--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: S66x8 references: "10.1021/ct2002946": "Řezáč, J.; Riley, K. E.; Hobza, P. J. Chem. Theory Comput. 2011, 7, 2427–2438." text: "CCSD(T)/CBS interaction energies in organic noncovalent complexes - dissociation curves" method_geometry: | Dissocation curves constructed by scaling the intermolecular distance in MP2/cc-pVTZ geometry (point 1.00) method_energy: | Composite CCSD(T)/CBS, CP-corrected, Helgaker extrapolation, frozen core: HF/aug-cc-pVQZ dMP2/aug-cc-pVTZ -> aug-cc-pVQZ dCCSD(T)/aug-cc-pVDZ geoms_with_metadata: yes groups_by: by the type of the interaction groups: - H-bonds - dispersion - others 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 Water ... Water 0.90 curve: 01 curve_name: Water ... Water curve_x: 0.90 shortname: 01_Water-Water_0.90 geometry: S66x8:01_0.90 reference_value: -4.573 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 01 Water ... Water 0.95 curve: 01 curve_name: Water ... Water curve_x: 0.95 shortname: 01_Water-Water_0.95 geometry: S66x8:01_0.95 reference_value: -4.884 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 01 Water ... Water 1.00 curve: 01 curve_name: Water ... Water curve_x: 1.00 shortname: 01_Water-Water_1.00 geometry: S66x8:01_1.00 reference_value: -4.894 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 01 Water ... Water 1.05 curve: 01 curve_name: Water ... Water curve_x: 1.05 shortname: 01_Water-Water_1.05 geometry: S66x8:01_1.05 reference_value: -4.723 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 01 Water ... Water 1.10 curve: 01 curve_name: Water ... Water curve_x: 1.10 shortname: 01_Water-Water_1.10 geometry: S66x8:01_1.10 reference_value: -4.451 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 01 Water ... Water 1.25 curve: 01 curve_name: Water ... Water curve_x: 1.25 shortname: 01_Water-Water_1.25 geometry: S66x8:01_1.25 reference_value: -3.457 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 01 Water ... Water 1.50 curve: 01 curve_name: Water ... Water curve_x: 1.50 shortname: 01_Water-Water_1.50 geometry: S66x8:01_1.50 reference_value: -2.108 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 01 Water ... Water 2.00 curve: 01 curve_name: Water ... Water curve_x: 2.00 shortname: 01_Water-Water_2.00 geometry: S66x8:01_2.00 reference_value: -0.871 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 02 Water ... MeOH 0.90 curve: 02 curve_name: Water ... MeOH curve_x: 0.90 shortname: 02_Water-MeOH_0.90 geometry: S66x8:02_0.90 reference_value: -5.194 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 02 Water ... MeOH 0.95 curve: 02 curve_name: Water ... MeOH curve_x: 0.95 shortname: 02_Water-MeOH_0.95 geometry: S66x8:02_0.95 reference_value: -5.550 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 02 Water ... MeOH 1.00 curve: 02 curve_name: Water ... MeOH curve_x: 1.00 shortname: 02_Water-MeOH_1.00 geometry: S66x8:02_1.00 reference_value: -5.569 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 02 Water ... MeOH 1.05 curve: 02 curve_name: Water ... MeOH curve_x: 1.05 shortname: 02_Water-MeOH_1.05 geometry: S66x8:02_1.05 reference_value: -5.381 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 02 Water ... MeOH 1.10 curve: 02 curve_name: Water ... MeOH curve_x: 1.10 shortname: 02_Water-MeOH_1.10 geometry: S66x8:02_1.10 reference_value: -5.076 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 02 Water ... MeOH 1.25 curve: 02 curve_name: Water ... MeOH curve_x: 1.25 shortname: 02_Water-MeOH_1.25 geometry: S66x8:02_1.25 reference_value: -3.944 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 02 Water ... MeOH 1.50 curve: 02 curve_name: Water ... MeOH curve_x: 1.50 shortname: 02_Water-MeOH_1.50 geometry: S66x8:02_1.50 reference_value: -2.385 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 02 Water ... MeOH 2.00 curve: 02 curve_name: Water ... MeOH curve_x: 2.00 shortname: 02_Water-MeOH_2.00 geometry: S66x8:02_2.00 reference_value: -0.951 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 03 Water ... MeNH2 0.90 curve: 03 curve_name: Water ... MeNH2 curve_x: 0.90 shortname: 03_Water-MeNH2_0.90 geometry: S66x8:03_0.90 reference_value: -6.493 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 03 Water ... MeNH2 0.95 curve: 03 curve_name: Water ... MeNH2 curve_x: 0.95 shortname: 03_Water-MeNH2_0.95 geometry: S66x8:03_0.95 reference_value: -6.870 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 03 Water ... MeNH2 1.00 curve: 03 curve_name: Water ... MeNH2 curve_x: 1.00 shortname: 03_Water-MeNH2_1.00 geometry: S66x8:03_1.00 reference_value: -6.875 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 03 Water ... MeNH2 1.05 curve: 03 curve_name: Water ... MeNH2 curve_x: 1.05 shortname: 03_Water-MeNH2_1.05 geometry: S66x8:03_1.05 reference_value: -6.648 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 03 Water ... MeNH2 1.10 curve: 03 curve_name: Water ... MeNH2 curve_x: 1.10 shortname: 03_Water-MeNH2_1.10 geometry: S66x8:03_1.10 reference_value: -6.284 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 03 Water ... MeNH2 1.25 curve: 03 curve_name: Water ... MeNH2 curve_x: 1.25 shortname: 03_Water-MeNH2_1.25 geometry: S66x8:03_1.25 reference_value: -4.919 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 03 Water ... MeNH2 1.50 curve: 03 curve_name: Water ... MeNH2 curve_x: 1.50 shortname: 03_Water-MeNH2_1.50 geometry: S66x8:03_1.50 reference_value: -2.977 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 03 Water ... MeNH2 2.00 curve: 03 curve_name: Water ... MeNH2 curve_x: 2.00 shortname: 03_Water-MeNH2_2.00 geometry: S66x8:03_2.00 reference_value: -1.140 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 04 Water ... Peptide 0.90 curve: 04 curve_name: Water ... Peptide curve_x: 0.90 shortname: 04_Water-Peptide_0.90 geometry: S66x8:04_0.90 reference_value: -7.634 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 04 Water ... Peptide 0.95 curve: 04 curve_name: Water ... Peptide curve_x: 0.95 shortname: 04_Water-Peptide_0.95 geometry: S66x8:04_0.95 reference_value: -8.055 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 04 Water ... Peptide 1.00 curve: 04 curve_name: Water ... Peptide curve_x: 1.00 shortname: 04_Water-Peptide_1.00 geometry: S66x8:04_1.00 reference_value: -8.075 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 04 Water ... Peptide 1.05 curve: 04 curve_name: Water ... Peptide curve_x: 1.05 shortname: 04_Water-Peptide_1.05 geometry: S66x8:04_1.05 reference_value: -7.843 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 04 Water ... Peptide 1.10 curve: 04 curve_name: Water ... Peptide curve_x: 1.10 shortname: 04_Water-Peptide_1.10 geometry: S66x8:04_1.10 reference_value: -7.462 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 04 Water ... Peptide 1.25 curve: 04 curve_name: Water ... Peptide curve_x: 1.25 shortname: 04_Water-Peptide_1.25 geometry: S66x8:04_1.25 reference_value: -5.994 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 04 Water ... Peptide 1.50 curve: 04 curve_name: Water ... Peptide curve_x: 1.50 shortname: 04_Water-Peptide_1.50 geometry: S66x8:04_1.50 reference_value: -3.832 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 04 Water ... Peptide 2.00 curve: 04 curve_name: Water ... Peptide curve_x: 2.00 shortname: 04_Water-Peptide_2.00 geometry: S66x8:04_2.00 reference_value: -1.436 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 05 MeOH ... MeOH 0.90 curve: 05 curve_name: MeOH ... MeOH curve_x: 0.90 shortname: 05_MeOH-MeOH_0.90 geometry: S66x8:05_0.90 reference_value: -5.279 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 05 MeOH ... MeOH 0.95 curve: 05 curve_name: MeOH ... MeOH curve_x: 0.95 shortname: 05_MeOH-MeOH_0.95 geometry: S66x8:05_0.95 reference_value: -5.691 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 05 MeOH ... MeOH 1.00 curve: 05 curve_name: MeOH ... MeOH curve_x: 1.00 shortname: 05_MeOH-MeOH_1.00 geometry: S66x8:05_1.00 reference_value: -5.745 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 05 MeOH ... MeOH 1.05 curve: 05 curve_name: MeOH ... MeOH curve_x: 1.05 shortname: 05_MeOH-MeOH_1.05 geometry: S66x8:05_1.05 reference_value: -5.578 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 05 MeOH ... MeOH 1.10 curve: 05 curve_name: MeOH ... MeOH curve_x: 1.10 shortname: 05_MeOH-MeOH_1.10 geometry: S66x8:05_1.10 reference_value: -5.283 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 05 MeOH ... MeOH 1.25 curve: 05 curve_name: MeOH ... MeOH curve_x: 1.25 shortname: 05_MeOH-MeOH_1.25 geometry: S66x8:05_1.25 reference_value: -4.141 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 05 MeOH ... MeOH 1.50 curve: 05 curve_name: MeOH ... MeOH curve_x: 1.50 shortname: 05_MeOH-MeOH_1.50 geometry: S66x8:05_1.50 reference_value: -2.524 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 05 MeOH ... MeOH 2.00 curve: 05 curve_name: MeOH ... MeOH curve_x: 2.00 shortname: 05_MeOH-MeOH_2.00 geometry: S66x8:05_2.00 reference_value: -1.009 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 06 MeOH ... MeNH2 0.90 curve: 06 curve_name: MeOH ... MeNH2 curve_x: 0.90 shortname: 06_MeOH-MeNH2_0.90 geometry: S66x8:06_0.90 reference_value: -6.972 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 06 MeOH ... MeNH2 0.95 curve: 06 curve_name: MeOH ... MeNH2 curve_x: 0.95 shortname: 06_MeOH-MeNH2_0.95 geometry: S66x8:06_0.95 reference_value: -7.472 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 06 MeOH ... MeNH2 1.00 curve: 06 curve_name: MeOH ... MeNH2 curve_x: 1.00 shortname: 06_MeOH-MeNH2_1.00 geometry: S66x8:06_1.00 reference_value: -7.540 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 06 MeOH ... MeNH2 1.05 curve: 06 curve_name: MeOH ... MeNH2 curve_x: 1.05 shortname: 06_MeOH-MeNH2_1.05 geometry: S66x8:06_1.05 reference_value: -7.335 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 06 MeOH ... MeNH2 1.10 curve: 06 curve_name: MeOH ... MeNH2 curve_x: 1.10 shortname: 06_MeOH-MeNH2_1.10 geometry: S66x8:06_1.10 reference_value: -6.967 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 06 MeOH ... MeNH2 1.25 curve: 06 curve_name: MeOH ... MeNH2 curve_x: 1.25 shortname: 06_MeOH-MeNH2_1.25 geometry: S66x8:06_1.25 reference_value: -5.503 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 06 MeOH ... MeNH2 1.50 curve: 06 curve_name: MeOH ... MeNH2 curve_x: 1.50 shortname: 06_MeOH-MeNH2_1.50 geometry: S66x8:06_1.50 reference_value: -3.349 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 06 MeOH ... MeNH2 2.00 curve: 06 curve_name: MeOH ... MeNH2 curve_x: 2.00 shortname: 06_MeOH-MeNH2_2.00 geometry: S66x8:06_2.00 reference_value: -1.274 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 07 MeOH ... Peptide 0.90 curve: 07 curve_name: MeOH ... Peptide curve_x: 0.90 shortname: 07_MeOH-Peptide_0.90 geometry: S66x8:07_0.90 reference_value: -7.629 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 07 MeOH ... Peptide 0.95 curve: 07 curve_name: MeOH ... Peptide curve_x: 0.95 shortname: 07_MeOH-Peptide_0.95 geometry: S66x8:07_0.95 reference_value: -8.140 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 07 MeOH ... Peptide 1.00 curve: 07 curve_name: MeOH ... Peptide curve_x: 1.00 shortname: 07_MeOH-Peptide_1.00 geometry: S66x8:07_1.00 reference_value: -8.220 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 07 MeOH ... Peptide 1.05 curve: 07 curve_name: MeOH ... Peptide curve_x: 1.05 shortname: 07_MeOH-Peptide_1.05 geometry: S66x8:07_1.05 reference_value: -8.024 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 07 MeOH ... Peptide 1.10 curve: 07 curve_name: MeOH ... Peptide curve_x: 1.10 shortname: 07_MeOH-Peptide_1.10 geometry: S66x8:07_1.10 reference_value: -7.660 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 07 MeOH ... Peptide 1.25 curve: 07 curve_name: MeOH ... Peptide curve_x: 1.25 shortname: 07_MeOH-Peptide_1.25 geometry: S66x8:07_1.25 reference_value: -6.182 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 07 MeOH ... Peptide 1.50 curve: 07 curve_name: MeOH ... Peptide curve_x: 1.50 shortname: 07_MeOH-Peptide_1.50 geometry: S66x8:07_1.50 reference_value: -3.648 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 07 MeOH ... Peptide 2.00 curve: 07 curve_name: MeOH ... Peptide curve_x: 2.00 shortname: 07_MeOH-Peptide_2.00 geometry: S66x8:07_2.00 reference_value: -1.096 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 08 MeOH ... Water 0.90 curve: 08 curve_name: MeOH ... Water curve_x: 0.90 shortname: 08_MeOH-Water_0.90 geometry: S66x8:08_0.90 reference_value: -4.587 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 08 MeOH ... Water 0.95 curve: 08 curve_name: MeOH ... Water curve_x: 0.95 shortname: 08_MeOH-Water_0.95 geometry: S66x8:08_0.95 reference_value: -4.952 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 08 MeOH ... Water 1.00 curve: 08 curve_name: MeOH ... Water curve_x: 1.00 shortname: 08_MeOH-Water_1.00 geometry: S66x8:08_1.00 reference_value: -4.997 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 08 MeOH ... Water 1.05 curve: 08 curve_name: MeOH ... Water curve_x: 1.05 