -1.0042, -0.8373, -0.7012, -0.5896, -0.3582, -0.1660, -0.0430 ] - [ -1.2387, -1.0090, -0.8289, -0.6871, -0.5744, -0.4842, -0.4111, -0.2608, -0.1314, -0.0365 ] - [ -2.9942, -2.4087, -1.9430, -1.5730, -1.2780, -1.0417, -0.8510, -0.4660, -0.1607, 0.0143 ] - [ -2.9478, -2.3713, -1.9138, -1.5507, -1.2614, -1.0294, -0.8422, -0.4638, -0.1636, 0.0077 ] - [ -2.6191, -2.0975, -1.6870, -1.3635, -1.1073, -0.9031, -0.7393, -0.4117, -0.1567, -0.0129 ] - [ -4.2805, -3.4687, -2.8123, -2.2812, -1.8510, -1.5023, -1.2193, -0.6507, -0.2202, -0.0016 ] - [ -1.4412, -1.1422, -0.9046, -0.7167, -0.5684, -0.4511, -0.3581, -0.1770, -0.0435, 0.0218 ] - [ -0.8879, -0.6508, -0.4556, -0.2974, -0.1713, -0.0722, 0.0046, 0.1422, 0.2137, 0.1953 ] - [ -2.0140, -1.6075, -1.2887, -1.0388, -0.8427, -0.6883, -0.5660, -0.3278, -0.1476, -0.0393 ] "corr_MP2_ss/CBS(aTQZ)": - [ -2.7058, -2.5941, -2.4562, -2.2987, -2.1290, -1.9535, -1.7778, -1.2887, -0.6909, -0.1656 ] - [ -2.2222, -1.9761, -1.7334, -1.5013, -1.2847, -1.0868, -0.9087, -0.4909, -0.0967, 0.1437 ] - [ -2.8659, -2.6358, -2.3972, -2.1581, -1.9252, -1.7035, -1.4964, -0.9764, -0.4211, 0.0116 ] - [ -3.5510, -3.2657, -2.9742, -2.6854, -2.4068, -2.1435, -1.8990, -1.2895, -0.6428, -0.1322 ] - [ -2.4243, -2.1277, -1.8477, -1.5897, -1.3562, -1.1480, -0.9641, -0.5403, -0.1348, 0.1489 ] - [ -5.0693, -4.3426, -3.7141, -3.1734, -2.7101, -2.3144, -1.9771, -1.2371, -0.5772, -0.1326 ] - [ -3.3205, -2.8938, -2.5029, -2.1502, -1.8364, -1.5601, -1.3189, -0.7736, -0.2728, 0.0569 ] - [ -3.9405, -3.5370, -3.1510, -2.7882, -2.4529, -2.1471, -1.8713, -1.2135, -0.5540, -0.0585 ] - [ -5.6455, -4.9521, -4.3313, -3.7807, -3.2963, -2.8725, -2.5032, -1.6620, -0.8574, -0.2478 ] - [ -3.1412, -2.6886, -2.2829, -1.9245, -1.6117, -1.3412, -1.1089, -0.5984, -0.1543, 0.1062 ] - [ -3.8148, -3.3513, -2.9222, -2.5310, -2.1794, -1.8667, -1.5911, -0.9572, -0.3588, 0.0485 ] - [ -3.5794, -3.0968, -2.6622, -2.2762, -1.9371, -1.6419, -1.3865, -0.8170, -0.3040, 0.0262 ] - [ -3.8294, -3.3218, -2.8654, -2.4614, -2.1078, -1.8012, -1.5369, -0.9498, -0.4218, -0.0701 ] - [ -3.6964, -3.2108, -2.7801, -2.4004, -2.0669, -1.7746, -1.5185, -0.9267, -0.3460, 0.0680 ] - [ -3.6599, -3.0671, -2.5647, -2.1403, -1.7825, -1.4816, -1.2289, -0.6898, -0.2379, 0.0239 ] - [ -4.1247, -3.4181, -2.8245, -2.3293, -1.9176, -1.5760, -1.2925, -0.6977, -0.2026, 0.0941 ] - [ -4.5227, -3.9933, -3.5226, -3.1078, -2.7449, -2.4291, -2.1554, -1.5384, -0.9552, -0.4935 ] - [ -3.5602, -3.1514, -2.7719, -2.4242, -2.1093, -1.8273, -1.5768, -0.9949, -0.4400, -0.0586 ] - [ -3.7126, -3.2231, -2.7885, -2.4064, -2.0732, -1.7841, -1.5346, -0.9767, -0.4653, -0.1102 ] - [ -4.9010, -4.3186, -3.8080, -3.3631, -2.9768, -2.6418, -2.3512, -1.6856, -1.0139, -0.4070 ] - [ -4.0147, -3.4725, -2.9913, -2.5685, -2.2002, -1.8816, -1.6074, -1.0001, -0.4563, -0.0931 ] - [ -7.9033, -6.9792, -6.1458, -5.3999, -4.7365, -4.1498, -3.6333, -2.4365, -1.2666, -0.3753 ] - [ -4.2907, -3.7032, -3.1835, -2.7280, -2.3322, -1.9903, -1.6964, -1.0468, -0.4672, -0.0855 ] - [ -4.6057, -4.0642, -3.5685, -3.1203, -2.7191, -2.3630, -2.0492, -1.3255, -0.6343, -0.1450 ] - [ -6.8124, -6.1865, -5.5923, -5.0347, -4.5170, -4.0410, -3.6071, -2.5440, -1.4117, -0.4577 ] - [ -6.2275, -5.5544, -4.9424, -4.3913, -3.8991, -3.4619, -3.0755, -2.1708, -1.2536, -0.4732 ] - [ -5.7183, -5.1303, -4.5810, -4.0741, -3.6113, -3.1926, -2.8168, -1.9210, -1.0119, -0.2986 ] - [ -4.2938, -3.6733, -3.1226, -2.6388, -2.2172, -1.8526, -1.5392, -0.8484, -0.2459, 0.1064 ] - [ -7.8026, -7.1505, -6.5235, -5.9268, -5.3650, -4.8411, -4.3570, -3.1422, -1.7954, -0.5994 ] - [ -4.5823, -3.8542, -3.2395, -2.7217, -2.2864, -1.9207, -1.6138, -0.9584, -0.4018, -0.0594 ] - [ -6.7010, -5.7939, -5.0126, -4.3406, -3.7631, -3.2668, -2.8402, -1.8837, -0.9760, -0.2764 ] - [ -5.0584, -4.5353, -4.0575, -3.6248, -3.2361, -2.8890, -2.5807, -1.8568, -1.1338, -0.5496 ] - [ -5.3770, -4.7196, -4.1387, -3.6288, -3.1837, -2.7967, -2.4614, -1.7058, -0.9979, -0.4635 ] - [ -5.8893, -5.1610, -4.5199, -3.9587, -3.4697, -3.0451, -2.6776, -1.8505, -1.0769, -0.4960 ] - [ -5.4375, -4.6467, -3.9820, -3.4233, -2.9535, -2.5581, -2.2247, -1.5035, -0.8636, -0.4010 ] - [ -4.4678, -3.7787, -3.1876, -2.6857, -2.2626, -1.9078, -1.6110, -0.9815, -0.4457, -0.0833 ] - [ -2.8020, -2.6989, -2.5731, -2.4294, -2.2734, -2.1108, -1.9466, -1.4815, -0.8900, -0.3122 ] - [ -1.6670, -1.8168, -1.9303, -2.0048, -2.0410, -2.0422, -2.0129, -1.7968, -1.2837, -0.5417 ] - [ -3.9339, -3.4693, -3.0481, -2.6704, -2.3346, -2.0383, -1.7783, -1.1809, -0.6045, -0.1663 ] - [ -3.7858, -3.3194, -2.9000, -2.5266, -2.1970, -1.9081, -1.6562, -1.0832, -0.5399, -0.1379 ] - [ -4.0002, -3.4855, -3.0288, -2.6275, -2.2772, -1.9732, -1.7103, -1.1198, -0.5686, -0.1642 ] - [ -3.5390, -3.1079, -2.7232, -2.3829, -2.0841, -1.8231, -1.5960, -1.0798, -0.5824, -0.1855 ] - [ -4.9290, -4.4651, -4.0300, -3.6257, -3.2534, -2.9138, -2.6062, -1.8605, -1.0738, -0.3937 ] - [ -4.6298, -4.3126, -3.9967, -3.6879, -3.3909, -3.1095, -2.8459, -2.1688, -1.3806, -0.5950 ] - [ -5.2366, -4.6875, -4.1822, -3.7222, -3.3074, -2.9362, -2.6061, -1.8286, -1.0412, -0.3863 ] - [ -3.6284, -3.3890, -3.1450, -2.9029, -2.6680, -2.4442, -2.2341, -1.6946, -1.0699, -0.4507 ] - [ -1.9701, -2.0375, -2.0790, -2.0920, -2.0775, -2.0382, -1.9782, -1.7183, -1.2252, -0.5564 ] - [ -2.5984, -2.2526, -1.9446, -1.6738, -1.4382, -1.2346, -1.0596, -0.6716, -0.3191, -0.0725 ] - [ -2.6033, -2.3350, -2.0787, -1.8396, -1.6207, -1.4233, -1.2473, -0.8354, -0.4318, -0.1255 ] - [ -3.6181, -2.9845, -2.4543, -2.0143, -1.6512, -1.3523, -1.1066, -0.6012, -0.1979, 0.0294 ] - [ -3.8342, -3.5487, -3.2691, -2.9964, -2.7330, -2.4812, -2.2432, -1.6252, -0.9173, -0.2953 ] - [ -4.8325, -4.3727, -3.9425, -3.5435, -3.1763, -2.8411, -2.5374, -1.8003, -1.0245, -0.3646 ] - [ -2.8835, -2.4835, -2.1311, -1.8231, -1.5557, -1.3250, -1.1269, -0.6899, -0.3014, -0.0471 ] - [ -4.8302, -4.2125, -3.6677, -3.1894, -2.7710, -2.4063, -2.0894, -1.3714, -0.6957, -0.2051 ] - [ -3.7257, -3.2104, -2.7616, -2.3722, -2.0359, -1.7463, -1.4977, -0.9476, -0.4523, -0.1161 ] - [ -4.7263, -4.0714, -3.5024, -3.0111, -2.5892, -2.2283, -1.9203, -1.2431, -0.6301, -0.1832 ] - [ -4.1235, -3.3897, -2.7908, -2.3037, -1.9080, -1.5862, -1.3239, -0.7885, -0.3545, -0.0733 ] - [ -4.7299, -4.2172, -3.7471, -3.3216, -2.9403, -2.6016, -2.3025, -1.6061, -0.9121, -0.3385 ] - [ -4.5812, -4.0544, -3.5775, -3.1508, -2.7725, -2.4396, -2.1480, -1.4780, -0.8233, -0.2949 ] - [ -4.0235, -3.5674, -3.1575, -2.7934, -2.4728, -2.1923, -1.9478, -1.3876, -0.8306, -0.3397 ] - [ -3.0283, -2.6082, -2.2432, -1.9284, -1.6585, -1.4278, -1.2311, -0.7980, -0.4042, -0.1202 ] - [ -2.8453, -2.3637, -1.9648, -1.6353, -1.3635, -1.1392, -0.9537, -0.5660, -0.2423, -0.0360 ] - [ -4.7919, -4.1653, -3.6171, -3.1411, -2.7300, -2.3764, -2.0726, -1.3954, -0.7609, -0.2685 ] - [ -3.5741, -3.1399, -2.7566, -2.4219, -2.1316, -1.8810, -1.6649, -1.1776, -0.7013, -0.2836 ] - [ -4.6797, -4.0120, -3.4384, -2.9481, -2.5305, -2.1753, -1.8732, -1.2107, -0.6093, -0.1743 ] - [ -4.4881, -4.0956, -3.7187, -3.3618, -3.0285, -2.7209, -2.4400, -1.7518, -1.0192, -0.3870 ] - [ -3.6844, -3.1353, -2.6679, -2.2721, -1.9378, -1.6560, -1.4183, -0.9045, -0.4492, -0.1279 ] - [ -3.5887, -3.0463, -2.5853, -2.1953, -1.8664, -1.5892, -1.3556, -0.8510, -0.4055, -0.0972 ] - [ -3.5824, -3.0311, -2.5661, -2.1755, -1.8477, -1.5726, -1.3415, -0.8443, -0.4076, -0.1077 ] - [ -3.2151, -2.7160, -2.2983, -1.9498, -1.6592, -1.4167, -1.2139, -0.7792, -0.3927, -0.1089 ] - [ -4.4805, -3.9472, -3.4667, -3.0381, -2.6590, -2.3259, -2.0348, -1.3707, -0.7370, -0.2546 ] - [ -2.5533, -2.1336, -1.7816, -1.4878, -1.2433, -1.0402, -0.8717, -0.5187, -0.2264, -0.0450 ] - [ -4.2161, -3.6770, -3.2019, -2.7863, -2.4251, -2.1125, -1.8427, -1.2376, -0.6692, -0.2336 ] - [ -3.9739, -3.3701, -2.8584, -2.4260, -2.0614, -1.7544, -1.4959, -0.9395, -0.4538, -0.1250 ] - [ -3.2690, -2.7486, -2.3112, -1.9447, -1.6382, -1.3822, -1.1684, -0.7144, -0.3282, -0.0782 ] - [ -4.3190, -3.7427, -3.2317, -2.7824, -2.3899, -2.0488, -1.7535, -1.0898, -0.4721, -0.0304 ] - [ -3.0138, -2.5171, -2.1033, -1.7591, -1.4732, -1.2360, -1.0391, -0.6263, -0.2844, -0.0706 ] - [ -4.9321, -4.2905, -3.7312, -3.2458, -2.8259, -2.4634, -2.1508, -1.4498, -0.7903, -0.2853 ] - [ -4.4791, -3.8025, -3.2300, -2.7462, -2.3381, -1.9938, -1.7036, -1.0773, -0.5292, -0.1571 ] - [ -3.6721, -3.0906, -2.6029, -2.1944, -1.8527, -1.5670, -1.3280, -0.8200, -0.3873, -0.1054 ] - [ -5.2938, -4.6001, -3.9902, -3.4565, -2.9913, -2.5871, -2.2367, -1.4446, -0.6969, -0.1455 ] - [ -2.8068, -2.5572, -2.3063, -2.0628, -1.8330, -1.6209, -1.4287, -0.9706, -0.5183, -0.1729 ] - [ -4.4221, -3.6484, -3.0217, -2.5144, -2.1033, -1.7694, -1.4970, -0.9383, -0.4776, -0.1615 ] - [ -3.5635, -3.1325, -2.7440, -2.3980, -2.0929, -1.8260, -1.5939, -1.0692, -0.5755, -0.2011 ] - [ -3.3497, -2.7550, -2.2788, -1.8965, -1.5882, -1.3382, -1.1341, -0.7127, -0.3554, -0.1026 ] - [ -3.0059, -2.6062, -2.2515, -1.9404, -1.6702, -1.4374, -1.2378, -0.7987, -0.4059, -0.1313 ] - [ -2.3694, -1.9922, -1.6766, -1.4139, -1.1956, -1.0141, -0.8631, -0.5435, -0.2690, -0.0810 ] - [ -2.2496, -1.9242, -1.6367, -1.3868, -1.1723, -0.9898, -0.8354, -0.5036, -0.2198, -0.0366 ] - [ -2.5393, -2.1484, -1.8151, -1.5336, -1.2970, -1.0989, -0.9330, -0.5791, -0.2728, -0.0644 ] - [ -1.8984, -1.5632, -1.2923, -1.0733, -0.8957, -0.7514, -0.6335, -0.3911, -0.1908, -0.0568 ] - [ -2.8178, -2.3854, -2.0197, -1.7119, -1.4540, -1.2382, -1.0579, -0.6744, -0.3450, -0.1169 ] - [ -1.8701, -1.5376, -1.2705, -1.0551, -0.8807, -0.7386, -0.6223, -0.3818, -0.1820, -0.0513 ] - [ -1.5133, -1.2425, -1.0279, -0.8572, -0.7203, -0.6098, -0.5198, -0.3333, -0.1718, -0.0527 ] - [ -4.1072, -3.3772, -2.7871, -2.3096, -1.9224, -1.6074, -1.3500, -0.8205, -0.3845, -0.1006 ] - [ -3.9843, -3.2702, -2.6946, -2.2301, -1.8543, -1.5491, -1.3001, -0.7891, -0.3697, -0.0982 ] - [ -3.5568, -2.8996, -2.3734, -1.9516, -1.6124, -1.3387, -1.1169, -0.6672, -0.3074, -0.0830 ] - [ -4.2724, -3.5217, -2.9120, -2.4153, -2.0094, -1.6767, -1.4033, -0.8374, -0.3746, -0.0908 ] - [ -2.0700, -1.7054, -1.4075, -1.1647, -0.9667, -0.8052, -0.6732, -0.4023, -0.1832, -0.0470 ] - [ -2.3415, -1.9712, -1.6537, -1.3841, -1.1570, -0.9667, -0.8077, -0.4728, -0.1955, -0.0268 ] - [ -1.9295, -1.5629, -1.2706, -1.0370, -0.8500, -0.6999, -0.5790, -0.3372, -0.1502, -0.0398 ] "corr_MP2_os/CBS(aQ5Z)": - [ -2.1676, ~, ~, ~, -2.1389, ~, ~, ~, ~, -0.3046 ] - [ 0.5124, ~, ~, ~, 0.5190, ~, ~, ~, ~, 0.7648 ] - [ -0.5684, ~, ~, ~, -0.4688, ~, ~, ~, ~, 0.4953 ] - [ -1.9453, ~, ~, ~, -1.5970, ~, ~, ~, ~, -0.0159 ] - [ -0.6142, ~, ~, ~, -0.1256, ~, ~, ~, ~, 0.7182 ] - [ -4.4206, ~, ~, ~, -2.3369, ~, ~, ~, ~, 0.0548 ] - [ -0.8114, ~, ~, ~, -0.1663, ~, ~, ~, ~, 0.6265 ] - [ -1.7107, ~, ~, ~, -1.0587, ~, ~, ~, ~, 0.3254 ] - [ -4.8959, ~, ~, ~, -2.8532, ~, ~, ~, ~, -0.0867 ] - [ -1.0255, ~, ~, ~, -0.2128, ~, ~, ~, ~, 0.6251 ] - [ -1.8294, ~, ~, ~, -0.9342, ~, ~, ~, ~, 0.4497 ] - [ -1.7337, ~, ~, ~, -0.7507, ~, ~, ~, ~, 0.4344 ] - [ -2.2624, ~, ~, ~, -1.1848, ~, ~, ~, ~, 0.2313 ] - [ -2.1134, ~, ~, ~, -0.8299, ~, ~, ~, ~, 0.5566 ] - [ -3.4461, ~, ~, ~, -1.6724, ~, ~, ~, ~, 0.0206 ] - [ -2.5028, ~, ~, ~, -0.8547, ~, ~, ~, ~, 0.5377 ] - [ -5.2488, ~, ~, ~, -3.3398, ~, ~, ~, ~, -0.6873 ] - [ -2.1857, ~, ~, ~, -1.1327, ~, ~, ~, ~, 0.3770 ] - [ -3.1449, ~, ~, ~, -1.7375, ~, ~, ~, ~, -0.0320 ] - [ -4.5644, ~, ~, ~, -2.8213, ~, ~, ~, ~, -0.4226 ] - [ -2.8657, ~, ~, ~, -1.4090, ~, ~, ~, ~, 0.2315 ] - [ -7.3786, ~, ~, ~, -4.3406, ~, ~, ~, ~, -0.2012 ] - [ -3.2288, ~, ~, ~, -1.6110, ~, ~, ~, ~, 0.2367 ] - [ -3.7515, ~, ~, ~, -2.2991, ~, ~, ~, ~, -0.0734 ] - [ -6.0145, ~, ~, ~, -4.2617, ~, ~, ~, ~, -0.5256 ] - [ -5.8632, ~, ~, ~, -3.8406, ~, ~, ~, ~, -0.5109 ] - [ -4.8610, ~, ~, ~, -3.2554, ~, ~, ~, ~, -0.2957 ] - [ -3.2834, ~, ~, ~, -1.6114, ~, ~, ~, ~, 0.2852 ] - [ -7.0906, ~, ~, ~, -5.2139, ~, ~, ~, ~, -0.7244 ] - [ -3.5089, ~, ~, ~, -1.4187, ~, ~, ~, ~, 0.2911 ] - [ -5.1939, ~, ~, ~, -2.7312, ~, ~, ~, ~, -0.0732 ] - [ -6.2014, ~, ~, ~, -4.1473, ~, ~, ~, ~, -0.9041 ] - [ -6.1346, ~, ~, ~, -3.7633, ~, ~, ~, ~, -0.7041 ] - [ -6.8006, ~, ~, ~, -4.1993, ~, ~, ~, ~, -0.7860 ] - [ -6.6681, ~, ~, ~, -3.7330, ~, ~, ~, ~, -0.6405 ] - [ -2.8160, ~, ~, ~, -1.2268, ~, ~, ~, ~, 0.2359 ] - [ -0.2116, ~, ~, ~, -0.7328, ~, ~, ~, ~, -0.0330 ] - [ 1.8963, ~, ~, ~, 0.0441, ~, ~, ~, ~, -0.2541 ] - [ -2.3540, ~, ~, ~, -1.3921, ~, ~, ~, ~, 0.0569 ] - [ -2.3145, ~, ~, ~, -1.3250, ~, ~, ~, ~, 0.0704 ] - [ -3.2550, ~, ~, ~, -1.8701, ~, ~, ~, ~, -0.0480 ] - [ -2.1613, ~, ~, ~, -1.2648, ~, ~, ~, ~, 0.0166 ] - [ -2.6843, ~, ~, ~, -1.8678, ~, ~, ~, ~, -0.0487 ] - [ -2.4254, ~, ~, ~, -2.0299, ~, ~, ~, ~, -0.3154 ] - [ -4.3052, ~, ~, ~, -2.7674, ~, ~, ~, ~, -0.2211 ] - [ -1.8973, ~, ~, ~, -1.5930, ~, ~, ~, ~, -0.1198 ] - [ 2.8358, ~, ~, ~, 1.2715, ~, ~, ~, ~, 0.1262 ] - [ -2.0489, ~, ~, ~, -1.1192, ~, ~, ~, ~, 0.0426 ] - [ -1.4694, ~, ~, ~, -1.0270, ~, ~, ~, ~, -0.0188 ] - [ -2.2489, ~, ~, ~, -0.8189, ~, ~, ~, ~, 0.2634 ] - [ -2.3722, ~, ~, ~, -1.8202, ~, ~, ~, ~, -0.1125 ] - [ -3.7161, ~, ~, ~, -2.3830, ~, ~, ~, ~, -0.0952 ] - [ -2.2514, ~, ~, ~, -1.0961, ~, ~, ~, ~, 0.1113 ] - [ -4.6644, ~, ~, ~, -2.6087, ~, ~, ~, ~, -0.1528 ] - [ -3.7414, ~, ~, ~, -1.9695, ~, ~, ~, ~, -0.0639 ] - [ -3.3596, ~, ~, ~, -1.6997, ~, ~, ~, ~, 0.0354 ] - [ -3.3501, ~, ~, ~, -1.4433, ~, ~, ~, ~, 0.0562 ] - [ -2.8170, ~, ~, ~, -1.7746, ~, ~, ~, ~, -0.0408 ] - [ -2.8124, ~, ~, ~, -1.6981, ~, ~, ~, ~, -0.0169 ] - [ -2.3969, ~, ~, ~, -1.4726, ~, ~, ~, ~, -0.0721 ] - [ -2.4145, ~, ~, ~, -1.3438, ~, ~, ~, ~, -0.0757 ] - [ -2.2484, ~, ~, ~, -1.0225, ~, ~, ~, ~, 0.0523 ] - [ -3.7095, ~, ~, ~, -2.1038, ~, ~, ~, ~, -0.1402 ] - [ -2.8735, ~, ~, ~, -1.7320, ~, ~, ~, ~, -0.1838 ] - [ -3.8526, ~, ~, ~, -2.0719, ~, ~, ~, ~, -0.0824 ] - [ -1.5639, ~, ~, ~, -1.2692, ~, ~, ~, ~, -0.1410 ] - [ -2.9711, ~, ~, ~, -1.5489, ~, ~, ~, ~, -0.0517 ] - [ -2.9212, ~, ~, ~, -1.4836, ~, ~, ~, ~, -0.0090 ] - [ -3.2604, ~, ~, ~, -1.6800, ~, ~, ~, ~, -0.0617 ] - [ -2.5636, ~, ~, ~, -1.2722, ~, ~, ~, ~, -0.0189 ] - [ -3.2892, ~, ~, ~, -1.8835, ~, ~, ~, ~, -0.0440 ] - [ -2.2697, ~, ~, ~, -1.0367, ~, ~, ~, ~, 0.0127 ] - [ -3.8426, ~, ~, ~, -2.1446, ~, ~, ~, ~, -0.1507 ] - [ -3.4838, ~, ~, ~, -1.7408, ~, ~, ~, ~, -0.0466 ] - [ -2.9235, ~, ~, ~, -1.3960, ~, ~, ~, ~, -0.0148 ] - [ -3.4316, ~, ~, ~, -1.6944, ~, ~, ~, ~, 0.2831 ] - [ -3.2006, ~, ~, ~, -1.5221, ~, ~, ~, ~, -0.0636 ] - [ -5.4225, ~, ~, ~, -3.0769, ~, ~, ~, ~, -0.3286 ] - [ -4.5646, ~, ~, ~, -2.3452, ~, ~, ~, ~, -0.1487 ] - [ -3.8184, ~, ~, ~, -1.8889, ~, ~, ~, ~, -0.1034 ] - [ -5.3778, ~, ~, ~, -2.9325, ~, ~, ~, ~, -0.0254 ] - [ -0.0158, ~, ~, ~, 0.0447, ~, ~, ~, ~, 0.3411 ] - [ -3.2341, ~, ~, ~, -1.4290, ~, ~, ~, ~, -0.0621 ] - [ -1.2607, ~, ~, ~, -0.6980, ~, ~, ~, ~, 0.0054 ] - [ -2.3693, ~, ~, ~, -1.0078, ~, ~, ~, ~, 0.0054 ] - [ -0.5983, ~, ~, ~, -0.2240, ~, ~, ~, ~, 0.0756 ] - [ -1.6742, ~, ~, ~, -0.8315, ~, ~, ~, ~, -0.0240 ] - [ -0.3460, ~, ~, ~, 0.0428, ~, ~, ~, ~, 0.2465 ] - [ -1.4873, ~, ~, ~, -0.6131, ~, ~, ~, ~, 0.1199 ] - [ -1.6102, ~, ~, ~, -0.7501, ~, ~, ~, ~, -0.0401 ] - [ -1.5440, ~, ~, ~, -0.7606, ~, ~, ~, ~, -0.0674 ] - [ -1.7965, ~, ~, ~, -0.8405, ~, ~, ~, ~, -0.0432 ] - [ -1.2561, ~, ~, ~, -0.5806, ~, ~, ~, ~, -0.0367 ] - [ -3.0285, ~, ~, ~, -1.2917, ~, ~, ~, ~, 0.0132 ] - [ -2.9792, ~, ~, ~, -1.2727, ~, ~, ~, ~, 0.0069 ] - [ -2.6439, ~, ~, ~, -1.1129, ~, ~, ~, ~, -0.0129 ] - [ -4.3075, ~, ~, ~, -1.8629, ~, ~, ~, ~, -0.0022 ] - [ -1.4454, ~, ~, ~, -0.5706, ~, ~, ~, ~, 0.0220 ] - [ -0.8966, ~, ~, ~, -0.1757, ~, ~, ~, ~, 0.1952 ] - [ -2.0222, ~, ~, ~, -0.8467, ~, ~, ~, ~, -0.0396 ] "corr_MP2_ss/CBS(aQ5Z)": - [ -2.6839, ~, ~, ~, -2.1188, ~, ~, ~, ~, -0.1637 ] - [ -2.2023, ~, ~, ~, -1.2752, ~, ~, ~, ~, 0.1444 ] - [ -2.8442, ~, ~, ~, -1.9141, ~, ~, ~, ~, 0.0119 ] - [ -3.5293, ~, ~, ~, -2.3971, ~, ~, ~, ~, -0.1315 ] - [ -2.4079, ~, ~, ~, -1.3498, ~, ~, ~, ~, 0.1486 ] - [ -5.0476, ~, ~, ~, -2.7012, ~, ~, ~, ~, -0.1321 ] - [ -3.3029, ~, ~, ~, -1.8279, ~, ~, ~, ~, 0.0573 ] - [ -3.9206, ~, ~, ~, -2.4428, ~, ~, ~, ~, -0.0581 ] - [ -5.6262, ~, ~, ~, -3.2885, ~, ~, ~, ~, -0.2477 ] - [ -3.1225, ~, ~, ~, -1.6035, ~, ~, ~, ~, 0.1070 ] - [ -3.7924, ~, ~, ~, -2.1686, ~, ~, ~, ~, 0.0492 ] - [ -3.5597, ~, ~, ~, -1.9282, ~, ~, ~, ~, 0.0269 ] - [ -3.8123, ~, ~, ~, -2.1009, ~, ~, ~, ~, -0.0697 ] - [ -3.6757, ~, ~, ~, -2.0554, ~, ~, ~, ~, 0.0688 ] - [ -3.6463, ~, ~, ~, -1.7753, ~, ~, ~, ~, 0.0252 ] - [ -4.1063, ~, ~, ~, -1.9117, ~, ~, ~, ~, 0.0939 ] - [ -4.5028, ~, ~, ~, -2.7356, ~, ~, ~, ~, -0.4929 ] - [ -3.5417, ~, ~, ~, -2.0994, ~, ~, ~, ~, -0.0589 ] - [ -3.6950, ~, ~, ~, -2.0654, ~, ~, ~, ~, -0.1099 ] - [ -4.8831, ~, ~, ~, -2.9689, ~, ~, ~, ~, -0.4067 ] - [ -3.9989, ~, ~, ~, -2.1931, ~, ~, ~, ~, -0.0929 ] - [ -7.8790, ~, ~, ~, -4.7258, ~, ~, ~, ~, -0.3756 ] - [ -4.2720, ~, ~, ~, -2.3235, ~, ~, ~, ~, -0.0852 ] - [ -4.5839, ~, ~, ~, -2.7081, ~, ~, ~, ~, -0.1443 ] - [ -6.7868, ~, ~, ~, -4.5041, ~, ~, ~, ~, -0.4575 ] - [ -6.2025, ~, ~, ~, -3.8872, ~, ~, ~, ~, -0.4727 ] - [ -5.6945, ~, ~, ~, -3.5992, ~, ~, ~, ~, -0.2984 ] - [ -4.2739, ~, ~, ~, -2.2090, ~, ~, ~, ~, 0.1066 ] - [ -7.7756, ~, ~, ~, -5.3514, ~, ~, ~, ~, -0.5988 ] - [ -4.5650, ~, ~, ~, -2.2796, ~, ~, ~, ~, -0.0598 ] - [ -6.6795, ~, ~, ~, -3.7537, ~, ~, ~, ~, -0.2764 ] - [ -5.0399, ~, ~, ~, -3.2258, ~, ~, ~, ~, -0.5495 ] - [ -5.3633, ~, ~, ~, -3.1761, ~, ~, ~, ~, -0.4636 ] - [ -5.8723, ~, ~, ~, -3.4602, ~, ~, ~, ~, -0.4959 ] - [ -5.4188, ~, ~, ~, -2.9451, ~, ~, ~, ~, -0.4010 ] - [ -4.4363, ~, ~, ~, -2.2484, ~, ~, ~, ~, -0.0824 ] - [ -2.7790, ~, ~, ~, -2.2611, ~, ~, ~, ~, -0.3110 ] - [ -1.6399, ~, ~, ~, -2.0266, ~, ~, ~, ~, -0.5387 ] - [ -3.9116, ~, ~, ~, -2.3239, ~, ~, ~, ~, -0.1658 ] - [ -3.7651, ~, ~, ~, -2.1877, ~, ~, ~, ~, -0.1377 ] - [ -3.9815, ~, ~, ~, -2.2683, ~, ~, ~, ~, -0.1635 ] - [ -3.5194, ~, ~, ~, -2.0748, ~, ~, ~, ~, -0.1847 ] - [ -4.9028, ~, ~, ~, -3.2400, ~, ~, ~, ~, -0.3933 ] - [ -4.6037, ~, ~, ~, -3.3762, ~, ~, ~, ~, -0.5936 ] - [ -5.2141, ~, ~, ~, -3.2967, ~, ~, ~, ~, -0.3858 ] - [ -3.6080, ~, ~, ~, -2.6573, ~, ~, ~, ~, -0.4498 ] - [ -1.9304, ~, ~, ~, -2.0495, ~, ~, ~, ~, -0.5450 ] - [ -2.5845, ~, ~, ~, -1.4323, ~, ~, ~, ~, -0.0722 ] - [ -2.5849, ~, ~, ~, -1.6116, ~, ~, ~, ~, -0.1248 ] - [ -3.5932, ~, ~, ~, -1.6408, ~, ~, ~, ~, 0.0293 ] - [ -3.8080, ~, ~, ~, -2.7156, ~, ~, ~, ~, -0.2933 ] - [ -4.8077, ~, ~, ~, -3.1605, ~, ~, ~, ~, -0.3636 ] - [ -2.8649, ~, ~, ~, -1.5452, ~, ~, ~, ~, -0.0465 ] - [ -4.8099, ~, ~, ~, -2.7590, ~, ~, ~, ~, -0.2047 ] - [ -3.7088, ~, ~, ~, -2.0261, ~, ~, ~, ~, -0.1160 ] - [ -4.6921, ~, ~, ~, -2.5655, ~, ~, ~, ~, -0.1780 ] - [ -4.1016, ~, ~, ~, -1.8971, ~, ~, ~, ~, -0.0727 ] - [ -4.7117, ~, ~, ~, -2.9325, ~, ~, ~, ~, -0.3391 ] - [ -4.5639, ~, ~, ~, -2.7654, ~, ~, ~, ~, -0.2958 ] - [ -4.0088, ~, ~, ~, -2.4670, ~, ~, ~, ~, -0.3400 ] - [ -3.0129, ~, ~, ~, -1.6513, ~, ~, ~, ~, -0.1200 ] - [ -2.8311, ~, ~, ~, -1.3569, ~, ~, ~, ~, -0.0360 ] - [ -4.7719, ~, ~, ~, -2.7217, ~, ~, ~, ~, -0.2686 ] - [ -3.5586, ~, ~, ~, -2.1253, ~, ~, ~, ~, -0.2831 ] - [ -4.6589, ~, ~, ~, -2.5214, ~, ~, ~, ~, -0.1737 ] - [ -4.4565, ~, ~, ~, -3.0078, ~, ~, ~, ~, -0.3817 ] - [ -3.6668, ~, ~, ~, -1.9299, ~, ~, ~, ~, -0.1276 ] - [ -3.5724, ~, ~, ~, -1.8595, ~, ~, ~, ~, -0.0969 ] - [ -3.5676, ~, ~, ~, -1.8412, ~, ~, ~, ~, -0.1073 ] - [ -3.2006, ~, ~, ~, -1.6528, ~, ~, ~, ~, -0.1084 ] - [ -4.4628, ~, ~, ~, -2.6498, ~, ~, ~, ~, -0.2546 ] - [ -2.5379, ~, ~, ~, -1.2366, ~, ~, ~, ~, -0.0448 ] - [ -4.1967, ~, ~, ~, -2.4155, ~, ~, ~, ~, -0.2331 ] - [ -3.9556, ~, ~, ~, -2.0529, ~, ~, ~, ~, -0.1244 ] - [ -3.2520, ~, ~, ~, -1.6307, ~, ~, ~, ~, -0.0778 ] - [ -4.2980, ~, ~, ~, -2.3790, ~, ~, ~, ~, -0.0298 ] - [ -3.0008, ~, ~, ~, -1.4669, ~, ~, ~, ~, -0.0707 ] - [ -4.9153, ~, ~, ~, -2.8170, ~, ~, ~, ~, -0.2852 ] - [ -4.4630, ~, ~, ~, -2.3298, ~, ~, ~, ~, -0.1567 ] - [ -3.6573, ~, ~, ~, -1.8452, ~, ~, ~, ~, -0.1051 ] - [ -5.2752, ~, ~, ~, -2.9811, ~, ~, ~, ~, -0.1455 ] - [ -2.7892, ~, ~, ~, -1.8238, ~, ~, ~, ~, -0.1719 ] - [ -4.4027, ~, ~, ~, -2.0942, ~, ~, ~, ~, -0.1617 ] - [ -3.5377, ~, ~, ~, -2.0777, ~, ~, ~, ~, -0.1984 ] - [ -3.3363, ~, ~, ~, -1.5824, ~, ~, ~, ~, -0.1027 ] - [ -2.9794, ~, ~, ~, -1.6548, ~, ~, ~, ~, -0.1291 ] - [ -2.3584, ~, ~, ~, -1.1908, ~, ~, ~, ~, -0.0812 ] - [ -2.2381, ~, ~, ~, -1.1680, ~, ~, ~, ~, -0.0367 ] - [ -2.5295, ~, ~, ~, -1.2931, ~, ~, ~, ~, -0.0644 ] - [ -1.8906, ~, ~, ~, -0.8923, ~, ~, ~, ~, -0.0568 ] - [ -2.7954, ~, ~, ~, -1.4417, ~, ~, ~, ~, -0.1156 ] - [ -1.8626, ~, ~, ~, -0.8777, ~, ~, ~, ~, -0.0513 ] - [ -1.5059, ~, ~, ~, -0.7176, ~, ~, ~, ~, -0.0528 ] - [ -4.0908, ~, ~, ~, -1.9156, ~, ~, ~, ~, -0.1009 ] - [ -3.9692, ~, ~, ~, -1.8480, ~, ~, ~, ~, -0.0985 ] - [ -3.5428, ~, ~, ~, -1.6059, ~, ~, ~, ~, -0.0833 ] - [ -4.2590, ~, ~, ~, -2.0044, ~, ~, ~, ~, -0.0911 ] - [ -2.0597, ~, ~, ~, -0.9632, ~, ~, ~, ~, -0.0471 ] - [ -2.3278, ~, ~, ~, -1.1512, ~, ~, ~, ~, -0.0267 ] - [ -1.9218, ~, ~, ~, -0.8473, ~, ~, ~, ~, -0.0399 ] # CCSD(T) correlation energies and its components "corr_CCSD(T)/aDZ": - [ -1.5079, -1.9204, -2.1939, -2.3505, -2.4131, -2.4028, -2.3380, -1.9547, -1.1862, -0.2847 ] - [ 1.2058, 0.9542, 0.7987, 0.7127, 0.6757, 0.6720, 0.6904, 0.8039, 0.9786, 1.0352 ] - [ -0.0787, -0.3549, -0.5206, -0.6011, -0.6184, -0.5906, -0.5316, -0.2637, 0.1887, 0.6496 ] - [ -1.2791, -1.5022, -1.6137, -1.6403, -1.6048, -1.5256, -1.4173, -1.0187, -0.4187, 0.1651 ] - [ -0.7046, -0.7314, -0.6960, -0.6210, -0.5218, -0.4092, -0.2908, 0.0523, 0.4884, 0.8510 ] - [ -5.7630, -5.1047, -4.4994, -3.9462, -3.4440, -2.9908, -2.5842, -1.6097, -0.6026, 0.1261 ] - [ -0.7976, -0.7853, -0.7176, -0.6155, -0.4942, -0.3644, -0.2337, 0.1219, 0.5177, 0.7625 ] - [ -1.7720, -1.8323, -1.8124, -1.7355, -1.6205, -1.4820, -1.3311, -0.8719, -0.2658, 0.3003 ] - [ -5.7897, -5.2598, -4.7360, -4.2329, -3.7593, -3.3204, -2.9185, -1.9324, -0.8850, -0.0537 ] - [ -1.5412, -1.3664, -1.1636, -0.9508, -0.7398, -0.5380, -0.3499, 0.1143, 0.5768, 0.8152 ] - [ -2.8291, -2.6621, -2.4487, -2.2104, -1.9624, -1.7153, -1.4762, -0.8442, -0.1220, 0.4573 ] - [ -2.9024, -2.6431, -2.3627, -2.0784, -1.8013, -1.5381, -1.2931, -0.6811, -0.0347, 0.4209 ] - [ -3.4792, -3.1782, -2.8558, -2.5317, -2.2180, -1.9220, -1.6479, -0.9679, -0.2437, 0.2836 ] - [ -3.0474, -2.6816, -2.3265, -1.9900, -1.6767, -1.3889, -1.1271, -0.4892, 0.1851, 0.6469 ] - [ -4.4372, -3.8165, -3.2736, -2.8002, -2.3886, -2.0312, -1.7208, -1.0098, -0.3175, 0.1231 ] - [ -3.7181, -3.1952, -2.7104, -2.2691, -1.8727, -1.5202, -1.2091, -0.4843, 0.2279, 0.6429 ] - [ -6.4992, -5.9228, -5.3799, -4.8761, -4.4141, -3.9946, -3.6163, -2.7014, -1.7233, -0.8348 ] - [ -2.3923, -2.2110, -2.0027, -1.7821, -1.5603, -1.3451, -1.1414, -0.6162, -0.0273, 0.4358 ] - [ -3.5993, -3.2528, -2.9155, -2.5956, -2.2985, -2.0271, -1.7825, -1.1957, -0.5607, -0.0074 ] - [ -6.0640, -5.5543, -5.0841, -4.6554, -4.2668, -3.9149, -3.5958, -2.7982, -1.8373, -0.7609 ] - [ -3.2165, -2.8599, -2.5136, -2.1873, -1.8862, -1.6122, -1.3647, -0.7671, -0.1503, 0.2951 ] - [ -8.5181, -7.7064, -6.9310, -6.2015, -5.5242, -4.9018, -4.3348, -2.9408, -1.4261, -0.1778 ] - [ -4.2579, -3.7732, -3.3130, -2.8866, -2.4976, -2.1463, -1.8312, -1.0767, -0.3034, 0.2614 ] - [ -4.6012, -4.2767, -3.9318, -3.5824, -3.2404, -2.9141, -2.6088, -1.8360, -0.9496, -0.1251 ] - [ -7.4743, -7.1451, -6.7655, -6.3544, -5.9277, -5.4991, -5.0789, -3.9304, -2.4636, -0.8474 ] - [ -8.1126, -7.5548, -7.0033, -6.4714, -5.9664, -5.4912, -5.0467, -3.8920, -2.4827, -0.9776 ] - [ -6.0494, -5.7229, -5.3588, -4.9756, -4.5881, -4.2074, -3.8418, -2.8748, -1.6984, -0.4858 ] - [ -4.6102, -4.0697, -3.5613, -3.0906, -2.6600, -2.2696, -1.9186, -1.0809, -0.2401, 0.3346 ] - [ -8.6964, -8.3667, -7.9776, -7.5470, -7.0916, -6.6264, -6.1637, -4.8652, -3.1308, -1.1339 ] - [ -4.7407, -3.9660, -3.3086, -2.7507, -2.2775, -1.8761, -1.5352, -0.7825, -0.0802, 0.3516 ] - [ -6.7688, -5.9169, -5.1900, -4.5679, -4.0336, -3.5720, -3.1704, -2.2289, -1.1947, -0.2009 ] - [ -6.7254, -6.1977, -5.6898, -5.2104, -4.7648, -4.3557, -3.9831, -3.0642, -2.0224, -0.9726 ] - [ -6.9469, -6.2502, -5.6137, -5.0388, -4.5240, -4.0659, -3.6596, -2.6966, -1.6767, -0.7587 ] - [ -8.4914, -7.6345, -6.8553, -6.1528, -5.5238, -4.9633, -4.4653, -3.2797, -2.0184, -0.8977 ] - [ -8.3999, -7.2615, -6.3031, -5.4971, -4.8178, -4.2420, -3.7505, -2.6423, -1.5490, -0.6658 ] - [ -3.0314, -2.6614, -2.3110, -1.9877, -1.6953, -1.4349, -1.2059, -0.6828, -0.1661, 0.2596 ] - [ 0.6482, 0.0396, -0.4286, -0.7740, -1.0163, -1.1744, -1.2654, -1.2707, -0.9095, -0.2470 ] - [ 4.3712, 3.2129, 2.2160, 1.3797, 0.6951, 0.1476, -0.2797, -1.0043, -1.1321, -0.4643 ] - [ -3.1729, -3.0200, -2.8295, -2.6175, -2.3959, -2.1738, -1.9571, -1.3758, -0.6835, -0.0419 ] - [ -3.3262, -3.1290, -2.9029, -2.6629, -2.4199, -2.1815, -1.9531, -1.3536, -0.6567, -0.0354 ] - [ -4.5606, -4.1712, -3.7829, -3.4073, -3.0512, -2.7189, -2.4125, -1.6501, -0.8216, -0.1339 ] - [ -2.9503, -2.8071, -2.6380, -2.4552, -2.2671, -2.0798, -1.8976, -1.4065, -0.8008, -0.1736 ] - [ -2.9051, -2.9625, -2.9399, -2.8578, -2.7333, -2.5804, -2.4097, -1.8651, -1.0796, -0.2038 ] - [ -2.9958, -3.1861, -3.2764, -3.2882, -3.2407, -3.1496, -3.0276, -2.5664, -1.7816, -0.7229 ] - [ -5.5888, -5.2655, -4.9105, -4.5421, -4.1733, -3.8131, -3.4675, -2.5500, -1.4492, -0.3824 ] - [ -1.9425, -2.1961, -2.3423, -2.4053, -2.4055, -2.3594, -2.2802, -1.9371, -1.3164, -0.4501 ] - [ 5.5494, 4.5606, 3.6917, 2.9448, 2.3142, 1.7904, 1.3614, 0.5243, 0.0407, 0.0746 ] - [ -2.4315, -2.2336, -2.0212, -1.8066, -1.5980, -1.4006, -1.2174, -0.7626, -0.2819, 0.0834 ] - [ -1.2849, -1.3634, -1.3717, -1.3318, -1.2605, -1.1700, -1.0693, -0.7616, -0.3570, 0.0320 ] - [ -2.7915, -2.3739, -1.9931, -1.6525, -1.3524, -1.0911, -0.8650, -0.3579, 0.1091, 0.3682 ] - [ -1.6698, -1.8594, -1.9761, -2.0298, -2.0315, -1.9922, -1.9220, -1.6052, -1.0149, -0.2571 ] - [ -3.9030, -3.7286, -3.5209, -3.2917, -3.0512, -2.8079, -2.5682, -1.9097, -1.0842, -0.2219 ] - [ -2.2285, -1.9783, -1.7404, -1.5178, -1.3127, -1.1259, -0.9574, -0.5536, -0.1402, 0.1708 ] - [ -5.6840, -5.0544, -4.4875, -3.9798, -3.5272, -3.1255, -2.7703, -1.9355, -1.0623, -0.2718 ] - [ -4.0172, -3.4979, -3.0393, -2.6363, -2.2842, -1.9781, -1.7130, -1.1138, -0.5264, -0.0405 ] - [ -4.2134, -3.7049, -3.2507, -2.8464, -2.4885, -2.1733, -1.8969, -1.2597, -0.7005, -0.0249 ] - [ -4.2917, -3.6188, -3.0531, -2.5800, -2.1856, -1.8567, -1.5811, -0.9781, -0.4037, 0.0403 ] - [ -3.4703, -3.3414, -3.1660, -2.9629, -2.7462, -2.5261, -2.3098, -1.7234, -0.9987, -0.2411 ] - [ -3.7192, -3.5246, -3.2962, -3.0512, -2.8022, -2.5577, -2.3233, -1.7064, -0.9635, -0.2214 ] - [ -2.9172, -2.8160, -2.6819, -2.5301, -2.3706, -2.2104, -2.0539, -1.6295, -1.0715, -0.3811 ] - [ -3.2366, -2.9202, -2.6177, -2.3356, -2.0771, -1.8432, -1.6333, -1.1289, -0.5894, -0.1370 ] - [ -3.1350, -2.6969, -2.3145, -1.9830, -1.6966, -1.4495, -1.2360, -0.7493, -0.2766, 0.0551 ] - [ -5.0691, -4.6147, -4.1785, -3.7688, -3.3895, -3.0419, -2.7254, -1.9452, -1.0766, -0.2880 ] - [ -3.6894, -3.4367, -3.1823, -2.9355, -2.7016, -2.4836, -2.2825, -1.7752, -1.1550, -0.4359 ] - [ -5.8769, -5.2451, -4.6679, -4.1461, -3.6781, -3.2603, -2.8886, -2.0019, -1.0608, -0.2653 ] - [ -2.5164, -2.6173, -2.6457, -2.6180, -2.5492, -2.4515, -2.3346, -1.9388, -1.3417, -0.5739 ] - [ -4.3293, -3.8474, -3.4081, -3.0122, -2.6582, -2.3437, -2.0651, -1.4062, -0.7166, -0.1539 ] - [ -4.4313, -3.9094, -3.4386, -3.0185, -2.6462, -2.3174, -2.0274, -1.3449, -0.6441, -0.0961 ] - [ -4.7960, -4.2012, -3.6740, -3.2094, -2.8013, -2.4435, -2.1298, -1.4004, -0.6715, -0.1275 ] - [ -3.6938, -3.2506, -2.8600, -2.5177, -2.2187, -1.9579, -1.7300, -1.1962, -0.6293, -0.1339 ] - [ -3.7315, -3.4358, -3.1387, -2.8502, -2.5766, -2.3213, -2.0858, -1.4960, -0.8284, -0.1858 ] - [ -2.7077, -2.3107, -1.9705, -1.6801, -1.4326, -1.2216, -1.0415, -0.6395, -0.2531, 0.0197 ] - [ -4.6492, -4.1712, -3.7298, -3.3278, -2.9657, -2.6416, -2.3528, -1.6639, -0.9237, -0.2441 ] - [ -4.8113, -4.1960, -3.6605, -3.1955, -2.7922, -2.4421, -2.1378, -1.4389, -0.7354, -0.1717 ] - [ -3.8115, -3.2866, -2.8349, -2.4469, -2.1136, -1.8271, -1.5805, -1.0223, -0.4755, -0.0655 ] - [ -4.1681, -3.7034, -3.2679, -2.8666, -2.5014, -2.1717, -1.8757, -1.1634, -0.3998, 0.2630 ] - [ -3.9092, -3.3017, -2.7946, -2.3725, -2.0215, -1.7289, -1.4837, -0.9489, -0.4473, -0.0743 ] - [ -6.6093, -5.8562, -5.1885, -4.6005, -4.0853, -3.6354, -3.2427, -2.3305, -1.3711, -0.4785 ] - [ -6.2729, -5.4380, -4.7226, -4.1108, -3.5882, -3.1411, -2.7572, -1.8877, -1.0206, -0.3053 ] - [ -5.0136, -4.2953, -3.6881, -3.1757, -2.7437, -2.3785, -2.0683, -1.3776, -0.7068, -0.1783 ] - [ -6.5649, -5.8064, -5.1247, -4.5166, -3.9777, -3.5019, -3.0830, -2.0990, -1.0575, -0.1112 ] - [ 0.5634, 0.3494, 0.2115, 0.1302, 0.0890, 0.0752, 0.0791, 0.1346, 0.2196, 0.2986 ] - [ -4.4764, -3.8034, -3.2473, -2.7901, -2.4142, -2.1029, -1.8413, -1.2560, -0.6729, -0.1985 ] - [ -1.5878, -1.5105, -1.4131, -1.3046, -1.1927, -1.0832, -0.9798, -0.7224, -0.4293, -0.0930 ] - [ -3.1237, -2.6533, -2.2694, -1.9552, -1.6955, -1.4771, -1.2898, -0.8540, -0.3983, -0.0385 ] - [ -1.1073, -1.0322, -0.9439, -0.8500, -0.7567, -0.6682, -0.5873, -0.3982, -0.2026, -0.0097 ] - [ -2.1496, -1.8927, -1.6630, -1.4603, -1.2824, -1.1260, -0.9876, -0.6555, -0.3076, -0.0484 ] - [ -0.3012, -0.2774, -0.2327, -0.1783, -0.1216, -0.0670, -0.0172, 0.0979, 0.2135, 0.2752 ] - [ -1.9054, -1.6421, -1.4049, -1.1951, -1.0119, -0.8532, -0.7159, -0.4009, -0.0801, 0.1348 ] - [ -2.4341, -2.0804, -1.7848, -1.5378, -1.3300, -1.1534, -1.0017, -0.6582, -0.3291, -0.0902 ] - [ -2.5641, -2.2535, -1.9790, -1.7385, -1.5302, -1.3515, -1.1991, -0.8584, -0.5043, -0.1763 ] - [ -2.6898, -2.2856, -1.9505, -1.6703, -1.4333, -1.2312, -1.0580, -0.6712, -0.3175, -0.0823 ] - [ -1.8153, -1.5578, -1.3497, -1.1792, -1.0364, -0.9141, -0.8077, -0.5583, -0.3008, -0.0897 ] - [ -4.0177, -3.4043, -2.8919, -2.4646, -2.1066, -1.8038, -1.5446, -0.9540, -0.3812, 0.0063 ] - [ -4.1436, -3.5174, -2.9942, -2.5569, -2.1889, -1.8760, -1.6067, -0.9922, -0.4051, -0.0165 ] - [ -3.8455, -3.2495, -2.7580, -2.3520, -2.0138, -1.7283, -1.4840, -0.9324, -0.4133, -0.0685 ] - [ -5.1991, -4.3216, -3.6003, -3.0046, -2.5100, -2.0973, -1.7512, -1.0070, -0.3669, 0.0038 ] - [ -1.8228, -1.5196, -1.2723, -1.0705, -0.9048, -0.7673, -0.6518, -0.3946, -0.1482, 0.0096 ] - [ -0.7920, -0.6177, -0.4678, -0.3427, -0.2407, -0.1584, -0.0923, 0.0408, 0.1624, 0.2269 ] - [ -2.7446, -2.2619, -1.8792, -1.5726, -1.3240, -1.1203, -0.9516, -0.5927, -0.2788, -0.0711 ] "corr_CCSD/aDZ": - [ -1.3785, -1.7228, -1.9460, -2.0691, -2.1134, -2.0978, -2.0381, -1.7111, -1.0708, -0.3068 ] - [ 1.3177, 1.0901, 0.9447, 0.8580, 0.8120, 0.7938, 0.7941, 0.8465, 0.9399, 0.9365 ] - [ 0.1278, -0.1095, -0.2521, -0.3231, -0.3422, -0.3247, -0.2827, -0.0858, 0.2482, 0.5845 ] - [ -0.9530, -1.1494, -1.2498, -1.2785, -1.2553, -1.1963, -1.1135, -0.8049, -0.3360, 0.1283 ] - [ -0.6531, -0.6558, -0.6109, -0.5371, -0.4469, -0.3485, -0.2474, 0.0394, 0.3987, 0.6977 ] - [ -4.5451, -4.0260, -3.5487, -3.1127, -2.7168, -2.3593, -2.0383, -1.2663, -0.4613, 0.1282 ] - [ -0.3025, -0.3192, -0.2871, -0.2247, -0.1452, -0.0577, 0.0318, 0.2776, 0.5497, 0.7004 ] - [ -1.1806, -1.2498, -1.2493, -1.2002, -1.1191, -1.0187, -0.9079, -0.5693, -0.1221, 0.2936 ] - [ -4.7406, -4.3016, -3.8686, -3.4538, -3.0646, -2.7049, -2.3763, -1.5719, -0.7175, -0.0375 ] - [ -1.0379, -0.9086, -0.7548, -0.5922, -0.4307, -0.2762, -0.1323, 0.2214, 0.5703, 0.7362 ] - [ -2.2076, -2.0737, -1.9007, -1.7073, -1.5069, -1.3081, -1.1165, -0.6136, -0.0430, 0.4111 ] - [ -2.2406, -2.0334, -1.8085, -1.5807, -1.3592, -1.1497, -0.9550, -0.4711, 0.0375, 0.3910 ] - [ -2.6218, -2.3941, -2.1476, -1.8990, -1.6580, -1.4305, -1.2196, -0.6954, -0.1342, 0.2748 ] - [ -2.3573, -2.0573, -1.7676, -1.4945, -1.2416, -1.0104, -0.8011, -0.2949, 0.2335, 0.5825 ] - [ -3.7260, -3.2070, -2.7548, -2.3619, -2.0213, -1.7260, -1.4700, -0.8830, -0.3072, 0.0707 ] - [ -2.8980, -2.4869, -2.1060, -1.7596, -1.4487, -1.1725, -0.9285, -0.3592, 0.2039, 0.5335 ] - [ -4.9812, -4.5147, -4.0771, -3.6729, -3.3044, -2.9715, -2.6729, -1.9571, -1.2027, -0.5344 ] - [ -1.6784, -1.5336, -1.3672, -1.1920, -1.0172, -0.8494, -0.6921, -0.2932, 0.1441, 0.4728 ] - [ -2.8941, -2.6062, -2.3273, -2.0645, -1.8223, -1.6028, -1.4065, -0.9411, -0.4410, 0.0001 ] - [ -4.8852, -4.4669, -4.0827, -3.7342, -3.4197, -3.1360, -2.8796, -2.2411, -1.4746, -0.6163 ] - [ -2.4063, -2.1259, -1.8538, -1.5985, -1.3642, -1.1523, -0.9620, -0.5054, -0.0366, 0.2981 ] - [ -7.0599, -6.3689, -5.7112, -5.0953, -4.5264, -4.0067, -3.5357, -2.3873, -1.1507, -0.1352 ] - [ -3.3722, -2.9719, -2.5936, -2.2450, -1.9290, -1.6455, -1.3925, -0.7909, -0.1785, 0.2655 ] - [ -3.7655, -3.4917, -3.2014, -2.9091, -2.6248, -2.3557, -2.1058, -1.4807, -0.7705, -0.1035 ] - [ -6.2302, -5.9419, -5.6120, -5.2576, -4.8930, -4.5299, -4.1769, -3.2263, -2.0332, -0.7220 ] - [ -6.6928, -6.2173, -5.7492, -5.3004, -4.8770, -4.4811, -4.1128, -3.1640, -2.0182, -0.8017 ] - [ -4.9942, -4.7146, -4.4040, -4.0792, -3.7530, -3.4351, -3.1321, -2.3414, -1.3925, -0.4111 ] - [ -4.1625, -3.6952, -3.2553, -2.8484, -2.4767, -2.1404, -1.8383, -1.1168, -0.3829, 0.1532 ] - [ -7.3161, -7.0190, -6.6731, -6.2946, -5.8989, -5.4988, -5.1049, -4.0177, -2.5956, -0.9711 ] - [ -3.5924, -2.9672, -2.4400, -1.9958, -1.6216, -1.3065, -1.0409, -0.4616, 0.0694, 0.3784 ] - [ -5.3740, -4.6754, -4.0823, -3.5779, -3.1474, -2.7781, -2.4589, -1.7178, -0.9123, -0.1403 ] - [ -5.7846, -5.3161, -4.8672, -4.4460, -4.0571, -3.7025, -3.3820, -2.6017, -1.7303, -0.8524 ] - [ -5.7890, -5.2011, -4.6649, -4.1823, -3.7521, -3.3711, -3.0350, -2.2448, -1.4140, -0.6602 ] - [ -7.1980, -6.4630, -5.7957, -5.1958, -4.6607, -4.1858, -3.7657, -2.7722, -1.7230, -0.7867 ] - [ -7.0699, -6.1124, -5.3056, -4.6272, -4.0560, -3.5726, -3.1606, -2.2348, -1.3252, -0.5847 ] - [ -2.2765, -1.9706, -1.6840, -1.4227, -1.1889, -0.9829, -0.8035, -0.3999, -0.0112, 0.2916 ] - [ 0.8279, 0.3060, -0.0922, -0.3848, -0.5906, -0.7270, -0.8090, -0.8423, -0.6041, -0.1422 ] - [ 3.9496, 2.9606, 2.1194, 1.4219, 0.8567, 0.4082, 0.0598, -0.5369, -0.6906, -0.2685 ] - [ -2.4541, -2.3338, -2.1818, -2.0125, -1.8364, -1.6605, -1.4899, -1.0354, -0.4988, -0.0058 ] - [ -2.6348, -2.4739, -2.2893, -2.0943, -1.8981, -1.7068, -1.5245, -1.0494, -0.5008, -0.0134 ] - [ -3.6284, -3.3126, -2.9981, -2.6948, -2.4085, -2.1423, -1.8976, -1.2913, -0.6347, -0.0917 ] - [ -2.2768, -2.1593, -2.0208, -1.8724, -1.7211, -1.5717, -1.4274, -1.0429, -0.5755, -0.1011 ] - [ -1.9192, -1.9986, -2.0065, -1.9623, -1.8817, -1.7770, -1.6572, -1.2679, -0.7024, -0.0755 ] - [ -2.1436, -2.3222, -2.4134, -2.4376, -2.4118, -2.3500, -2.2630, -1.9239, -1.3366, -0.5328 ] - [ -4.2389, -3.9950, -3.7224, -3.4379, -3.1528, -2.8748, -2.6085, -1.9040, -1.0625, -0.2517 ] - [ -1.2912, -1.5069, -1.6310, -1.6859, -1.6899, -1.6574, -1.5993, -1.3448, -0.8867, -0.2576 ] - [ 5.0454, 4.1788, 3.4271, 2.7885, 2.2551, 1.8155, 1.4575, 0.7581, 0.3237, 0.2453 ] - [ -1.9060, -1.7456, -1.5739, -1.4016, -1.2350, -1.0781, -0.9332, -0.5752, -0.1991, 0.0847 ] - [ -0.9602, -1.0227, -1.0282, -0.9958, -0.9395, -0.8691, -0.7915, -0.5566, -0.2498, 0.0454 ] - [ -2.1581, -1.8183, -1.5119, -1.2406, -1.0037, -0.7988, -0.6227, -0.2305, 0.1279, 0.3211 ] - [ -1.1017, -1.2634, -1.3624, -1.4088, -1.4132, -1.3855, -1.3343, -1.1034, -0.6805, -0.1429 ] - [ -2.8817, -2.7449, -2.5800, -2.3983, -2.2087, -2.0185, -1.8329, -1.3317, -0.7202, -0.0953 ] - [ -1.7743, -1.5573, -1.3536, -1.1659, -0.9954, -0.8424, -0.7062, -0.3866, -0.0684, 0.1649 ] - [ -4.7149, -4.1756, -3.6902, -3.2564, -2.8715, -2.5318, -2.2334, -1.5418, -0.8349, -0.2069 ] - [ -3.3564, -2.9074, -2.5109, -2.1637, -1.8618, -1.6013, -1.3774, -0.8796, -0.4049, -0.0208 ] - [ -3.3361, -2.9198, -2.5475, -2.2167, -1.9250, -1.6690, -1.4455, -0.9323, -0.4356, 0.0355 ] - [ -3.4256, -2.8730, -2.4105, -2.0255, -1.7060, -1.4407, -1.2190, -0.7362, -0.2792, 0.0647 ] - [ -2.5628, -2.4737, -2.3443, -2.1915, -2.0274, -1.8606, -1.6968, -1.2546, -0.7108, -0.1443 ] - [ -2.8347, -2.6873, -2.5109, -2.3208, -2.1276, -1.9383, -1.7574, -1.2834, -0.7142, -0.1463 ] - [ -2.1497, -2.0739, -1.9709, -1.8541, -1.7318, -1.6096, -1.4908, -1.1714, -0.7550, -0.2452 ] - [ -2.6343, -2.3708, -2.1205, -1.8885, -1.6771, -1.4868, -1.3166, -0.9092, -0.4741, -0.1086 ] - [ -2.5475, -2.1865, -1.8730, -1.6024, -1.3695, -1.1691, -0.9962, -0.6025, -0.2200, 0.0480 ] - [ -3.9030, -3.5459, -3.2033, -2.8823, -2.5862, -2.3157, -2.0700, -1.4667, -0.7968, -0.1919 ] - [ -2.7667, -2.5657, -2.3639, -2.1693, -1.9862, -1.8165, -1.6610, -1.2728, -0.8047, -0.2738 ] - [ -4.7821, -4.2585, -3.7820, -3.3531, -2.9699, -2.6291, -2.3266, -1.6079, -0.8483, -0.2091 ] - [ -1.8844, -1.9829, -2.0148, -1.9967, -1.9429, -1.8649, -1.7715, -1.4582, -0.9947, -0.4092 ] - [ -3.5077, -3.1101, -2.7493, -2.4256, -2.1375, -1.8825, -1.6572, -1.1260, -0.5714, -0.1199 ] - [ -3.6352, -3.1999, -2.8093, -2.4624, -2.1563, -1.8868, -1.6497, -1.0934, -0.5233, -0.0782 ] - [ -3.8943, -3.4068, -2.9761, -2.5976, -2.2659, -1.9754, -1.7210, -1.1303, -0.5402, -0.1004 ] - [ -2.9789, -2.6120, -2.2902, -2.0094, -1.7653, -1.5532, -1.3685, -0.9380, -0.4851, -0.0958 ] - [ -2.8309, -2.5958, -2.3600, -2.1323, -1.9179, -1.7195, -1.5379, -1.0891, -0.5881, -0.1072 ] - [ -2.2026, -1.8682, -1.5841, -1.3436, -1.1405, -0.9686, -0.8229, -0.5007, -0.1931, 0.0232 ] - [ -3.5897, -3.2013, -2.8444, -2.5219, -2.2336, -1.9778, -1.7516, -1.2191, -0.6561, -0.1455 ] - [ -3.8986, -3.3871, -2.9439, -2.5609, -2.2306, -1.9453, -1.6987, -1.1364, -0.5751, -0.1280 ] - [ -3.1097, -2.6700, -2.2935, -1.9721, -1.6977, -1.4632, -1.2623, -0.8113, -0.3728, -0.0459 ] - [ -3.2850, -2.8976, -2.5365, -2.2063, -1.9081, -1.6412, -1.4034, -0.8387, -0.2437, 0.2639 ] - [ -3.2724, -2.7528, -2.3202, -1.9617, -1.6651, -1.4193, -1.2144, -0.7720, -0.3622, -0.0597 ] - [ -5.3345, -4.7039, -4.1460, -3.6568, -3.2305, -2.8606, -2.5398, -1.8040, -1.0447, -0.3508 ] - [ -5.1978, -4.4908, -3.8861, -3.3707, -2.9322, -2.5589, -2.2401, -1.5239, -0.8190, -0.2435 ] - [ -4.1817, -3.5701, -3.0541, -2.6204, -2.2563, -1.9502, -1.6916, -1.1207, -0.5729, -0.1446 ] - [ -5.4142, -4.7700, -4.1917, -3.6773, -3.2232, -2.8244, -2.4752, -1.6637, -0.8196, -0.0661 ] - [ 1.0848, 0.8740, 0.7279, 0.6292, 0.5643, 0.5226, 0.4964, 0.4620, 0.4323, 0.3897 ] - [ -3.4478, -2.9143, -2.4761, -2.1183, -1.8260, -1.5850, -1.3833, -0.9323, -0.4836, -0.1270 ] - [ -1.0543, -1.0056, -0.9379, -0.8598, -0.7787, -0.6996, -0.6258, -0.4467, -0.2485, -0.0209 ] - [ -2.3460, -1.9789, -1.6816, -1.4400, -1.2417, -1.0757, -0.9338, -0.6045, -0.2627, -0.0020 ] - [ -0.6654, -0.6184, -0.5594, -0.4955, -0.4319, -0.3724, -0.3190, -0.1992, -0.0806, 0.0356 ] - [ -1.6593, -1.4535, -1.2716, -1.1126, -0.9741, -0.8528, -0.7457, -0.4888, -0.2200, -0.0236 ] - [ 0.1514, 0.1368, 0.1417, 0.1568, 0.1760, 0.1957, 0.2138, 0.2528, 0.2890, 0.2849 ] - [ -1.2584, -1.0726, -0.9056, -0.7584, -0.6305, -0.5201, -0.4249, -0.2067, 0.0163, 0.1548 ] - [ -2.0033, -1.7084, -1.4634, -1.2595, -1.0885, -0.9434, -0.8190, -0.5372, -0.2677, -0.0728 ] - [ -2.1140, -1.8492, -1.6164, -1.4139, -1.2400, -1.0920, -0.9667, -0.6893, -0.4024, -0.1381 ] - [ -2.2187, -1.8838, -1.6068, -1.3753, -1.1796, -1.0128, -0.8697, -0.5506, -0.2594, -0.0665 ] - [ -1.4908, -1.2753, -1.1021, -0.9607, -0.8425, -0.7415, -0.6536, -0.4488, -0.2393, -0.0704 ] - [ -3.0680, -2.5862, -2.1864, -1.8551, -1.5792, -1.3467, -1.1481, -0.6960, -0.2587, 0.0297 ] - [ -3.2116, -2.7161, -2.3046, -1.9624, -1.6758, -1.4325, -1.2234, -0.7458, -0.2902, 0.0057 ] - [ -2.9978, -2.5244, -2.1364, -1.8179, -1.5538, -1.3312, -1.1410, -0.7109, -0.3061, -0.0415 ] - [ -4.2084, -3.4840, -2.8891, -2.3985, -1.9921, -1.6538, -1.3709, -0.7670, -0.2568, 0.0254 ] - [ -1.3736, -1.1326, -0.9388, -0.7827, -0.6562, -0.5523, -0.4657, -0.2739, -0.0904, 0.0231 ] - [ -0.2811, -0.1681, -0.0739, 0.0011, 0.0588, 0.1022, 0.1342, 0.1893, 0.2335, 0.2377 ] - [ -2.3132, -1.8989, -1.5720, -1.3113, -1.1009, -0.9292, -0.7876, -0.4882, -0.2285, -0.0579 ] "corr_CCSD_os/aDZ": - [ 0.8167, 0.3731, 0.0279, -0.2327, -0.4232, -0.5568, -0.6450, -0.7257, -0.5806, -0.2389 ] - [ 3.9933, 3.4970, 3.0927, 2.7626, 2.4918, 2.2686, 2.0837, 1.6925, 1.3404, 1.0052 ] - [ 3.1434, 2.6689, 2.2857, 1.9781, 1.7319, 1.5352, 1.3781, 1.0726, 0.8539, 0.7182 ] - [ 2.2314, 1.7692, 1.4017, 1.1125, 0.8869, 0.7125, 0.5791, 0.3469, 0.2350, 0.2330 ] - [ 1.9287, 1.6461, 1.4288, 1.2617, 1.1334, 1.0356, 0.9617, 0.8362, 0.7811, 0.7478 ] - [ -0.1912, -0.2602, -0.2970, -0.3085, -0.3006, -0.2784, -0.2461, -0.1179, 0.0945, 0.2746 ] - [ 2.9662, 2.5844, 2.2801, 2.0369, 1.8417, 1.6842, 1.5564, 1.2947, 1.0674, 0.8334 ] - [ 2.4050, 2.0027, 1.6827, 1.4295, 1.2296, 1.0720, 0.9479, 0.7132, 0.5568, 0.4725 ] - [ -0.4486, -0.5069, -0.5249, -0.5151, -0.4865, -0.4460, -0.3984, -0.2439, -0.0259, 0.1620 ] - [ 2.1205, 1.8515, 1.6470, 1.4910, 1.3715, 1.2794, 1.2080, 1.0726, 0.9626, 0.8046 ] - [ 1.4610, 1.1927, 0.9930, 0.8457, 0.7383, 0.6608, 0.6060, 0.5267, 0.5143, 0.5178 ] - [ 1.2543, 1.0432, 0.8898, 0.7793, 0.7006, 0.6454, 0.6075, 0.5564, 0.5498, 0.5201 ] - [ 1.0263, 0.8040, 0.6467, 0.5368, 0.4616, 0.4122, 0.3815, 0.3565, 0.3961, 0.4236 ] - [ 1.1468, 1.0572, 0.9947, 0.9508, 0.9195, 0.8966, 0.8792, 0.8442, 0.8054, 0.6895 ] - [ -0.7413, -0.6724, -0.6107, -0.5544, -0.5020, -0.4527, -0.4058, -0.2750, -0.1002, 0.0382 ] - [ 1.0200, 0.8374, 0.7109, 0.6258, 0.5710, 0.5384, 0.5217, 0.5271, 0.5885, 0.5841 ] - [ -1.5037, -1.4459, -1.3750, -1.2967, -1.2152, -1.1337, -1.0538, -0.8328, -0.5418, -0.2226 ] - [ 1.6656, 1.4531, 1.2858, 1.1540, 1.0497, 0.9663, 0.8994, 0.7697, 0.6864, 0.6323 ] - [ 0.2058, 0.1116, 0.0460, 0.0011, -0.0290, -0.0487, -0.0610, -0.0698, -0.0220, 0.0900 ] - [ -0.7656, -0.8024, -0.8219, -0.8294, -0.8281, -0.8197, -0.8053, -0.7346, -0.5647, -0.2626 ] - [ 0.9598, 0.8214, 0.7175, 0.6390, 0.5792, 0.5339, 0.5002, 0.4493, 0.4444, 0.4448 ] - [ -1.2958, -1.2337, -1.1526, -1.0604, -0.9634, -0.8658, -0.7705, -0.5091, -0.1688, 0.1469 ] - [ 0.3399, 0.2708, 0.2306, 0.2094, 0.2009, 0.2012, 0.2080, 0.2520, 0.3425, 0.4182 ] - [ 0.0881, -0.0683, -0.1751, -0.2448, -0.2872, -0.3102, -0.3196, -0.3003, -0.1902, 0.0228 ] - [ -0.6426, -0.8520, -0.9958, -1.0869, -1.1369, -1.1559, -1.1526, -1.0654, -0.8166, -0.3474 ] - [ -1.4422, -1.5090, -1.5334, -1.5282, -1.5023, -1.4614, -1.4096, -1.2166, -0.8712, -0.3772 ] - [ -0.2459, -0.4340, -0.5629, -0.6457, -0.6938, -0.7165, -0.7210, -0.6716, -0.4987, -0.1631 ] - [ -0.4985, -0.5282, -0.5315, -0.5160, -0.4879, -0.4515, -0.4099, -0.2752, -0.0789, 0.1116 ] - [ -1.0082, -1.2300, -1.3829, -1.4786, -1.5285, -1.5436, -1.5330, -1.4111, -1.0854, -0.4889 ] - [ 0.4032, 0.4572, 0.4911, 0.5114, 0.5228, 0.5283, 0.5305, 0.5321, 0.5449, 0.5107 ] - [ 0.4132, 0.4019, 0.3708, 0.3283, 0.2807, 0.2328, 0.1879, 0.0898, 0.0585, 0.1517 ] - [ -2.0947, -2.0230, -1.9402, -1.8529, -1.7659, -1.6820, -1.6024, -1.3870, -1.0719, -0.6144 ] - [ -1.9558, -1.8378, -1.7217, -1.6118, -1.5101, -1.4168, -1.3313, -1.1086, -0.8116, -0.4446 ] - [ -2.8461, -2.6502, -2.4624, -2.2860, -2.1230, -1.9734, -1.8364, -1.4857, -1.0461, -0.5518 ] - [ -3.0639, -2.7020, -2.3994, -2.1467, -1.9344, -1.7540, -1.5983, -1.2321, -0.8217, -0.4112 ] - [ 1.6158, 1.3889, 1.2078, 1.0628, 0.9459, 0.8511, 0.7738, 0.6154, 0.5003, 0.4365 ] - [ 3.7272, 3.0816, 2.5398, 2.0903, 1.7202, 1.4175, 1.1711, 0.6812, 0.3372, 0.2044 ] - [ 6.1091, 5.1759, 4.3568, 3.6500, 3.0479, 2.5401, 2.1147, 1.2247, 0.5432, 0.2483 ] - [ 1.1815, 0.9083, 0.6988, 0.5399, 0.4206, 0.3322, 0.2677, 0.1681, 0.1467, 0.1898 ] - [ 0.8956, 0.6588, 0.4810, 0.3493, 0.2533, 0.1847, 0.1371, 0.0750, 0.0905, 0.1591 ] - [ -0.1845, -0.2833, -0.3410, -0.3690, -0.3755, -0.3669, -0.3477, -0.2589, -0.1020, 0.0630 ] - [ 1.0329, 0.7843, 0.5923, 0.4449, 0.3329, 0.2488, 0.1867, 0.0885, 0.0673, 0.1236 ] - [ 2.5801, 2.1098, 1.7305, 1.4265, 1.1840, 0.9916, 0.8398, 0.5563, 0.3834, 0.3364 ] - [ 2.0912, 1.6386, 1.2719, 0.9771, 0.7418, 0.5551, 0.4081, 0.1375, -0.0047, 0.0432 ] - [ 0.1541, -0.0280, -0.1530, -0.2346, -0.2836, -0.3081, -0.3144, -0.2671, -0.1174, 0.0922 ] - [ 2.0302, 1.6111, 1.2790, 1.0174, 0.8126, 0.6532, 0.5301, 0.3114, 0.2033, 0.2295 ] - [ 7.8119, 6.9455, 6.1619, 5.4627, 4.8448, 4.3024, 3.8284, 2.7453, 1.7044, 0.8623 ] - [ 0.2862, 0.1745, 0.1005, 0.0537, 0.0266, 0.0136, 0.0104, 0.0325, 0.0944, 0.1541 ] - [ 1.3683, 1.0705, 0.8400, 0.6623, 0.5256, 0.4211, 0.3416, 0.2037, 0.1392, 0.1498 ] - [ 1.0833, 0.9171, 0.7891, 0.6902, 0.6139, 0.5550, 0.5098, 0.4311, 0.3916, 0.3422 ] - [ 2.3616, 1.9630, 1.6255, 1.3429, 1.1080, 0.9140, 0.7548, 0.4342, 0.2116, 0.1552 ] - [ 1.2571, 1.0394, 0.8655, 0.7276, 0.6188, 0.5332, 0.4661, 0.3410, 0.2683, 0.2727 ] - [ 0.7169, 0.6195, 0.5406, 0.4769, 0.4254, 0.3839, 0.3506, 0.2862, 0.2474, 0.2322 ] - [ -0.7392, -0.6729, -0.6127, -0.5588, -0.5113, -0.4697, -0.4333, -0.3450, -0.2239, -0.0405 ] - [ -0.3297, -0.2747, -0.2286, -0.1908, -0.1604, -0.1365, -0.1177, -0.0794, -0.0288, 0.0601 ] - [ 0.8382, 0.7297, 0.6382, 0.5620, 0.4983, 0.4452, 0.4007, 0.3075, 0.2312, 0.2416 ] - [ 0.1103, 0.0922, 0.0778, 0.0656, 0.0555, 0.0475, 0.0424, 0.0471, 0.0943, 0.1590 ] - [ 1.4922, 1.1739, 0.9267, 0.7359, 0.5894, 0.4773, 0.3919, 0.2418, 0.1723, 0.1991 ] - [ 1.1231, 0.8508, 0.6437, 0.4874, 0.3703, 0.2831, 0.2189, 0.1168, 0.0981, 0.1614 ] - [ 1.3127, 1.0323, 0.8125, 0.6398, 0.5042, 0.3979, 0.3146, 0.1603, 0.0825, 0.1188 ] - [ 0.0166, -0.0661, -0.1198, -0.1530, -0.1717, -0.1803, -0.1818, -0.1601, -0.0900, 0.0034 ] - [ -0.0272, -0.0591, -0.0773, -0.0857, -0.0870, -0.0830, -0.0750, -0.0357, 0.0366, 0.0987 ] - [ 0.3450, 0.1901, 0.0795, 0.0019, -0.0510, -0.0853, -0.1054, -0.1112, -0.0412, 0.0763 ] - [ 0.4164, 0.2694, 0.1607, 0.0806, 0.0221, -0.0201, -0.0501, -0.0911, -0.0674, 0.0390 ] - [ -0.7015, -0.7134, -0.7036, -0.6797, -0.6468, -0.6086, -0.5672, -0.4370, -0.2399, -0.0299 ] - [ 2.6515, 2.1712, 1.7735, 1.4467, 1.1794, 0.9612, 0.7832, 0.4219, 0.1395, 0.0265 ] - [ -0.2439, -0.2962, -0.3239, -0.3346, -0.3333, -0.3238, -0.3086, -0.2438, -0.1233, 0.0093 ] - [ -0.4812, -0.4832, -0.4706, -0.4490, -0.4218, -0.3912, -0.3588, -0.2574, -0.1104, 0.0287 ] - [ -0.8866, -0.8321, -0.7724, -0.7105, -0.6485, -0.5878, -0.5289, -0.3688, -0.1715, -0.0059 ] - [ -0.1638, -0.1943, -0.2106, -0.2171, -0.2166, -0.2113, -0.2023, -0.1608, -0.0756, 0.0262 ] - [ 0.8777, 0.7056, 0.5700, 0.4626, 0.3772, 0.3091, 0.2551, 0.1543, 0.1081, 0.1459 ] - [ -0.0097, -0.0098, -0.0103, -0.0110, -0.0116, -0.0118, -0.0110, -0.0016, 0.0325, 0.0720 ] - [ -0.0042, -0.0362, -0.0555, -0.0668, -0.0728, -0.0753, -0.0751, -0.0628, -0.0134, 0.0801 ] - [ -0.5363, -0.4979, -0.4605, -0.4248, -0.3912, -0.3594, -0.3292, -0.2460, -0.1270, 0.0012 ] - [ -0.3460, -0.3145, -0.2858, -0.2597, -0.2359, -0.2138, -0.1932, -0.1358, -0.0512, 0.0341 ] - [ 0.4546, 0.4010, 0.3651, 0.3411, 0.3252, 0.3149, 0.3087, 0.3075, 0.3403, 0.4008 ] - [ -0.7789, -0.6506, -0.5487, -0.4683, -0.4047, -0.3540, -0.3127, -0.2215, -0.1174, -0.0092 ] - [ -1.3722, -1.2230, -1.0919, -0.9786, -0.8820, -0.7998, -0.7297, -0.5669, -0.3713, -0.1261 ] - [ -1.5010, -1.3174, -1.1620, -1.0310, -0.9207, -0.8272, -0.7469, -0.5584, -0.3409, -0.1106 ] - [ -1.1459, -0.9887, -0.8594, -0.7535, -0.6665, -0.5943, -0.5335, -0.3935, -0.2323, -0.0632 ] - [ -1.1379, -1.0071, -0.8873, -0.7803, -0.6862, -0.6042, -0.5329, -0.3642, -0.1598, 0.0890 ] - [ 4.3387, 3.8472, 3.4261, 3.0659, 2.7573, 2.4920, 2.2631, 1.7390, 1.2034, 0.7217 ] - [ 0.6083, 0.4918, 0.3930, 0.3082, 0.2356, 0.1752, 0.1269, 0.0461, 0.0273, 0.0499 ] - [ 2.6179, 2.2525, 1.9472, 1.6922, 1.4779, 1.2962, 1.1406, 0.7880, 0.4533, 0.2241 ] - [ 0.6888, 0.5694, 0.4684, 0.3834, 0.3133, 0.2574, 0.2146, 0.1462, 0.1266, 0.1189 ] - [ 2.7376, 2.3661, 2.0541, 1.7918, 1.5698, 1.3806, 1.2179, 0.8473, 0.4915, 0.2256 ] - [ 0.5116, 0.3935, 0.3013, 0.2292, 0.1732, 0.1307, 0.0996, 0.0559, 0.0539, 0.0602 ] - [ 2.6645, 2.3270, 2.0453, 1.8088, 1.6093, 1.4398, 1.2951, 0.9720, 0.6709, 0.4102 ] - [ 1.1927, 1.0342, 0.9046, 0.7979, 0.7098, 0.6369, 0.5766, 0.4540, 0.3617, 0.2653 ] - [ -0.2431, -0.2380, -0.2306, -0.2218, -0.2114, -0.1991, -0.1851, -0.1381, -0.0721, -0.0147 ] - [ 0.8173, 0.6671, 0.5458, 0.4466, 0.3642, 0.2944, 0.2347, 0.1051, 0.0114, -0.0115 ] - [ -0.5810, -0.5199, -0.4659, -0.4170, -0.3717, -0.3294, -0.2901, -0.1916, -0.0894, -0.0189 ] - [ -0.0609, -0.0791, -0.0944, -0.1059, -0.1131, -0.1158, -0.1147, -0.0974, -0.0585, -0.0147 ] - [ 0.5925, 0.4822, 0.3926, 0.3196, 0.2611, 0.2163, 0.1839, 0.1424, 0.1477, 0.1431 ] - [ 0.3565, 0.2699, 0.2015, 0.1481, 0.1081, 0.0806, 0.0642, 0.0607, 0.0989, 0.1161 ] - [ 0.2993, 0.2132, 0.1439, 0.0889, 0.0473, 0.0183, 0.0006, -0.0072, 0.0269, 0.0532 ] - [ -0.8901, -0.7065, -0.5556, -0.4311, -0.3281, -0.2425, -0.1712, -0.0209, 0.0937, 0.1173 ] - [ 0.6120, 0.5329, 0.4612, 0.3970, 0.3407, 0.2925, 0.2522, 0.1734, 0.1233, 0.0844 ] - [ 2.2323, 1.9923, 1.7797, 1.5907, 1.4227, 1.2738, 1.1424, 0.8401, 0.5608, 0.3365 ] - [ -0.5859, -0.4767, -0.3967, -0.3368, -0.2908, -0.2542, -0.2240, -0.1559, -0.0835, -0.0222 ] "corr_CCSD_ss/aDZ": - [ -2.1951, -2.0958, -1.9738, -1.8364, -1.6903, -1.5410, -1.3931, -0.9854, -0.4902, -0.0679 ] - [ -2.6756, -2.4068, -2.1480, -1.9047, -1.6798, -1.4748, -1.2897, -0.8459, -0.4005, -0.0687 ] - [ -3.0156, -2.7785, -2.5378, -2.3012, -2.0741, -1.8600, -1.6608, -1.1584, -0.6057, -0.1337 ] - [ -3.1844, -2.9186, -2.6515, -2.3910, -2.1422, -1.9088, -1.6926, -1.1519, -0.5711, -0.1047 ] - [ -2.5818, -2.3019, -2.0397, -1.7988, -1.5803, -1.3840, -1.2091, -0.7969, -0.3824, -0.0501 ] - [ -4.3540, -3.7658, -3.2517, -2.8042, -2.4161, -2.0809, -1.7922, -1.1483, -0.5559, -0.1465 ] - [ -3.2687, -2.9036, -2.5672, -2.2616, -1.9869, -1.7419, -1.5246, -1.0171, -0.5177, -0.1330 ] - [ -3.5857, -3.2525, -2.9320, -2.6296, -2.3487, -2.0907, -1.8559, -1.2826, -0.6789, -0.1789 ] - [ -4.2920, -3.7947, -3.3436, -2.9387, -2.5781, -2.2590, -1.9779, -1.3279, -0.6915, -0.1995 ] - [ -3.1584, -2.7600, -2.4018, -2.0832, -1.8021, -1.5555, -1.3403, -0.8512, -0.3923, -0.0684 ] - [ -3.6686, -3.2664, -2.8937, -2.5531, -2.2452, -1.9689, -1.7225, -1.1403, -0.5573, -0.1066 ] - [ -3.4948, -3.0766, -2.6983, -2.3600, -2.0599, -1.7951, -1.5625, -1.0275, -0.5124, -0.1292 ] - [ -3.6481, -3.1980, -2.7943, -2.4357, -2.1197, -1.8427, -1.6011, -1.0519, -0.5303, -0.1488 ] - [ -3.5042, -3.1146, -2.7623, -2.4454, -2.1612, -1.9071, -1.6803, -1.1391, -0.5719, -0.1069 ] - [ -2.9848, -2.5346, -2.1441, -1.8076, -1.5192, -1.2733, -1.0642, -0.6080, -0.2070, 0.0325 ] - [ -3.9180, -3.3243, -2.8169, -2.3854, -2.0198, -1.7109, -1.4502, -0.8863, -0.3845, -0.0506 ] - [ -3.4775, -3.0688, -2.7021, -2.3763, -2.0891, -1.8378, -1.6191, -1.1243, -0.6609, -0.3118 ] - [ -3.3440, -2.9866, -2.6530, -2.3460, -2.0669, -1.8157, -1.5915, -1.0629, -0.5423, -0.1595 ] - [ -3.0999, -2.7178, -2.3732, -2.0656, -1.7933, -1.5541, -1.3454, -0.8714, -0.4191, -0.0899 ] - [ -4.1196, -3.6646, -3.2609, -2.9048, -2.5915, -2.3163, -2.0743, -1.5065, -0.9099, -0.3537 ] - [ -3.3661, -2.9473, -2.5713, -2.2374, -1.9434, -1.6862, -1.4622, -0.9547, -0.4810, -0.1466 ] - [ -5.7641, -5.1352, -4.5586, -4.0349, -3.5631, -3.1409, -2.7651, -1.8782, -0.9818, -0.2821 ] - [ -3.7121, -3.2428, -2.8242, -2.4543, -2.1299, -1.8467, -1.6005, -1.0429, -0.5211, -0.1526 ] - [ -3.8536, -3.4234, -3.0263, -2.6643, -2.3377, -2.0455, -1.7862, -1.1804, -0.5802, -0.1263 ] - [ -5.5875, -5.0900, -4.6162, -4.1707, -3.7561, -3.3739, -3.0243, -2.1609, -1.2166, -0.3747 ] - [ -5.2506, -4.7083, -4.2158, -3.7722, -3.3747, -3.0197, -2.7032, -1.9473, -1.1469, -0.4246 ] - [ -4.7483, -4.2806, -3.8412, -3.4335, -3.0592, -2.7186, -2.4111, -1.6697, -0.8938, -0.2480 ] - [ -3.6640, -3.1669, -2.7238, -2.3323, -1.9888, -1.6889, -1.4285, -0.8416, -0.3040, 0.0416 ] - [ -6.3079, -5.7890, -5.2901, -4.8161, -4.3704, -3.9553, -3.5719, -2.6065, -1.5102, -0.4821 ] - [ -3.9956, -3.4244, -2.9311, -2.5071, -2.1444, -1.8349, -1.5714, -0.9937, -0.4755, -0.1323 ] - [ -5.7872, -5.0773, -4.4530, -3.9061, -3.4282, -3.0109, -2.6468, -1.8076, -0.9708, -0.2920 ] - [ -3.6899, -3.2932, -2.9271, -2.5930, -2.2912, -2.0205, -1.7796, -1.2147, -0.6584, -0.2380 ] - [ -3.8331, -3.3633, -2.9432, -2.5704, -2.2420, -1.9543, -1.7038, -1.1362, -0.6024, -0.2156 ] - [ -4.3519, -3.8127, -3.3333, -2.9098, -2.5376, -2.2124, -1.9292, -1.2866, -0.6768, -0.2350 ] - [ -4.0060, -3.4104, -2.9062, -2.4805, -2.1216, -1.8186, -1.5622, -1.0028, -0.5034, -0.1736 ] - [ -3.8924, -3.3594, -2.8919, -2.4855, -2.1348, -1.8341, -1.5772, -1.0154, -0.5115, -0.1449 ] - [ -2.8993, -2.7755, -2.6320, -2.4751, -2.3109, -2.1445, -1.9801, -1.5235, -0.9413, -0.3466 ] - [ -2.1595, -2.2153, -2.2374, -2.2280, -2.1912, -2.1319, -2.0549, -1.7615, -1.2337, -0.5169 ] - [ -3.6356, -3.2420, -2.8806, -2.5524, -2.2570, -1.9927, -1.7576, -1.2035, -0.6456, -0.1957 ] - [ -3.5303, -3.1327, -2.7703, -2.4436, -2.1513, -1.8915, -1.6615, -1.1244, -0.5913, -0.1725 ] - [ -3.4440, -3.0293, -2.6570, -2.3258, -2.0330, -1.7755, -1.5499, -1.0324, -0.5326, -0.1548 ] - [ -3.3097, -2.9436, -2.6131, -2.3173, -2.0540, -1.8205, -1.6141, -1.1314, -0.6428, -0.2246 ] - [ -4.4993, -4.1084, -3.7370, -3.3887, -3.0657, -2.7686, -2.4970, -1.8242, -1.0858, -0.4119 ] - [ -4.2348, -3.9608, -3.6853, -3.4147, -3.1536, -2.9051, -2.6711, -2.0614, -1.3319, -0.5760 ] - [ -4.3930, -3.9670, -3.5695, -3.2033, -2.8692, -2.5666, -2.2941, -1.6369, -0.9451, -0.3439 ] - [ -3.3213, -3.1181, -2.9100, -2.7033, -2.5025, -2.3106, -2.1293, -1.6562, -1.0900, -0.4871 ] - [ -2.7665, -2.7667, -2.7348, -2.6742, -2.5897, -2.4869, -2.3709, -1.9872, -1.3808, -0.6170 ] - [ -2.1922, -1.9201, -1.6744, -1.4553, -1.2616, -1.0917, -0.9436, -0.6078, -0.2935, -0.0694 ] - [ -2.3286, -2.0932, -1.8682, -1.6580, -1.4651, -1.2902, -1.1331, -0.7604, -0.3889, -0.1044 ] - [ -3.2415, -2.7355, -2.3010, -1.9309, -1.6176, -1.3539, -1.1325, -0.6616, -0.2637, -0.0212 ] - [ -3.4633, -3.2264, -2.9879, -2.7517, -2.5212, -2.2996, -2.0891, -1.5376, -0.8921, -0.2981 ] - [ -4.1389, -3.7843, -3.4455, -3.1258, -2.8275, -2.5517, -2.2989, -1.6727, -0.9885, -0.3680 ] - [ -2.4912, -2.1768, -1.8943, -1.6428, -1.4208, -1.2263, -1.0567, -0.6729, -0.3158, -0.0673 ] - [ -3.9757, -3.5028, -3.0775, -2.6976, -2.3602, -2.0621, -1.8001, -1.1967, -0.6110, -0.1664 ] - [ -3.0267, -2.6327, -2.2823, -1.9729, -1.7014, -1.4648, -1.2598, -0.8002, -0.3762, -0.0810 ] - [ -4.1743, -3.6495, -3.1857, -2.7787, -2.4233, -2.1142, -1.8462, -1.2398, -0.6668, -0.2062 ] - [ -3.5358, -2.9653, -2.4882, -2.0912, -1.7615, -1.4882, -1.2614, -0.7833, -0.3735, -0.0943 ] - [ -4.0551, -3.6475, -3.2710, -2.9274, -2.6168, -2.3379, -2.0887, -1.4964, -0.8831, -0.3435 ] - [ -3.9578, -3.5381, -3.1546, -2.8082, -2.4978, -2.2214, -1.9763, -1.4002, -0.8122, -0.3076 ] - [ -3.4624, -3.1062, -2.7834, -2.4939, -2.2361, -2.0075, -1.8054, -1.3317, -0.8375, -0.3640 ] - [ -2.6509, -2.3047, -2.0006, -1.7355, -1.5054, -1.3064, -1.1348, -0.7491, -0.3841, -0.1120 ] - [ -2.5203, -2.1274, -1.7957, -1.5167, -1.2825, -1.0860, -0.9211, -0.5668, -0.2566, -0.0507 ] - [ -4.2480, -3.7360, -3.2828, -2.8842, -2.5352, -2.2304, -1.9647, -1.3554, -0.7556, -0.2682 ] - [ -3.1831, -2.8351, -2.5246, -2.2500, -2.0083, -1.7964, -1.6109, -1.1817, -0.7373, -0.3127 ] - [ -4.0806, -3.5450, -3.0784, -2.6734, -2.3231, -2.0205, -1.7594, -1.1710, -0.6084, -0.1792 ] - [ -4.5358, -4.1541, -3.7883, -3.4434, -3.1223, -2.8261, -2.5548, -1.8801, -1.1342, -0.4357 ] - [ -3.2638, -2.8139, -2.4254, -2.0911, -1.8043, -1.5587, -1.3486, -0.8822, -0.4481, -0.1292 ] - [ -3.1540, -2.7166, -2.3387, -2.0135, -1.7345, -1.4956, -1.2910, -0.8360, -0.4129, -0.1069 ] - [ -3.0077, -2.5747, -2.2038, -1.8871, -1.6173, -1.3877, -1.1921, -0.7615, -0.3687, -0.0945 ] - [ -2.8152, -2.4177, -2.0796, -1.7924, -1.5487, -1.3419, -1.1661, -0.7772, -0.4094, -0.1220 ] - [ -3.7086, -3.3014, -2.9300, -2.5949, -2.2951, -2.0286, -1.7930, -1.2434, -0.6962, -0.2532 ] - [ -2.1929, -1.8584, -1.5738, -1.3326, -1.1288, -0.9569, -0.8119, -0.4991, -0.2256, -0.0488 ] - [ -3.5855, -3.1651, -2.7889, -2.4551, -2.1608, -1.9025, -1.6765, -1.1563, -0.6426, -0.2256 ] - [ -3.3623, -2.8892, -2.4834, -2.1361, -1.8394, -1.5859, -1.3695, -0.8904, -0.4481, -0.1293 ] - [ -2.7637, -2.3554, -2.0077, -1.7124, -1.4618, -1.2493, -1.0691, -0.6755, -0.3216, -0.0800 ] - [ -3.7396, -3.2986, -2.9016, -2.5474, -2.2333, -1.9560, -1.7121, -1.1462, -0.5840, -0.1369 ] - [ -2.4935, -2.1021, -1.7715, -1.4934, -1.2604, -1.0653, -0.9017, -0.5505, -0.2448, -0.0505 ] - [ -3.9623, -3.4809, -3.0542, -2.6782, -2.3485, -2.0607, -1.8101, -1.2371, -0.6734, -0.2247 ] - [ -3.6968, -3.1734, -2.7241, -2.3396, -2.0114, -1.7317, -1.4932, -0.9655, -0.4781, -0.1329 ] - [ -3.0359, -2.5813, -2.1947, -1.8669, -1.5899, -1.3559, -1.1581, -0.7271, -0.3406, -0.0814 ] - [ -4.2763, -3.7629, -3.3043, -2.8971, -2.5371, -2.2202, -1.9422, -1.2995, -0.6598, -0.1551 ] - [ -3.2539, -2.9732, -2.6983, -2.4367, -2.1930, -1.9695, -1.7668, -1.2770, -0.7710, -0.3320 ] - [ -4.0561, -3.4060, -2.8691, -2.4265, -2.0616, -1.7602, -1.5102, -0.9784, -0.5109, -0.1769 ] - [ -3.6722, -3.2581, -2.8851, -2.5521, -2.2567, -1.9958, -1.7664, -1.2347, -0.7018, -0.2450 ] - [ -3.0348, -2.5484, -2.1500, -1.8234, -1.5550, -1.3331, -1.1484, -0.7506, -0.3892, -0.1209 ] - [ -3.4030, -2.9845, -2.6135, -2.2872, -2.0018, -1.7530, -1.5368, -1.0464, -0.5721, -0.1900 ] - [ -2.1709, -1.8470, -1.5729, -1.3418, -1.1473, -0.9835, -0.8454, -0.5447, -0.2739, -0.0839 ] - [ -2.5131, -2.1903, -1.9036, -1.6521, -1.4333, -1.2441, -1.0813, -0.7193, -0.3819, -0.1252 ] - [ -2.4511, -2.1068, -1.8101, -1.5564, -1.3404, -1.1570, -1.0015, -0.6607, -0.3453, -0.1105 ] - [ -1.7602, -1.4705, -1.2328, -1.0377, -0.8771, -0.7444, -0.6340, -0.3991, -0.1955, -0.0581 ] - [ -2.9313, -2.5163, -2.1622, -1.8605, -1.6041, -1.3864, -1.2014, -0.7944, -0.4137, -0.1266 ] - [ -1.6377, -1.3640, -1.1409, -0.9583, -0.8079, -0.6834, -0.5796, -0.3590, -0.1700, -0.0476 ] - [ -1.4299, -1.1962, -1.0077, -0.8547, -0.7294, -0.6257, -0.5390, -0.3513, -0.1809, -0.0556 ] - [ -3.6605, -3.0684, -2.5790, -2.1746, -1.8403, -1.5630, -1.3320, -0.8385, -0.4063, -0.1134 ] - [ -3.5681, -2.9860, -2.5061, -2.1105, -1.7839, -1.5131, -1.2876, -0.8065, -0.3891, -0.1104 ] - [ -3.2972, -2.7375, -2.2803, -1.9069, -1.6011, -1.3496, -1.1416, -0.7037, -0.3331, -0.0947 ] - [ -3.3183, -2.7775, -2.3335, -1.9674, -1.6640, -1.4112, -1.1997, -0.7460, -0.3504, -0.0919 ] - [ -1.9855, -1.6655, -1.4000, -1.1797, -0.9969, -0.8448, -0.7179, -0.4474, -0.2136, -0.0613 ] - [ -2.5134, -2.1604, -1.8536, -1.5896, -1.3639, -1.1716, -1.0082, -0.6507, -0.3273, -0.0988 ] - [ -1.7273, -1.4222, -1.1753, -0.9745, -0.8101, -0.6750, -0.5637, -0.3323, -0.1451, -0.0357 ] "corr_CCSD(T)/haTZ": - [ -3.3351, ~, ~, ~, -3.3143, ~, ~, ~, ~, -0.3356 ] - [ -0.5044, ~, ~, ~, -0.1786, ~, ~, ~, ~, 0.9783 ] - [ -2.0706, ~, ~, ~, -1.6679, ~, ~, ~, ~, 0.5943 ] - [ -3.3972, ~, ~, ~, -2.7381, ~, ~, ~, ~, 0.0756 ] - [ -2.3913, ~, ~, ~, -1.3550, ~, ~, ~, ~, 0.7874 ] - [ -7.6599, ~, ~, ~, -4.2836, ~, ~, ~, ~, 0.0502 ] - [ -2.4458, ~, ~, ~, -1.2833, ~, ~, ~, ~, 0.7062 ] - [ -3.7193, ~, ~, ~, -2.6020, ~, ~, ~, ~, 0.2686 ] - [ -7.6772, ~, ~, ~, -4.6886, ~, ~, ~, ~, -0.1538 ] - [ -2.8401, ~, ~, ~, -1.3060, ~, ~, ~, ~, 0.7782 ] - [ -4.2860, ~, ~, ~, -2.6042, ~, ~, ~, ~, 0.4689 ] - [ -4.1367, ~, ~, ~, -2.3057, ~, ~, ~, ~, 0.4295 ] - [ -4.9074, ~, ~, ~, -2.8518, ~, ~, ~, ~, 0.2207 ] - [ -4.6623, ~, ~, ~, -2.4919, ~, ~, ~, ~, 0.6097 ] - [ -6.0199, ~, ~, ~, -3.1266, ~, ~, ~, ~, 0.0562 ] - [ -5.5582, ~, ~, ~, -2.6182, ~, ~, ~, ~, 0.5844 ] - [ -7.6976, ~, ~, ~, -4.9263, ~, ~, ~, ~, -0.8695 ] - [ -3.9141, ~, ~, ~, -2.2645, ~, ~, ~, ~, 0.4584 ] - [ -5.2003, ~, ~, ~, -3.0646, ~, ~, ~, ~, -0.0260 ] - [ -7.7585, ~, ~, ~, -5.0691, ~, ~, ~, ~, -0.7382 ] - [ -4.6643, ~, ~, ~, -2.5496, ~, ~, ~, ~, 0.2631 ] - [ -10.9578, ~, ~, ~, -6.7598, ~, ~, ~, ~, -0.3054 ] - [ -5.5111, ~, ~, ~, -3.0297, ~, ~, ~, ~, 0.2573 ] - [ -6.2638, ~, ~, ~, -4.0262, ~, ~, ~, ~, -0.1079 ] - [ -9.7772, ~, ~, ~, -7.0939, ~, ~, ~, ~, -0.8364 ] - [ -9.8885, ~, ~, ~, -6.7343, ~, ~, ~, ~, -0.9149 ] - [ -8.0195, ~, ~, ~, -5.5490, ~, ~, ~, ~, -0.4603 ] - [ -5.8628, ~, ~, ~, -3.1480, ~, ~, ~, ~, 0.3739 ] - [ -11.3472, ~, ~, ~, -8.4909, ~, ~, ~, ~, -1.1625 ] - [ -6.2261, ~, ~, ~, -2.9070, ~, ~, ~, ~, 0.3486 ] - [ -9.0892, ~, ~, ~, -5.1976, ~, ~, ~, ~, -0.2078 ] - [ -8.4102, ~, ~, ~, -5.5948, ~, ~, ~, ~, -0.9554 ] - [ -8.4804, ~, ~, ~, -5.2335, ~, ~, ~, ~, -0.7597 ] - [ -9.8001, ~, ~, ~, -6.0654, ~, ~, ~, ~, -0.8680 ] - [ -9.8103, ~, ~, ~, -5.4211, ~, ~, ~, ~, -0.6726 ] - [ -5.5134, ~, ~, ~, -2.9168, ~, ~, ~, ~, 0.1935 ] - [ -1.5504, ~, ~, ~, -2.1865, ~, ~, ~, ~, -0.2791 ] - [ 1.6273, ~, ~, ~, -0.8998, ~, ~, ~, ~, -0.5724 ] - [ -5.0089, ~, ~, ~, -3.2484, ~, ~, ~, ~, -0.0656 ] - [ -4.9769, ~, ~, ~, -3.1493, ~, ~, ~, ~, -0.0424 ] - [ -6.0320, ~, ~, ~, -3.7049, ~, ~, ~, ~, -0.1580 ] - [ -4.7452, ~, ~, ~, -3.1064, ~, ~, ~, ~, -0.1899 ] - [ -5.5101, ~, ~, ~, -4.0784, ~, ~, ~, ~, -0.2856 ] - [ -5.1080, ~, ~, ~, -4.3692, ~, ~, ~, ~, -0.7692 ] - [ -7.5732, ~, ~, ~, -5.1562, ~, ~, ~, ~, -0.4533 ] - [ -4.0397, ~, ~, ~, -3.5351, ~, ~, ~, ~, -0.5191 ] - [ 2.5016, ~, ~, ~, 0.4267, ~, ~, ~, ~, -0.0914 ] - [ -3.6183, ~, ~, ~, -2.1422, ~, ~, ~, ~, 0.0349 ] - [ -2.8978, ~, ~, ~, -2.0635, ~, ~, ~, ~, -0.0272 ] - [ -4.7093, ~, ~, ~, -2.1878, ~, ~, ~, ~, 0.3164 ] - [ -3.9665, ~, ~, ~, -3.2660, ~, ~, ~, ~, -0.3002 ] - [ -6.0236, ~, ~, ~, -4.1771, ~, ~, ~, ~, -0.2896 ] - [ -3.6561, ~, ~, ~, -1.9997, ~, ~, ~, ~, 0.1208 ] - [ -7.3023, ~, ~, ~, -4.3183, ~, ~, ~, ~, -0.2671 ] - [ -5.5709, ~, ~, ~, -3.0723, ~, ~, ~, ~, -0.0763 ] - [ -6.3622, ~, ~, ~, -3.6351, ~, ~, ~, ~, -0.0667 ] - [ -6.1607, ~, ~, ~, -3.0026, ~, ~, ~, ~, 0.0209 ] - [ -5.4928, ~, ~, ~, -3.7436, ~, ~, ~, ~, -0.2561 ] - [ -5.5340, ~, ~, ~, -3.6497, ~, ~, ~, ~, -0.2129 ] - [ -4.8262, ~, ~, ~, -3.3111, ~, ~, ~, ~, -0.3889 ] - [ -4.4340, ~, ~, ~, -2.6177, ~, ~, ~, ~, -0.1535 ] - [ -4.3443, ~, ~, ~, -2.1959, ~, ~, ~, ~, 0.0393 ] - [ -6.9733, ~, ~, ~, -4.2640, ~, ~, ~, ~, -0.3257 ] - [ -5.4331, ~, ~, ~, -3.5873, ~, ~, ~, ~, -0.4824 ] - [ -7.3316, ~, ~, ~, -4.2643, ~, ~, ~, ~, -0.2413 ] - [ -4.6579, ~, ~, ~, -3.7091, ~, ~, ~, ~, -0.5696 ] - [ -5.6992, ~, ~, ~, -3.2216, ~, ~, ~, ~, -0.1547 ] - [ -5.6295, ~, ~, ~, -3.1224, ~, ~, ~, ~, -0.0864 ] - [ -5.9035, ~, ~, ~, -3.2415, ~, ~, ~, ~, -0.1315 ] - [ -4.9610, ~, ~, ~, -2.7617, ~, ~, ~, ~, -0.1313 ] - [ -5.3632, ~, ~, ~, -3.3609, ~, ~, ~, ~, -0.1837 ] - [ -3.7509, ~, ~, ~, -1.8870, ~, ~, ~, ~, 0.0022 ] - [ -6.2231, ~, ~, ~, -3.7411, ~, ~, ~, ~, -0.2884 ] - [ -5.8915, ~, ~, ~, -3.2226, ~, ~, ~, ~, -0.1470 ] - [ -4.8800, ~, ~, ~, -2.5561, ~, ~, ~, ~, -0.0636 ] - [ -5.8575, ~, ~, ~, -3.3189, ~, ~, ~, ~, 0.2299 ] - [ -5.0056, ~, ~, ~, -2.5123, ~, ~, ~, ~, -0.0850 ] - [ -8.2444, ~, ~, ~, -4.8996, ~, ~, ~, ~, -0.4995 ] - [ -7.3713, ~, ~, ~, -4.0325, ~, ~, ~, ~, -0.2699 ] - [ -6.1095, ~, ~, ~, -3.2092, ~, ~, ~, ~, -0.1679 ] - [ -8.3310, ~, ~, ~, -4.8414, ~, ~, ~, ~, -0.1194 ] - [ -1.6327, ~, ~, ~, -1.1827, ~, ~, ~, ~, 0.1811 ] - [ -6.4331, ~, ~, ~, -3.2512, ~, ~, ~, ~, -0.2236 ] - [ -3.8004, ~, ~, ~, -2.4377, ~, ~, ~, ~, -0.2018 ] - [ -4.8384, ~, ~, ~, -2.4223, ~, ~, ~, ~, -0.0895 ] - [ -2.9206, ~, ~, ~, -1.7267, ~, ~, ~, ~, -0.0607 ] - [ -3.2622, ~, ~, ~, -1.7463, ~, ~, ~, ~, -0.0692 ] - [ -1.8259, ~, ~, ~, -0.8844, ~, ~, ~, ~, 0.2171 ] - [ -3.2029, ~, ~, ~, -1.6268, ~, ~, ~, ~, 0.0811 ] - [ -3.1935, ~, ~, ~, -1.6129, ~, ~, ~, ~, -0.0974 ] - [ -3.9724, ~, ~, ~, -2.2331, ~, ~, ~, ~, -0.1969 ] - [ -3.3386, ~, ~, ~, -1.6545, ~, ~, ~, ~, -0.0898 ] - [ -2.5893, ~, ~, ~, -1.3230, ~, ~, ~, ~, -0.0958 ] - [ -5.9030, ~, ~, ~, -2.8765, ~, ~, ~, ~, -0.0487 ] - [ -5.8453, ~, ~, ~, -2.8439, ~, ~, ~, ~, -0.0586 ] - [ -5.3451, ~, ~, ~, -2.5604, ~, ~, ~, ~, -0.0861 ] - [ -6.7607, ~, ~, ~, -3.1404, ~, ~, ~, ~, -0.0416 ] - [ -2.7464, ~, ~, ~, -1.2820, ~, ~, ~, ~, -0.0066 ] - [ -2.2331, ~, ~, ~, -0.9560, ~, ~, ~, ~, 0.1790 ] - [ -3.4561, ~, ~, ~, -1.5591, ~, ~, ~, ~, -0.0748 ] "corr_CCSD/haTZ": - [ -3.0928, ~, ~, ~, -2.9224, ~, ~, ~, ~, -0.3473 ] - [ -0.3512, ~, ~, ~, -0.0277, ~, ~, ~, ~, 0.8573 ] - [ -1.7710, ~, ~, ~, -1.3289, ~, ~, ~, ~, 0.5161 ] - [ -2.9524, ~, ~, ~, -2.3045, ~, ~, ~, ~, 0.0403 ] - [ -2.2363, ~, ~, ~, -1.2236, ~, ~, ~, ~, 0.6228 ] - [ -6.2374, ~, ~, ~, -3.4508, ~, ~, ~, ~, 0.0535 ] - [ -1.8620, ~, ~, ~, -0.8955, ~, ~, ~, ~, 0.6286 ] - [ -2.9964, ~, ~, ~, -2.0203, ~, ~, ~, ~, 0.2555 ] - [ -6.4244, ~, ~, ~, -3.8800, ~, ~, ~, ~, -0.1323 ] - [ -2.2426, ~, ~, ~, -0.9610, ~, ~, ~, ~, 0.6825 ] - [ -3.5286, ~, ~, ~, -2.0780, ~, ~, ~, ~, 0.4120 ] - [ -3.3546, ~, ~, ~, -1.8082, ~, ~, ~, ~, 0.3890 ] - [ -3.9141, ~, ~, ~, -2.2235, ~, ~, ~, ~, 0.2096 ] - [ -3.8369, ~, ~, ~, -1.9913, ~, ~, ~, ~, 0.5311 ] - [ -5.1482, ~, ~, ~, -2.6790, ~, ~, ~, ~, 0.0062 ] - [ -4.5810, ~, ~, ~, -2.1286, ~, ~, ~, ~, 0.4668 ] - [ -6.0200, ~, ~, ~, -3.7295, ~, ~, ~, ~, -0.5635 ] - [ -3.0888, ~, ~, ~, -1.6684, ~, ~, ~, ~, 0.4745 ] - [ -4.3254, ~, ~, ~, -2.4952, ~, ~, ~, ~, -0.0161 ] - [ -6.3849, ~, ~, ~, -4.1095, ~, ~, ~, ~, -0.5854 ] - [ -3.7169, ~, ~, ~, -1.9614, ~, ~, ~, ~, 0.2577 ] - [ -9.2077, ~, ~, ~, -5.5981, ~, ~, ~, ~, -0.2558 ] - [ -4.4700, ~, ~, ~, -2.3879, ~, ~, ~, ~, 0.2522 ] - [ -5.2142, ~, ~, ~, -3.2851, ~, ~, ~, ~, -0.0838 ] - [ -8.2426, ~, ~, ~, -5.8698, ~, ~, ~, ~, -0.6990 ] - [ -8.2143, ~, ~, ~, -5.4964, ~, ~, ~, ~, -0.7298 ] - [ -6.7134, ~, ~, ~, -4.5580, ~, ~, ~, ~, -0.3798 ] - [ -5.2277, ~, ~, ~, -2.8681, ~, ~, ~, ~, 0.1897 ] - [ -9.6395, ~, ~, ~, -7.0765, ~, ~, ~, ~, -0.9804 ] - [ -4.9240, ~, ~, ~, -2.1901, ~, ~, ~, ~, 0.3611 ] - [ -7.4538, ~, ~, ~, -4.1843, ~, ~, ~, ~, -0.1489 ] - [ -7.2298, ~, ~, ~, -4.7305, ~, ~, ~, ~, -0.8124 ] - [ -7.0884, ~, ~, ~, -4.3204, ~, ~, ~, ~, -0.6419 ] - [ -8.2512, ~, ~, ~, -5.0528, ~, ~, ~, ~, -0.7372 ] - [ -8.2210, ~, ~, ~, -4.5190, ~, ~, ~, ~, -0.5734 ] - [ -4.5077, ~, ~, ~, -2.2781, ~, ~, ~, ~, 0.2276 ] - [ -1.2309, ~, ~, ~, -1.6494, ~, ~, ~, ~, -0.1620 ] - [ 1.3020, ~, ~, ~, -0.6257, ~, ~, ~, ~, -0.3504 ] - [ -4.0974, ~, ~, ~, -2.5800, ~, ~, ~, ~, -0.0225 ] - [ -4.1012, ~, ~, ~, -2.5267, ~, ~, ~, ~, -0.0148 ] - [ -4.9019, ~, ~, ~, -2.9485, ~, ~, ~, ~, -0.1046 ] - [ -3.8771, ~, ~, ~, -2.4495, ~, ~, ~, ~, -0.1072 ] - [ -4.3168, ~, ~, ~, -3.0973, ~, ~, ~, ~, -0.1486 ] - [ -4.0745, ~, ~, ~, -3.4128, ~, ~, ~, ~, -0.5654 ] - [ -5.9941, ~, ~, ~, -3.9947, ~, ~, ~, ~, -0.3055 ] - [ -3.2137, ~, ~, ~, -2.6991, ~, ~, ~, ~, -0.3136 ] - [ 2.1016, ~, ~, ~, 0.4755, ~, ~, ~, ~, 0.0842 ] - [ -2.9552, ~, ~, ~, -1.7014, ~, ~, ~, ~, 0.0444 ] - [ -2.4350, ~, ~, ~, -1.6579, ~, ~, ~, ~, -0.0050 ] - [ -3.8784, ~, ~, ~, -1.7457, ~, ~, ~, ~, 0.2730 ] - [ -3.1767, ~, ~, ~, -2.4938, ~, ~, ~, ~, -0.1732 ] - [ -4.7691, ~, ~, ~, -3.1906, ~, ~, ~, ~, -0.1552 ] - [ -3.0344, ~, ~, ~, -1.5934, ~, ~, ~, ~, 0.1201 ] - [ -6.0826, ~, ~, ~, -3.5154, ~, ~, ~, ~, -0.1938 ] - [ -4.7004, ~, ~, ~, -2.5299, ~, ~, ~, ~, -0.0489 ] - [ -5.2852, ~, ~, ~, -2.9625, ~, ~, ~, ~, -0.0146 ] - [ -5.0890, ~, ~, ~, -2.4282, ~, ~, ~, ~, 0.0439 ] - [ -4.4058, ~, ~, ~, -2.9154, ~, ~, ~, ~, -0.1530 ] - [ -4.4755, ~, ~, ~, -2.8735, ~, ~, ~, ~, -0.1334 ] - [ -3.8832, ~, ~, ~, -2.5651, ~, ~, ~, ~, -0.2414 ] - [ -3.7001, ~, ~, ~, -2.1483, ~, ~, ~, ~, -0.1215 ] - [ -3.6182, ~, ~, ~, -1.8039, ~, ~, ~, ~, 0.0338 ] - [ -5.6156, ~, ~, ~, -3.3601, ~, ~, ~, ~, -0.2238 ] - [ -4.3396, ~, ~, ~, -2.7701, ~, ~, ~, ~, -0.3085 ] - [ -6.0310, ~, ~, ~, -3.4501, ~, ~, ~, ~, -0.1800 ] - [ -3.8259, ~, ~, ~, -2.9612, ~, ~, ~, ~, -0.3939 ] - [ -4.7079, ~, ~, ~, -2.6159, ~, ~, ~, ~, -0.1163 ] - [ -4.6695, ~, ~, ~, -2.5515, ~, ~, ~, ~, -0.0659 ] - [ -4.8365, ~, ~, ~, -2.6216, ~, ~, ~, ~, -0.0987 ] - [ -4.0864, ~, ~, ~, -2.2275, ~, ~, ~, ~, -0.0885 ] - [ -4.2807, ~, ~, ~, -2.5969, ~, ~, ~, ~, -0.1010 ] - [ -3.1163, ~, ~, ~, -1.5335, ~, ~, ~, ~, 0.0074 ] - [ -4.9791, ~, ~, ~, -2.9081, ~, ~, ~, ~, -0.1844 ] - [ -4.8005, ~, ~, ~, -2.5719, ~, ~, ~, ~, -0.0999 ] - [ -4.0211, ~, ~, ~, -2.0638, ~, ~, ~, ~, -0.0412 ] - [ -4.7767, ~, ~, ~, -2.6233, ~, ~, ~, ~, 0.2257 ] - [ -4.2141, ~, ~, ~, -2.0794, ~, ~, ~, ~, -0.0675 ] - [ -6.7433, ~, ~, ~, -3.9161, ~, ~, ~, ~, -0.3638 ] - [ -6.0960, ~, ~, ~, -3.2735, ~, ~, ~, ~, -0.2040 ] - [ -5.1000, ~, ~, ~, -2.6323, ~, ~, ~, ~, -0.1304 ] - [ -6.9323, ~, ~, ~, -3.9495, ~, ~, ~, ~, -0.0741 ] - [ -1.0270, ~, ~, ~, -0.6546, ~, ~, ~, ~, 0.2657 ] - [ -5.2167, ~, ~, ~, -2.5764, ~, ~, ~, ~, -0.1498 ] - [ -3.1197, ~, ~, ~, -1.9372, ~, ~, ~, ~, -0.1260 ] - [ -3.9173, ~, ~, ~, -1.9072, ~, ~, ~, ~, -0.0503 ] - [ -2.3765, ~, ~, ~, -1.3492, ~, ~, ~, ~, -0.0173 ] - [ -2.6789, ~, ~, ~, -1.3966, ~, ~, ~, ~, -0.0435 ] - [ -1.3015, ~, ~, ~, -0.5563, ~, ~, ~, ~, 0.2214 ] - [ -2.4544, ~, ~, ~, -1.1970, ~, ~, ~, ~, 0.1009 ] - [ -2.6739, ~, ~, ~, -1.3334, ~, ~, ~, ~, -0.0781 ] - [ -3.3906, ~, ~, ~, -1.8754, ~, ~, ~, ~, -0.1561 ] - [ -2.7778, ~, ~, ~, -1.3633, ~, ~, ~, ~, -0.0718 ] - [ -2.1861, ~, ~, ~, -1.0980, ~, ~, ~, ~, -0.0746 ] - [ -4.7918, ~, ~, ~, -2.2837, ~, ~, ~, ~, -0.0243 ] - [ -4.7608, ~, ~, ~, -2.2714, ~, ~, ~, ~, -0.0360 ] - [ -4.3524, ~, ~, ~, -2.0427, ~, ~, ~, ~, -0.0575 ] - [ -5.5661, ~, ~, ~, -2.5400, ~, ~, ~, ~, -0.0193 ] - [ -2.2137, ~, ~, ~, -1.0005, ~, ~, ~, ~, 0.0065 ] - [ -1.6331, ~, ~, ~, -0.6180, ~, ~, ~, ~, 0.1851 ] - [ -2.9282, ~, ~, ~, -1.2996, ~, ~, ~, ~, -0.0603 ] "corr_CCSD_os/haTZ": - [ -0.4872, ~, ~, ~, -1.0168, ~, ~, ~, ~, -0.2616 ] - [ 2.6390, ~, ~, ~, 1.8101, ~, ~, ~, ~, 0.9276 ] - [ 1.6061, ~, ~, ~, 0.9344, ~, ~, ~, ~, 0.6451 ] - [ 0.6281, ~, ~, ~, 0.0533, ~, ~, ~, ~, 0.1556 ] - [ 0.6813, ~, ~, ~, 0.5263, ~, ~, ~, ~, 0.6743 ] - [ -1.5086, ~, ~, ~, -0.8670, ~, ~, ~, ~, 0.2093 ] - [ 1.7094, ~, ~, ~, 1.2344, ~, ~, ~, ~, 0.7635 ] - [ 0.9602, ~, ~, ~, 0.5198, ~, ~, ~, ~, 0.4363 ] - [ -1.7459, ~, ~, ~, -1.1125, ~, ~, ~, ~, 0.0813 ] - [ 1.1876, ~, ~, ~, 0.9585, ~, ~, ~, ~, 0.7516 ] - [ 0.4608, ~, ~, ~, 0.3153, ~, ~, ~, ~, 0.5150 ] - [ 0.3975, ~, ~, ~, 0.3549, ~, ~, ~, ~, 0.5096 ] - [ 0.0445, ~, ~, ~, 0.0347, ~, ~, ~, ~, 0.3660 ] - [ 0.0061, ~, ~, ~, 0.3391, ~, ~, ~, ~, 0.6396 ] - [ -1.8174, ~, ~, ~, -0.9990, ~, ~, ~, ~, -0.0126 ] - [ -0.2927, ~, ~, ~, 0.0372, ~, ~, ~, ~, 0.5203 ] - [ -2.3378, ~, ~, ~, -1.5587, ~, ~, ~, ~, -0.2552 ] - [ 0.4715, ~, ~, ~, 0.4828, ~, ~, ~, ~, 0.6044 ] - [ -0.9382, ~, ~, ~, -0.5627, ~, ~, ~, ~, 0.0705 ] - [ -1.9555, ~, ~, ~, -1.3719, ~, ~, ~, ~, -0.2421 ] - [ -0.1280, ~, ~, ~, 0.0773, ~, ~, ~, ~, 0.3962 ] - [ -2.9853, ~, ~, ~, -1.8126, ~, ~, ~, ~, 0.0387 ] - [ -0.5391, ~, ~, ~, -0.1727, ~, ~, ~, ~, 0.3921 ] - [ -1.0413, ~, ~, ~, -0.7911, ~, ~, ~, ~, 0.0338 ] - [ -2.2278, ~, ~, ~, -1.8973, ~, ~, ~, ~, -0.3312 ] - [ -2.6202, ~, ~, ~, -1.9733, ~, ~, ~, ~, -0.3225 ] - [ -1.5993, ~, ~, ~, -1.3190, ~, ~, ~, ~, -0.1422 ] - [ -1.3168, ~, ~, ~, -0.7786, ~, ~, ~, ~, 0.1388 ] - [ -2.8327, ~, ~, ~, -2.4425, ~, ~, ~, ~, -0.4953 ] - [ -0.6802, ~, ~, ~, 0.0409, ~, ~, ~, ~, 0.4736 ] - [ -1.2569, ~, ~, ~, -0.5621, ~, ~, ~, ~, 0.1337 ] - [ -3.2902, ~, ~, ~, -2.3115, ~, ~, ~, ~, -0.5788 ] - [ -3.0309, ~, ~, ~, -1.9712, ~, ~, ~, ~, -0.4280 ] - [ -3.6801, ~, ~, ~, -2.4206, ~, ~, ~, ~, -0.5084 ] - [ -3.9496, ~, ~, ~, -2.2823, ~, ~, ~, ~, -0.4003 ] - [ 0.0051, ~, ~, ~, 0.1670, ~, ~, ~, ~, 0.3849 ] - [ 2.1444, ~, ~, ~, 0.9290, ~, ~, ~, ~, 0.2000 ] - [ 4.0387, ~, ~, ~, 1.9174, ~, ~, ~, ~, 0.1982 ] - [ -0.0435, ~, ~, ~, -0.1225, ~, ~, ~, ~, 0.1805 ] - [ -0.1900, ~, ~, ~, -0.2006, ~, ~, ~, ~, 0.1619 ] - [ -1.0992, ~, ~, ~, -0.7460, ~, ~, ~, ~, 0.0591 ] - [ -0.1480, ~, ~, ~, -0.1914, ~, ~, ~, ~, 0.1225 ] - [ 0.7196, ~, ~, ~, 0.2471, ~, ~, ~, ~, 0.2753 ] - [ 0.6129, ~, ~, ~, -0.0128, ~, ~, ~, ~, 0.0163 ] - [ -1.1657, ~, ~, ~, -0.9053, ~, ~, ~, ~, 0.0517 ] - [ 0.5675, ~, ~, ~, 0.0599, ~, ~, ~, ~, 0.1819 ] - [ 5.5036, ~, ~, ~, 3.4646, ~, ~, ~, ~, 0.7361 ] - [ -0.4727, ~, ~, ~, -0.3009, ~, ~, ~, ~, 0.1252 ] - [ 0.2730, ~, ~, ~, 0.0033, ~, ~, ~, ~, 0.1116 ] - [ -0.1488, ~, ~, ~, 0.0873, ~, ~, ~, ~, 0.3068 ] - [ 0.7432, ~, ~, ~, 0.2849, ~, ~, ~, ~, 0.1412 ] - [ -0.2190, ~, ~, ~, -0.1437, ~, ~, ~, ~, 0.2212 ] - [ -0.2452, ~, ~, ~, -0.0237, ~, ~, ~, ~, 0.1977 ] - [ -1.8304, ~, ~, ~, -1.0111, ~, ~, ~, ~, -0.0249 ] - [ -1.4102, ~, ~, ~, -0.6855, ~, ~, ~, ~, 0.0406 ] - [ -0.6393, ~, ~, ~, -0.2865, ~, ~, ~, ~, 0.1907 ] - [ -1.1195, ~, ~, ~, -0.4843, ~, ~, ~, ~, 0.1340 ] - [ 0.0546, ~, ~, ~, -0.0933, ~, ~, ~, ~, 0.1891 ] - [ -0.1497, ~, ~, ~, -0.1987, ~, ~, ~, ~, 0.1694 ] - [ -0.0166, ~, ~, ~, -0.1226, ~, ~, ~, ~, 0.1192 ] - [ -0.7892, ~, ~, ~, -0.5278, ~, ~, ~, ~, -0.0094 ] - [ -0.8199, ~, ~, ~, -0.4085, ~, ~, ~, ~, 0.0844 ] - [ -0.9918, ~, ~, ~, -0.6556, ~, ~, ~, ~, 0.0483 ] - [ -0.7758, ~, ~, ~, -0.5617, ~, ~, ~, ~, 0.0109 ] - [ -1.6211, ~, ~, ~, -0.9947, ~, ~, ~, ~, -0.0065 ] - [ 1.1258, ~, ~, ~, 0.3972, ~, ~, ~, ~, 0.0370 ] - [ -1.1408, ~, ~, ~, -0.6877, ~, ~, ~, ~, 0.0122 ] - [ -1.2322, ~, ~, ~, -0.7043, ~, ~, ~, ~, 0.0379 ] - [ -1.5600, ~, ~, ~, -0.8953, ~, ~, ~, ~, -0.0033 ] - [ -0.9652, ~, ~, ~, -0.5463, ~, ~, ~, ~, 0.0318 ] - [ -0.2919, ~, ~, ~, -0.1642, ~, ~, ~, ~, 0.1478 ] - [ -0.7217, ~, ~, ~, -0.3185, ~, ~, ~, ~, 0.0566 ] - [ -1.1129, ~, ~, ~, -0.6089, ~, ~, ~, ~, 0.0460 ] - [ -1.2301, ~, ~, ~, -0.6483, ~, ~, ~, ~, 0.0238 ] - [ -1.0430, ~, ~, ~, -0.5119, ~, ~, ~, ~, 0.0378 ] - [ -0.7186, ~, ~, ~, -0.2345, ~, ~, ~, ~, 0.3664 ] - [ -1.5443, ~, ~, ~, -0.7373, ~, ~, ~, ~, -0.0172 ] - [ -2.5364, ~, ~, ~, -1.4427, ~, ~, ~, ~, -0.1373 ] - [ -2.2326, ~, ~, ~, -1.1940, ~, ~, ~, ~, -0.0785 ] - [ -1.8852, ~, ~, ~, -0.9628, ~, ~, ~, ~, -0.0512 ] - [ -2.3760, ~, ~, ~, -1.2730, ~, ~, ~, ~, 0.0825 ] - [ 2.5498, ~, ~, ~, 1.7260, ~, ~, ~, ~, 0.5988 ] - [ -0.7764, ~, ~, ~, -0.3589, ~, ~, ~, ~, 0.0269 ] - [ 0.9387, ~, ~, ~, 0.5353, ~, ~, ~, ~, 0.1292 ] - [ -0.5423, ~, ~, ~, -0.2176, ~, ~, ~, ~, 0.0752 ] - [ 1.3423, ~, ~, ~, 0.8196, ~, ~, ~, ~, 0.1751 ] - [ -0.2860, ~, ~, ~, -0.1650, ~, ~, ~, ~, 0.0417 ] - [ 1.4431, ~, ~, ~, 0.9870, ~, ~, ~, ~, 0.3462 ] - [ 0.2178, ~, ~, ~, 0.2435, ~, ~, ~, ~, 0.2137 ] - [ -0.7548, ~, ~, ~, -0.3999, ~, ~, ~, ~, -0.0193 ] - [ -0.1851, ~, ~, ~, -0.1358, ~, ~, ~, ~, -0.0268 ] - [ -0.9948, ~, ~, ~, -0.5088, ~, ~, ~, ~, -0.0231 ] - [ -0.5869, ~, ~, ~, -0.3105, ~, ~, ~, ~, -0.0186 ] - [ -0.7739, ~, ~, ~, -0.3111, ~, ~, ~, ~, 0.0938 ] - [ -0.8727, ~, ~, ~, -0.3777, ~, ~, ~, ~, 0.0769 ] - [ -0.7632, ~, ~, ~, -0.3461, ~, ~, ~, ~, 0.0371 ] - [ -1.9180, ~, ~, ~, -0.7569, ~, ~, ~, ~, 0.0769 ] - [ -0.0795, ~, ~, ~, 0.0500, ~, ~, ~, ~, 0.0680 ] - [ 1.0680, ~, ~, ~, 0.8354, ~, ~, ~, ~, 0.2826 ] - [ -1.0897, ~, ~, ~, -0.4611, ~, ~, ~, ~, -0.0244 ] "corr_CCSD_ss/haTZ": - [ -2.6056, ~, ~, ~, -1.9057, ~, ~, ~, ~, -0.0857 ] - [ -2.9903, ~, ~, ~, -1.8378, ~, ~, ~, ~, -0.0702 ] - [ -3.3770, ~, ~, ~, -2.2633, ~, ~, ~, ~, -0.1290 ] - [ -3.5806, ~, ~, ~, -2.3578, ~, ~, ~, ~, -0.1152 ] - [ -2.9175, ~, ~, ~, -1.7499, ~, ~, ~, ~, -0.0515 ] - [ -4.7288, ~, ~, ~, -2.5838, ~, ~, ~, ~, -0.1558 ] - [ -3.5713, ~, ~, ~, -2.1298, ~, ~, ~, ~, -0.1349 ] - [ -3.9566, ~, ~, ~, -2.5402, ~, ~, ~, ~, -0.1808 ] - [ -4.6785, ~, ~, ~, -2.7676, ~, ~, ~, ~, -0.2136 ] - [ -3.4303, ~, ~, ~, -1.9195, ~, ~, ~, ~, -0.0690 ] - [ -3.9895, ~, ~, ~, -2.3933, ~, ~, ~, ~, -0.1030 ] - [ -3.7522, ~, ~, ~, -2.1630, ~, ~, ~, ~, -0.1206 ] - [ -3.9586, ~, ~, ~, -2.2583, ~, ~, ~, ~, -0.1564 ] - [ -3.8431, ~, ~, ~, -2.3304, ~, ~, ~, ~, -0.1084 ] - [ -3.3308, ~, ~, ~, -1.6800, ~, ~, ~, ~, 0.0188 ] - [ -4.2883, ~, ~, ~, -2.1659, ~, ~, ~, ~, -0.0535 ] - [ -3.6823, ~, ~, ~, -2.1708, ~, ~, ~, ~, -0.3083 ] - [ -3.5603, ~, ~, ~, -2.1511, ~, ~, ~, ~, -0.1299 ] - [ -3.3873, ~, ~, ~, -1.9324, ~, ~, ~, ~, -0.0865 ] - [ -4.4294, ~, ~, ~, -2.7376, ~, ~, ~, ~, -0.3433 ] - [ -3.5889, ~, ~, ~, -2.0386, ~, ~, ~, ~, -0.1385 ] - [ -6.2224, ~, ~, ~, -3.7856, ~, ~, ~, ~, -0.2945 ] - [ -3.9309, ~, ~, ~, -2.2153, ~, ~, ~, ~, -0.1399 ] - [ -4.1729, ~, ~, ~, -2.4940, ~, ~, ~, ~, -0.1176 ] - [ -6.0148, ~, ~, ~, -3.9725, ~, ~, ~, ~, -0.3678 ] - [ -5.5941, ~, ~, ~, -3.5231, ~, ~, ~, ~, -0.4073 ] - [ -5.1141, ~, ~, ~, -3.2390, ~, ~, ~, ~, -0.2376 ] - [ -3.9110, ~, ~, ~, -2.0895, ~, ~, ~, ~, 0.0510 ] - [ -6.8069, ~, ~, ~, -4.6341, ~, ~, ~, ~, -0.4851 ] - [ -4.2438, ~, ~, ~, -2.2310, ~, ~, ~, ~, -0.1124 ] - [ -6.1970, ~, ~, ~, -3.6222, ~, ~, ~, ~, -0.2826 ] - [ -3.9396, ~, ~, ~, -2.4190, ~, ~, ~, ~, -0.2336 ] - [ -4.0575, ~, ~, ~, -2.3492, ~, ~, ~, ~, -0.2139 ] - [ -4.5710, ~, ~, ~, -2.6322, ~, ~, ~, ~, -0.2288 ] - [ -4.2714, ~, ~, ~, -2.2367, ~, ~, ~, ~, -0.1732 ] - [ -4.5128, ~, ~, ~, -2.4450, ~, ~, ~, ~, -0.1572 ] - [ -3.3753, ~, ~, ~, -2.5784, ~, ~, ~, ~, -0.3620 ] - [ -2.7367, ~, ~, ~, -2.5431, ~, ~, ~, ~, -0.5487 ] - [ -4.0540, ~, ~, ~, -2.4575, ~, ~, ~, ~, -0.2030 ] - [ -3.9112, ~, ~, ~, -2.3261, ~, ~, ~, ~, -0.1767 ] - [ -3.8028, ~, ~, ~, -2.2025, ~, ~, ~, ~, -0.1637 ] - [ -3.7291, ~, ~, ~, -2.2581, ~, ~, ~, ~, -0.2297 ] - [ -5.0364, ~, ~, ~, -3.3444, ~, ~, ~, ~, -0.4239 ] - [ -4.6874, ~, ~, ~, -3.4000, ~, ~, ~, ~, -0.5818 ] - [ -4.8284, ~, ~, ~, -3.0895, ~, ~, ~, ~, -0.3571 ] - [ -3.7812, ~, ~, ~, -2.7590, ~, ~, ~, ~, -0.4955 ] - [ -3.4020, ~, ~, ~, -2.9891, ~, ~, ~, ~, -0.6519 ] - [ -2.4825, ~, ~, ~, -1.4004, ~, ~, ~, ~, -0.0809 ] - [ -2.7081, ~, ~, ~, -1.6611, ~, ~, ~, ~, -0.1167 ] - [ -3.7296, ~, ~, ~, -1.8330, ~, ~, ~, ~, -0.0338 ] - [ -3.9199, ~, ~, ~, -2.7787, ~, ~, ~, ~, -0.3144 ] - [ -4.5502, ~, ~, ~, -3.0469, ~, ~, ~, ~, -0.3764 ] - [ -2.7892, ~, ~, ~, -1.5697, ~, ~, ~, ~, -0.0776 ] - [ -4.2522, ~, ~, ~, -2.5043, ~, ~, ~, ~, -0.1689 ] - [ -3.2902, ~, ~, ~, -1.8444, ~, ~, ~, ~, -0.0895 ] - [ -4.6460, ~, ~, ~, -2.6760, ~, ~, ~, ~, -0.2053 ] - [ -3.9695, ~, ~, ~, -1.9439, ~, ~, ~, ~, -0.0901 ] - [ -4.4604, ~, ~, ~, -2.8221, ~, ~, ~, ~, -0.3421 ] - [ -4.3258, ~, ~, ~, -2.6748, ~, ~, ~, ~, -0.3028 ] - [ -3.8666, ~, ~, ~, -2.4425, ~, ~, ~, ~, -0.3606 ] - [ -2.9109, ~, ~, ~, -1.6205, ~, ~, ~, ~, -0.1120 ] - [ -2.7983, ~, ~, ~, -1.3954, ~, ~, ~, ~, -0.0507 ] - [ -4.6238, ~, ~, ~, -2.7045, ~, ~, ~, ~, -0.2721 ] - [ -3.5638, ~, ~, ~, -2.2084, ~, ~, ~, ~, -0.3194 ] - [ -4.4099, ~, ~, ~, -2.4554, ~, ~, ~, ~, -0.1735 ] - [ -4.9518, ~, ~, ~, -3.3584, ~, ~, ~, ~, -0.4309 ] - [ -3.5671, ~, ~, ~, -1.9282, ~, ~, ~, ~, -0.1284 ] - [ -3.4372, ~, ~, ~, -1.8472, ~, ~, ~, ~, -0.1039 ] - [ -3.2766, ~, ~, ~, -1.7263, ~, ~, ~, ~, -0.0955 ] - [ -3.1211, ~, ~, ~, -1.6812, ~, ~, ~, ~, -0.1202 ] - [ -3.9888, ~, ~, ~, -2.4326, ~, ~, ~, ~, -0.2488 ] - [ -2.3947, ~, ~, ~, -1.2150, ~, ~, ~, ~, -0.0493 ] - [ -3.8662, ~, ~, ~, -2.2992, ~, ~, ~, ~, -0.2304 ] - [ -3.5704, ~, ~, ~, -1.9236, ~, ~, ~, ~, -0.1237 ] - [ -2.9780, ~, ~, ~, -1.5519, ~, ~, ~, ~, -0.0790 ] - [ -4.0581, ~, ~, ~, -2.3888, ~, ~, ~, ~, -0.1407 ] - [ -2.6698, ~, ~, ~, -1.3421, ~, ~, ~, ~, -0.0503 ] - [ -4.2069, ~, ~, ~, -2.4734, ~, ~, ~, ~, -0.2266 ] - [ -3.8633, ~, ~, ~, -2.0795, ~, ~, ~, ~, -0.1255 ] - [ -3.2148, ~, ~, ~, -1.6696, ~, ~, ~, ~, -0.0792 ] - [ -4.5563, ~, ~, ~, -2.6765, ~, ~, ~, ~, -0.1565 ] - [ -3.5767, ~, ~, ~, -2.3806, ~, ~, ~, ~, -0.3331 ] - [ -4.4402, ~, ~, ~, -2.2176, ~, ~, ~, ~, -0.1768 ] - [ -4.0584, ~, ~, ~, -2.4725, ~, ~, ~, ~, -0.2552 ] - [ -3.3750, ~, ~, ~, -1.6896, ~, ~, ~, ~, -0.1254 ] - [ -3.7188, ~, ~, ~, -2.1688, ~, ~, ~, ~, -0.1925 ] - [ -2.3929, ~, ~, ~, -1.2316, ~, ~, ~, ~, -0.0852 ] - [ -2.7445, ~, ~, ~, -1.5433, ~, ~, ~, ~, -0.1248 ] - [ -2.6722, ~, ~, ~, -1.4406, ~, ~, ~, ~, -0.1128 ] - [ -1.9190, ~, ~, ~, -0.9335, ~, ~, ~, ~, -0.0588 ] - [ -3.2055, ~, ~, ~, -1.7396, ~, ~, ~, ~, -0.1292 ] - [ -1.7830, ~, ~, ~, -0.8545, ~, ~, ~, ~, -0.0487 ] - [ -1.5992, ~, ~, ~, -0.7875, ~, ~, ~, ~, -0.0560 ] - [ -4.0179, ~, ~, ~, -1.9726, ~, ~, ~, ~, -0.1181 ] - [ -3.8881, ~, ~, ~, -1.8937, ~, ~, ~, ~, -0.1129 ] - [ -3.5892, ~, ~, ~, -1.6966, ~, ~, ~, ~, -0.0946 ] - [ -3.6481, ~, ~, ~, -1.7832, ~, ~, ~, ~, -0.0962 ] - [ -2.1342, ~, ~, ~, -1.0505, ~, ~, ~, ~, -0.0616 ] - [ -2.7011, ~, ~, ~, -1.4534, ~, ~, ~, ~, -0.0975 ] - [ -1.8385, ~, ~, ~, -0.8385, ~, ~, ~, ~, -0.0359 ] # DFT results (without dispersion correction), from the original paper # RI-DFT in Orca with default setup provided by Cuby "BLYP/def2-QZVP": - [ -9.412, -14.835, -18.102, -19.863, -20.576, -20.564, -20.062, -17.081, -11.398, -4.583 ] - [ -17.220, -21.581, -24.229, -25.654, -26.213, -26.164, -25.699, -23.019, -17.786, -10.660 ] - [ -26.011, -30.874, -33.848, -35.468, -36.116, -36.073, -35.545, -32.390, -25.903, -16.339 ] - [ -15.680, -20.414, -23.312, -24.904, -25.566, -25.573, -25.125, -22.353, -16.796, -9.300 ] - [ -15.691, -19.480, -21.799, -23.069, -23.598, -23.610, -23.267, -21.139, -16.853, -10.754 ] - [ -7.504, -11.604, -14.102, -15.461, -16.025, -16.046, -15.711, -13.727, -10.157, -5.967 ] - [ -12.226, -16.208, -18.638, -19.970, -20.529, -20.554, -20.217, -18.113, -14.007, -8.550 ] - [ -18.011, -22.578, -25.386, -26.938, -27.599, -27.631, -27.228, -24.649, -19.400, -12.033 ] - [ -4.268, -8.250, -10.754, -12.213, -12.941, -13.166, -13.049, -11.665, -8.760, -5.072 ] - [ -10.439, -14.157, -16.433, -17.691, -18.236, -18.291, -18.016, -16.213, -12.692, -8.019 ] - [ -16.277, -20.618, -23.305, -24.810, -25.475, -25.551, -25.221, -22.957, -18.299, -11.728 ] - [ -10.057, -13.929, -16.313, -17.642, -18.231, -18.308, -18.038, -16.191, -12.528, -7.653 ] - [ -7.138, -10.638, -12.793, -14.002, -14.554, -14.656, -14.456, -12.969, -10.057, -6.305 ] - [ -18.977, -22.350, -24.448, -25.626, -26.144, -26.190, -25.899, -23.904, -19.465, -12.387 ] - [ -2.534, -6.070, -8.338, -9.673, -10.336, -10.532, -10.408, -9.072, -6.386, -3.253 ] - [ -7.664, -12.604, -15.545, -17.125, -17.790, -17.856, -17.541, -15.560, -11.953, -7.505 ] - [ -12.443, -16.093, -18.245, -19.344, -19.709, -19.575, -19.109, -16.780, -12.649, -7.565 ] - [ -23.069, -27.548, -30.243, -31.658, -32.161, -32.022, -31.439, -28.313, -22.285, -14.021 ] - [ -9.800, -13.123, -15.158, -16.277, -16.749, -16.770, -16.486, -14.704, -11.192, -6.483 ] - [ -6.166, -9.309, -11.312, -12.501, -13.112, -13.317, -13.239, -12.087, -9.334, -5.052 ] - [ -13.134, -16.893, -19.159, -20.366, -20.833, -20.789, -20.402, -18.237, -14.189, -8.963 ] - [ -6.494, -11.238, -14.273, -16.073, -16.989, -17.283, -17.151, -15.400, -11.548, -6.525 ] - [ -13.414, -17.202, -19.513, -20.773, -21.293, -21.300, -20.960, -18.902, -14.928, -9.637 ] - [ -11.343, -15.154, -17.517, -18.840, -19.421, -19.480, -19.177, -17.142, -13.013, -7.424 ] - [ -10.978, -15.622, -18.600, -20.378, -21.286, -21.563, -21.391, -19.428, -14.869, -8.231 ] - [ -5.700, -9.746, -12.354, -13.925, -14.748, -15.039, -14.966, -13.586, -10.279, -5.467 ] - [ -11.660, -15.904, -18.587, -20.143, -20.883, -21.043, -20.798, -18.764, -14.337, -8.080 ] - [ -3.621, -7.241, -9.523, -10.853, -11.512, -11.701, -11.571, -10.215, -7.388, -3.898 ] - [ -9.642, -14.671, -17.926, -19.913, -20.979, -21.369, -21.277, -19.416, -14.834, -7.999 ] - [ -14.691, -18.324, -20.611, -21.886, -22.417, -22.414, -22.037, -19.763, -15.359, -9.595 ] - [ -12.700, -17.134, -20.025, -21.740, -22.577, -22.775, -22.517, -20.233, -15.221, -8.307 ] - [ -21.629, -25.828, -28.355, -29.674, -30.126, -29.965, -29.379, -26.292, -20.352, -12.246 ] - [ -13.809, -17.457, -19.653, -20.815, -21.247, -21.174, -20.758, -18.490, -14.239, -8.742 ] - [ -14.155, -17.854, -20.115, -21.345, -21.843, -21.830, -21.467, -19.307, -15.105, -9.484 ] - [ -12.592, -15.870, -17.926, -19.064, -19.529, -19.511, -19.155, -17.055, -13.041, -7.891 ] - [ -19.928, -24.836, -27.816, -29.436, -30.108, -30.130, -29.716, -27.167, -22.153, -15.249 ] - [ -17.251, -22.377, -25.493, -27.201, -27.922, -27.955, -27.512, -24.680, -18.846, -10.505 ] - [ -26.854, -33.263, -37.134, -39.241, -40.113, -40.125, -39.540, -35.845, -28.035, -16.186 ] - [ -10.783, -14.764, -17.195, -18.538, -19.120, -19.178, -18.880, -16.917, -13.007, -7.663 ] - [ -8.874, -12.688, -15.020, -16.313, -16.883, -16.958, -16.697, -14.912, -11.371, -6.639 ] - [ -7.972, -11.361, -13.411, -14.528, -15.002, -15.034, -14.772, -13.146, -10.014, -5.883 ] - [ -12.295, -15.926, -18.151, -19.387, -19.931, -19.998, -19.739, -17.960, -14.278, -8.795 ] - [ -18.474, -23.651, -26.830, -28.594, -29.360, -29.427, -29.012, -26.250, -20.534, -12.327 ] - [ -14.570, -19.085, -21.844, -23.367, -24.022, -24.073, -23.711, -21.334, -16.473, -9.656 ] - [ -14.257, -18.403, -20.941, -22.339, -22.932, -22.964, -22.613, -20.373, -15.853, -9.498 ] - [ -20.721, -24.733, -27.197, -28.565, -29.157, -29.203, -28.867, -26.626, -21.794, -14.084 ] - [ -31.435, -37.437, -41.059, -43.025, -43.834, -43.833, -43.268, -39.732, -32.217, -20.567 ] - [ -7.474, -10.275, -11.939, -12.817, -13.158, -13.137, -12.878, -11.434, -8.766, -5.303 ] - [ -10.928, -14.442, -16.553, -17.683, -18.132, -18.117, -17.790, -15.884, -12.206, -7.159 ] - [ -8.369, -12.526, -15.019, -16.359, -16.914, -16.945, -16.633, -14.736, -11.187, -6.619 ] - [ -19.697, -24.882, -28.000, -29.661, -30.299, -30.219, -29.646, -26.370, -19.846, -10.704 ] - [ -19.143, -23.589, -26.278, -27.723, -28.289, -28.240, -27.766, -25.010, -19.476, -11.481 ] - [ -9.979, -13.241, -15.185, -16.205, -16.585, -16.525, -16.172, -14.251, -10.668, -6.019 ] - [ -12.638, -15.967, -17.966, -19.021, -19.409, -19.335, -18.944, -16.805, -12.675, -7.061 ] - [ -11.420, -14.455, -16.265, -17.207, -17.540, -17.451, -17.077, -15.098, -11.354, -6.349 ] - [ -19.251, -22.973, -25.268, -26.539, -27.080, -27.109, -26.787, -24.716, -20.606, -18.192 ] - [ -9.991, -13.781, -16.076, -17.339, -17.901, -17.993, -17.776, -16.254, -13.309, -9.869 ] - [ -14.517, -18.541, -21.039, -22.449, -23.088, -23.187, -22.915, -20.915, -16.695, -10.470 ] - [ -12.044, -15.922, -18.333, -19.699, -20.328, -20.443, -20.209, -18.399, -14.590, -9.091 ] - [ -16.054, -19.619, -21.840, -23.103, -23.691, -23.804, -23.584, -21.850, -17.985, -11.736 ] - [ -2.759, -5.314, -6.869, -7.735, -8.129, -8.208, -8.079, -7.109, -5.246, -2.957 ] - [ -2.865, -5.381, -6.914, -7.774, -8.177, -8.275, -8.172, -7.306, -5.573, -3.327 ] - [ -8.298, -12.193, -14.602, -15.961, -16.583, -16.700, -16.476, -14.782, -11.343, -6.690 ] - [ -14.311, -17.398, -19.306, -20.376, -20.856, -20.922, -20.701, -19.113, -15.631, -9.993 ] - [ -3.999, -7.183, -9.180, -10.339, -10.916, -11.098, -11.017, -9.949, -7.632, -4.458 ] - [ -18.869, -22.743, -25.101, -26.377, -26.882, -26.841, -26.419, -23.934, -18.872, -11.419 ] - [ -3.422, -6.364, -8.166, -9.184, -9.664, -9.779, -9.655, -8.592, -6.452, -3.679 ] - [ -2.921, -5.652, -7.353, -8.336, -8.824, -8.979, -8.914, -8.049, -6.202, -3.710 ] - [ -3.099, -5.612, -7.154, -8.024, -8.434, -8.538, -8.440, -7.554, -5.774, -3.426 ] - [ -6.212, -8.727, -10.292, -11.195, -11.636, -11.759, -11.666, -10.713, -8.577, -5.206 ] - [ -14.238, -18.073, -20.403, -21.660, -22.157, -22.123, -21.727, -19.426, -14.927, -8.788 ] - [ -3.862, -6.224, -7.629, -8.372, -8.665, -8.657, -8.454, -7.307, -5.245, -2.831 ] - [ -11.037, -14.448, -16.515, -17.629, -18.075, -18.057, -17.725, -15.776, -11.984, -6.839 ] - [ -5.091, -7.852, -9.527, -10.438, -10.820, -10.841, -10.622, -9.282, -6.779, -3.662 ] - [ -4.207, -6.741, -8.271, -9.100, -9.446, -9.465, -9.270, -8.080, -5.886, -3.214 ] - [ -15.464, -19.211, -21.507, -22.764, -23.285, -23.288, -22.936, -20.773, -16.436, -10.265 ] - [ -4.653, -6.859, -8.176, -8.869, -9.134, -9.111, -8.896, -7.716, -5.580, -3.005 ] - [ -11.863, -15.000, -16.906, -17.933, -18.337, -18.306, -17.976, -16.057, -12.262, -6.993 ] - [ -5.934, -8.551, -10.141, -11.006, -11.363, -11.370, -11.144, -9.770, -7.146, -3.822 ] - [ -4.987, -7.386, -8.836, -9.618, -9.936, -9.939, -9.730, -8.495, -6.185, -3.333 ] - [ -16.553, -20.033, -22.169, -23.337, -23.814, -23.801, -23.449, -21.312, -16.933, -10.504 ] - [ -16.038, -19.557, -21.716, -22.904, -23.401, -23.409, -23.079, -21.026, -16.902, -11.502 ] - [ -3.119, -7.021, -9.364, -10.654, -11.252, -11.392, -11.245, -10.049, -7.856, -7.792 ] - [ -11.984, -14.926, -16.739, -17.738, -18.151, -18.152, -17.866, -16.108, -12.600, -8.266 ] - [ -2.422, -5.731, -7.741, -8.870, -9.411, -9.563, -9.464, -8.445, -6.350, -3.425 ] - [ -8.787, -11.450, -13.071, -13.944, -14.289, -14.265, -13.991, -12.417, -9.419, -5.816 ] - [ -1.620, -3.741, -5.017, -5.712, -6.015, -6.060, -5.936, -5.111, -3.582, -1.690 ] - [ -5.769, -8.508, -10.174, -11.083, -11.468, -11.493, -11.279, -9.943, -7.389, -4.086 ] - [ -4.434, -6.764, -8.163, -8.917, -9.230, -9.245, -9.066, -7.977, -5.934, -3.295 ] - [ 0.774, -0.749, -1.670, -2.193, -2.450, -2.536, -2.515, -2.162, -1.467, -0.693 ] - [ -5.232, -7.255, -8.468, -9.114, -9.364, -9.345, -9.149, -8.051, -6.013, -3.535 ] - [ 0.744, -0.594, -1.405, -1.861, -2.086, -2.163, -2.145, -1.843, -1.254, -0.573 ] - [ -1.015, -2.434, -3.304, -3.800, -4.045, -4.123, -4.090, -3.671, -2.746, -1.272 ] - [ 0.006, -3.934, -6.303, -7.619, -8.239, -8.404, -8.288, -7.181, -5.076, -2.616 ] - [ 1.082, -2.739, -5.038, -6.325, -6.943, -7.128, -7.048, -6.098, -4.275, -2.184 ] - [ 1.717, -1.597, -3.572, -4.666, -5.184, -5.340, -5.273, -4.500, -3.070, -1.496 ] - [ -1.019, -3.668, -5.305, -6.239, -6.693, -6.828, -6.752, -5.928, -4.257, -2.167 ] - [ -0.620, -2.560, -3.713, -4.336, -4.606, -4.642, -4.532, -3.802, -2.496, -1.132 ] - [ -5.596, -8.321, -9.951, -10.817, -11.155, -11.139, -10.888, -9.461, -6.809, -3.492 ] - [ 0.121, -1.341, -2.206, -2.667, -2.862, -2.885, -2.801, -2.288, -1.474, -0.592 ] "B3LYP/def2-QZVP": - [ -11.466, -16.538, -19.497, -20.993, -21.478, -21.276, -20.615, -17.315, -11.435, -4.643 ] - [ -18.778, -22.899, -25.341, -26.592, -27.003, -26.830, -26.259, -23.357, -17.946, -10.774 ] - [ -27.785, -32.372, -35.108, -36.523, -36.997, -36.806, -36.153, -32.732, -26.042, -16.443 ] - [ -17.682, -22.125, -24.772, -26.150, -26.630, -26.484, -25.907, -22.862, -17.086, -9.494 ] - [ -17.154, -20.712, -22.834, -23.939, -24.328, -24.222, -23.781, -21.448, -17.015, -10.916 ] - [ -8.181, -12.205, -14.618, -15.893, -16.381, -16.337, -15.948, -13.852, -10.219, -6.035 ] - [ -13.799, -17.574, -19.825, -21.003, -21.431, -21.343, -20.910, -18.595, -14.303, -8.735 ] - [ -19.946, -24.255, -26.837, -28.195, -28.687, -28.575, -28.049, -25.198, -19.707, -12.196 ] - [ -6.264, -10.009, -12.309, -13.592, -14.168, -14.262, -14.031, -12.392, -9.238, -5.337 ] - [ -11.842, -15.388, -17.517, -18.647, -19.083, -19.044, -18.689, -16.707, -13.024, -8.238 ] - [ -17.980, -22.107, -24.608, -25.953, -26.479, -26.435, -26.002, -23.505, -18.633, -11.924 ] - [ -11.328, -15.029, -17.265, -18.468, -18.948, -18.932, -18.583, -16.559, -12.742, -7.775 ] - [ -8.092, -11.414, -13.421, -14.508, -14.960, -14.980, -14.712, -13.098, -10.107, -6.358 ] - [ -20.687, -23.912, -25.876, -26.935, -27.346, -27.294, -26.916, -24.705, -20.023, -12.701 ] - [ -4.237, -7.583, -9.679, -10.858, -11.381, -11.453, -11.219, -9.634, -6.714, -3.412 ] - [ -9.266, -14.013, -16.778, -18.202, -18.731, -18.678, -18.261, -16.055, -12.265, -7.714 ] - [ -11.937, -15.581, -17.729, -18.825, -19.191, -19.060, -18.601, -16.309, -12.262, -7.322 ] - [ -23.631, -28.009, -30.612, -31.949, -32.385, -32.190, -31.561, -28.346, -22.273, -14.050 ] - [ -10.823, -14.003, -15.913, -16.922, -17.298, -17.236, -16.880, -14.936, -11.280, -6.513 ] - [ -7.211, -10.207, -12.072, -13.133, -13.626, -13.723, -13.545, -12.147, -9.142, -4.799 ] - [ -13.914, -17.578, -19.757, -20.887, -21.287, -21.185, -20.749, -18.474, -14.333, -9.059 ] - [ -8.899, -13.382, -16.182, -17.773, -18.505, -18.637, -18.364, -16.290, -12.121, -6.846 ] - [ -14.085, -17.793, -20.031, -21.225, -21.687, -21.643, -21.259, -19.103, -15.050, -9.719 ] - [ -12.358, -15.997, -18.210, -19.404, -19.875, -19.840, -19.458, -17.256, -13.001, -7.404 ] - [ -12.822, -17.181, -19.904, -21.457, -22.170, -22.279, -21.964, -19.680, -14.843, -8.111 ] - [ -6.804, -10.633, -13.043, -14.438, -15.106, -15.262, -15.071, -13.418, -9.885, -5.092 ] - [ -12.998, -17.015, -19.498, -20.879, -21.470, -21.503, -21.150, -18.879, -14.264, -7.981 ] - [ -5.141, -8.642, -10.807, -12.024, -12.578, -12.672, -12.456, -10.897, -7.863, -4.194 ] - [ -12.104, -16.788, -19.735, -21.446, -22.268, -22.449, -22.175, -19.902, -14.937, -7.913 ] - [ -15.497, -19.084, -21.313, -22.525, -22.992, -22.928, -22.494, -20.079, -15.539, -9.689 ] - [ -14.345, -18.649, -21.403, -22.980, -23.683, -23.750, -23.368, -20.766, -15.415, -8.330 ] - [ -21.189, -25.375, -27.883, -29.182, -29.616, -29.438, -28.839, -25.733, -19.834, -11.932 ] - [ -13.718, -17.364, -19.548, -20.694, -21.108, -21.016, -20.583, -18.280, -14.024, -8.600 ] - [ -13.915, -17.629, -19.893, -21.119, -21.610, -21.586, -21.212, -19.031, -14.838, -9.305 ] - [ -12.427, -15.769, -17.859, -19.007, -19.468, -19.437, -19.064, -16.913, -12.869, -7.764 ] - [ -21.591, -26.205, -28.915, -30.288, -30.735, -30.553, -29.953, -26.937, -21.364, -13.602 ] - [ -20.076, -24.820, -27.591, -28.994, -29.447, -29.245, -28.600, -25.315, -19.079, -10.521 ] - [ -30.253, -36.147, -39.539, -41.206, -41.684, -41.344, -40.448, -36.039, -27.573, -15.400 ] - [ -12.454, -16.197, -18.418, -19.576, -19.997, -19.915, -19.496, -17.261, -13.102, -7.631 ] - [ -10.486, -14.079, -16.215, -17.335, -17.754, -17.697, -17.323, -15.286, -11.520, -6.672 ] - [ -8.835, -12.062, -13.970, -14.965, -15.334, -15.279, -14.944, -13.165, -9.925, -5.798 ] - [ -13.132, -16.531, -18.546, -19.594, -19.972, -19.892, -19.505, -17.434, -13.498, -7.996 ] - [ -20.883, -25.735, -28.627, -30.139, -30.683, -30.556, -29.973, -26.824, -20.741, -12.296 ] - [ -16.950, -21.181, -23.686, -24.983, -25.439, -25.315, -24.798, -22.061, -16.841, -9.754 ] - [ -15.352, -19.288, -21.642, -22.883, -23.342, -23.261, -22.815, -20.374, -15.702, -9.338 ] - [ -22.014, -25.718, -27.909, -29.036, -29.419, -29.281, -28.788, -26.191, -21.036, -13.193 ] - [ -34.538, -40.093, -43.289, -44.858, -45.303, -44.971, -44.108, -39.853, -31.565, -19.158 ] - [ -8.176, -10.847, -12.399, -13.182, -13.442, -13.354, -13.039, -11.477, -8.728, -5.275 ] - [ -11.966, -15.247, -17.162, -18.126, -18.436, -18.303, -17.878, -15.767, -11.939, -6.923 ] - [ -10.159, -14.096, -16.387, -17.546, -17.940, -17.830, -17.396, -15.225, -11.441, -6.747 ] - [ -21.378, -26.333, -29.235, -30.700, -31.162, -30.929, -30.220, -26.641, -19.857, -10.620 ] - [ -20.242, -24.536, -27.086, -28.405, -28.859, -28.711, -28.151, -25.200, -19.490, -11.421 ] - [ -10.735, -13.904, -15.760, -16.698, -17.002, -16.875, -16.463, -14.410, -10.718, -6.045 ] - [ -12.624, -15.960, -17.948, -18.980, -19.339, -19.233, -18.811, -16.588, -12.390, -6.829 ] - [ -11.514, -14.550, -16.344, -17.259, -17.560, -17.437, -17.030, -14.965, -11.154, -6.198 ] - [ -19.970, -23.521, -25.650, -26.762, -27.152, -27.038, -26.579, -24.141, -19.383, -12.633 ] - [ -10.752, -14.370, -16.495, -17.594, -18.000, -17.944, -17.588, -15.702, -12.264, -7.666 ] - [ -16.523, -20.277, -22.539, -23.742, -24.200, -24.141, -23.731, -21.413, -16.887, -10.470 ] - [ -13.995, -17.616, -19.802, -20.972, -21.429, -21.396, -21.030, -18.923, -14.831, -9.153 ] - [ -17.244, -20.535, -22.513, -23.562, -23.960, -23.906, -23.540, -21.466, -17.287, -10.932 ] - [ -3.716, -6.138, -7.576, -8.339, -8.642, -8.641, -8.442, -7.311, -5.301, -2.936 ] - [ -3.962, -6.349, -7.763, -8.514, -8.820, -8.832, -8.654, -7.616, -5.733, -3.396 ] - [ -9.780, -13.481, -15.717, -16.922, -17.410, -17.408, -17.079, -15.142, -11.470, -6.677 ] - [ -14.698, -17.607, -19.356, -20.285, -20.639, -20.593, -20.274, -18.458, -14.781, -9.151 ] - [ -5.281, -8.293, -10.135, -11.157, -11.611, -11.684, -11.505, -10.217, -7.701, -4.424 ] - [ -19.068, -22.752, -24.939, -26.063, -26.436, -26.280, -25.760, -23.054, -17.792, -10.218 ] - [ -4.495, -7.287, -8.956, -9.855, -10.229, -10.251, -10.046, -8.798, -6.498, -3.651 ] - [ -4.125, -6.704, -8.268, -9.130, -9.511, -9.572, -9.423, -8.370, -6.352, -3.757 ] - [ -3.785, -6.190, -7.635, -8.419, -8.754, -8.792, -8.637, -7.629, -5.754, -3.383 ] - [ -6.642, -9.016, -10.450, -11.232, -11.565, -11.592, -11.414, -10.274, -7.998, -4.705 ] - [ -15.096, -18.805, -21.021, -22.175, -22.582, -22.470, -22.005, -19.550, -14.923, -8.754 ] - [ -4.269, -6.593, -7.957, -8.658, -8.911, -8.866, -8.629, -7.408, -5.293, -2.859 ] - [ -11.471, -14.816, -16.821, -17.878, -18.270, -18.204, -17.830, -15.781, -11.907, -6.756 ] - [ -5.257, -8.008, -9.663, -10.550, -10.905, -10.900, -10.657, -9.259, -6.713, -3.612 ] - [ -4.557, -7.065, -8.563, -9.355, -9.664, -9.648, -9.420, -8.155, -5.901, -3.215 ] - [ -16.508, -20.156, -22.358, -23.528, -23.967, -23.897, -23.477, -21.153, -16.656, -10.394 ] - [ -4.577, -6.807, -8.130, -8.818, -9.073, -9.035, -8.806, -7.595, -5.451, -2.923 ] - [ -11.645, -14.799, -16.705, -17.724, -18.113, -18.064, -17.714, -15.744, -11.917, -6.717 ] - [ -5.631, -8.290, -9.901, -10.773, -11.127, -11.128, -10.892, -9.496, -6.876, -3.636 ] - [ -4.880, -7.304, -8.760, -9.536, -9.841, -9.829, -9.604, -8.333, -6.011, -3.212 ] - [ -16.887, -20.360, -22.473, -23.609, -24.048, -23.996, -23.602, -21.352, -16.858, -10.404 ] - [ -17.246, -20.546, -22.513, -23.532, -23.878, -23.753, -23.304, -20.948, -16.392, -9.911 ] - [ -3.753, -7.509, -9.704, -10.851, -11.309, -11.319, -11.050, -9.533, -6.893, -3.678 ] - [ -12.228, -15.028, -16.710, -17.588, -17.894, -17.797, -17.423, -15.446, -11.632, -6.315 ] - [ -3.253, -6.380, -8.220, -9.195, -9.598, -9.627, -9.421, -8.172, -5.909, -3.040 ] - [ -8.763, -11.312, -12.829, -13.611, -13.874, -13.779, -13.441, -11.713, -8.514, -4.352 ] - [ -1.945, -3.968, -5.161, -5.785, -6.030, -6.024, -5.859, -4.955, -3.391, -1.568 ] - [ -7.023, -9.622, -11.165, -11.965, -12.252, -12.191, -11.899, -10.374, -7.618, -4.155 ] - [ -5.052, -7.304, -8.633, -9.324, -9.579, -9.543, -9.318, -8.120, -5.974, -3.286 ] - [ 0.272, -1.188, -2.051, -2.518, -2.723, -2.763, -2.701, -2.255, -1.482, -0.668 ] - [ -4.861, -6.827, -7.989, -8.586, -8.792, -8.733, -8.501, -7.313, -5.178, -2.584 ] - [ 0.417, -0.874, -1.638, -2.049, -2.234, -2.275, -2.226, -1.858, -1.217, -0.531 ] - [ -0.984, -2.329, -3.132, -3.567, -3.757, -3.788, -3.716, -3.224, -2.284, -0.994 ] - [ -1.516, -5.274, -7.473, -8.633, -9.111, -9.151, -8.923, -7.563, -5.235, -2.638 ] - [ -0.446, -4.082, -6.210, -7.340, -7.817, -7.879, -7.689, -6.494, -4.455, -2.231 ] - [ 0.571, -2.594, -4.428, -5.392, -5.793, -5.846, -5.689, -4.716, -3.120, -1.466 ] - [ -1.702, -4.308, -5.886, -6.757, -7.147, -7.221, -7.089, -6.129, -4.333, -2.175 ] - [ -1.053, -2.960, -4.075, -4.657, -4.886, -4.883, -4.737, -3.924, -2.551, -1.142 ] - [ -6.358, -9.018, -10.586, -11.390, -11.670, -11.598, -11.294, -9.735, -6.948, -3.546 ] - [ 0.172, -1.304, -2.170, -2.625, -2.812, -2.825, -2.732, -2.203, -1.380, -0.536 ] "BHLYP/def2-QZVP": - [ -13.422, -18.108, -20.745, -21.976, -22.247, -21.873, -21.078, -17.539, -11.556, -4.804 ] - [ -20.272, -24.182, -26.453, -27.565, -27.863, -27.596, -26.949, -23.881, -18.325, -11.054 ] - [ -29.406, -33.735, -36.259, -37.503, -37.838, -37.535, -36.792, -33.193, -26.376, -16.736 ] - [ -19.397, -23.567, -25.994, -27.194, -27.532, -27.271, -26.603, -23.378, -17.462, -9.772 ] - [ -18.636, -21.997, -23.959, -24.932, -25.211, -25.014, -24.494, -21.992, -17.415, -11.242 ] - [ -8.504, -12.541, -14.946, -16.203, -16.667, -16.597, -16.182, -14.015, -10.307, -6.098 ] - [ -15.293, -18.912, -21.033, -22.100, -22.432, -22.260, -21.753, -19.260, -14.774, -9.030 ] - [ -21.637, -25.729, -28.131, -29.338, -29.705, -29.487, -28.872, -25.820, -20.130, -12.449 ] - [ -7.960, -11.546, -13.707, -14.869, -15.336, -15.331, -15.012, -13.154, -9.749, -5.611 ] - [ -13.186, -16.620, -18.652, -19.697, -20.056, -19.946, -19.526, -17.381, -13.508, -8.546 ] - [ -19.450, -23.425, -25.799, -27.035, -27.467, -27.340, -26.832, -24.154, -19.084, -12.196 ] - [ -12.419, -16.016, -18.163, -19.287, -19.698, -19.619, -19.212, -17.044, -13.063, -7.956 ] - [ -8.821, -12.030, -13.945, -14.957, -15.344, -15.310, -14.997, -13.285, -10.215, -6.435 ] - [ -22.363, -25.508, -27.394, -28.377, -28.712, -28.586, -28.136, -25.719, -20.754, -13.099 ] - [ -6.016, -9.225, -11.182, -12.225, -12.619, -12.567, -12.219, -10.352, -7.134, -3.608 ] - [ -10.850, -15.490, -18.144, -19.457, -19.878, -19.723, -19.209, -16.765, -12.734, -8.016 ] - [ -10.533, -14.297, -16.551, -17.739, -18.187, -18.127, -17.730, -15.582, -11.693, -6.943 ] - [ -23.713, -28.063, -30.648, -31.974, -32.406, -32.209, -31.582, -28.378, -22.329, -14.138 ] - [ -11.431, -14.542, -16.391, -17.345, -17.672, -17.566, -17.168, -15.121, -11.361, -6.547 ] - [ -7.846, -10.776, -12.569, -13.555, -13.971, -13.991, -13.739, -12.146, -8.941, -4.576 ] - [ -14.302, -17.956, -20.124, -21.243, -21.629, -21.513, -21.061, -18.736, -14.525, -9.180 ] - [ -10.783, -15.102, -17.754, -19.211, -19.822, -19.844, -19.470, -17.147, -12.702, -7.173 ] - [ -14.327, -18.050, -20.296, -21.494, -21.955, -21.906, -21.513, -19.323, -15.210, -9.823 ] - [ -12.777, -16.324, -18.464, -19.598, -20.021, -19.946, -19.531, -17.262, -12.963, -7.395 ] - [ -13.990, -18.111, -20.634, -22.018, -22.589, -22.583, -22.175, -19.699, -14.734, -8.039 ] - [ -7.287, -10.980, -13.269, -14.555, -15.127, -15.199, -14.935, -13.113, -9.466, -4.779 ] - [ -13.697, -17.552, -19.901, -21.172, -21.674, -21.635, -21.223, -18.833, -14.147, -7.915 ] - [ -6.506, -9.957, -12.064, -13.220, -13.711, -13.743, -13.466, -11.740, -8.491, -4.585 ] - [ -13.883, -18.250, -20.927, -22.407, -23.033, -23.050, -22.643, -20.090, -14.916, -7.887 ] - [ -16.056, -19.700, -21.949, -23.155, -23.599, -23.499, -23.023, -20.475, -15.770, -9.806 ] - [ -15.546, -19.837, -22.544, -24.053, -24.674, -24.651, -24.175, -21.306, -15.653, -8.398 ] - [ -19.756, -24.028, -26.614, -27.985, -28.484, -28.367, -27.823, -24.862, -19.157, -11.535 ] - [ -12.790, -16.547, -18.823, -20.042, -20.515, -20.471, -20.077, -17.854, -13.678, -8.367 ] - [ -12.740, -16.598, -18.979, -20.299, -20.866, -20.904, -20.581, -18.504, -14.415, -9.023 ] - [ -11.512, -15.060, -17.294, -18.540, -19.065, -19.073, -18.722, -16.593, -12.561, -7.545 ] - [ -22.868, -27.308, -29.850, -31.062, -31.355, -31.027, -30.289, -26.922, -20.967, -12.975 ] - [ -22.773, -27.098, -29.508, -30.601, -30.792, -30.370, -29.540, -25.864, -19.316, -10.605 ] - [ -33.927, -39.172, -41.978, -43.126, -43.150, -42.417, -41.186, -36.062, -27.058, -14.824 ] - [ -13.889, -17.444, -19.500, -20.514, -20.807, -20.613, -20.096, -17.632, -13.251, -7.653 ] - [ -11.907, -15.329, -17.312, -18.298, -18.598, -18.435, -17.967, -15.711, -11.731, -6.748 ] - [ -9.465, -12.591, -14.411, -15.327, -15.627, -15.511, -15.124, -13.225, -9.886, -5.744 ] - [ -13.810, -17.025, -18.875, -19.775, -20.021, -19.825, -19.335, -17.034, -12.921, -7.490 ] - [ -23.018, -27.583, -30.227, -31.524, -31.883, -31.595, -30.871, -27.399, -20.999, -12.331 ] - [ -19.154, -23.128, -25.410, -26.515, -26.803, -26.533, -25.888, -22.845, -17.295, -9.905 ] - [ -16.094, -19.886, -22.120, -23.258, -23.632, -23.479, -22.971, -20.394, -15.606, -9.213 ] - [ -23.167, -26.581, -28.524, -29.441, -29.644, -29.355, -28.732, -25.851, -20.460, -12.592 ] - [ -37.845, -42.843, -45.528, -46.637, -46.671, -45.979, -44.801, -39.831, -30.882, -18.066 ] - [ -8.683, -11.278, -12.766, -13.493, -13.705, -13.575, -13.223, -11.578, -8.757, -5.290 ] - [ -12.823, -15.904, -17.657, -18.489, -18.691, -18.469, -17.971, -15.709, -11.779, -6.799 ] - [ -11.807, -15.608, -17.764, -18.791, -19.060, -18.831, -18.287, -15.846, -11.790, -6.926 ] - [ -22.621, -27.350, -30.054, -31.348, -31.666, -31.312, -30.504, -26.727, -19.812, -10.578 ] - [ -20.860, -25.062, -27.530, -28.780, -29.175, -28.977, -28.375, -25.326, -19.519, -11.402 ] - [ -11.168, -14.313, -16.139, -17.045, -17.318, -17.160, -16.717, -14.587, -10.819, -6.115 ] - [ -11.944, -15.382, -17.442, -18.527, -18.924, -18.844, -18.439, -16.244, -12.078, -6.628 ] - [ -11.051, -14.174, -16.027, -16.983, -17.312, -17.207, -16.810, -14.757, -10.962, -6.091 ] - [ -20.308, -23.788, -25.842, -26.874, -27.182, -26.984, -26.443, -23.771, -18.728, -11.543 ] - [ -11.290, -14.855, -16.904, -17.913, -18.221, -18.066, -17.613, -15.477, -11.798, -7.132 ] - [ -18.271, -21.802, -23.871, -24.906, -25.217, -25.029, -24.504, -21.914, -17.108, -10.503 ] - [ -15.726, -19.143, -21.150, -22.162, -22.481, -22.324, -21.848, -19.477, -15.112, -9.241 ] - [ -18.280, -21.341, -23.117, -23.988, -24.227, -24.031, -23.539, -21.171, -16.731, -10.354 ] - [ -4.444, -6.795, -8.166, -8.864, -9.106, -9.046, -8.793, -7.524, -5.370, -2.923 ] - [ -4.964, -7.275, -8.607, -9.275, -9.499, -9.431, -9.180, -7.962, -5.904, -3.467 ] - [ -10.953, -14.542, -16.673, -17.777, -18.170, -18.078, -17.666, -15.514, -11.607, -6.657 ] - [ -14.851, -17.645, -19.290, -20.122, -20.387, -20.260, -19.866, -17.873, -14.051, -8.506 ] - [ -6.334, -9.244, -10.983, -11.904, -12.262, -12.243, -11.980, -10.483, -7.763, -4.391 ] - [ -18.818, -22.350, -24.409, -25.428, -25.713, -25.487, -24.908, -22.085, -16.748, -9.268 ] - [ -5.366, -8.072, -9.656, -10.470, -10.763, -10.708, -10.431, -9.009, -6.544, -3.624 ] - [ -5.201, -7.683, -9.152, -9.920, -10.211, -10.187, -9.960, -8.716, -6.506, -3.803 ] - [ -4.328, -6.685, -8.075, -8.802, -9.080, -9.063, -8.856, -7.724, -5.735, -3.341 ] - [ -7.020, -9.308, -10.652, -11.343, -11.588, -11.533, -11.281, -9.971, -7.574, -4.390 ] - [ -15.497, -19.156, -21.327, -22.441, -22.810, -22.663, -22.166, -19.631, -14.923, -8.734 ] - [ -4.408, -6.768, -8.146, -8.849, -9.095, -9.036, -8.782, -7.509, -5.342, -2.885 ] - [ -11.420, -14.792, -16.815, -17.880, -18.274, -18.204, -17.820, -15.733, -11.808, -6.656 ] - [ -5.045, -7.878, -9.586, -10.505, -10.877, -10.878, -10.634, -9.214, -6.639, -3.558 ] - [ -4.597, -7.162, -8.689, -9.493, -9.801, -9.776, -9.534, -8.221, -5.911, -3.212 ] - [ -17.117, -20.759, -22.946, -24.094, -24.508, -24.408, -23.958, -21.538, -16.913, -10.561 ] - [ -4.073, -6.417, -7.818, -8.562, -8.852, -8.838, -8.624, -7.433, -5.311, -2.842 ] - [ -10.673, -13.957, -15.965, -17.060, -17.507, -17.500, -17.181, -15.264, -11.489, -6.415 ] - [ -4.742, -7.553, -9.276, -10.228, -10.641, -10.683, -10.477, -9.133, -6.570, -3.449 ] - [ -4.286, -6.833, -8.375, -9.209, -9.554, -9.566, -9.357, -8.108, -5.813, -3.092 ] - [ -16.463, -20.043, -22.234, -23.425, -23.901, -23.871, -23.490, -21.239, -16.723, -10.315 ] - [ -18.242, -21.366, -23.188, -24.089, -24.336, -24.126, -23.602, -21.061, -16.276, -9.575 ] - [ -4.161, -7.893, -10.031, -11.100, -11.469, -11.386, -11.026, -9.274, -6.415, -3.180 ] - [ -12.207, -14.936, -16.554, -17.375, -17.628, -17.484, -17.066, -14.984, -11.075, -5.793 ] - [ -4.111, -7.114, -8.820, -9.660, -9.933, -9.843, -9.530, -8.041, -5.607, -2.801 ] - [ -8.511, -11.031, -12.522, -13.281, -13.523, -13.408, -13.051, -11.276, -8.040, -3.934 ] - [ -2.161, -4.138, -5.284, -5.863, -6.064, -6.018, -5.818, -4.836, -3.229, -1.469 ] - [ -8.182, -10.696, -12.159, -12.885, -13.100, -12.968, -12.609, -10.901, -7.922, -4.266 ] - [ -5.578, -7.815, -9.121, -9.782, -10.001, -9.927, -9.661, -8.349, -6.073, -3.306 ] - [ -0.118, -1.558, -2.388, -2.816, -2.980, -2.978, -2.877, -2.336, -1.481, -0.639 ] - [ -4.166, -6.171, -7.360, -7.975, -8.191, -8.137, -7.906, -6.713, -4.588, -2.091 ] - [ 0.147, -1.128, -1.862, -2.239, -2.386, -2.391, -2.309, -1.864, -1.168, -0.488 ] - [ -0.999, -2.298, -3.049, -3.430, -3.570, -3.556, -3.446, -2.878, -1.924, -0.801 ] - [ -2.941, -6.598, -8.677, -9.710, -10.061, -9.978, -9.637, -8.000, -5.411, -2.673 ] - [ -1.910, -5.436, -7.437, -8.434, -8.781, -8.719, -8.416, -6.945, -4.653, -2.287 ] - [ -0.456, -3.540, -5.276, -6.134, -6.430, -6.382, -6.132, -4.940, -3.158, -1.437 ] - [ -2.097, -4.759, -6.350, -7.205, -7.562, -7.594, -7.416, -6.329, -4.402, -2.187 ] - [ -1.344, -3.272, -4.387, -4.954, -5.157, -5.125, -4.947, -4.053, -2.605, -1.154 ] - [ -6.944, -9.609, -11.169, -11.954, -12.206, -12.098, -11.755, -10.074, -7.138, -3.625 ] - [ 0.468, -1.086, -2.001, -2.484, -2.686, -2.707, -2.617, -2.090, -1.270, -0.478 ] "BP/def2-QZVP": - [ -10.787, -15.998, -19.049, -20.598, -21.110, -20.913, -20.243, -16.875, -10.896, -4.186 ] - [ -18.839, -22.907, -25.282, -26.459, -26.797, -26.556, -25.924, -22.891, -17.420, -10.375 ] - [ -27.822, -32.416, -35.128, -36.500, -36.919, -36.669, -35.956, -32.376, -25.536, -15.946 ] - [ -17.529, -21.980, -24.606, -25.942, -26.370, -26.165, -25.530, -22.337, -16.454, -8.987 ] - [ -17.303, -20.764, -22.788, -23.799, -24.103, -23.922, -23.417, -20.956, -16.463, -10.478 ] - [ -9.788, -13.384, -15.451, -16.446, -16.705, -16.478, -15.942, -13.585, -9.866, -5.871 ] - [ -13.942, -17.574, -19.695, -20.756, -21.084, -20.913, -20.412, -17.985, -13.701, -8.356 ] - [ -20.152, -24.376, -26.865, -28.128, -28.530, -28.335, -27.736, -24.726, -19.153, -11.779 ] - [ -6.525, -10.046, -12.151, -13.272, -13.715, -13.700, -13.386, -11.627, -8.538, -4.985 ] - [ -11.789, -15.160, -17.136, -18.141, -18.476, -18.360, -17.948, -15.902, -12.306, -7.830 ] - [ -18.061, -22.030, -24.387, -25.604, -26.023, -25.889, -25.382, -22.764, -17.907, -11.462 ] - [ -11.575, -15.089, -17.162, -18.226, -18.593, -18.487, -18.070, -15.950, -12.180, -7.482 ] - [ -8.750, -11.873, -13.704, -14.639, -14.963, -14.879, -14.531, -12.780, -9.766, -6.176 ] - [ -20.772, -23.766, -25.533, -26.428, -26.703, -26.543, -26.083, -23.734, -19.077, -12.131 ] - [ -3.765, -6.908, -8.854, -9.929, -10.386, -10.421, -10.174, -8.652, -5.980, -3.093 ] - [ -9.550, -13.964, -16.472, -17.701, -18.089, -17.939, -17.459, -15.209, -11.561, -7.346 ] - [ -13.665, -17.027, -18.920, -19.791, -19.962, -19.665, -19.068, -16.494, -12.291, -7.410 ] - [ -24.750, -28.961, -31.397, -32.572, -32.857, -32.522, -31.768, -28.267, -21.977, -13.794 ] - [ -11.772, -14.766, -16.505, -17.360, -17.601, -17.424, -16.969, -14.821, -11.045, -6.346 ] - [ -8.447, -11.228, -12.910, -13.818, -14.187, -14.182, -13.925, -12.378, -9.281, -4.873 ] - [ -14.837, -18.273, -20.247, -21.197, -21.440, -21.207, -20.662, -18.183, -13.968, -8.856 ] - [ -10.089, -14.257, -16.777, -18.121, -18.640, -18.594, -18.174, -15.814, -11.531, -6.500 ] - [ -14.978, -18.437, -20.455, -21.460, -21.762, -21.586, -21.095, -18.743, -14.632, -9.490 ] - [ -13.586, -17.049, -19.092, -20.127, -20.452, -20.285, -19.786, -17.316, -12.843, -7.225 ] - [ -13.933, -18.185, -20.795, -22.235, -22.841, -22.852, -22.448, -19.934, -14.875, -8.001 ] - [ -8.379, -12.007, -14.236, -15.470, -16.001, -16.045, -15.758, -13.891, -10.177, -5.226 ] - [ -14.207, -18.085, -20.426, -21.671, -22.136, -22.053, -21.594, -19.068, -14.221, -7.837 ] - [ -5.387, -8.654, -10.625, -11.683, -12.109, -12.102, -11.811, -10.133, -7.131, -3.762 ] - [ -13.082, -17.690, -20.551, -22.167, -22.896, -22.993, -22.647, -20.175, -15.012, -7.826 ] - [ -16.525, -19.726, -21.648, -22.619, -22.900, -22.693, -22.154, -19.585, -15.081, -9.493 ] - [ -15.918, -19.826, -22.259, -23.578, -24.075, -23.980, -23.471, -20.639, -15.175, -8.143 ] - [ -23.393, -27.370, -29.675, -30.780, -31.032, -30.687, -29.936, -26.463, -20.201, -12.079 ] - [ -15.660, -19.020, -20.948, -21.867, -22.082, -21.818, -21.237, -18.615, -14.120, -8.664 ] - [ -15.963, -19.361, -21.346, -22.327, -22.604, -22.399, -21.870, -19.359, -14.921, -9.363 ] - [ -14.482, -17.372, -19.100, -19.961, -20.193, -19.981, -19.468, -17.059, -12.890, -7.844 ] - [ -22.828, -27.158, -29.640, -30.835, -31.148, -30.870, -30.204, -27.129, -21.692, -14.434 ] - [ -19.537, -24.422, -27.293, -28.763, -29.258, -29.081, -28.446, -25.147, -18.860, -10.292 ] - [ -29.434, -35.682, -39.371, -41.282, -41.955, -41.769, -40.991, -36.781, -28.362, -16.000 ] - [ -12.985, -16.567, -18.647, -19.683, -20.002, -19.834, -19.347, -16.990, -12.799, -7.434 ] - [ -10.785, -14.213, -16.207, -17.209, -17.532, -17.398, -16.965, -14.835, -11.079, -6.405 ] - [ -9.639, -12.660, -14.393, -15.241, -15.487, -15.332, -14.919, -12.998, -9.711, -5.684 ] - [ -14.177, -17.427, -19.320, -20.269, -20.569, -20.427, -19.994, -17.853, -13.899, -8.350 ] - [ -21.775, -26.499, -29.265, -30.656, -31.090, -30.865, -30.197, -26.863, -20.651, -12.211 ] - [ -17.176, -21.351, -23.791, -25.019, -25.407, -25.220, -24.645, -21.778, -16.475, -9.466 ] - [ -16.826, -20.560, -22.727, -23.797, -24.104, -23.889, -23.327, -20.633, -15.766, -9.347 ] - [ -23.150, -26.823, -28.973, -30.054, -30.390, -30.208, -29.674, -26.983, -21.755, -13.828 ] - [ -33.728, -39.590, -43.045, -44.828, -45.446, -45.254, -44.502, -40.456, -32.316, -20.053 ] - [ -8.582, -11.116, -12.550, -13.233, -13.412, -13.259, -12.894, -11.250, -8.493, -5.137 ] - [ -12.478, -15.690, -17.533, -18.427, -18.672, -18.482, -18.006, -15.791, -11.898, -6.879 ] - [ -10.536, -14.176, -16.238, -17.225, -17.496, -17.297, -16.804, -14.576, -10.878, -6.425 ] - [ -21.966, -26.949, -29.852, -31.298, -31.726, -31.447, -30.687, -26.946, -19.948, -10.555 ] - [ -21.669, -25.821, -28.225, -29.401, -29.720, -29.445, -28.769, -25.538, -19.564, -11.370 ] - [ -11.283, -14.294, -16.011, -16.830, -17.033, -16.822, -16.341, -14.162, -10.427, -5.850 ] - [ -14.342, -17.424, -19.189, -20.026, -20.217, -19.965, -19.418, -16.923, -12.498, -6.820 ] - [ -12.707, -15.535, -17.149, -17.911, -18.081, -17.848, -17.347, -15.090, -11.135, -6.128 ] - [ -21.831, -25.096, -26.985, -27.899, -28.130, -27.890, -27.335, -24.742, -19.990, -16.716 ] - [ -12.144, -15.417, -17.283, -18.196, -18.470, -18.327, -17.921, -16.014, -12.750, -8.833 ] - [ -17.172, -20.783, -22.909, -23.992, -24.346, -24.199, -23.715, -21.257, -16.669, -10.333 ] - [ -14.371, -17.843, -19.893, -20.946, -21.306, -21.193, -20.764, -18.551, -14.449, -8.928 ] - [ -18.239, -21.409, -23.283, -24.246, -24.574, -24.464, -24.056, -21.923, -17.741, -11.387 ] - [ -4.165, -6.422, -7.725, -8.378, -8.595, -8.527, -8.280, -7.080, -5.082, -2.835 ] - [ -4.160, -6.345, -7.607, -8.249, -8.478, -8.440, -8.233, -7.183, -5.388, -3.229 ] - [ -10.710, -14.149, -16.165, -17.189, -17.531, -17.414, -16.998, -14.920, -11.232, -6.585 ] - [ -16.275, -19.001, -20.595, -21.397, -21.648, -21.521, -21.139, -19.213, -15.471, -9.737 ] - [ -5.976, -8.725, -10.356, -11.214, -11.544, -11.522, -11.273, -9.892, -7.397, -4.278 ] - [ -20.984, -24.547, -26.608, -27.607, -27.860, -27.593, -26.971, -24.024, -18.534, -10.827 ] - [ -5.019, -7.588, -9.082, -9.844, -10.114, -10.062, -9.804, -8.494, -6.238, -3.540 ] - [ -4.348, -6.722, -8.129, -8.873, -9.169, -9.170, -8.982, -7.902, -5.968, -3.573 ] - [ -4.343, -6.519, -7.785, -8.432, -8.665, -8.627, -8.419, -7.351, -5.519, -3.299 ] - [ -7.399, -9.585, -10.880, -11.560, -11.822, -11.801, -11.593, -10.425, -8.173, -4.853 ] - [ -16.220, -19.738, -21.778, -22.774, -23.041, -22.808, -22.241, -19.575, -14.814, -8.670 ] - [ -4.874, -6.994, -8.192, -8.763, -8.914, -8.792, -8.498, -7.193, -5.083, -2.756 ] - [ -13.024, -16.108, -17.882, -18.739, -18.959, -18.748, -18.253, -15.961, -11.930, -6.770 ] - [ -6.318, -8.784, -10.205, -10.904, -11.110, -10.987, -10.654, -9.104, -6.516, -3.520 ] - [ -5.355, -7.610, -8.903, -9.535, -9.719, -9.608, -9.309, -7.935, -5.675, -3.109 ] - [ -17.384, -20.801, -22.798, -23.791, -24.078, -23.881, -23.358, -20.833, -16.232, -10.057 ] - [ -5.647, -7.639, -8.766, -9.298, -9.426, -9.288, -8.981, -7.623, -5.398, -2.881 ] - [ -13.894, -16.742, -18.381, -19.166, -19.354, -19.133, -18.637, -16.351, -12.254, -6.886 ] - [ -7.233, -9.581, -10.935, -11.593, -11.774, -11.633, -11.283, -9.663, -6.898, -3.636 ] - [ -6.150, -8.302, -9.534, -10.128, -10.287, -10.157, -9.840, -8.395, -5.975, -3.183 ] - [ -18.609, -21.793, -23.653, -24.570, -24.821, -24.608, -24.079, -21.539, -16.814, -10.272 ] - [ -18.428, -21.648, -23.520, -24.440, -24.691, -24.478, -23.950, -21.428, -16.801, -10.822 ] - [ -5.371, -8.742, -10.648, -11.585, -11.893, -11.802, -11.469, -9.899, -7.383, -7.651 ] - [ -14.028, -16.624, -18.120, -18.835, -18.999, -18.783, -18.309, -16.139, -12.310, -7.952 ] - [ -4.056, -6.936, -8.602, -9.459, -9.785, -9.770, -9.541, -8.292, -6.081, -3.192 ] - [ -10.437, -12.784, -14.120, -14.745, -14.874, -14.666, -14.235, -12.329, -9.068, -5.380 ] - [ -2.568, -4.403, -5.448, -5.960, -6.120, -6.053, -5.846, -4.887, -3.339, -1.577 ] - [ -7.414, -9.846, -11.242, -11.920, -12.107, -11.968, -11.618, -10.008, -7.280, -3.990 ] - [ -5.750, -7.785, -8.933, -9.477, -9.616, -9.490, -9.199, -7.902, -5.767, -3.213 ] - [ 0.044, -1.267, -2.021, -2.412, -2.569, -2.579, -2.501, -2.063, -1.360, -0.646 ] - [ -6.401, -8.134, -9.098, -9.531, -9.602, -9.434, -9.113, -7.759, -5.530, -2.935 ] - [ 0.204, -0.941, -1.600, -1.942, -2.082, -2.098, -2.038, -1.685, -1.123, -0.532 ] - [ -1.453, -2.688, -3.414, -3.799, -3.959, -3.973, -3.893, -3.401, -2.468, -1.095 ] - [ -2.152, -5.574, -7.528, -8.514, -8.871, -8.834, -8.561, -7.179, -4.959, -2.555 ] - [ -0.818, -4.146, -6.057, -7.035, -7.413, -7.416, -7.197, -6.019, -4.131, -2.131 ] - [ 0.059, -2.808, -4.430, -5.247, -5.554, -5.548, -5.358, -4.388, -2.904, -1.420 ] - [ -2.899, -5.101, -6.372, -7.013, -7.237, -7.191, -6.975, -5.905, -4.133, -2.115 ] - [ -1.464, -3.178, -4.148, -4.622, -4.773, -4.718, -4.538, -3.699, -2.384, -1.095 ] - [ -7.049, -9.492, -10.875, -11.527, -11.684, -11.515, -11.138, -9.464, -6.680, -3.424 ] - [ -0.479, -1.762, -2.480, -2.826, -2.931, -2.885, -2.751, -2.163, -1.339, -0.538 ] "PBE/def2-QZVP": - [ -11.838, -16.998, -20.002, -21.510, -21.988, -21.763, -21.072, -17.669, -11.656, -4.701 ] - [ -19.734, -23.758, -26.098, -27.250, -27.570, -27.316, -26.677, -23.633, -18.114, -10.780 ] - [ -28.948, -33.479, -36.136, -37.463, -37.845, -37.566, -36.830, -33.209, -26.317, -16.476 ] - [ -18.605, -22.998, -25.572, -26.864, -27.256, -27.023, -26.366, -23.134, -17.196, -9.453 ] - [ -18.423, -21.842, -23.833, -24.819, -25.105, -24.910, -24.393, -21.896, -17.287, -10.896 ] - [ -10.976, -14.565, -16.635, -17.639, -17.911, -17.693, -17.163, -14.775, -10.830, -6.191 ] - [ -15.053, -18.638, -20.723, -21.756, -22.061, -21.873, -21.358, -18.887, -14.473, -8.729 ] - [ -21.452, -25.607, -28.035, -29.248, -29.608, -29.380, -28.753, -25.680, -20.002, -12.286 ] - [ -8.032, -11.514, -13.592, -14.694, -15.121, -15.087, -14.752, -12.913, -9.578, -5.406 ] - [ -12.980, -16.312, -18.258, -19.240, -19.557, -19.424, -18.996, -16.885, -13.100, -8.146 ] - [ -19.516, -23.420, -25.724, -26.898, -27.280, -27.115, -26.581, -23.884, -18.856, -11.936 ] - [ -12.987, -16.445, -18.473, -19.498, -19.832, -19.697, -19.252, -17.041, -13.055, -7.847 ] - [ -10.115, -13.198, -14.994, -15.899, -16.195, -16.084, -15.710, -13.859, -10.600, -6.476 ] - [ -21.851, -24.841, -26.614, -27.521, -27.811, -27.666, -27.218, -24.879, -20.112, -12.662 ] - [ -4.975, -8.117, -10.063, -11.140, -11.596, -11.622, -11.359, -9.739, -6.774, -3.302 ] - [ -10.800, -15.208, -17.722, -18.961, -19.360, -19.217, -18.734, -16.418, -12.489, -7.640 ] - [ -14.720, -18.030, -19.883, -20.724, -20.872, -20.556, -19.942, -17.318, -12.964, -7.662 ] - [ -25.818, -29.966, -32.350, -33.482, -33.732, -33.371, -32.595, -29.051, -22.679, -14.165 ] - [ -12.996, -15.932, -17.623, -18.441, -18.653, -18.452, -17.976, -15.770, -11.857, -6.748 ] - [ -9.920, -12.656, -14.300, -15.179, -15.522, -15.495, -15.217, -13.601, -10.341, -5.483 ] - [ -15.954, -19.333, -21.261, -22.175, -22.390, -22.132, -21.568, -19.028, -14.665, -9.141 ] - [ -11.932, -16.037, -18.504, -19.804, -20.287, -20.211, -19.759, -17.298, -12.757, -7.044 ] - [ -16.325, -19.719, -21.683, -22.643, -22.907, -22.698, -22.178, -19.737, -15.428, -9.806 ] - [ -15.061, -18.437, -20.408, -21.382, -21.655, -21.446, -20.911, -18.356, -13.738, -7.712 ] - [ -16.095, -20.246, -22.753, -24.091, -24.601, -24.525, -24.040, -21.304, -15.961, -8.646 ] - [ -10.376, -13.925, -16.073, -17.229, -17.694, -17.681, -17.338, -15.308, -11.351, -5.911 ] - [ -16.060, -19.838, -22.084, -23.241, -23.629, -23.479, -22.958, -20.274, -15.216, -8.417 ] - [ -7.015, -10.185, -12.069, -13.052, -13.410, -13.344, -12.999, -11.180, -7.944, -4.090 ] - [ -15.475, -19.995, -22.757, -24.264, -24.882, -24.878, -24.437, -21.694, -16.180, -8.515 ] - [ -17.626, -20.820, -22.741, -23.716, -23.999, -23.791, -23.247, -20.622, -15.888, -9.738 ] - [ -17.433, -21.293, -23.688, -24.978, -25.451, -25.333, -24.801, -21.888, -16.228, -8.672 ] - [ -24.721, -28.627, -30.868, -31.918, -32.122, -31.737, -30.949, -27.392, -20.999, -12.518 ] - [ -17.003, -20.291, -22.157, -23.023, -23.193, -22.890, -22.274, -19.557, -14.885, -9.001 ] - [ -17.536, -20.853, -22.767, -23.686, -23.911, -23.658, -23.087, -20.458, -15.804, -9.749 ] - [ -15.790, -18.650, -20.354, -21.196, -21.408, -21.174, -20.637, -18.124, -13.692, -8.093 ] - [ -23.975, -28.291, -30.774, -31.979, -32.310, -32.053, -31.408, -28.376, -22.920, -15.521 ] - [ -20.775, -25.603, -28.421, -29.844, -30.298, -30.087, -29.424, -26.071, -19.732, -10.977 ] - [ -31.011, -37.209, -40.845, -42.701, -43.320, -43.082, -42.258, -37.934, -29.401, -16.882 ] - [ -14.276, -17.831, -19.892, -20.916, -21.225, -21.049, -20.554, -18.164, -13.846, -8.064 ] - [ -12.063, -15.468, -17.447, -18.438, -18.753, -18.610, -18.169, -16.000, -12.097, -6.970 ] - [ -11.070, -14.065, -15.779, -16.610, -16.840, -16.670, -16.241, -14.245, -10.751, -6.194 ] - [ -15.674, -18.901, -20.777, -21.716, -22.006, -21.857, -21.417, -19.242, -15.166, -9.240 ] - [ -23.193, -27.877, -30.612, -31.979, -32.394, -32.155, -31.476, -28.112, -21.817, -13.026 ] - [ -18.659, -22.804, -25.222, -26.436, -26.816, -26.623, -26.047, -23.173, -17.819, -10.452 ] - [ -18.378, -22.076, -24.215, -25.262, -25.551, -25.321, -24.745, -22.004, -16.990, -10.090 ] - [ -24.760, -28.396, -30.517, -31.577, -31.896, -31.703, -31.161, -28.446, -23.141, -14.915 ] - [ -35.269, -41.088, -44.498, -46.236, -46.811, -46.578, -45.790, -41.661, -33.453, -21.115 ] - [ -9.607, -12.120, -13.539, -14.212, -14.382, -14.219, -13.845, -12.155, -9.253, -5.499 ] - [ -13.639, -16.820, -18.637, -19.511, -19.739, -19.534, -19.046, -16.793, -12.792, -7.422 ] - [ -11.528, -15.171, -17.246, -18.252, -18.542, -18.358, -17.873, -15.628, -11.760, -6.809 ] - [ -23.460, -28.377, -31.216, -32.601, -32.974, -32.646, -31.843, -28.005, -20.900, -11.259 ] - [ -23.262, -27.351, -29.700, -30.828, -31.105, -30.795, -30.088, -26.788, -20.701, -12.158 ] - [ -12.389, -15.359, -17.043, -17.835, -18.016, -17.788, -17.293, -15.066, -11.208, -6.266 ] - [ -15.982, -18.998, -20.704, -21.489, -21.635, -21.342, -20.757, -18.163, -13.565, -7.461 ] - [ -14.086, -16.857, -18.421, -19.140, -19.272, -19.006, -18.475, -16.135, -12.024, -6.630 ] - [ -23.262, -26.503, -28.379, -29.288, -29.520, -29.286, -28.738, -26.162, -21.441, -18.106 ] - [ -13.404, -16.678, -18.555, -19.485, -19.775, -19.645, -19.249, -17.338, -13.994, -9.991 ] - [ -18.608, -22.172, -24.260, -25.312, -25.642, -25.474, -24.970, -22.457, -17.731, -10.984 ] - [ -15.768, -19.200, -21.217, -22.244, -22.584, -22.453, -22.005, -19.734, -15.477, -9.511 ] - [ -19.883, -23.013, -24.857, -25.797, -26.106, -25.978, -25.555, -23.372, -19.051, -12.313 ] - [ -5.372, -7.605, -8.891, -9.529, -9.731, -9.647, -9.380, -8.107, -5.917, -3.237 ] - [ -5.267, -7.449, -8.711, -9.350, -9.572, -9.523, -9.300, -8.159, -6.132, -3.516 ] - [ -12.086, -15.503, -17.503, -18.517, -18.852, -18.729, -18.304, -16.174, -12.302, -7.141 ] - [ -17.920, -20.609, -22.173, -22.950, -23.180, -23.034, -22.633, -20.640, -16.737, -10.606 ] - [ -7.586, -10.305, -11.911, -12.751, -13.065, -13.021, -12.743, -11.258, -8.494, -4.792 ] - [ -23.001, -26.480, -28.467, -29.402, -29.600, -29.286, -28.623, -25.579, -19.958, -11.962 ] - [ -6.364, -8.916, -10.399, -11.149, -11.406, -11.339, -11.061, -9.658, -7.160, -3.950 ] - [ -5.737, -8.092, -9.483, -10.213, -10.494, -10.474, -10.259, -9.072, -6.874, -3.948 ] - [ -5.814, -7.967, -9.213, -9.842, -10.054, -9.989, -9.748, -8.550, -6.420, -3.632 ] - [ -9.044, -11.209, -12.483, -13.142, -13.381, -13.335, -13.098, -11.816, -9.324, -5.506 ] - [ -17.648, -21.100, -23.085, -24.035, -24.263, -23.996, -23.399, -20.653, -15.735, -9.176 ] - [ -5.936, -8.020, -9.190, -9.739, -9.870, -9.728, -9.413, -8.028, -5.725, -3.012 ] - [ -14.470, -17.501, -19.232, -20.052, -20.242, -20.005, -19.485, -17.121, -12.916, -7.300 ] - [ -7.831, -10.234, -11.603, -12.256, -12.421, -12.261, -11.890, -10.220, -7.387, -3.893 ] - [ -6.655, -8.863, -10.117, -10.716, -10.871, -10.731, -10.404, -8.927, -6.441, -3.419 ] - [ -18.908, -22.267, -24.216, -25.168, -25.423, -25.197, -24.649, -22.051, -17.286, -10.651 ] - [ -6.935, -8.872, -9.954, -10.447, -10.539, -10.367, -10.025, -8.559, -6.117, -3.188 ] - [ -15.555, -18.338, -19.920, -20.656, -20.801, -20.541, -20.009, -17.619, -13.320, -7.487 ] - [ -8.925, -11.199, -12.489, -13.091, -13.221, -13.033, -12.637, -10.878, -7.852, -4.080 ] - [ -7.637, -9.728, -10.907, -11.455, -11.573, -11.402, -11.045, -9.475, -6.811, -3.549 ] - [ -20.356, -23.472, -25.274, -26.140, -26.346, -26.094, -25.529, -22.887, -17.974, -10.963 ] - [ -19.549, -22.726, -24.562, -25.455, -25.685, -25.459, -24.923, -22.402, -17.815, -11.901 ] - [ -6.785, -10.151, -12.063, -13.011, -13.327, -13.242, -12.911, -11.311, -8.683, -8.479 ] - [ -15.798, -18.318, -19.755, -20.422, -20.548, -20.301, -19.801, -17.566, -13.614, -9.033 ] - [ -5.575, -8.451, -10.115, -10.967, -11.282, -11.250, -10.995, -9.631, -7.142, -3.724 ] - [ -11.982, -14.267, -15.554, -16.139, -16.237, -16.003, -15.550, -13.584, -10.208, -6.243 ] - [ -3.849, -5.655, -6.675, -7.163, -7.297, -7.201, -6.962, -5.881, -4.074, -1.853 ] - [ -8.328, -10.735, -12.114, -12.782, -12.963, -12.819, -12.464, -10.828, -7.988, -4.354 ] - [ -6.827, -8.840, -9.974, -10.508, -10.637, -10.502, -10.196, -8.834, -6.505, -3.515 ] - [ -1.029, -2.310, -3.039, -3.403, -3.532, -3.510, -3.396, -2.830, -1.883, -0.813 ] - [ -7.909, -9.589, -10.510, -10.908, -10.950, -10.757, -10.412, -8.984, -6.605, -3.723 ] - [ -0.945, -2.064, -2.695, -3.007, -3.113, -3.087, -2.981, -2.467, -1.619, -0.653 ] - [ -2.773, -3.980, -4.676, -5.031, -5.157, -5.132, -5.012, -4.381, -3.194, -1.396 ] - [ -3.448, -6.866, -8.824, -9.813, -10.169, -10.124, -9.833, -8.345, -5.825, -2.871 ] - [ -2.100, -5.429, -7.346, -8.327, -8.701, -8.694, -8.453, -7.153, -4.942, -2.391 ] - [ -1.212, -4.083, -5.713, -6.532, -6.835, -6.814, -6.599, -5.498, -3.690, -1.667 ] - [ -4.369, -6.536, -7.777, -8.391, -8.589, -8.510, -8.257, -7.039, -4.937, -2.371 ] - [ -2.542, -4.215, -5.151, -5.595, -5.717, -5.634, -5.421, -4.467, -2.914, -1.265 ] - [ -8.085, -10.492, -11.846, -12.476, -12.617, -12.433, -12.042, -10.314, -7.372, -3.725 ] - [ -1.667, -2.894, -3.563, -3.862, -3.921, -3.829, -3.647, -2.904, -1.822, -0.668 ] "PBE0/def2-QZVP": - [ -13.246, -18.051, -20.750, -22.001, -22.267, -21.870, -21.043, -17.400, -11.337, -4.629 ] - [ -20.620, -24.430, -26.593, -27.600, -27.802, -27.455, -26.741, -23.563, -18.001, -10.806 ] - [ -30.005, -34.279, -36.719, -37.865, -38.099, -37.699, -36.867, -33.067, -26.113, -16.454 ] - [ -19.862, -23.987, -26.338, -27.445, -27.687, -27.333, -26.580, -23.172, -17.163, -9.531 ] - [ -19.129, -22.353, -24.185, -25.042, -25.224, -24.948, -24.368, -21.767, -17.165, -10.977 ] - [ -10.388, -14.002, -16.076, -17.077, -17.347, -17.134, -16.614, -14.290, -10.513, -6.146 ] - [ -15.836, -19.262, -21.214, -22.137, -22.354, -22.093, -21.520, -18.944, -14.491, -8.822 ] - [ -22.563, -26.496, -28.738, -29.794, -30.024, -29.689, -28.975, -25.734, -19.965, -12.313 ] - [ -9.030, -12.338, -14.273, -15.257, -15.586, -15.473, -15.074, -13.119, -9.724, -5.569 ] - [ -13.558, -16.777, -18.632, -19.539, -19.796, -19.615, -19.150, -16.974, -13.183, -8.300 ] - [ -20.261, -24.011, -26.186, -27.254, -27.549, -27.313, -26.722, -23.918, -18.848, -12.014 ] - [ -13.307, -16.661, -18.604, -19.562, -19.842, -19.666, -19.190, -16.932, -12.965, -7.873 ] - [ -10.014, -12.989, -14.705, -15.552, -15.807, -15.672, -15.287, -13.458, -10.320, -6.425 ] - [ -22.638, -25.535, -27.227, -28.062, -28.289, -28.090, -27.596, -25.154, -20.309, -12.850 ] - [ -5.802, -8.826, -10.663, -11.641, -12.011, -11.962, -11.637, -9.896, -6.868, -3.416 ] - [ -11.349, -15.656, -18.075, -19.231, -19.559, -19.357, -18.828, -16.439, -12.527, -7.794 ] - [ -13.158, -16.541, -18.462, -19.367, -19.577, -19.322, -18.769, -16.320, -12.229, -7.277 ] - [ -25.536, -29.634, -31.975, -33.075, -33.302, -32.926, -32.145, -28.621, -22.359, -14.088 ] - [ -13.151, -15.998, -17.613, -18.367, -18.525, -18.281, -17.771, -15.508, -11.602, -6.646 ] - [ -9.787, -12.445, -14.013, -14.818, -15.094, -15.006, -14.672, -12.930, -9.597, -4.963 ] - [ -15.887, -19.234, -21.133, -22.024, -22.221, -21.952, -21.380, -18.846, -14.542, -9.152 ] - [ -13.176, -17.087, -19.383, -20.535, -20.892, -20.710, -20.170, -17.537, -12.900, -7.225 ] - [ -16.012, -19.403, -21.363, -22.322, -22.587, -22.381, -21.867, -19.462, -15.247, -9.793 ] - [ -15.073, -18.336, -20.211, -21.106, -21.318, -21.061, -20.491, -17.889, -13.317, -7.526 ] - [ -16.577, -20.512, -22.834, -24.013, -24.391, -24.209, -23.639, -20.748, -15.360, -8.273 ] - [ -10.015, -13.430, -15.458, -16.509, -16.886, -16.801, -16.400, -14.262, -10.312, -5.227 ] - [ -16.200, -19.817, -21.925, -22.969, -23.265, -23.041, -22.464, -19.687, -14.644, -8.103 ] - [ -7.610, -10.748, -12.591, -13.529, -13.844, -13.739, -13.359, -11.465, -8.184, -4.337 ] - [ -16.450, -20.695, -23.220, -24.521, -24.965, -24.817, -24.262, -21.289, -15.648, -8.152 ] - [ -17.424, -20.662, -22.604, -23.585, -23.867, -23.653, -23.104, -20.474, -15.787, -9.764 ] - [ -17.760, -21.592, -23.939, -25.169, -25.575, -25.388, -24.789, -21.707, -15.923, -8.502 ] - [ -23.207, -27.164, -29.447, -30.532, -30.770, -30.416, -29.661, -26.210, -20.034, -12.006 ] - [ -15.873, -19.236, -21.161, -22.074, -22.283, -22.013, -21.429, -18.806, -14.303, -8.710 ] - [ -16.083, -19.508, -21.508, -22.499, -22.783, -22.582, -22.057, -19.557, -15.114, -9.401 ] - [ -14.422, -17.459, -19.292, -20.226, -20.505, -20.323, -19.828, -17.418, -13.162, -7.846 ] - [ -24.463, -28.557, -30.832, -31.845, -31.999, -31.580, -30.787, -27.392, -21.523, -13.500 ] - [ -22.914, -27.352, -29.824, -30.944, -31.138, -30.704, -29.853, -26.102, -19.477, -10.727 ] - [ -33.808, -39.437, -42.547, -43.928, -44.124, -43.513, -42.364, -37.316, -28.188, -15.580 ] - [ -14.884, -18.256, -20.159, -21.048, -21.242, -20.972, -20.400, -17.858, -13.468, -7.809 ] - [ -12.659, -15.902, -17.740, -18.610, -18.821, -18.594, -18.084, -15.785, -11.831, -6.825 ] - [ -10.799, -13.703, -15.341, -16.112, -16.295, -16.093, -15.645, -13.639, -10.236, -5.939 ] - [ -15.325, -18.371, -20.084, -20.877, -21.042, -20.785, -20.254, -17.895, -13.733, -8.062 ] - [ -24.426, -28.830, -31.321, -32.479, -32.716, -32.326, -31.519, -27.888, -21.409, -12.661 ] - [ -19.964, -23.852, -26.043, -27.061, -27.271, -26.934, -26.235, -23.095, -17.539, -10.180 ] - [ -18.154, -21.704, -23.721, -24.671, -24.884, -24.597, -23.979, -21.189, -16.245, -9.643 ] - [ -24.907, -28.249, -30.112, -30.950, -31.079, -30.725, -30.047, -27.050, -21.557, -13.464 ] - [ -37.784, -43.110, -46.056, -47.367, -47.553, -46.971, -45.872, -41.010, -32.059, -19.114 ] - [ -9.490, -11.925, -13.282, -13.905, -14.037, -13.848, -13.456, -11.756, -8.919, -5.361 ] - [ -13.788, -16.773, -18.430, -19.175, -19.301, -19.015, -18.465, -16.110, -12.116, -7.003 ] - [ -12.339, -15.843, -17.786, -18.672, -18.857, -18.582, -18.022, -15.628, -11.697, -6.836 ] - [ -24.224, -28.929, -31.571, -32.782, -33.001, -32.543, -31.631, -27.570, -20.347, -10.861 ] - [ -23.198, -27.185, -29.441, -30.489, -30.698, -30.332, -29.580, -26.201, -20.111, -11.766 ] - [ -12.298, -15.232, -16.878, -17.634, -17.783, -17.528, -17.011, -14.753, -10.926, -6.153 ] - [ -14.795, -17.900, -19.665, -20.491, -20.664, -20.391, -19.821, -17.268, -12.776, -6.986 ] - [ -13.195, -16.040, -17.651, -18.399, -18.550, -18.295, -17.773, -15.455, -11.429, -6.305 ] - [ -22.711, -25.850, -27.621, -28.426, -28.555, -28.222, -27.579, -24.746, -19.641, -12.333 ] - [ -13.023, -16.208, -17.987, -18.813, -19.000, -18.769, -18.278, -16.119, -12.451, -7.589 ] - [ -19.619, -22.960, -24.855, -25.743, -25.934, -25.648, -25.043, -22.321, -17.450, -10.749 ] - [ -16.774, -19.999, -21.837, -22.713, -22.925, -22.685, -22.146, -19.688, -15.308, -9.389 ] - [ -19.985, -22.879, -24.515, -25.274, -25.425, -25.160, -24.620, -22.183, -17.689, -11.083 ] - [ -5.434, -7.594, -8.817, -9.403, -9.560, -9.439, -9.143, -7.821, -5.638, -3.077 ] - [ -5.518, -7.637, -8.837, -9.420, -9.593, -9.502, -9.246, -8.045, -6.018, -3.492 ] - [ -12.420, -15.716, -17.611, -18.535, -18.793, -18.605, -18.126, -15.889, -11.975, -6.923 ] - [ -17.094, -19.656, -21.109, -21.788, -21.933, -21.714, -21.251, -19.133, -15.193, -9.327 ] - [ -7.647, -10.278, -11.804, -12.574, -12.829, -12.736, -12.416, -10.864, -8.108, -4.570 ] - [ -21.940, -25.267, -27.121, -27.943, -28.046, -27.653, -26.926, -23.761, -18.090, -10.233 ] - [ -6.402, -8.878, -10.293, -10.984, -11.190, -11.082, -10.771, -9.315, -6.836, -3.775 ] - [ -5.950, -8.222, -9.540, -10.207, -10.435, -10.372, -10.122, -8.876, -6.683, -3.871 ] - [ -5.438, -7.562, -8.782, -9.390, -9.587, -9.514, -9.270, -8.093, -6.058, -3.475 ] - [ -8.345, -10.434, -11.635, -12.226, -12.405, -12.308, -12.031, -10.684, -8.229, -4.754 ] - [ -17.573, -20.952, -22.871, -23.764, -23.945, -23.639, -23.012, -20.217, -15.324, -8.957 ] - [ -5.562, -7.672, -8.856, -9.413, -9.548, -9.409, -9.100, -7.740, -5.519, -2.949 ] - [ -13.803, -16.837, -18.569, -19.389, -19.579, -19.343, -18.826, -16.485, -12.372, -6.997 ] - [ -6.939, -9.418, -10.844, -11.539, -11.738, -11.606, -11.261, -9.666, -6.966, -3.708 ] - [ -6.080, -8.339, -9.626, -10.247, -10.418, -10.291, -9.976, -8.542, -6.153, -3.311 ] - [ -18.910, -22.235, -24.148, -25.066, -25.289, -25.035, -24.463, -21.820, -17.062, -10.584 ] - [ -5.988, -8.023, -9.174, -9.717, -9.847, -9.705, -9.390, -7.999, -5.696, -2.999 ] - [ -14.120, -17.000, -18.656, -19.448, -19.636, -19.410, -18.908, -16.595, -12.448, -6.951 ] - [ -7.477, -9.886, -11.276, -11.955, -12.146, -12.007, -11.653, -10.008, -7.172, -3.729 ] - [ -6.529, -8.727, -9.983, -10.587, -10.747, -10.610, -10.284, -8.798, -6.290, -3.297 ] - [ -19.499, -22.688, -24.537, -25.434, -25.659, -25.417, -24.858, -22.226, -17.372, -10.610 ] - [ -19.925, -22.907, -24.577, -25.326, -25.432, -25.098, -24.467, -21.711, -16.806, -10.062 ] - [ -6.163, -9.478, -11.323, -12.195, -12.433, -12.273, -11.870, -10.083, -7.197, -3.704 ] - [ -14.910, -17.342, -18.696, -19.290, -19.350, -19.044, -18.493, -16.135, -11.990, -6.416 ] - [ -5.294, -8.061, -9.619, -10.373, -10.601, -10.494, -10.179, -8.711, -6.234, -3.129 ] - [ -10.904, -13.130, -14.365, -14.906, -14.966, -14.700, -14.221, -12.200, -8.760, -4.408 ] - [ -3.324, -5.092, -6.083, -6.551, -6.672, -6.570, -6.333, -5.286, -3.598, -1.631 ] - [ -8.908, -11.219, -12.517, -13.112, -13.230, -13.031, -12.629, -10.883, -7.953, -4.312 ] - [ -6.650, -8.646, -9.763, -10.283, -10.400, -10.255, -9.942, -8.573, -6.281, -3.412 ] - [ -0.849, -2.126, -2.847, -3.201, -3.319, -3.290, -3.170, -2.606, -1.701, -0.725 ] - [ -6.552, -8.240, -9.167, -9.568, -9.613, -9.422, -9.080, -7.668, -5.344, -2.580 ] - [ -0.570, -1.703, -2.341, -2.658, -2.769, -2.750, -2.653, -2.176, -1.406, -0.567 ] - [ -1.961, -3.144, -3.817, -4.152, -4.262, -4.227, -4.102, -3.494, -2.427, -1.008 ] - [ -3.927, -7.254, -9.118, -10.017, -10.291, -10.176, -9.825, -8.223, -5.663, -2.782 ] - [ -2.640, -5.872, -7.691, -8.581, -8.874, -8.797, -8.498, -7.089, -4.841, -2.353 ] - [ -1.347, -4.154, -5.717, -6.472, -6.719, -6.651, -6.398, -5.237, -3.445, -1.547 ] - [ -4.028, -6.245, -7.508, -8.128, -8.324, -8.240, -7.983, -6.767, -4.721, -2.295 ] - [ -2.284, -3.985, -4.935, -5.385, -5.508, -5.423, -5.210, -4.267, -2.772, -1.214 ] - [ -8.127, -10.523, -11.863, -12.475, -12.596, -12.392, -11.980, -10.206, -7.252, -3.681 ] - [ -0.931, -2.234, -2.957, -3.298, -3.391, -3.329, -3.175, -2.514, -1.547, -0.566 ] "TPSS/def2-QZVP": - [ -10.550, -15.948, -19.166, -20.851, -21.461, -21.327, -20.690, -17.316, -11.286, -4.624 ] - [ -18.261, -22.610, -25.193, -26.514, -26.941, -26.751, -26.145, -23.121, -17.690, -10.667 ] - [ -27.144, -32.034, -34.986, -36.539, -37.086, -36.917, -36.250, -32.694, -25.850, -16.333 ] - [ -16.905, -21.664, -24.536, -26.056, -26.612, -26.488, -25.900, -22.730, -16.845, -9.402 ] - [ -17.260, -20.931, -23.091, -24.182, -24.527, -24.359, -23.852, -21.374, -16.920, -10.857 ] - [ -9.773, -13.509, -15.645, -16.667, -16.941, -16.728, -16.213, -13.982, -10.431, -6.137 ] - [ -13.760, -17.618, -19.889, -21.041, -21.415, -21.264, -20.766, -18.331, -14.077, -8.631 ] - [ -19.824, -24.315, -27.003, -28.403, -28.890, -28.740, -28.158, -25.125, -19.535, -12.146 ] - [ -6.698, -10.380, -12.600, -13.799, -14.289, -14.292, -13.984, -12.281, -9.243, -5.375 ] - [ -11.650, -15.245, -17.371, -18.467, -18.858, -18.772, -18.379, -16.371, -12.818, -8.125 ] - [ -17.725, -21.980, -24.545, -25.904, -26.410, -26.328, -25.851, -23.261, -18.436, -11.859 ] - [ -11.425, -15.183, -17.420, -18.585, -19.010, -18.937, -18.535, -16.443, -12.701, -7.790 ] - [ -8.554, -11.892, -13.867, -14.895, -15.275, -15.227, -14.911, -13.220, -10.249, -6.414 ] - [ -21.014, -24.095, -25.902, -26.809, -27.081, -26.920, -26.464, -24.163, -19.641, -12.593 ] - [ -4.408, -7.563, -9.500, -10.567, -11.020, -11.049, -10.808, -9.334, -6.658, -3.356 ] - [ -9.932, -14.451, -16.993, -18.216, -18.600, -18.454, -17.982, -15.833, -12.264, -7.666 ] - [ -13.156, -16.779, -18.848, -19.831, -20.069, -19.807, -19.230, -16.700, -12.590, -7.574 ] - [ -24.039, -28.562, -31.238, -32.585, -32.984, -32.720, -32.004, -28.527, -22.267, -14.084 ] - [ -11.688, -14.882, -16.750, -17.682, -17.962, -17.800, -17.345, -15.177, -11.421, -6.619 ] - [ -8.469, -11.413, -13.188, -14.139, -14.523, -14.518, -14.255, -12.694, -9.630, -5.184 ] - [ -14.636, -18.303, -20.427, -21.466, -21.755, -21.538, -20.995, -18.502, -14.316, -9.060 ] - [ -10.077, -14.441, -17.102, -18.544, -19.137, -19.146, -18.759, -16.471, -12.241, -6.944 ] - [ -14.559, -18.303, -20.518, -21.652, -22.033, -21.901, -21.437, -19.118, -15.048, -9.718 ] - [ -12.982, -16.743, -19.007, -20.198, -20.628, -20.526, -20.067, -17.638, -13.194, -7.526 ] - [ -12.927, -17.572, -20.498, -22.175, -22.959, -23.105, -22.789, -20.340, -15.218, -8.297 ] - [ -7.889, -11.836, -14.274, -15.638, -16.266, -16.380, -16.126, -14.241, -10.514, -5.536 ] - [ -13.407, -17.637, -20.245, -21.687, -22.297, -22.314, -21.914, -19.428, -14.557, -8.143 ] - [ -5.267, -8.818, -10.982, -12.162, -12.655, -12.681, -12.402, -10.707, -7.679, -4.095 ] - [ -11.902, -16.940, -20.162, -22.042, -22.967, -23.229, -23.007, -20.642, -15.393, -8.125 ] - [ -16.878, -20.134, -22.075, -23.050, -23.324, -23.109, -22.577, -20.057, -15.629, -9.733 ] - [ -15.740, -19.831, -22.386, -23.784, -24.331, -24.258, -23.757, -20.929, -15.514, -8.439 ] - [ -22.433, -26.746, -29.317, -30.618, -31.008, -30.753, -30.054, -26.625, -20.371, -12.263 ] - [ -15.288, -18.922, -21.043, -22.087, -22.376, -22.147, -21.581, -18.945, -14.441, -8.855 ] - [ -15.203, -18.950, -21.189, -22.351, -22.751, -22.623, -22.145, -19.693, -15.287, -9.582 ] - [ -14.592, -17.591, -19.379, -20.272, -20.515, -20.311, -19.806, -17.426, -13.296, -7.982 ] - [ -23.026, -27.477, -29.999, -31.183, -31.459, -31.139, -30.430, -27.288, -21.883, -14.623 ] - [ -19.342, -24.395, -27.419, -29.012, -29.597, -29.475, -28.868, -25.546, -19.153, -10.612 ] - [ -29.440, -35.715, -39.462, -41.443, -42.184, -42.053, -41.315, -37.119, -28.550, -16.070 ] - [ -12.814, -16.565, -18.760, -19.868, -20.227, -20.080, -19.604, -17.281, -13.176, -7.806 ] - [ -10.689, -14.280, -16.383, -17.451, -17.810, -17.693, -17.273, -15.186, -11.520, -6.786 ] - [ -9.633, -12.803, -14.634, -15.538, -15.813, -15.679, -15.292, -13.418, -10.221, -6.044 ] - [ -14.161, -17.539, -19.505, -20.490, -20.798, -20.649, -20.208, -18.060, -14.159, -8.660 ] - [ -21.365, -26.308, -29.239, -30.744, -31.249, -31.065, -30.418, -27.089, -20.922, -12.567 ] - [ -16.838, -21.250, -23.876, -25.243, -25.728, -25.601, -25.063, -22.215, -16.964, -10.032 ] - [ -16.565, -20.496, -22.797, -23.949, -24.304, -24.117, -23.569, -20.909, -16.153, -9.765 ] - [ -22.982, -26.823, -29.091, -30.247, -30.621, -30.453, -29.916, -27.168, -21.889, -14.029 ] - [ -33.326, -39.251, -42.798, -44.685, -45.401, -45.293, -44.607, -40.644, -32.420, -20.008 ] - [ -8.667, -11.320, -12.819, -13.533, -13.720, -13.566, -13.201, -11.574, -8.878, -5.399 ] - [ -12.318, -15.697, -17.649, -18.608, -18.887, -18.708, -18.232, -16.011, -12.168, -7.168 ] - [ -10.823, -14.512, -16.568, -17.532, -17.779, -17.560, -17.062, -14.894, -11.334, -6.720 ] - [ -21.698, -26.851, -29.921, -31.511, -32.049, -31.847, -31.133, -27.398, -20.283, -10.856 ] - [ -21.262, -25.657, -28.257, -29.576, -29.989, -29.772, -29.124, -25.888, -19.871, -11.708 ] - [ -11.210, -14.412, -16.251, -17.140, -17.375, -17.174, -16.690, -14.485, -10.762, -6.119 ] - [ -13.790, -17.157, -19.137, -20.129, -20.425, -20.239, -19.732, -17.277, -12.869, -7.146 ] - [ -12.366, -15.445, -17.238, -18.121, -18.367, -18.177, -17.700, -15.450, -11.485, -6.405 ] - [ -21.494, -24.964, -26.979, -27.963, -28.225, -27.996, -27.442, -24.844, -20.162, -16.085 ] - [ -12.277, -15.610, -17.486, -18.388, -18.643, -18.487, -18.081, -16.216, -13.036, -9.038 ] - [ -16.964, -20.800, -23.081, -24.265, -24.684, -24.570, -24.092, -21.640, -17.071, -10.694 ] - [ -14.279, -17.958, -20.143, -21.280, -21.695, -21.607, -21.181, -18.979, -14.909, -9.302 ] - [ -18.359, -21.675, -23.637, -24.646, -24.984, -24.857, -24.429, -22.249, -18.046, -11.677 ] - [ -4.223, -6.609, -7.995, -8.692, -8.930, -8.872, -8.630, -7.474, -5.525, -3.126 ] - [ -4.334, -6.575, -7.865, -8.519, -8.758, -8.740, -8.561, -7.577, -5.826, -3.443 ] - [ -10.590, -14.198, -16.312, -17.392, -17.766, -17.671, -17.274, -15.263, -11.696, -6.933 ] - [ -16.353, -19.213, -20.874, -21.701, -21.949, -21.806, -21.405, -19.434, -15.699, -9.971 ] - [ -6.034, -8.888, -10.580, -11.491, -11.872, -11.880, -11.644, -10.375, -7.961, -4.627 ] - [ -20.171, -24.030, -26.328, -27.507, -27.887, -27.704, -27.134, -24.229, -18.723, -11.049 ] - [ -5.076, -7.756, -9.321, -10.120, -10.416, -10.392, -10.159, -8.926, -6.731, -3.820 ] - [ -4.546, -6.991, -8.437, -9.208, -9.531, -9.551, -9.378, -8.380, -6.496, -3.851 ] - [ -4.608, -6.844, -8.139, -8.812, -9.068, -9.048, -8.861, -7.879, -6.077, -3.551 ] - [ -7.675, -9.921, -11.235, -11.914, -12.170, -12.146, -11.940, -10.790, -8.582, -5.154 ] - [ -16.094, -19.854, -22.059, -23.159, -23.482, -23.270, -22.702, -19.991, -15.189, -8.947 ] - [ -4.992, -7.224, -8.476, -9.068, -9.225, -9.099, -8.806, -7.513, -5.425, -2.935 ] - [ -12.876, -16.179, -18.096, -19.035, -19.295, -19.098, -18.604, -16.306, -12.301, -7.060 ] - [ -6.325, -8.972, -10.505, -11.266, -11.506, -11.400, -11.075, -9.544, -6.968, -3.770 ] - [ -5.454, -7.845, -9.215, -9.885, -10.089, -9.985, -9.692, -8.339, -6.098, -3.330 ] - [ -17.268, -20.920, -23.073, -24.161, -24.500, -24.325, -23.807, -21.270, -16.687, -10.438 ] - [ -5.637, -7.787, -9.009, -9.595, -9.750, -9.624, -9.324, -7.974, -5.746, -3.070 ] - [ -13.562, -16.665, -18.481, -19.379, -19.633, -19.449, -18.971, -16.699, -12.609, -7.168 ] - [ -7.007, -9.590, -11.100, -11.860, -12.104, -12.001, -11.674, -10.087, -7.330, -3.895 ] - [ -6.076, -8.417, -9.768, -10.434, -10.635, -10.526, -10.222, -8.796, -6.378, -3.407 ] - [ -18.214, -21.679, -23.741, -24.798, -25.139, -24.980, -24.481, -21.959, -17.245, -10.648 ] - [ -17.881, -21.388, -23.481, -24.557, -24.909, -24.753, -24.252, -21.716, -17.050, -11.036 ] - [ -5.257, -8.740, -10.700, -11.661, -11.984, -11.917, -11.618, -10.171, -7.772, -7.213 ] - [ -13.343, -16.251, -17.969, -18.832, -19.091, -18.929, -18.487, -16.341, -12.487, -7.987 ] - [ -4.317, -7.210, -8.873, -9.721, -10.048, -10.047, -9.839, -8.681, -6.519, -3.457 ] - [ -9.848, -12.476, -14.002, -14.748, -14.949, -14.780, -14.372, -12.484, -9.240, -5.410 ] - [ -2.734, -4.632, -5.703, -6.228, -6.395, -6.339, -6.150, -5.248, -3.716, -1.750 ] - [ -7.452, -10.055, -11.549, -12.275, -12.478, -12.338, -11.984, -10.371, -7.679, -4.266 ] - [ -5.935, -8.082, -9.288, -9.854, -10.003, -9.882, -9.593, -8.335, -6.233, -3.455 ] - [ -0.202, -1.549, -2.323, -2.724, -2.893, -2.920, -2.856, -2.451, -1.700, -0.764 ] - [ -6.032, -7.989, -9.097, -9.615, -9.738, -9.601, -9.299, -7.985, -5.814, -3.212 ] - [ -0.141, -1.302, -1.969, -2.326, -2.487, -2.519, -2.477, -2.143, -1.482, -0.621 ] - [ -1.784, -3.020, -3.737, -4.119, -4.282, -4.298, -4.228, -3.758, -2.793, -1.249 ] - [ -2.243, -5.738, -7.728, -8.737, -9.119, -9.122, -8.893, -7.649, -5.481, -2.778 ] - [ -0.966, -4.357, -6.299, -7.299, -7.705, -7.753, -7.582, -6.541, -4.666, -2.327 ] - [ -0.026, -2.946, -4.604, -5.453, -5.805, -5.852, -5.714, -4.888, -3.409, -1.598 ] - [ -3.177, -5.391, -6.654, -7.295, -7.540, -7.520, -7.341, -6.376, -4.609, -2.290 ] - [ -1.774, -3.541, -4.526, -4.994, -5.137, -5.078, -4.893, -4.061, -2.708, -1.219 ] - [ -7.216, -9.820, -11.291, -11.977, -12.140, -11.961, -11.565, -9.859, -7.069, -3.643 ] - [ -0.747, -2.084, -2.824, -3.181, -3.290, -3.246, -3.117, -2.525, -1.628, -0.620 ]