shortname: 08_MeOH-Water_1.05 geometry: S66x8:08_1.05 reference_value: -4.847 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 08 MeOH ... Water 1.10 curve: 08 curve_name: MeOH ... Water curve_x: 1.10 shortname: 08_MeOH-Water_1.10 geometry: S66x8:08_1.10 reference_value: -4.586 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 08 MeOH ... Water 1.25 curve: 08 curve_name: MeOH ... Water curve_x: 1.25 shortname: 08_MeOH-Water_1.25 geometry: S66x8:08_1.25 reference_value: -3.589 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 08 MeOH ... Water 1.50 curve: 08 curve_name: MeOH ... Water curve_x: 1.50 shortname: 08_MeOH-Water_1.50 geometry: S66x8:08_1.50 reference_value: -2.199 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 08 MeOH ... Water 2.00 curve: 08 curve_name: MeOH ... Water curve_x: 2.00 shortname: 08_MeOH-Water_2.00 geometry: S66x8:08_2.00 reference_value: -0.907 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 09 MeNH2 ... MeOH 0.90 curve: 09 curve_name: MeNH2 ... MeOH curve_x: 0.90 shortname: 09_MeNH2-MeOH_0.90 geometry: S66x8:09_0.90 reference_value: -2.814 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 09 MeNH2 ... MeOH 0.95 curve: 09 curve_name: MeNH2 ... MeOH curve_x: 0.95 shortname: 09_MeNH2-MeOH_0.95 geometry: S66x8:09_0.95 reference_value: -3.041 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 09 MeNH2 ... MeOH 1.00 curve: 09 curve_name: MeNH2 ... MeOH curve_x: 1.00 shortname: 09_MeNH2-MeOH_1.00 geometry: S66x8:09_1.00 reference_value: -3.035 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 09 MeNH2 ... MeOH 1.05 curve: 09 curve_name: MeNH2 ... MeOH curve_x: 1.05 shortname: 09_MeNH2-MeOH_1.05 geometry: S66x8:09_1.05 reference_value: -2.896 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 09 MeNH2 ... MeOH 1.10 curve: 09 curve_name: MeNH2 ... MeOH curve_x: 1.10 shortname: 09_MeNH2-MeOH_1.10 geometry: S66x8:09_1.10 reference_value: -2.687 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 09 MeNH2 ... MeOH 1.25 curve: 09 curve_name: MeNH2 ... MeOH curve_x: 1.25 shortname: 09_MeNH2-MeOH_1.25 geometry: S66x8:09_1.25 reference_value: -1.976 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 09 MeNH2 ... MeOH 1.50 curve: 09 curve_name: MeNH2 ... MeOH curve_x: 1.50 shortname: 09_MeNH2-MeOH_1.50 geometry: S66x8:09_1.50 reference_value: -1.100 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 09 MeNH2 ... MeOH 2.00 curve: 09 curve_name: MeNH2 ... MeOH curve_x: 2.00 shortname: 09_MeNH2-MeOH_2.00 geometry: S66x8:09_2.00 reference_value: -0.393 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 10 MeNH2 ... MeNH2 0.90 curve: 10 curve_name: MeNH2 ... MeNH2 curve_x: 0.90 shortname: 10_MeNH2-MeNH2_0.90 geometry: S66x8:10_0.90 reference_value: -3.696 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 10 MeNH2 ... MeNH2 0.95 curve: 10 curve_name: MeNH2 ... MeNH2 curve_x: 0.95 shortname: 10_MeNH2-MeNH2_0.95 geometry: S66x8:10_0.95 reference_value: -4.093 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 10 MeNH2 ... MeNH2 1.00 curve: 10 curve_name: MeNH2 ... MeNH2 curve_x: 1.00 shortname: 10_MeNH2-MeNH2_1.00 geometry: S66x8:10_1.00 reference_value: -4.152 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 10 MeNH2 ... MeNH2 1.05 curve: 10 curve_name: MeNH2 ... MeNH2 curve_x: 1.05 shortname: 10_MeNH2-MeNH2_1.05 geometry: S66x8:10_1.05 reference_value: -4.008 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 10 MeNH2 ... MeNH2 1.10 curve: 10 curve_name: MeNH2 ... MeNH2 curve_x: 1.10 shortname: 10_MeNH2-MeNH2_1.10 geometry: S66x8:10_1.10 reference_value: -3.752 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 10 MeNH2 ... MeNH2 1.25 curve: 10 curve_name: MeNH2 ... MeNH2 curve_x: 1.25 shortname: 10_MeNH2-MeNH2_1.25 geometry: S66x8:10_1.25 reference_value: -2.793 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 10 MeNH2 ... MeNH2 1.50 curve: 10 curve_name: MeNH2 ... MeNH2 curve_x: 1.50 shortname: 10_MeNH2-MeNH2_1.50 geometry: S66x8:10_1.50 reference_value: -1.307 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 10 MeNH2 ... MeNH2 2.00 curve: 10 curve_name: MeNH2 ... MeNH2 curve_x: 2.00 shortname: 10_MeNH2-MeNH2_2.00 geometry: S66x8:10_2.00 reference_value: -0.387 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 11 MeNH2 ... Peptide 0.90 curve: 11 curve_name: MeNH2 ... Peptide curve_x: 0.90 shortname: 11_MeNH2-Peptide_0.90 geometry: S66x8:11_0.90 reference_value: -4.949 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 11 MeNH2 ... Peptide 0.95 curve: 11 curve_name: MeNH2 ... Peptide curve_x: 0.95 shortname: 11_MeNH2-Peptide_0.95 geometry: S66x8:11_0.95 reference_value: -5.356 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 11 MeNH2 ... Peptide 1.00 curve: 11 curve_name: MeNH2 ... Peptide curve_x: 1.00 shortname: 11_MeNH2-Peptide_1.00 geometry: S66x8:11_1.00 reference_value: -5.406 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 11 MeNH2 ... Peptide 1.05 curve: 11 curve_name: MeNH2 ... Peptide curve_x: 1.05 shortname: 11_MeNH2-Peptide_1.05 geometry: S66x8:11_1.05 reference_value: -5.236 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 11 MeNH2 ... Peptide 1.10 curve: 11 curve_name: MeNH2 ... Peptide curve_x: 1.10 shortname: 11_MeNH2-Peptide_1.10 geometry: S66x8:11_1.10 reference_value: -4.939 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 11 MeNH2 ... Peptide 1.25 curve: 11 curve_name: MeNH2 ... Peptide curve_x: 1.25 shortname: 11_MeNH2-Peptide_1.25 geometry: S66x8:11_1.25 reference_value: -3.209 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 11 MeNH2 ... Peptide 1.50 curve: 11 curve_name: MeNH2 ... Peptide curve_x: 1.50 shortname: 11_MeNH2-Peptide_1.50 geometry: S66x8:11_1.50 reference_value: -1.401 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 11 MeNH2 ... Peptide 2.00 curve: 11 curve_name: MeNH2 ... Peptide curve_x: 2.00 shortname: 11_MeNH2-Peptide_2.00 geometry: S66x8:11_2.00 reference_value: -0.455 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 12 MeNH2 ... Water 0.90 curve: 12 curve_name: MeNH2 ... Water curve_x: 0.90 shortname: 12_MeNH2-Water_0.90 geometry: S66x8:12_0.90 reference_value: -6.747 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 12 MeNH2 ... Water 0.95 curve: 12 curve_name: MeNH2 ... Water curve_x: 0.95 shortname: 12_MeNH2-Water_0.95 geometry: S66x8:12_0.95 reference_value: -7.203 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 12 MeNH2 ... Water 1.00 curve: 12 curve_name: MeNH2 ... Water curve_x: 1.00 shortname: 12_MeNH2-Water_1.00 geometry: S66x8:12_1.00 reference_value: -7.245 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 12 MeNH2 ... Water 1.05 curve: 12 curve_name: MeNH2 ... Water curve_x: 1.05 shortname: 12_MeNH2-Water_1.05 geometry: S66x8:12_1.05 reference_value: -7.029 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 12 MeNH2 ... Water 1.10 curve: 12 curve_name: MeNH2 ... Water curve_x: 1.10 shortname: 12_MeNH2-Water_1.10 geometry: S66x8:12_1.10 reference_value: -6.657 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 12 MeNH2 ... Water 1.25 curve: 12 curve_name: MeNH2 ... Water curve_x: 1.25 shortname: 12_MeNH2-Water_1.25 geometry: S66x8:12_1.25 reference_value: -5.222 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 12 MeNH2 ... Water 1.50 curve: 12 curve_name: MeNH2 ... Water curve_x: 1.50 shortname: 12_MeNH2-Water_1.50 geometry: S66x8:12_1.50 reference_value: -3.153 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 12 MeNH2 ... Water 2.00 curve: 12 curve_name: MeNH2 ... Water curve_x: 2.00 shortname: 12_MeNH2-Water_2.00 geometry: S66x8:12_2.00 reference_value: -1.195 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 13 Peptide ... MeOH 0.90 curve: 13 curve_name: Peptide ... MeOH curve_x: 0.90 shortname: 13_Peptide-MeOH_0.90 geometry: S66x8:13_0.90 reference_value: -5.673 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 13 Peptide ... MeOH 0.95 curve: 13 curve_name: Peptide ... MeOH curve_x: 0.95 shortname: 13_Peptide-MeOH_0.95 geometry: S66x8:13_0.95 reference_value: -6.107 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 13 Peptide ... MeOH 1.00 curve: 13 curve_name: Peptide ... MeOH curve_x: 1.00 shortname: 13_Peptide-MeOH_1.00 geometry: S66x8:13_1.00 reference_value: -6.180 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 13 Peptide ... MeOH 1.05 curve: 13 curve_name: Peptide ... MeOH curve_x: 1.05 shortname: 13_Peptide-MeOH_1.05 geometry: S66x8:13_1.05 reference_value: -6.027 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 13 Peptide ... MeOH 1.10 curve: 13 curve_name: Peptide ... MeOH curve_x: 1.10 shortname: 13_Peptide-MeOH_1.10 geometry: S66x8:13_1.10 reference_value: -5.741 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 13 Peptide ... MeOH 1.25 curve: 13 curve_name: Peptide ... MeOH curve_x: 1.25 shortname: 13_Peptide-MeOH_1.25 geometry: S66x8:13_1.25 reference_value: -4.604 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 13 Peptide ... MeOH 1.50 curve: 13 curve_name: Peptide ... MeOH curve_x: 1.50 shortname: 13_Peptide-MeOH_1.50 geometry: S66x8:13_1.50 reference_value: -2.946 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 13 Peptide ... MeOH 2.00 curve: 13 curve_name: Peptide ... MeOH curve_x: 2.00 shortname: 13_Peptide-MeOH_2.00 geometry: S66x8:13_2.00 reference_value: -1.303 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 14 Peptide ... MeNH2 0.90 curve: 14 curve_name: Peptide ... MeNH2 curve_x: 0.90 shortname: 14_Peptide-MeNH2_0.90 geometry: S66x8:14_0.90 reference_value: -6.812 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 14 Peptide ... MeNH2 0.95 curve: 14 curve_name: Peptide ... MeNH2 curve_x: 0.95 shortname: 14_Peptide-MeNH2_0.95 geometry: S66x8:14_0.95 reference_value: -7.341 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 14 Peptide ... MeNH2 1.00 curve: 14 curve_name: Peptide ... MeNH2 curve_x: 1.00 shortname: 14_Peptide-MeNH2_1.00 geometry: S66x8:14_1.00 reference_value: -7.451 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 14 Peptide ... MeNH2 1.05 curve: 14 curve_name: Peptide ... MeNH2 curve_x: 1.05 shortname: 14_Peptide-MeNH2_1.05 geometry: S66x8:14_1.05 reference_value: -7.291 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 14 Peptide ... MeNH2 1.10 curve: 14 curve_name: Peptide ... MeNH2 curve_x: 1.10 shortname: 14_Peptide-MeNH2_1.10 geometry: S66x8:14_1.10 reference_value: -6.966 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 14 Peptide ... MeNH2 1.25 curve: 14 curve_name: Peptide ... MeNH2 curve_x: 1.25 shortname: 14_Peptide-MeNH2_1.25 geometry: S66x8:14_1.25 reference_value: -5.611 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 14 Peptide ... MeNH2 1.50 curve: 14 curve_name: Peptide ... MeNH2 curve_x: 1.50 shortname: 14_Peptide-MeNH2_1.50 geometry: S66x8:14_1.50 reference_value: -3.553 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 14 Peptide ... MeNH2 2.00 curve: 14 curve_name: Peptide ... MeNH2 curve_x: 2.00 shortname: 14_Peptide-MeNH2_2.00 geometry: S66x8:14_2.00 reference_value: -1.489 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 15 Peptide ... Peptide 0.90 curve: 15 curve_name: Peptide ... Peptide curve_x: 0.90 shortname: 15_Peptide-Peptide_0.90 geometry: S66x8:15_0.90 reference_value: -8.015 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 15 Peptide ... Peptide 0.95 curve: 15 curve_name: Peptide ... Peptide curve_x: 0.95 shortname: 15_Peptide-Peptide_0.95 geometry: S66x8:15_0.95 reference_value: -8.531 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 15 Peptide ... Peptide 1.00 curve: 15 curve_name: Peptide ... Peptide curve_x: 1.00 shortname: 15_Peptide-Peptide_1.00 geometry: S66x8:15_1.00 reference_value: -8.624 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 15 Peptide ... Peptide 1.05 curve: 15 curve_name: Peptide ... Peptide curve_x: 1.05 shortname: 15_Peptide-Peptide_1.05 geometry: S66x8:15_1.05 reference_value: -8.445 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 15 Peptide ... Peptide 1.10 curve: 15 curve_name: Peptide ... Peptide curve_x: 1.10 shortname: 15_Peptide-Peptide_1.10 geometry: S66x8:15_1.10 reference_value: -8.098 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 15 Peptide ... Peptide 1.25 curve: 15 curve_name: Peptide ... Peptide curve_x: 1.25 shortname: 15_Peptide-Peptide_1.25 geometry: S66x8:15_1.25 reference_value: -6.657 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 15 Peptide ... Peptide 1.50 curve: 15 curve_name: Peptide ... Peptide curve_x: 1.50 shortname: 15_Peptide-Peptide_1.50 geometry: S66x8:15_1.50 reference_value: -4.415 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 15 Peptide ... Peptide 2.00 curve: 15 curve_name: Peptide ... Peptide curve_x: 2.00 shortname: 15_Peptide-Peptide_2.00 geometry: S66x8:15_2.00 reference_value: -1.774 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 16 Peptide ... Water 0.90 curve: 16 curve_name: Peptide ... Water curve_x: 0.90 shortname: 16_Peptide-Water_0.90 geometry: S66x8:16_0.90 reference_value: -4.695 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 16 Peptide ... Water 0.95 curve: 16 curve_name: Peptide ... Water curve_x: 0.95 shortname: 16_Peptide-Water_0.95 geometry: S66x8:16_0.95 reference_value: -5.061 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 16 Peptide ... Water 1.00 curve: 16 curve_name: Peptide ... Water curve_x: 1.00 shortname: 16_Peptide-Water_1.00 geometry: S66x8:16_1.00 reference_value: -5.118 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 16 Peptide ... Water 1.05 curve: 16 curve_name: Peptide ... Water curve_x: 1.05 shortname: 16_Peptide-Water_1.05 geometry: S66x8:16_1.05 reference_value: -4.983 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 16 Peptide ... Water 1.10 curve: 16 curve_name: Peptide ... Water curve_x: 1.10 shortname: 16_Peptide-Water_1.10 geometry: S66x8:16_1.10 reference_value: -4.740 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 16 Peptide ... Water 1.25 curve: 16 curve_name: Peptide ... Water curve_x: 1.25 shortname: 16_Peptide-Water_1.25 geometry: S66x8:16_1.25 reference_value: -3.793 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 16 Peptide ... Water 1.50 curve: 16 curve_name: Peptide ... Water curve_x: 1.50 shortname: 16_Peptide-Water_1.50 geometry: S66x8:16_1.50 reference_value: -2.449 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 16 Peptide ... Water 2.00 curve: 16 curve_name: Peptide ... Water curve_x: 2.00 shortname: 16_Peptide-Water_2.00 geometry: S66x8:16_2.00 reference_value: -1.133 setup: {} group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 17 Uracil ... Uracil (BP) 0.90 curve: 17 curve_name: Uracil ... Uracil (BP) curve_x: 0.90 shortname: 17_Uracil-Uracil_BP_0.90 geometry: S66x8:17_0.90 reference_value: -15.700 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 17 Uracil ... Uracil (BP) 0.95 curve: 17 curve_name: Uracil ... Uracil (BP) curve_x: 0.95 shortname: 17_Uracil-Uracil_BP_0.95 geometry: S66x8:17_0.95 reference_value: -16.898 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 17 Uracil ... Uracil (BP) 1.00 curve: 17 curve_name: Uracil ... Uracil (BP) curve_x: 1.00 shortname: 17_Uracil-Uracil_BP_1.00 geometry: S66x8:17_1.00 reference_value: -17.182 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 17 Uracil ... Uracil (BP) 1.05 curve: 17 curve_name: Uracil ... Uracil (BP) curve_x: 1.05 shortname: 17_Uracil-Uracil_BP_1.05 geometry: S66x8:17_1.05 reference_value: -16.864 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 17 Uracil ... Uracil (BP) 1.10 curve: 17 curve_name: Uracil ... Uracil (BP) curve_x: 1.10 shortname: 17_Uracil-Uracil_BP_1.10 geometry: S66x8:17_1.10 reference_value: -16.169 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 17 Uracil ... Uracil (BP) 1.25 curve: 17 curve_name: Uracil ... Uracil (BP) curve_x: 1.25 shortname: 17_Uracil-Uracil_BP_1.25 geometry: S66x8:17_1.25 reference_value: -13.150 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 17 Uracil ... Uracil (BP) 1.50 curve: 17 curve_name: Uracil ... Uracil (BP) curve_x: 1.50 shortname: 17_Uracil-Uracil_BP_1.50 geometry: S66x8:17_1.50 reference_value: -8.354 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 17 Uracil ... Uracil (BP) 2.00 curve: 17 curve_name: Uracil ... Uracil (BP) curve_x: 2.00 shortname: 17_Uracil-Uracil_BP_2.00 geometry: S66x8:17_2.00 reference_value: -3.333 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 18 Water ... Pyridine 0.90 curve: 18 curve_name: Water ... Pyridine curve_x: 0.90 shortname: 18_Water-Pyridine_0.90 geometry: S66x8:18_0.90 reference_value: -6.392 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 18 Water ... Pyridine 0.95 curve: 18 curve_name: Water ... Pyridine curve_x: 0.95 shortname: 18_Water-Pyridine_0.95 geometry: S66x8:18_0.95 reference_value: -6.804 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 18 Water ... Pyridine 1.00 curve: 18 curve_name: Water ... Pyridine curve_x: 1.00 shortname: 18_Water-Pyridine_1.00 geometry: S66x8:18_1.00 reference_value: -6.834 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 18 Water ... Pyridine 1.05 curve: 18 curve_name: Water ... Pyridine curve_x: 1.05 shortname: 18_Water-Pyridine_1.05 geometry: S66x8:18_1.05 reference_value: -6.624 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 18 Water ... Pyridine 1.10 curve: 18 curve_name: Water ... Pyridine curve_x: 1.10 shortname: 18_Water-Pyridine_1.10 geometry: S66x8:18_1.10 reference_value: -6.273 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 18 Water ... Pyridine 1.25 curve: 18 curve_name: Water ... Pyridine curve_x: 1.25 shortname: 18_Water-Pyridine_1.25 geometry: S66x8:18_1.25 reference_value: -4.931 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 18 Water ... Pyridine 1.50 curve: 18 curve_name: Water ... Pyridine curve_x: 1.50 shortname: 18_Water-Pyridine_1.50 geometry: S66x8:18_1.50 reference_value: -3.011 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 18 Water ... Pyridine 2.00 curve: 18 curve_name: Water ... Pyridine curve_x: 2.00 shortname: 18_Water-Pyridine_2.00 geometry: S66x8:18_2.00 reference_value: -1.186 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 19 MeOH ... Pyridine 0.90 curve: 19 curve_name: MeOH ... Pyridine curve_x: 0.90 shortname: 19_MeOH-Pyridine_0.90 geometry: S66x8:19_0.90 reference_value: -6.783 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 19 MeOH ... Pyridine 0.95 curve: 19 curve_name: MeOH ... Pyridine curve_x: 0.95 shortname: 19_MeOH-Pyridine_0.95 geometry: S66x8:19_0.95 reference_value: -7.307 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 19 MeOH ... Pyridine 1.00 curve: 19 curve_name: MeOH ... Pyridine curve_x: 1.00 shortname: 19_MeOH-Pyridine_1.00 geometry: S66x8:19_1.00 reference_value: -7.404 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 19 MeOH ... Pyridine 1.05 curve: 19 curve_name: MeOH ... Pyridine curve_x: 1.05 shortname: 19_MeOH-Pyridine_1.05 geometry: S66x8:19_1.05 reference_value: -7.226 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 19 MeOH ... Pyridine 1.10 curve: 19 curve_name: MeOH ... Pyridine curve_x: 1.10 shortname: 19_MeOH-Pyridine_1.10 geometry: S66x8:19_1.10 reference_value: -6.882 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 19 MeOH ... Pyridine 1.25 curve: 19 curve_name: MeOH ... Pyridine curve_x: 1.25 shortname: 19_MeOH-Pyridine_1.25 geometry: S66x8:19_1.25 reference_value: -5.479 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 19 MeOH ... Pyridine 1.50 curve: 19 curve_name: MeOH ... Pyridine curve_x: 1.50 shortname: 19_MeOH-Pyridine_1.50 geometry: S66x8:19_1.50 reference_value: -3.381 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 19 MeOH ... Pyridine 2.00 curve: 19 curve_name: MeOH ... Pyridine curve_x: 2.00 shortname: 19_MeOH-Pyridine_2.00 geometry: S66x8:19_2.00 reference_value: -1.331 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 20 AcOH ... AcOH 0.90 curve: 20 curve_name: AcOH ... AcOH curve_x: 0.90 shortname: 20_AcOH-AcOH_0.90 geometry: S66x8:20_0.90 reference_value: -17.449 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 20 AcOH ... AcOH 0.95 curve: 20 curve_name: AcOH ... AcOH curve_x: 0.95 shortname: 20_AcOH-AcOH_0.95 geometry: S66x8:20_0.95 reference_value: -18.787 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 20 AcOH ... AcOH 1.00 curve: 20 curve_name: AcOH ... AcOH curve_x: 1.00 shortname: 20_AcOH-AcOH_1.00 geometry: S66x8:20_1.00 reference_value: -19.090 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 20 AcOH ... AcOH 1.05 curve: 20 curve_name: AcOH ... AcOH curve_x: 1.05 shortname: 20_AcOH-AcOH_1.05 geometry: S66x8:20_1.05 reference_value: -18.724 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 20 AcOH ... AcOH 1.10 curve: 20 curve_name: AcOH ... AcOH curve_x: 1.10 shortname: 20_AcOH-AcOH_1.10 geometry: S66x8:20_1.10 reference_value: -17.938 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 20 AcOH ... AcOH 1.25 curve: 20 curve_name: AcOH ... AcOH curve_x: 1.25 shortname: 20_AcOH-AcOH_1.25 geometry: S66x8:20_1.25 reference_value: -14.558 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 20 AcOH ... AcOH 1.50 curve: 20 curve_name: AcOH ... AcOH curve_x: 1.50 shortname: 20_AcOH-AcOH_1.50 geometry: S66x8:20_1.50 reference_value: -9.207 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 20 AcOH ... AcOH 2.00 curve: 20 curve_name: AcOH ... AcOH curve_x: 2.00 shortname: 20_AcOH-AcOH_2.00 geometry: S66x8:20_2.00 reference_value: -3.592 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 21 AcNH2 ... AcNH2 0.90 curve: 21 curve_name: AcNH2 ... AcNH2 curve_x: 0.90 shortname: 21_AcNH2-AcNH2_0.90 geometry: S66x8:21_0.90 reference_value: -14.926 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 21 AcNH2 ... AcNH2 0.95 curve: 21 curve_name: AcNH2 ... AcNH2 curve_x: 0.95 shortname: 21_AcNH2-AcNH2_0.95 geometry: S66x8:21_0.95 reference_value: -16.026 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 21 AcNH2 ... AcNH2 1.00 curve: 21 curve_name: AcNH2 ... AcNH2 curve_x: 1.00 shortname: 21_AcNH2-AcNH2_1.00 geometry: S66x8:21_1.00 reference_value: -16.260 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 21 AcNH2 ... AcNH2 1.05 curve: 21 curve_name: AcNH2 ... AcNH2 curve_x: 1.05 shortname: 21_AcNH2-AcNH2_1.05 geometry: S66x8:21_1.05 reference_value: -15.935 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 21 AcNH2 ... AcNH2 1.10 curve: 21 curve_name: AcNH2 ... AcNH2 curve_x: 1.10 shortname: 21_AcNH2-AcNH2_1.10 geometry: S66x8:21_1.10 reference_value: -15.262 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 21 AcNH2 ... AcNH2 1.25 curve: 21 curve_name: AcNH2 ... AcNH2 curve_x: 1.25 shortname: 21_AcNH2-AcNH2_1.25 geometry: S66x8:21_1.25 reference_value: -12.418 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 21 AcNH2 ... AcNH2 1.50 curve: 21 curve_name: AcNH2 ... AcNH2 curve_x: 1.50 shortname: 21_AcNH2-AcNH2_1.50 geometry: S66x8:21_1.50 reference_value: -7.997 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 21 AcNH2 ... AcNH2 2.00 curve: 21 curve_name: AcNH2 ... AcNH2 curve_x: 2.00 shortname: 21_AcNH2-AcNH2_2.00 geometry: S66x8:21_2.00 reference_value: -2.999 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 22 AcOH ... Uracil 0.90 curve: 22 curve_name: AcOH ... Uracil curve_x: 0.90 shortname: 22_AcOH-Uracil_0.90 geometry: S66x8:22_0.90 reference_value: -17.902 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 22 AcOH ... Uracil 0.95 curve: 22 curve_name: AcOH ... Uracil curve_x: 0.95 shortname: 22_AcOH-Uracil_0.95 geometry: S66x8:22_0.95 reference_value: -19.185 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 22 AcOH ... Uracil 1.00 curve: 22 curve_name: AcOH ... Uracil curve_x: 1.00 shortname: 22_AcOH-Uracil_1.00 geometry: S66x8:22_1.00 reference_value: -19.491 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 22 AcOH ... Uracil 1.05 curve: 22 curve_name: AcOH ... Uracil curve_x: 1.05 shortname: 22_AcOH-Uracil_1.05 geometry: S66x8:22_1.05 reference_value: -19.152 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 22 AcOH ... Uracil 1.10 curve: 22 curve_name: AcOH ... Uracil curve_x: 1.10 shortname: 22_AcOH-Uracil_1.10 geometry: S66x8:22_1.10 reference_value: -18.406 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 22 AcOH ... Uracil 1.25 curve: 22 curve_name: AcOH ... Uracil curve_x: 1.25 shortname: 22_AcOH-Uracil_1.25 geometry: S66x8:22_1.25 reference_value: -15.137 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 22 AcOH ... Uracil 1.50 curve: 22 curve_name: AcOH ... Uracil curve_x: 1.50 shortname: 22_AcOH-Uracil_1.50 geometry: S66x8:22_1.50 reference_value: -9.859 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 22 AcOH ... Uracil 2.00 curve: 22 curve_name: AcOH ... Uracil curve_x: 2.00 shortname: 22_AcOH-Uracil_2.00 geometry: S66x8:22_2.00 reference_value: -4.146 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 23 AcNH2 ... Uracil 0.90 curve: 23 curve_name: AcNH2 ... Uracil curve_x: 0.90 shortname: 23_AcNH2-Uracil_0.90 geometry: S66x8:23_0.90 reference_value: -17.697 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 23 AcNH2 ... Uracil 0.95 curve: 23 curve_name: AcNH2 ... Uracil curve_x: 0.95 shortname: 23_AcNH2-Uracil_0.95 geometry: S66x8:23_0.95 reference_value: -18.889 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 23 AcNH2 ... Uracil 1.00 curve: 23 curve_name: AcNH2 ... Uracil curve_x: 1.00 shortname: 23_AcNH2-Uracil_1.00 geometry: S66x8:23_1.00 reference_value: -19.190 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 23 AcNH2 ... Uracil 1.05 curve: 23 curve_name: AcNH2 ... Uracil curve_x: 1.05 shortname: 23_AcNH2-Uracil_1.05 geometry: S66x8:23_1.05 reference_value: -18.898 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 23 AcNH2 ... Uracil 1.10 curve: 23 curve_name: AcNH2 ... Uracil curve_x: 1.10 shortname: 23_AcNH2-Uracil_1.10 geometry: S66x8:23_1.10 reference_value: -18.224 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 23 AcNH2 ... Uracil 1.25 curve: 23 curve_name: AcNH2 ... Uracil curve_x: 1.25 shortname: 23_AcNH2-Uracil_1.25 geometry: S66x8:23_1.25 reference_value: -15.208 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 23 AcNH2 ... Uracil 1.50 curve: 23 curve_name: AcNH2 ... Uracil curve_x: 1.50 shortname: 23_AcNH2-Uracil_1.50 geometry: S66x8:23_1.50 reference_value: -10.229 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 23 AcNH2 ... Uracil 2.00 curve: 23 curve_name: AcNH2 ... Uracil curve_x: 2.00 shortname: 23_AcNH2-Uracil_2.00 geometry: S66x8:23_2.00 reference_value: -4.653 setup: {} group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 24 Benzene ... Benzene (pi-pi) 0.90 curve: 24 curve_name: Benzene ... Benzene (pi-pi) curve_x: 0.90 shortname: 24_Benzene-Benzene_pi-pi_0.90 geometry: S66x8:24_0.90 reference_value: -0.225 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 24 Benzene ... Benzene (pi-pi) 0.95 curve: 24 curve_name: Benzene ... Benzene (pi-pi) curve_x: 0.95 shortname: 24_Benzene-Benzene_pi-pi_0.95 geometry: S66x8:24_0.95 reference_value: -2.069 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 24 Benzene ... Benzene (pi-pi) 1.00 curve: 24 curve_name: Benzene ... Benzene (pi-pi) curve_x: 1.00 shortname: 24_Benzene-Benzene_pi-pi_1.00 geometry: S66x8:24_1.00 reference_value: -2.736 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 24 Benzene ... Benzene (pi-pi) 1.05 curve: 24 curve_name: Benzene ... Benzene (pi-pi) curve_x: 1.05 shortname: 24_Benzene-Benzene_pi-pi_1.05 geometry: S66x8:24_1.05 reference_value: -2.799 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 24 Benzene ... Benzene (pi-pi) 1.10 curve: 24 curve_name: Benzene ... Benzene (pi-pi) curve_x: 1.10 shortname: 24_Benzene-Benzene_pi-pi_1.10 geometry: S66x8:24_1.10 reference_value: -2.578 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 24 Benzene ... Benzene (pi-pi) 1.25 curve: 24 curve_name: Benzene ... Benzene (pi-pi) curve_x: 1.25 shortname: 24_Benzene-Benzene_pi-pi_1.25 geometry: S66x8:24_1.25 reference_value: -1.538 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 24 Benzene ... Benzene (pi-pi) 1.50 curve: 24 curve_name: Benzene ... Benzene (pi-pi) curve_x: 1.50 shortname: 24_Benzene-Benzene_pi-pi_1.50 geometry: S66x8:24_1.50 reference_value: -0.487 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 24 Benzene ... Benzene (pi-pi) 2.00 curve: 24 curve_name: Benzene ... Benzene (pi-pi) curve_x: 2.00 shortname: 24_Benzene-Benzene_pi-pi_2.00 geometry: S66x8:24_2.00 reference_value: -0.063 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 25 Pyridine ... Pyridine (pi-pi) 0.90 curve: 25 curve_name: Pyridine ... Pyridine (pi-pi) curve_x: 0.90 shortname: 25_Pyridine-Pyridine_pi-pi_0.90 geometry: S66x8:25_0.90 reference_value: -1.321 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 25 Pyridine ... Pyridine (pi-pi) 0.95 curve: 25 curve_name: Pyridine ... Pyridine (pi-pi) curve_x: 0.95 shortname: 25_Pyridine-Pyridine_pi-pi_0.95 geometry: S66x8:25_0.95 reference_value: -3.168 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 25 Pyridine ... Pyridine (pi-pi) 1.00 curve: 25 curve_name: Pyridine ... Pyridine (pi-pi) curve_x: 1.00 shortname: 25_Pyridine-Pyridine_pi-pi_1.00 geometry: S66x8:25_1.00 reference_value: -3.825 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 25 Pyridine ... Pyridine (pi-pi) 1.05 curve: 25 curve_name: Pyridine ... Pyridine (pi-pi) curve_x: 1.05 shortname: 25_Pyridine-Pyridine_pi-pi_1.05 geometry: S66x8:25_1.05 reference_value: -3.855 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 25 Pyridine ... Pyridine (pi-pi) 1.10 curve: 25 curve_name: Pyridine ... Pyridine (pi-pi) curve_x: 1.10 shortname: 25_Pyridine-Pyridine_pi-pi_1.10 geometry: S66x8:25_1.10 reference_value: -3.580 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 25 Pyridine ... Pyridine (pi-pi) 1.25 curve: 25 curve_name: Pyridine ... Pyridine (pi-pi) curve_x: 1.25 shortname: 25_Pyridine-Pyridine_pi-pi_1.25 geometry: S66x8:25_1.25 reference_value: -2.356 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 25 Pyridine ... Pyridine (pi-pi) 1.50 curve: 25 curve_name: Pyridine ... Pyridine (pi-pi) curve_x: 1.50 shortname: 25_Pyridine-Pyridine_pi-pi_1.50 geometry: S66x8:25_1.50 reference_value: -0.960 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 25 Pyridine ... Pyridine (pi-pi) 2.00 curve: 25 curve_name: Pyridine ... Pyridine (pi-pi) curve_x: 2.00 shortname: 25_Pyridine-Pyridine_pi-pi_2.00 geometry: S66x8:25_2.00 reference_value: -0.236 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 26 Uracil ... Uracil (pi-pi) 0.90 curve: 26 curve_name: Uracil ... Uracil (pi-pi) curve_x: 0.90 shortname: 26_Uracil-Uracil_pi-pi_0.90 geometry: S66x8:26_0.90 reference_value: -7.855 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 26 Uracil ... Uracil (pi-pi) 0.95 curve: 26 curve_name: Uracil ... Uracil (pi-pi) curve_x: 0.95 shortname: 26_Uracil-Uracil_pi-pi_0.95 geometry: S66x8:26_0.95 reference_value: -9.498 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 26 Uracil ... Uracil (pi-pi) 1.00 curve: 26 curve_name: Uracil ... Uracil (pi-pi) curve_x: 1.00 shortname: 26_Uracil-Uracil_pi-pi_1.00 geometry: S66x8:26_1.00 reference_value: -9.821 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 26 Uracil ... Uracil (pi-pi) 1.05 curve: 26 curve_name: Uracil ... Uracil (pi-pi) curve_x: 1.05 shortname: 26_Uracil-Uracil_pi-pi_1.05 geometry: S66x8:26_1.05 reference_value: -9.429 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 26 Uracil ... Uracil (pi-pi) 1.10 curve: 26 curve_name: Uracil ... Uracil (pi-pi) curve_x: 1.10 shortname: 26_Uracil-Uracil_pi-pi_1.10 geometry: S66x8:26_1.10 reference_value: -8.685 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 26 Uracil ... Uracil (pi-pi) 1.25 curve: 26 curve_name: Uracil ... Uracil (pi-pi) curve_x: 1.25 shortname: 26_Uracil-Uracil_pi-pi_1.25 geometry: S66x8:26_1.25 reference_value: -6.072 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 26 Uracil ... Uracil (pi-pi) 1.50 curve: 26 curve_name: Uracil ... Uracil (pi-pi) curve_x: 1.50 shortname: 26_Uracil-Uracil_pi-pi_1.50 geometry: S66x8:26_1.50 reference_value: -3.096 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 26 Uracil ... Uracil (pi-pi) 2.00 curve: 26 curve_name: Uracil ... Uracil (pi-pi) curve_x: 2.00 shortname: 26_Uracil-Uracil_pi-pi_2.00 geometry: S66x8:26_2.00 reference_value: -0.992 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 27 Benzene ... Pyridine (pi-pi) 0.90 curve: 27 curve_name: Benzene ... Pyridine (pi-pi) curve_x: 0.90 shortname: 27_Benzene-Pyridine_pi-pi_0.90 geometry: S66x8:27_0.90 reference_value: -0.725 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 27 Benzene ... Pyridine (pi-pi) 0.95 curve: 27 curve_name: Benzene ... Pyridine (pi-pi) curve_x: 0.95 shortname: 27_Benzene-Pyridine_pi-pi_0.95 geometry: S66x8:27_0.95 reference_value: -2.690 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 27 Benzene ... Pyridine (pi-pi) 1.00 curve: 27 curve_name: Benzene ... Pyridine (pi-pi) curve_x: 1.00 shortname: 27_Benzene-Pyridine_pi-pi_1.00 geometry: S66x8:27_1.00 reference_value: -3.369 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 27 Benzene ... Pyridine (pi-pi) 1.05 curve: 27 curve_name: Benzene ... Pyridine (pi-pi) curve_x: 1.05 shortname: 27_Benzene-Pyridine_pi-pi_1.05 geometry: S66x8:27_1.05 reference_value: -3.398 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 27 Benzene ... Pyridine (pi-pi) 1.10 curve: 27 curve_name: Benzene ... Pyridine (pi-pi) curve_x: 1.10 shortname: 27_Benzene-Pyridine_pi-pi_1.10 geometry: S66x8:27_1.10 reference_value: -3.128 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 27 Benzene ... Pyridine (pi-pi) 1.25 curve: 27 curve_name: Benzene ... Pyridine (pi-pi) curve_x: 1.25 shortname: 27_Benzene-Pyridine_pi-pi_1.25 geometry: S66x8:27_1.25 reference_value: -1.970 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 27 Benzene ... Pyridine (pi-pi) 1.50 curve: 27 curve_name: Benzene ... Pyridine (pi-pi) curve_x: 1.50 shortname: 27_Benzene-Pyridine_pi-pi_1.50 geometry: S66x8:27_1.50 reference_value: -0.721 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 27 Benzene ... Pyridine (pi-pi) 2.00 curve: 27 curve_name: Benzene ... Pyridine (pi-pi) curve_x: 2.00 shortname: 27_Benzene-Pyridine_pi-pi_2.00 geometry: S66x8:27_2.00 reference_value: -0.145 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 28 Benzene ... Uracil (pi-pi) 0.90 curve: 28 curve_name: Benzene ... Uracil (pi-pi) curve_x: 0.90 shortname: 28_Benzene-Uracil_pi-pi_0.90 geometry: S66x8:28_0.90 reference_value: -3.531 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 28 Benzene ... Uracil (pi-pi) 0.95 curve: 28 curve_name: Benzene ... Uracil (pi-pi) curve_x: 0.95 shortname: 28_Benzene-Uracil_pi-pi_0.95 geometry: S66x8:28_0.95 reference_value: -5.216 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 28 Benzene ... Uracil (pi-pi) 1.00 curve: 28 curve_name: Benzene ... Uracil (pi-pi) curve_x: 1.00 shortname: 28_Benzene-Uracil_pi-pi_1.00 geometry: S66x8:28_1.00 reference_value: -5.705 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 28 Benzene ... Uracil (pi-pi) 1.05 curve: 28 curve_name: Benzene ... Uracil (pi-pi) curve_x: 1.05 shortname: 28_Benzene-Uracil_pi-pi_1.05 geometry: S66x8:28_1.05 reference_value: -5.549 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 28 Benzene ... Uracil (pi-pi) 1.10 curve: 28 curve_name: Benzene ... Uracil (pi-pi) curve_x: 1.10 shortname: 28_Benzene-Uracil_pi-pi_1.10 geometry: S66x8:28_1.10 reference_value: -5.077 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 28 Benzene ... Uracil (pi-pi) 1.25 curve: 28 curve_name: Benzene ... Uracil (pi-pi) curve_x: 1.25 shortname: 28_Benzene-Uracil_pi-pi_1.25 geometry: S66x8:28_1.25 reference_value: -3.292 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 28 Benzene ... Uracil (pi-pi) 1.50 curve: 28 curve_name: Benzene ... Uracil (pi-pi) curve_x: 1.50 shortname: 28_Benzene-Uracil_pi-pi_1.50 geometry: S66x8:28_1.50 reference_value: -1.364 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 28 Benzene ... Uracil (pi-pi) 2.00 curve: 28 curve_name: Benzene ... Uracil (pi-pi) curve_x: 2.00 shortname: 28_Benzene-Uracil_pi-pi_2.00 geometry: S66x8:28_2.00 reference_value: -0.251 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 29 Pyridine ... Uracil (pi-pi) 0.90 curve: 29 curve_name: Pyridine ... Uracil (pi-pi) curve_x: 0.90 shortname: 29_Pyridine-Uracil_pi-pi_0.90 geometry: S66x8:29_0.90 reference_value: -3.740 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 29 Pyridine ... Uracil (pi-pi) 0.95 curve: 29 curve_name: Pyridine ... Uracil (pi-pi) curve_x: 0.95 shortname: 29_Pyridine-Uracil_pi-pi_0.95 geometry: S66x8:29_0.95 reference_value: -6.173 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 29 Pyridine ... Uracil (pi-pi) 1.00 curve: 29 curve_name: Pyridine ... Uracil (pi-pi) curve_x: 1.00 shortname: 29_Pyridine-Uracil_pi-pi_1.00 geometry: S66x8:29_1.00 reference_value: -6.814 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 29 Pyridine ... Uracil (pi-pi) 1.05 curve: 29 curve_name: Pyridine ... Uracil (pi-pi) curve_x: 1.05 shortname: 29_Pyridine-Uracil_pi-pi_1.05 geometry: S66x8:29_1.05 reference_value: -6.581 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 29 Pyridine ... Uracil (pi-pi) 1.10 curve: 29 curve_name: Pyridine ... Uracil (pi-pi) curve_x: 1.10 shortname: 29_Pyridine-Uracil_pi-pi_1.10 geometry: S66x8:29_1.10 reference_value: -5.971 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 29 Pyridine ... Uracil (pi-pi) 1.25 curve: 29 curve_name: Pyridine ... Uracil (pi-pi) curve_x: 1.25 shortname: 29_Pyridine-Uracil_pi-pi_1.25 geometry: S66x8:29_1.25 reference_value: -3.866 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 29 Pyridine ... Uracil (pi-pi) 1.50 curve: 29 curve_name: Pyridine ... Uracil (pi-pi) curve_x: 1.50 shortname: 29_Pyridine-Uracil_pi-pi_1.50 geometry: S66x8:29_1.50 reference_value: -1.776 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 29 Pyridine ... Uracil (pi-pi) 2.00 curve: 29 curve_name: Pyridine ... Uracil (pi-pi) curve_x: 2.00 shortname: 29_Pyridine-Uracil_pi-pi_2.00 geometry: S66x8:29_2.00 reference_value: -0.532 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 30 Benzene ... Ethene 0.90 curve: 30 curve_name: Benzene ... Ethene curve_x: 0.90 shortname: 30_Benzene-Ethene_0.90 geometry: S66x8:30_0.90 reference_value: -0.259 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 30 Benzene ... Ethene 0.95 curve: 30 curve_name: Benzene ... Ethene curve_x: 0.95 shortname: 30_Benzene-Ethene_0.95 geometry: S66x8:30_0.95 reference_value: -1.125 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 30 Benzene ... Ethene 1.00 curve: 30 curve_name: Benzene ... Ethene curve_x: 1.00 shortname: 30_Benzene-Ethene_1.00 geometry: S66x8:30_1.00 reference_value: -1.412 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 30 Benzene ... Ethene 1.05 curve: 30 curve_name: Benzene ... Ethene curve_x: 1.05 shortname: 30_Benzene-Ethene_1.05 geometry: S66x8:30_1.05 reference_value: -1.401 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 30 Benzene ... Ethene 1.10 curve: 30 curve_name: Benzene ... Ethene curve_x: 1.10 shortname: 30_Benzene-Ethene_1.10 geometry: S66x8:30_1.10 reference_value: -1.256 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 30 Benzene ... Ethene 1.25 curve: 30 curve_name: Benzene ... Ethene curve_x: 1.25 shortname: 30_Benzene-Ethene_1.25 geometry: S66x8:30_1.25 reference_value: -0.689 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 30 Benzene ... Ethene 1.50 curve: 30 curve_name: Benzene ... Ethene curve_x: 1.50 shortname: 30_Benzene-Ethene_1.50 geometry: S66x8:30_1.50 reference_value: -0.174 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 30 Benzene ... Ethene 2.00 curve: 30 curve_name: Benzene ... Ethene curve_x: 2.00 shortname: 30_Benzene-Ethene_2.00 geometry: S66x8:30_2.00 reference_value: 0.009 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 31 Uracil ... Ethene 0.90 curve: 31 curve_name: Uracil ... Ethene curve_x: 0.90 shortname: 31_Uracil-Ethene_0.90 geometry: S66x8:31_0.90 reference_value: -2.567 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 31 Uracil ... Ethene 0.95 curve: 31 curve_name: Uracil ... Ethene curve_x: 0.95 shortname: 31_Uracil-Ethene_0.95 geometry: S66x8:31_0.95 reference_value: -3.237 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 31 Uracil ... Ethene 1.00 curve: 31 curve_name: Uracil ... Ethene curve_x: 1.00 shortname: 31_Uracil-Ethene_1.00 geometry: S66x8:31_1.00 reference_value: -3.378 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 31 Uracil ... Ethene 1.05 curve: 31 curve_name: Uracil ... Ethene curve_x: 1.05 shortname: 31_Uracil-Ethene_1.05 geometry: S66x8:31_1.05 reference_value: -3.237 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 31 Uracil ... Ethene 1.10 curve: 31 curve_name: Uracil ... Ethene curve_x: 1.10 shortname: 31_Uracil-Ethene_1.10 geometry: S66x8:31_1.10 reference_value: -2.959 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 31 Uracil ... Ethene 1.25 curve: 31 curve_name: Uracil ... Ethene curve_x: 1.25 shortname: 31_Uracil-Ethene_1.25 geometry: S66x8:31_1.25 reference_value: -1.990 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 31 Uracil ... Ethene 1.50 curve: 31 curve_name: Uracil ... Ethene curve_x: 1.50 shortname: 31_Uracil-Ethene_1.50 geometry: S66x8:31_1.50 reference_value: -0.932 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 31 Uracil ... Ethene 2.00 curve: 31 curve_name: Uracil ... Ethene curve_x: 2.00 shortname: 31_Uracil-Ethene_2.00 geometry: S66x8:31_2.00 reference_value: -0.254 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 32 Uracil ... Ethyne 0.90 curve: 32 curve_name: Uracil ... Ethyne curve_x: 0.90 shortname: 32_Uracil-Ethyne_0.90 geometry: S66x8:32_0.90 reference_value: -2.793 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 32 Uracil ... Ethyne 0.95 curve: 32 curve_name: Uracil ... Ethyne curve_x: 0.95 shortname: 32_Uracil-Ethyne_0.95 geometry: S66x8:32_0.95 reference_value: -3.563 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 32 Uracil ... Ethyne 1.00 curve: 32 curve_name: Uracil ... Ethyne curve_x: 1.00 shortname: 32_Uracil-Ethyne_1.00 geometry: S66x8:32_1.00 reference_value: -3.737 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 32 Uracil ... Ethyne 1.05 curve: 32 curve_name: Uracil ... Ethyne curve_x: 1.05 shortname: 32_Uracil-Ethyne_1.05 geometry: S66x8:32_1.05 reference_value: -3.591 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 32 Uracil ... Ethyne 1.10 curve: 32 curve_name: Uracil ... Ethyne curve_x: 1.10 shortname: 32_Uracil-Ethyne_1.10 geometry: S66x8:32_1.10 reference_value: -3.291 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 32 Uracil ... Ethyne 1.25 curve: 32 curve_name: Uracil ... Ethyne curve_x: 1.25 shortname: 32_Uracil-Ethyne_1.25 geometry: S66x8:32_1.25 reference_value: -2.225 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 32 Uracil ... Ethyne 1.50 curve: 32 curve_name: Uracil ... Ethyne curve_x: 1.50 shortname: 32_Uracil-Ethyne_1.50 geometry: S66x8:32_1.50 reference_value: -1.042 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 32 Uracil ... Ethyne 2.00 curve: 32 curve_name: Uracil ... Ethyne curve_x: 2.00 shortname: 32_Uracil-Ethyne_2.00 geometry: S66x8:32_2.00 reference_value: -0.273 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 33 Pyridine ... Ethene 0.90 curve: 33 curve_name: Pyridine ... Ethene curve_x: 0.90 shortname: 33_Pyridine-Ethene_0.90 geometry: S66x8:33_0.90 reference_value: -0.885 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 33 Pyridine ... Ethene 0.95 curve: 33 curve_name: Pyridine ... Ethene curve_x: 0.95 shortname: 33_Pyridine-Ethene_0.95 geometry: S66x8:33_0.95 reference_value: -1.622 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 33 Pyridine ... Ethene 1.00 curve: 33 curve_name: Pyridine ... Ethene curve_x: 1.00 shortname: 33_Pyridine-Ethene_1.00 geometry: S66x8:33_1.00 reference_value: -1.861 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 33 Pyridine ... Ethene 1.05 curve: 33 curve_name: Pyridine ... Ethene curve_x: 1.05 shortname: 33_Pyridine-Ethene_1.05 geometry: S66x8:33_1.05 reference_value: -1.830 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 33 Pyridine ... Ethene 1.10 curve: 33 curve_name: Pyridine ... Ethene curve_x: 1.10 shortname: 33_Pyridine-Ethene_1.10 geometry: S66x8:33_1.10 reference_value: -1.668 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 33 Pyridine ... Ethene 1.25 curve: 33 curve_name: Pyridine ... Ethene curve_x: 1.25 shortname: 33_Pyridine-Ethene_1.25 geometry: S66x8:33_1.25 reference_value: -1.027 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 33 Pyridine ... Ethene 1.50 curve: 33 curve_name: Pyridine ... Ethene curve_x: 1.50 shortname: 33_Pyridine-Ethene_1.50 geometry: S66x8:33_1.50 reference_value: -0.366 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 33 Pyridine ... Ethene 2.00 curve: 33 curve_name: Pyridine ... Ethene curve_x: 2.00 shortname: 33_Pyridine-Ethene_2.00 geometry: S66x8:33_2.00 reference_value: -0.046 setup: {} group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 34 Pentane ... Pentane 0.90 curve: 34 curve_name: Pentane ... Pentane curve_x: 0.90 shortname: 34_Pentane-Pentane_0.90 geometry: S66x8:34_0.90 reference_value: -2.856 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 34 Pentane ... Pentane 0.95 curve: 34 curve_name: Pentane ... Pentane curve_x: 0.95 shortname: 34_Pentane-Pentane_0.95 geometry: S66x8:34_0.95 reference_value: -3.620 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 34 Pentane ... Pentane 1.00 curve: 34 curve_name: Pentane ... Pentane curve_x: 1.00 shortname: 34_Pentane-Pentane_1.00 geometry: S66x8:34_1.00 reference_value: -3.774 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 34 Pentane ... Pentane 1.05 curve: 34 curve_name: Pentane ... Pentane curve_x: 1.05 shortname: 34_Pentane-Pentane_1.05 geometry: S66x8:34_1.05 reference_value: -3.613 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 34 Pentane ... Pentane 1.10 curve: 34 curve_name: Pentane ... Pentane curve_x: 1.10 shortname: 34_Pentane-Pentane_1.10 geometry: S66x8:34_1.10 reference_value: -3.304 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 34 Pentane ... Pentane 1.25 curve: 34 curve_name: Pentane ... Pentane curve_x: 1.25 shortname: 34_Pentane-Pentane_1.25 geometry: S66x8:34_1.25 reference_value: -2.235 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 34 Pentane ... Pentane 1.50 curve: 34 curve_name: Pentane ... Pentane curve_x: 1.50 shortname: 34_Pentane-Pentane_1.50 geometry: S66x8:34_1.50 reference_value: -1.050 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 34 Pentane ... Pentane 2.00 curve: 34 curve_name: Pentane ... Pentane curve_x: 2.00 shortname: 34_Pentane-Pentane_2.00 geometry: S66x8:34_2.00 reference_value: -0.270 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 35 Neopentane ... Pentane 0.90 curve: 35 curve_name: Neopentane ... Pentane curve_x: 0.90 shortname: 35_Neopentane-Pentane_0.90 geometry: S66x8:35_0.90 reference_value: -1.852 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 35 Neopentane ... Pentane 0.95 curve: 35 curve_name: Neopentane ... Pentane curve_x: 0.95 shortname: 35_Neopentane-Pentane_0.95 geometry: S66x8:35_0.95 reference_value: -2.492 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 35 Neopentane ... Pentane 1.00 curve: 35 curve_name: Neopentane ... Pentane curve_x: 1.00 shortname: 35_Neopentane-Pentane_1.00 geometry: S66x8:35_1.00 reference_value: -2.611 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 35 Neopentane ... Pentane 1.05 curve: 35 curve_name: Neopentane ... Pentane curve_x: 1.05 shortname: 35_Neopentane-Pentane_1.05 geometry: S66x8:35_1.05 reference_value: -2.484 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 35 Neopentane ... Pentane 1.10 curve: 35 curve_name: Neopentane ... Pentane curve_x: 1.10 shortname: 35_Neopentane-Pentane_1.10 geometry: S66x8:35_1.10 reference_value: -2.254 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 35 Neopentane ... Pentane 1.25 curve: 35 curve_name: Neopentane ... Pentane curve_x: 1.25 shortname: 35_Neopentane-Pentane_1.25 geometry: S66x8:35_1.25 reference_value: -1.496 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 35 Neopentane ... Pentane 1.50 curve: 35 curve_name: Neopentane ... Pentane curve_x: 1.50 shortname: 35_Neopentane-Pentane_1.50 geometry: S66x8:35_1.50 reference_value: -0.698 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 35 Neopentane ... Pentane 2.00 curve: 35 curve_name: Neopentane ... Pentane curve_x: 2.00 shortname: 35_Neopentane-Pentane_2.00 geometry: S66x8:35_2.00 reference_value: -0.184 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 36 Neopentane ... Neopentane 0.90 curve: 36 curve_name: Neopentane ... Neopentane curve_x: 0.90 shortname: 36_Neopentane-Neopentane_0.90 geometry: S66x8:36_0.90 reference_value: -1.454 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 36 Neopentane ... Neopentane 0.95 curve: 36 curve_name: Neopentane ... Neopentane curve_x: 0.95 shortname: 36_Neopentane-Neopentane_0.95 geometry: S66x8:36_0.95 reference_value: -1.735 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 36 Neopentane ... Neopentane 1.00 curve: 36 curve_name: Neopentane ... Neopentane curve_x: 1.00 shortname: 36_Neopentane-Neopentane_1.00 geometry: S66x8:36_1.00 reference_value: -1.772 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 36 Neopentane ... Neopentane 1.05 curve: 36 curve_name: Neopentane ... Neopentane curve_x: 1.05 shortname: 36_Neopentane-Neopentane_1.05 geometry: S66x8:36_1.05 reference_value: -1.684 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 36 Neopentane ... Neopentane 1.10 curve: 36 curve_name: Neopentane ... Neopentane curve_x: 1.10 shortname: 36_Neopentane-Neopentane_1.10 geometry: S66x8:36_1.10 reference_value: -1.537 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 36 Neopentane ... Neopentane 1.25 curve: 36 curve_name: Neopentane ... Neopentane curve_x: 1.25 shortname: 36_Neopentane-Neopentane_1.25 geometry: S66x8:36_1.25 reference_value: -1.048 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 36 Neopentane ... Neopentane 1.50 curve: 36 curve_name: Neopentane ... Neopentane curve_x: 1.50 shortname: 36_Neopentane-Neopentane_1.50 geometry: S66x8:36_1.50 reference_value: -0.504 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 36 Neopentane ... Neopentane 2.00 curve: 36 curve_name: Neopentane ... Neopentane curve_x: 2.00 shortname: 36_Neopentane-Neopentane_2.00 geometry: S66x8:36_2.00 reference_value: -0.135 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 37 Cyclopentane ... Neopentane 0.90 curve: 37 curve_name: Cyclopentane ... Neopentane curve_x: 0.90 shortname: 37_Cyclopentane-Neopentane_0.90 geometry: S66x8:37_0.90 reference_value: -1.607 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 37 Cyclopentane ... Neopentane 0.95 curve: 37 curve_name: Cyclopentane ... Neopentane curve_x: 0.95 shortname: 37_Cyclopentane-Neopentane_0.95 geometry: S66x8:37_0.95 reference_value: -2.250 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 37 Cyclopentane ... Neopentane 1.00 curve: 37 curve_name: Cyclopentane ... Neopentane curve_x: 1.00 shortname: 37_Cyclopentane-Neopentane_1.00 geometry: S66x8:37_1.00 reference_value: -2.405 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 37 Cyclopentane ... Neopentane 1.05 curve: 37 curve_name: Cyclopentane ... Neopentane curve_x: 1.05 shortname: 37_Cyclopentane-Neopentane_1.05 geometry: S66x8:37_1.05 reference_value: -2.325 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 37 Cyclopentane ... Neopentane 1.10 curve: 37 curve_name: Cyclopentane ... Neopentane curve_x: 1.10 shortname: 37_Cyclopentane-Neopentane_1.10 geometry: S66x8:37_1.10 reference_value: -2.138 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 37 Cyclopentane ... Neopentane 1.25 curve: 37 curve_name: Cyclopentane ... Neopentane curve_x: 1.25 shortname: 37_Cyclopentane-Neopentane_1.25 geometry: S66x8:37_1.25 reference_value: -1.467 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 37 Cyclopentane ... Neopentane 1.50 curve: 37 curve_name: Cyclopentane ... Neopentane curve_x: 1.50 shortname: 37_Cyclopentane-Neopentane_1.50 geometry: S66x8:37_1.50 reference_value: -0.706 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 37 Cyclopentane ... Neopentane 2.00 curve: 37 curve_name: Cyclopentane ... Neopentane curve_x: 2.00 shortname: 37_Cyclopentane-Neopentane_2.00 geometry: S66x8:37_2.00 reference_value: -0.188 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 38 Cyclopentane ... Cyclopentane 0.90 curve: 38 curve_name: Cyclopentane ... Cyclopentane curve_x: 0.90 shortname: 38_Cyclopentane-Cyclopentane_0.90 geometry: S66x8:38_0.90 reference_value: -2.237 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 38 Cyclopentane ... Cyclopentane 0.95 curve: 38 curve_name: Cyclopentane ... Cyclopentane curve_x: 0.95 shortname: 38_Cyclopentane-Cyclopentane_0.95 geometry: S66x8:38_0.95 reference_value: -2.842 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 38 Cyclopentane ... Cyclopentane 1.00 curve: 38 curve_name: Cyclopentane ... Cyclopentane curve_x: 1.00 shortname: 38_Cyclopentane-Cyclopentane_1.00 geometry: S66x8:38_1.00 reference_value: -2.997 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 38 Cyclopentane ... Cyclopentane 1.05 curve: 38 curve_name: Cyclopentane ... Cyclopentane curve_x: 1.05 shortname: 38_Cyclopentane-Cyclopentane_1.05 geometry: S66x8:38_1.05 reference_value: -2.860 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 38 Cyclopentane ... Cyclopentane 1.10 curve: 38 curve_name: Cyclopentane ... Cyclopentane curve_x: 1.10 shortname: 38_Cyclopentane-Cyclopentane_1.10 geometry: S66x8:38_1.10 reference_value: -2.595 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 38 Cyclopentane ... Cyclopentane 1.25 curve: 38 curve_name: Cyclopentane ... Cyclopentane curve_x: 1.25 shortname: 38_Cyclopentane-Cyclopentane_1.25 geometry: S66x8:38_1.25 reference_value: -1.713 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 38 Cyclopentane ... Cyclopentane 1.50 curve: 38 curve_name: Cyclopentane ... Cyclopentane curve_x: 1.50 shortname: 38_Cyclopentane-Cyclopentane_1.50 geometry: S66x8:38_1.50 reference_value: -0.791 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 38 Cyclopentane ... Cyclopentane 2.00 curve: 38 curve_name: Cyclopentane ... Cyclopentane curve_x: 2.00 shortname: 38_Cyclopentane-Cyclopentane_2.00 geometry: S66x8:38_2.00 reference_value: -0.204 setup: {} group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 39 Benzene ... Cyclopentane 0.90 curve: 39 curve_name: Benzene ... Cyclopentane curve_x: 0.90 shortname: 39_Benzene-Cyclopentane_0.90 geometry: S66x8:39_0.90 reference_value: -2.156 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 39 Benzene ... Cyclopentane 0.95 curve: 39 curve_name: Benzene ... Cyclopentane curve_x: 0.95 shortname: 39_Benzene-Cyclopentane_0.95 geometry: S66x8:39_0.95 reference_value: -3.239 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 39 Benzene ... Cyclopentane 1.00 curve: 39 curve_name: Benzene ... Cyclopentane curve_x: 1.00 shortname: 39_Benzene-Cyclopentane_1.00 geometry: S66x8:39_1.00 reference_value: -3.569 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 39 Benzene ... Cyclopentane 1.05 curve: 39 curve_name: Benzene ... Cyclopentane curve_x: 1.05 shortname: 39_Benzene-Cyclopentane_1.05 geometry: S66x8:39_1.05 reference_value: -3.470 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 39 Benzene ... Cyclopentane 1.10 curve: 39 curve_name: Benzene ... Cyclopentane curve_x: 1.10 shortname: 39_Benzene-Cyclopentane_1.10 geometry: S66x8:39_1.10 reference_value: -3.167 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 39 Benzene ... Cyclopentane 1.25 curve: 39 curve_name: Benzene ... Cyclopentane curve_x: 1.25 shortname: 39_Benzene-Cyclopentane_1.25 geometry: S66x8:39_1.25 reference_value: -2.065 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 39 Benzene ... Cyclopentane 1.50 curve: 39 curve_name: Benzene ... Cyclopentane curve_x: 1.50 shortname: 39_Benzene-Cyclopentane_1.50 geometry: S66x8:39_1.50 reference_value: -0.895 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 39 Benzene ... Cyclopentane 2.00 curve: 39 curve_name: Benzene ... Cyclopentane curve_x: 2.00 shortname: 39_Benzene-Cyclopentane_2.00 geometry: S66x8:39_2.00 reference_value: -0.189 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 40 Benzene ... Neopentane 0.90 curve: 40 curve_name: Benzene ... Neopentane curve_x: 0.90 shortname: 40_Benzene-Neopentane_0.90 geometry: S66x8:40_0.90 reference_value: -1.863 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 40 Benzene ... Neopentane 0.95 curve: 40 curve_name: Benzene ... Neopentane curve_x: 0.95 shortname: 40_Benzene-Neopentane_0.95 geometry: S66x8:40_0.95 reference_value: -2.675 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 40 Benzene ... Neopentane 1.00 curve: 40 curve_name: Benzene ... Neopentane curve_x: 1.00 shortname: 40_Benzene-Neopentane_1.00 geometry: S66x8:40_1.00 reference_value: -2.894 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 40 Benzene ... Neopentane 1.05 curve: 40 curve_name: Benzene ... Neopentane curve_x: 1.05 shortname: 40_Benzene-Neopentane_1.05 geometry: S66x8:40_1.05 reference_value: -2.804 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 40 Benzene ... Neopentane 1.10 curve: 40 curve_name: Benzene ... Neopentane curve_x: 1.10 shortname: 40_Benzene-Neopentane_1.10 geometry: S66x8:40_1.10 reference_value: -2.568 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 40 Benzene ... Neopentane 1.25 curve: 40 curve_name: Benzene ... Neopentane curve_x: 1.25 shortname: 40_Benzene-Neopentane_1.25 geometry: S66x8:40_1.25 reference_value: -1.703 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 40 Benzene ... Neopentane 1.50 curve: 40 curve_name: Benzene ... Neopentane curve_x: 1.50 shortname: 40_Benzene-Neopentane_1.50 geometry: S66x8:40_1.50 reference_value: -0.765 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 40 Benzene ... Neopentane 2.00 curve: 40 curve_name: Benzene ... Neopentane curve_x: 2.00 shortname: 40_Benzene-Neopentane_2.00 geometry: S66x8:40_2.00 reference_value: -0.187 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 41 Uracil ... Pentane 0.90 curve: 41 curve_name: Uracil ... Pentane curve_x: 0.90 shortname: 41_Uracil-Pentane_0.90 geometry: S66x8:41_0.90 reference_value: -3.827 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 41 Uracil ... Pentane 0.95 curve: 41 curve_name: Uracil ... Pentane curve_x: 0.95 shortname: 41_Uracil-Pentane_0.95 geometry: S66x8:41_0.95 reference_value: -4.692 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 41 Uracil ... Pentane 1.00 curve: 41 curve_name: Uracil ... Pentane curve_x: 1.00 shortname: 41_Uracil-Pentane_1.00 geometry: S66x8:41_1.00 reference_value: -4.839 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 41 Uracil ... Pentane 1.05 curve: 41 curve_name: Uracil ... Pentane curve_x: 1.05 shortname: 41_Uracil-Pentane_1.05 geometry: S66x8:41_1.05 reference_value: -4.600 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 41 Uracil ... Pentane 1.10 curve: 41 curve_name: Uracil ... Pentane curve_x: 1.10 shortname: 41_Uracil-Pentane_1.10 geometry: S66x8:41_1.10 reference_value: -4.079 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 41 Uracil ... Pentane 1.25 curve: 41 curve_name: Uracil ... Pentane curve_x: 1.25 shortname: 41_Uracil-Pentane_1.25 geometry: S66x8:41_1.25 reference_value: -2.443 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 41 Uracil ... Pentane 1.50 curve: 41 curve_name: Uracil ... Pentane curve_x: 1.50 shortname: 41_Uracil-Pentane_1.50 geometry: S66x8:41_1.50 reference_value: -0.976 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 41 Uracil ... Pentane 2.00 curve: 41 curve_name: Uracil ... Pentane curve_x: 2.00 shortname: 41_Uracil-Pentane_2.00 geometry: S66x8:41_2.00 reference_value: -0.213 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 42 Uracil ... Cyclopentane 0.90 curve: 42 curve_name: Uracil ... Cyclopentane curve_x: 0.90 shortname: 42_Uracil-Cyclopentane_0.90 geometry: S66x8:42_0.90 reference_value: -3.049 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 42 Uracil ... Cyclopentane 0.95 curve: 42 curve_name: Uracil ... Cyclopentane curve_x: 0.95 shortname: 42_Uracil-Cyclopentane_0.95 geometry: S66x8:42_0.95 reference_value: -3.968 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 42 Uracil ... Cyclopentane 1.00 curve: 42 curve_name: Uracil ... Cyclopentane curve_x: 1.00 shortname: 42_Uracil-Cyclopentane_1.00 geometry: S66x8:42_1.00 reference_value: -4.132 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 42 Uracil ... Cyclopentane 1.05 curve: 42 curve_name: Uracil ... Cyclopentane curve_x: 1.05 shortname: 42_Uracil-Cyclopentane_1.05 geometry: S66x8:42_1.05 reference_value: -3.919 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 42 Uracil ... Cyclopentane 1.10 curve: 42 curve_name: Uracil ... Cyclopentane curve_x: 1.10 shortname: 42_Uracil-Cyclopentane_1.10 geometry: S66x8:42_1.10 reference_value: -3.539 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 42 Uracil ... Cyclopentane 1.25 curve: 42 curve_name: Uracil ... Cyclopentane curve_x: 1.25 shortname: 42_Uracil-Cyclopentane_1.25 geometry: S66x8:42_1.25 reference_value: -2.294 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 42 Uracil ... Cyclopentane 1.50 curve: 42 curve_name: Uracil ... Cyclopentane curve_x: 1.50 shortname: 42_Uracil-Cyclopentane_1.50 geometry: S66x8:42_1.50 reference_value: -1.017 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 42 Uracil ... Cyclopentane 2.00 curve: 42 curve_name: Uracil ... Cyclopentane curve_x: 2.00 shortname: 42_Uracil-Cyclopentane_2.00 geometry: S66x8:42_2.00 reference_value: -0.247 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 43 Uracil ... Neopentane 0.90 curve: 43 curve_name: Uracil ... Neopentane curve_x: 0.90 shortname: 43_Uracil-Neopentane_0.90 geometry: S66x8:43_0.90 reference_value: -2.868 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 43 Uracil ... Neopentane 0.95 curve: 43 curve_name: Uracil ... Neopentane curve_x: 0.95 shortname: 43_Uracil-Neopentane_0.95 geometry: S66x8:43_0.95 reference_value: -3.599 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 43 Uracil ... Neopentane 1.00 curve: 43 curve_name: Uracil ... Neopentane curve_x: 1.00 shortname: 43_Uracil-Neopentane_1.00 geometry: S66x8:43_1.00 reference_value: -3.700 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 43 Uracil ... Neopentane 1.05 curve: 43 curve_name: Uracil ... Neopentane curve_x: 1.05 shortname: 43_Uracil-Neopentane_1.05 geometry: S66x8:43_1.05 reference_value: -3.489 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 43 Uracil ... Neopentane 1.10 curve: 43 curve_name: Uracil ... Neopentane curve_x: 1.10 shortname: 43_Uracil-Neopentane_1.10 geometry: S66x8:43_1.10 reference_value: -3.145 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 43 Uracil ... Neopentane 1.25 curve: 43 curve_name: Uracil ... Neopentane curve_x: 1.25 shortname: 43_Uracil-Neopentane_1.25 geometry: S66x8:43_1.25 reference_value: -2.045 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 43 Uracil ... Neopentane 1.50 curve: 43 curve_name: Uracil ... Neopentane curve_x: 1.50 shortname: 43_Uracil-Neopentane_1.50 geometry: S66x8:43_1.50 reference_value: -0.920 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 43 Uracil ... Neopentane 2.00 curve: 43 curve_name: Uracil ... Neopentane curve_x: 2.00 shortname: 43_Uracil-Neopentane_2.00 geometry: S66x8:43_2.00 reference_value: -0.229 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 44 Ethene ... Pentane 0.90 curve: 44 curve_name: Ethene ... Pentane curve_x: 0.90 shortname: 44_Ethene-Pentane_0.90 geometry: S66x8:44_0.90 reference_value: -1.656 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 44 Ethene ... Pentane 0.95 curve: 44 curve_name: Ethene ... Pentane curve_x: 0.95 shortname: 44_Ethene-Pentane_0.95 geometry: S66x8:44_0.95 reference_value: -1.971 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 44 Ethene ... Pentane 1.00 curve: 44 curve_name: Ethene ... Pentane curve_x: 1.00 shortname: 44_Ethene-Pentane_1.00 geometry: S66x8:44_1.00 reference_value: -1.989 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 44 Ethene ... Pentane 1.05 curve: 44 curve_name: Ethene ... Pentane curve_x: 1.05 shortname: 44_Ethene-Pentane_1.05 geometry: S66x8:44_1.05 reference_value: -1.862 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 44 Ethene ... Pentane 1.10 curve: 44 curve_name: Ethene ... Pentane curve_x: 1.10 shortname: 44_Ethene-Pentane_1.10 geometry: S66x8:44_1.10 reference_value: -1.674 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 44 Ethene ... Pentane 1.25 curve: 44 curve_name: Ethene ... Pentane curve_x: 1.25 shortname: 44_Ethene-Pentane_1.25 geometry: S66x8:44_1.25 reference_value: -1.090 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 44 Ethene ... Pentane 1.50 curve: 44 curve_name: Ethene ... Pentane curve_x: 1.50 shortname: 44_Ethene-Pentane_1.50 geometry: S66x8:44_1.50 reference_value: -0.492 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 44 Ethene ... Pentane 2.00 curve: 44 curve_name: Ethene ... Pentane curve_x: 2.00 shortname: 44_Ethene-Pentane_2.00 geometry: S66x8:44_2.00 reference_value: -0.120 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 45 Ethyne ... Pentane 0.90 curve: 45 curve_name: Ethyne ... Pentane curve_x: 0.90 shortname: 45_Ethyne-Pentane_0.90 geometry: S66x8:45_0.90 reference_value: -1.134 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 45 Ethyne ... Pentane 0.95 curve: 45 curve_name: Ethyne ... Pentane curve_x: 0.95 shortname: 45_Ethyne-Pentane_0.95 geometry: S66x8:45_0.95 reference_value: -1.631 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 45 Ethyne ... Pentane 1.00 curve: 45 curve_name: Ethyne ... Pentane curve_x: 1.00 shortname: 45_Ethyne-Pentane_1.00 geometry: S66x8:45_1.00 reference_value: -1.749 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 45 Ethyne ... Pentane 1.05 curve: 45 curve_name: Ethyne ... Pentane curve_x: 1.05 shortname: 45_Ethyne-Pentane_1.05 geometry: S66x8:45_1.05 reference_value: -1.676 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 45 Ethyne ... Pentane 1.10 curve: 45 curve_name: Ethyne ... Pentane curve_x: 1.10 shortname: 45_Ethyne-Pentane_1.10 geometry: S66x8:45_1.10 reference_value: -1.519 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 45 Ethyne ... Pentane 1.25 curve: 45 curve_name: Ethyne ... Pentane curve_x: 1.25 shortname: 45_Ethyne-Pentane_1.25 geometry: S66x8:45_1.25 reference_value: -0.977 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 45 Ethyne ... Pentane 1.50 curve: 45 curve_name: Ethyne ... Pentane curve_x: 1.50 shortname: 45_Ethyne-Pentane_1.50 geometry: S66x8:45_1.50 reference_value: -0.421 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 45 Ethyne ... Pentane 2.00 curve: 45 curve_name: Ethyne ... Pentane curve_x: 2.00 shortname: 45_Ethyne-Pentane_2.00 geometry: S66x8:45_2.00 reference_value: -0.097 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 46 Peptide ... Pentane 0.90 curve: 46 curve_name: Peptide ... Pentane curve_x: 0.90 shortname: 46_Peptide-Pentane_0.90 geometry: S66x8:46_0.90 reference_value: -3.751 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 46 Peptide ... Pentane 0.95 curve: 46 curve_name: Peptide ... Pentane curve_x: 0.95 shortname: 46_Peptide-Pentane_0.95 geometry: S66x8:46_0.95 reference_value: -4.205 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 46 Peptide ... Pentane 1.00 curve: 46 curve_name: Peptide ... Pentane curve_x: 1.00 shortname: 46_Peptide-Pentane_1.00 geometry: S66x8:46_1.00 reference_value: -4.244 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 46 Peptide ... Pentane 1.05 curve: 46 curve_name: Peptide ... Pentane curve_x: 1.05 shortname: 46_Peptide-Pentane_1.05 geometry: S66x8:46_1.05 reference_value: -4.048 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 46 Peptide ... Pentane 1.10 curve: 46 curve_name: Peptide ... Pentane curve_x: 1.10 shortname: 46_Peptide-Pentane_1.10 geometry: S66x8:46_1.10 reference_value: -3.730 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 46 Peptide ... Pentane 1.25 curve: 46 curve_name: Peptide ... Pentane curve_x: 1.25 shortname: 46_Peptide-Pentane_1.25 geometry: S66x8:46_1.25 reference_value: -2.628 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 46 Peptide ... Pentane 1.50 curve: 46 curve_name: Peptide ... Pentane curve_x: 1.50 shortname: 46_Peptide-Pentane_1.50 geometry: S66x8:46_1.50 reference_value: -1.188 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 46 Peptide ... Pentane 2.00 curve: 46 curve_name: Peptide ... Pentane curve_x: 2.00 shortname: 46_Peptide-Pentane_2.00 geometry: S66x8:46_2.00 reference_value: -0.286 setup: {} group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 47 Benzene ... Benzene (TS) 0.90 curve: 47 curve_name: Benzene ... Benzene (TS) curve_x: 0.90 shortname: 47_Benzene-Benzene_TS_0.90 geometry: S66x8:47_0.90 reference_value: -1.643 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 47 Benzene ... Benzene (TS) 0.95 curve: 47 curve_name: Benzene ... Benzene (TS) curve_x: 0.95 shortname: 47_Benzene-Benzene_TS_0.95 geometry: S66x8:47_0.95 reference_value: -2.578 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 47 Benzene ... Benzene (TS) 1.00 curve: 47 curve_name: Benzene ... Benzene (TS) curve_x: 1.00 shortname: 47_Benzene-Benzene_TS_1.00 geometry: S66x8:47_1.00 reference_value: -2.866 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 47 Benzene ... Benzene (TS) 1.05 curve: 47 curve_name: Benzene ... Benzene (TS) curve_x: 1.05 shortname: 47_Benzene-Benzene_TS_1.05 geometry: S66x8:47_1.05 reference_value: -2.816 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 47 Benzene ... Benzene (TS) 1.10 curve: 47 curve_name: Benzene ... Benzene (TS) curve_x: 1.10 shortname: 47_Benzene-Benzene_TS_1.10 geometry: S66x8:47_1.10 reference_value: -2.604 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 47 Benzene ... Benzene (TS) 1.25 curve: 47 curve_name: Benzene ... Benzene (TS) curve_x: 1.25 shortname: 47_Benzene-Benzene_TS_1.25 geometry: S66x8:47_1.25 reference_value: -1.767 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 47 Benzene ... Benzene (TS) 1.50 curve: 47 curve_name: Benzene ... Benzene (TS) curve_x: 1.50 shortname: 47_Benzene-Benzene_TS_1.50 geometry: S66x8:47_1.50 reference_value: -0.828 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 47 Benzene ... Benzene (TS) 2.00 curve: 47 curve_name: Benzene ... Benzene (TS) curve_x: 2.00 shortname: 47_Benzene-Benzene_TS_2.00 geometry: S66x8:47_2.00 reference_value: -0.224 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 48 Pyridine ... Pyridine (TS) 0.90 curve: 48 curve_name: Pyridine ... Pyridine (TS) curve_x: 0.90 shortname: 48_Pyridine-Pyridine_TS_0.90 geometry: S66x8:48_0.90 reference_value: -2.526 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 48 Pyridine ... Pyridine (TS) 0.95 curve: 48 curve_name: Pyridine ... Pyridine (TS) curve_x: 0.95 shortname: 48_Pyridine-Pyridine_TS_0.95 geometry: S66x8:48_0.95 reference_value: -3.307 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 48 Pyridine ... Pyridine (TS) 1.00 curve: 48 curve_name: Pyridine ... Pyridine (TS) curve_x: 1.00 shortname: 48_Pyridine-Pyridine_TS_1.00 geometry: S66x8:48_1.00 reference_value: -3.533 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 48 Pyridine ... Pyridine (TS) 1.05 curve: 48 curve_name: Pyridine ... Pyridine (TS) curve_x: 1.05 shortname: 48_Pyridine-Pyridine_TS_1.05 geometry: S66x8:48_1.05 reference_value: -3.453 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 48 Pyridine ... Pyridine (TS) 1.10 curve: 48 curve_name: Pyridine ... Pyridine (TS) curve_x: 1.10 shortname: 48_Pyridine-Pyridine_TS_1.10 geometry: S66x8:48_1.10 reference_value: -3.218 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 48 Pyridine ... Pyridine (TS) 1.25 curve: 48 curve_name: Pyridine ... Pyridine (TS) curve_x: 1.25 shortname: 48_Pyridine-Pyridine_TS_1.25 geometry: S66x8:48_1.25 reference_value: -2.292 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 48 Pyridine ... Pyridine (TS) 1.50 curve: 48 curve_name: Pyridine ... Pyridine (TS) curve_x: 1.50 shortname: 48_Pyridine-Pyridine_TS_1.50 geometry: S66x8:48_1.50 reference_value: -1.178 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 48 Pyridine ... Pyridine (TS) 2.00 curve: 48 curve_name: Pyridine ... Pyridine (TS) curve_x: 2.00 shortname: 48_Pyridine-Pyridine_TS_2.00 geometry: S66x8:48_2.00 reference_value: -0.371 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 49 Benzene ... Pyridine (TS) 0.90 curve: 49 curve_name: Benzene ... Pyridine (TS) curve_x: 0.90 shortname: 49_Benzene-Pyridine_TS_0.90 geometry: S66x8:49_0.90 reference_value: -2.087 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 49 Benzene ... Pyridine (TS) 0.95 curve: 49 curve_name: Benzene ... Pyridine (TS) curve_x: 0.95 shortname: 49_Benzene-Pyridine_TS_0.95 geometry: S66x8:49_0.95 reference_value: -3.041 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 49 Benzene ... Pyridine (TS) 1.00 curve: 49 curve_name: Benzene ... Pyridine (TS) curve_x: 1.00 shortname: 49_Benzene-Pyridine_TS_1.00 geometry: S66x8:49_1.00 reference_value: -3.324 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 49 Benzene ... Pyridine (TS) 1.05 curve: 49 curve_name: Benzene ... Pyridine (TS) curve_x: 1.05 shortname: 49_Benzene-Pyridine_TS_1.05 geometry: S66x8:49_1.05 reference_value: -3.257 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 49 Benzene ... Pyridine (TS) 1.10 curve: 49 curve_name: Benzene ... Pyridine (TS) curve_x: 1.10 shortname: 49_Benzene-Pyridine_TS_1.10 geometry: S66x8:49_1.10 reference_value: -3.020 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 49 Benzene ... Pyridine (TS) 1.25 curve: 49 curve_name: Benzene ... Pyridine (TS) curve_x: 1.25 shortname: 49_Benzene-Pyridine_TS_1.25 geometry: S66x8:49_1.25 reference_value: -2.098 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 49 Benzene ... Pyridine (TS) 1.50 curve: 49 curve_name: Benzene ... Pyridine (TS) curve_x: 1.50 shortname: 49_Benzene-Pyridine_TS_1.50 geometry: S66x8:49_1.50 reference_value: -1.049 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 49 Benzene ... Pyridine (TS) 2.00 curve: 49 curve_name: Benzene ... Pyridine (TS) curve_x: 2.00 shortname: 49_Benzene-Pyridine_TS_2.00 geometry: S66x8:49_2.00 reference_value: -0.333 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 50 Benzene ... Ethyne (CH-pi) 0.90 curve: 50 curve_name: Benzene ... Ethyne (CH-pi) curve_x: 0.90 shortname: 50_Benzene-Ethyne_CH-pi_0.90 geometry: S66x8:50_0.90 reference_value: -1.869 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 50 Benzene ... Ethyne (CH-pi) 0.95 curve: 50 curve_name: Benzene ... Ethyne (CH-pi) curve_x: 0.95 shortname: 50_Benzene-Ethyne_CH-pi_0.95 geometry: S66x8:50_0.95 reference_value: -2.646 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 50 Benzene ... Ethyne (CH-pi) 1.00 curve: 50 curve_name: Benzene ... Ethyne (CH-pi) curve_x: 1.00 shortname: 50_Benzene-Ethyne_CH-pi_1.00 geometry: S66x8:50_1.00 reference_value: -2.864 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 50 Benzene ... Ethyne (CH-pi) 1.05 curve: 50 curve_name: Benzene ... Ethyne (CH-pi) curve_x: 1.05 shortname: 50_Benzene-Ethyne_CH-pi_1.05 geometry: S66x8:50_1.05 reference_value: -2.791 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 50 Benzene ... Ethyne (CH-pi) 1.10 curve: 50 curve_name: Benzene ... Ethyne (CH-pi) curve_x: 1.10 shortname: 50_Benzene-Ethyne_CH-pi_1.10 geometry: S66x8:50_1.10 reference_value: -2.580 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 50 Benzene ... Ethyne (CH-pi) 1.25 curve: 50 curve_name: Benzene ... Ethyne (CH-pi) curve_x: 1.25 shortname: 50_Benzene-Ethyne_CH-pi_1.25 geometry: S66x8:50_1.25 reference_value: -1.785 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 50 Benzene ... Ethyne (CH-pi) 1.50 curve: 50 curve_name: Benzene ... Ethyne (CH-pi) curve_x: 1.50 shortname: 50_Benzene-Ethyne_CH-pi_1.50 geometry: S66x8:50_1.50 reference_value: -0.889 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 50 Benzene ... Ethyne (CH-pi) 2.00 curve: 50 curve_name: Benzene ... Ethyne (CH-pi) curve_x: 2.00 shortname: 50_Benzene-Ethyne_CH-pi_2.00 geometry: S66x8:50_2.00 reference_value: -0.271 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 51 Ethyne ... Ethyne (TS) 0.90 curve: 51 curve_name: Ethyne ... Ethyne (TS) curve_x: 0.90 shortname: 51_Ethyne-Ethyne_TS_0.90 geometry: S66x8:51_0.90 reference_value: -1.207 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 51 Ethyne ... Ethyne (TS) 0.95 curve: 51 curve_name: Ethyne ... Ethyne (TS) curve_x: 0.95 shortname: 51_Ethyne-Ethyne_TS_0.95 geometry: S66x8:51_0.95 reference_value: -1.470 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 51 Ethyne ... Ethyne (TS) 1.00 curve: 51 curve_name: Ethyne ... Ethyne (TS) curve_x: 1.00 shortname: 51_Ethyne-Ethyne_TS_1.00 geometry: S66x8:51_1.00 reference_value: -1.523 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 51 Ethyne ... Ethyne (TS) 1.05 curve: 51 curve_name: Ethyne ... Ethyne (TS) curve_x: 1.05 shortname: 51_Ethyne-Ethyne_TS_1.05 geometry: S66x8:51_1.05 reference_value: -1.462 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 51 Ethyne ... Ethyne (TS) 1.10 curve: 51 curve_name: Ethyne ... Ethyne (TS) curve_x: 1.10 shortname: 51_Ethyne-Ethyne_TS_1.10 geometry: S66x8:51_1.10 reference_value: -1.346 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 51 Ethyne ... Ethyne (TS) 1.25 curve: 51 curve_name: Ethyne ... Ethyne (TS) curve_x: 1.25 shortname: 51_Ethyne-Ethyne_TS_1.25 geometry: S66x8:51_1.25 reference_value: -0.933 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 51 Ethyne ... Ethyne (TS) 1.50 curve: 51 curve_name: Ethyne ... Ethyne (TS) curve_x: 1.50 shortname: 51_Ethyne-Ethyne_TS_1.50 geometry: S66x8:51_1.50 reference_value: -0.461 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 51 Ethyne ... Ethyne (TS) 2.00 curve: 51 curve_name: Ethyne ... Ethyne (TS) curve_x: 2.00 shortname: 51_Ethyne-Ethyne_TS_2.00 geometry: S66x8:51_2.00 reference_value: -0.135 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 52 Benzene ... AcOH (OH-pi) 0.90 curve: 52 curve_name: Benzene ... AcOH (OH-pi) curve_x: 0.90 shortname: 52_Benzene-AcOH_OH-pi_0.90 geometry: S66x8:52_0.90 reference_value: -3.968 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 52 Benzene ... AcOH (OH-pi) 0.95 curve: 52 curve_name: Benzene ... AcOH (OH-pi) curve_x: 0.95 shortname: 52_Benzene-AcOH_OH-pi_0.95 geometry: S66x8:52_0.95 reference_value: -4.580 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 52 Benzene ... AcOH (OH-pi) 1.00 curve: 52 curve_name: Benzene ... AcOH (OH-pi) curve_x: 1.00 shortname: 52_Benzene-AcOH_OH-pi_1.00 geometry: S66x8:52_1.00 reference_value: -4.704 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 52 Benzene ... AcOH (OH-pi) 1.05 curve: 52 curve_name: Benzene ... AcOH (OH-pi) curve_x: 1.05 shortname: 52_Benzene-AcOH_OH-pi_1.05 geometry: S66x8:52_1.05 reference_value: -4.550 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 52 Benzene ... AcOH (OH-pi) 1.10 curve: 52 curve_name: Benzene ... AcOH (OH-pi) curve_x: 1.10 shortname: 52_Benzene-AcOH_OH-pi_1.10 geometry: S66x8:52_1.10 reference_value: -4.250 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 52 Benzene ... AcOH (OH-pi) 1.25 curve: 52 curve_name: Benzene ... AcOH (OH-pi) curve_x: 1.25 shortname: 52_Benzene-AcOH_OH-pi_1.25 geometry: S66x8:52_1.25 reference_value: -3.126 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 52 Benzene ... AcOH (OH-pi) 1.50 curve: 52 curve_name: Benzene ... AcOH (OH-pi) curve_x: 1.50 shortname: 52_Benzene-AcOH_OH-pi_1.50 geometry: S66x8:52_1.50 reference_value: -1.699 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 52 Benzene ... AcOH (OH-pi) 2.00 curve: 52 curve_name: Benzene ... AcOH (OH-pi) curve_x: 2.00 shortname: 52_Benzene-AcOH_OH-pi_2.00 geometry: S66x8:52_2.00 reference_value: -0.554 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 53 Benzene ... AcNH2 (NH-pi) 0.90 curve: 53 curve_name: Benzene ... AcNH2 (NH-pi) curve_x: 0.90 shortname: 53_Benzene-AcNH2_NH-pi_0.90 geometry: S66x8:53_0.90 reference_value: -3.787 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 53 Benzene ... AcNH2 (NH-pi) 0.95 curve: 53 curve_name: Benzene ... AcNH2 (NH-pi) curve_x: 0.95 shortname: 53_Benzene-AcNH2_NH-pi_0.95 geometry: S66x8:53_0.95 reference_value: -4.265 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 53 Benzene ... AcNH2 (NH-pi) 1.00 curve: 53 curve_name: Benzene ... AcNH2 (NH-pi) curve_x: 1.00 shortname: 53_Benzene-AcNH2_NH-pi_1.00 geometry: S66x8:53_1.00 reference_value: -4.358 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 53 Benzene ... AcNH2 (NH-pi) 1.05 curve: 53 curve_name: Benzene ... AcNH2 (NH-pi) curve_x: 1.05 shortname: 53_Benzene-AcNH2_NH-pi_1.05 geometry: S66x8:53_1.05 reference_value: -4.225 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 53 Benzene ... AcNH2 (NH-pi) 1.10 curve: 53 curve_name: Benzene ... AcNH2 (NH-pi) curve_x: 1.10 shortname: 53_Benzene-AcNH2_NH-pi_1.10 geometry: S66x8:53_1.10 reference_value: -3.967 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 53 Benzene ... AcNH2 (NH-pi) 1.25 curve: 53 curve_name: Benzene ... AcNH2 (NH-pi) curve_x: 1.25 shortname: 53_Benzene-AcNH2_NH-pi_1.25 geometry: S66x8:53_1.25 reference_value: -2.973 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 53 Benzene ... AcNH2 (NH-pi) 1.50 curve: 53 curve_name: Benzene ... AcNH2 (NH-pi) curve_x: 1.50 shortname: 53_Benzene-AcNH2_NH-pi_1.50 geometry: S66x8:53_1.50 reference_value: -1.645 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 53 Benzene ... AcNH2 (NH-pi) 2.00 curve: 53 curve_name: Benzene ... AcNH2 (NH-pi) curve_x: 2.00 shortname: 53_Benzene-AcNH2_NH-pi_2.00 geometry: S66x8:53_2.00 reference_value: -0.481 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 54 Benzene ... Water (OH-pi) 0.90 curve: 54 curve_name: Benzene ... Water (OH-pi) curve_x: 0.90 shortname: 54_Benzene-Water_OH-pi_0.90 geometry: S66x8:54_0.90 reference_value: -2.804 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 54 Benzene ... Water (OH-pi) 0.95 curve: 54 curve_name: Benzene ... Water (OH-pi) curve_x: 0.95 shortname: 54_Benzene-Water_OH-pi_0.95 geometry: S66x8:54_0.95 reference_value: -3.213 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 54 Benzene ... Water (OH-pi) 1.00 curve: 54 curve_name: Benzene ... Water (OH-pi) curve_x: 1.00 shortname: 54_Benzene-Water_OH-pi_1.00 geometry: S66x8:54_1.00 reference_value: -3.268 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 54 Benzene ... Water (OH-pi) 1.05 curve: 54 curve_name: Benzene ... Water (OH-pi) curve_x: 1.05 shortname: 54_Benzene-Water_OH-pi_1.05 geometry: S66x8:54_1.05 reference_value: -3.132 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 54 Benzene ... Water (OH-pi) 1.10 curve: 54 curve_name: Benzene ... Water (OH-pi) curve_x: 1.10 shortname: 54_Benzene-Water_OH-pi_1.10 geometry: S66x8:54_1.10 reference_value: -2.901 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 54 Benzene ... Water (OH-pi) 1.25 curve: 54 curve_name: Benzene ... Water (OH-pi) curve_x: 1.25 shortname: 54_Benzene-Water_OH-pi_1.25 geometry: S66x8:54_1.25 reference_value: -2.102 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 54 Benzene ... Water (OH-pi) 1.50 curve: 54 curve_name: Benzene ... Water (OH-pi) curve_x: 1.50 shortname: 54_Benzene-Water_OH-pi_1.50 geometry: S66x8:54_1.50 reference_value: -1.156 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 54 Benzene ... Water (OH-pi) 2.00 curve: 54 curve_name: Benzene ... Water (OH-pi) curve_x: 2.00 shortname: 54_Benzene-Water_OH-pi_2.00 geometry: S66x8:54_2.00 reference_value: -0.416 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 55 Benzene ... MeOH (OH-pi) 0.90 curve: 55 curve_name: Benzene ... MeOH (OH-pi) curve_x: 0.90 shortname: 55_Benzene-MeOH_OH-pi_0.90 geometry: S66x8:55_0.90 reference_value: -3.453 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 55 Benzene ... MeOH (OH-pi) 0.95 curve: 55 curve_name: Benzene ... MeOH (OH-pi) curve_x: 0.95 shortname: 55_Benzene-MeOH_OH-pi_0.95 geometry: S66x8:55_0.95 reference_value: -4.047 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 55 Benzene ... MeOH (OH-pi) 1.00 curve: 55 curve_name: Benzene ... MeOH (OH-pi) curve_x: 1.00 shortname: 55_Benzene-MeOH_OH-pi_1.00 geometry: S66x8:55_1.00 reference_value: -4.187 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 55 Benzene ... MeOH (OH-pi) 1.05 curve: 55 curve_name: Benzene ... MeOH (OH-pi) curve_x: 1.05 shortname: 55_Benzene-MeOH_OH-pi_1.05 geometry: S66x8:55_1.05 reference_value: -4.065 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 55 Benzene ... MeOH (OH-pi) 1.10 curve: 55 curve_name: Benzene ... MeOH (OH-pi) curve_x: 1.10 shortname: 55_Benzene-MeOH_OH-pi_1.10 geometry: S66x8:55_1.10 reference_value: -3.804 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 55 Benzene ... MeOH (OH-pi) 1.25 curve: 55 curve_name: Benzene ... MeOH (OH-pi) curve_x: 1.25 shortname: 55_Benzene-MeOH_OH-pi_1.25 geometry: S66x8:55_1.25 reference_value: -2.800 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 55 Benzene ... MeOH (OH-pi) 1.50 curve: 55 curve_name: Benzene ... MeOH (OH-pi) curve_x: 1.50 shortname: 55_Benzene-MeOH_OH-pi_1.50 geometry: S66x8:55_1.50 reference_value: -1.528 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 55 Benzene ... MeOH (OH-pi) 2.00 curve: 55 curve_name: Benzene ... MeOH (OH-pi) curve_x: 2.00 shortname: 55_Benzene-MeOH_OH-pi_2.00 geometry: S66x8:55_2.00 reference_value: -0.517 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 56 Benzene ... MeNH2 (NH-pi) 0.90 curve: 56 curve_name: Benzene ... MeNH2 (NH-pi) curve_x: 0.90 shortname: 56_Benzene-MeNH2_NH-pi_0.90 geometry: S66x8:56_0.90 reference_value: -2.512 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 56 Benzene ... MeNH2 (NH-pi) 0.95 curve: 56 curve_name: Benzene ... MeNH2 (NH-pi) curve_x: 0.95 shortname: 56_Benzene-MeNH2_NH-pi_0.95 geometry: S66x8:56_0.95 reference_value: -3.087 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 56 Benzene ... MeNH2 (NH-pi) 1.00 curve: 56 curve_name: Benzene ... MeNH2 (NH-pi) curve_x: 1.00 shortname: 56_Benzene-MeNH2_NH-pi_1.00 geometry: S66x8:56_1.00 reference_value: -3.231 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 56 Benzene ... MeNH2 (NH-pi) 1.05 curve: 56 curve_name: Benzene ... MeNH2 (NH-pi) curve_x: 1.05 shortname: 56_Benzene-MeNH2_NH-pi_1.05 geometry: S66x8:56_1.05 reference_value: -3.119 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 56 Benzene ... MeNH2 (NH-pi) 1.10 curve: 56 curve_name: Benzene ... MeNH2 (NH-pi) curve_x: 1.10 shortname: 56_Benzene-MeNH2_NH-pi_1.10 geometry: S66x8:56_1.10 reference_value: -2.863 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 56 Benzene ... MeNH2 (NH-pi) 1.25 curve: 56 curve_name: Benzene ... MeNH2 (NH-pi) curve_x: 1.25 shortname: 56_Benzene-MeNH2_NH-pi_1.25 geometry: S66x8:56_1.25 reference_value: -1.950 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 56 Benzene ... MeNH2 (NH-pi) 1.50 curve: 56 curve_name: Benzene ... MeNH2 (NH-pi) curve_x: 1.50 shortname: 56_Benzene-MeNH2_NH-pi_1.50 geometry: S66x8:56_1.50 reference_value: -0.940 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 56 Benzene ... MeNH2 (NH-pi) 2.00 curve: 56 curve_name: Benzene ... MeNH2 (NH-pi) curve_x: 2.00 shortname: 56_Benzene-MeNH2_NH-pi_2.00 geometry: S66x8:56_2.00 reference_value: -0.261 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 57 Benzene ... Peptide (NH-pi) 0.90 curve: 57 curve_name: Benzene ... Peptide (NH-pi) curve_x: 0.90 shortname: 57_Benzene-Peptide_NH-pi_0.90 geometry: S66x8:57_0.90 reference_value: -3.746 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 57 Benzene ... Peptide (NH-pi) 0.95 curve: 57 curve_name: Benzene ... Peptide (NH-pi) curve_x: 0.95 shortname: 57_Benzene-Peptide_NH-pi_0.95 geometry: S66x8:57_0.95 reference_value: -4.955 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 57 Benzene ... Peptide (NH-pi) 1.00 curve: 57 curve_name: Benzene ... Peptide (NH-pi) curve_x: 1.00 shortname: 57_Benzene-Peptide_NH-pi_1.00 geometry: S66x8:57_1.00 reference_value: -5.280 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 57 Benzene ... Peptide (NH-pi) 1.05 curve: 57 curve_name: Benzene ... Peptide (NH-pi) curve_x: 1.05 shortname: 57_Benzene-Peptide_NH-pi_1.05 geometry: S66x8:57_1.05 reference_value: -5.144 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 57 Benzene ... Peptide (NH-pi) 1.10 curve: 57 curve_name: Benzene ... Peptide (NH-pi) curve_x: 1.10 shortname: 57_Benzene-Peptide_NH-pi_1.10 geometry: S66x8:57_1.10 reference_value: -4.782 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 57 Benzene ... Peptide (NH-pi) 1.25 curve: 57 curve_name: Benzene ... Peptide (NH-pi) curve_x: 1.25 shortname: 57_Benzene-Peptide_NH-pi_1.25 geometry: S66x8:57_1.25 reference_value: -3.414 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 57 Benzene ... Peptide (NH-pi) 1.50 curve: 57 curve_name: Benzene ... Peptide (NH-pi) curve_x: 1.50 shortname: 57_Benzene-Peptide_NH-pi_1.50 geometry: S66x8:57_1.50 reference_value: -1.803 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 57 Benzene ... Peptide (NH-pi) 2.00 curve: 57 curve_name: Benzene ... Peptide (NH-pi) curve_x: 2.00 shortname: 57_Benzene-Peptide_NH-pi_2.00 geometry: S66x8:57_2.00 reference_value: -0.618 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 58 Pyridine ... Pyridine (CH-N) 0.90 curve: 58 curve_name: Pyridine ... Pyridine (CH-N) curve_x: 0.90 shortname: 58_Pyridine-Pyridine_CH-N_0.90 geometry: S66x8:58_0.90 reference_value: -2.804 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 58 Pyridine ... Pyridine (CH-N) 0.95 curve: 58 curve_name: Pyridine ... Pyridine (CH-N) curve_x: 0.95 shortname: 58_Pyridine-Pyridine_CH-N_0.95 geometry: S66x8:58_0.95 reference_value: -3.819 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 58 Pyridine ... Pyridine (CH-N) 1.00 curve: 58 curve_name: Pyridine ... Pyridine (CH-N) curve_x: 1.00 shortname: 58_Pyridine-Pyridine_CH-N_1.00 geometry: S66x8:58_1.00 reference_value: -4.146 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 58 Pyridine ... Pyridine (CH-N) 1.05 curve: 58 curve_name: Pyridine ... Pyridine (CH-N) curve_x: 1.05 shortname: 58_Pyridine-Pyridine_CH-N_1.05 geometry: S66x8:58_1.05 reference_value: -3.885 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 58 Pyridine ... Pyridine (CH-N) 1.10 curve: 58 curve_name: Pyridine ... Pyridine (CH-N) curve_x: 1.10 shortname: 58_Pyridine-Pyridine_CH-N_1.10 geometry: S66x8:58_1.10 reference_value: -3.446 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 58 Pyridine ... Pyridine (CH-N) 1.25 curve: 58 curve_name: Pyridine ... Pyridine (CH-N) curve_x: 1.25 shortname: 58_Pyridine-Pyridine_CH-N_1.25 geometry: S66x8:58_1.25 reference_value: -2.181 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 58 Pyridine ... Pyridine (CH-N) 1.50 curve: 58 curve_name: Pyridine ... Pyridine (CH-N) curve_x: 1.50 shortname: 58_Pyridine-Pyridine_CH-N_1.50 geometry: S66x8:58_1.50 reference_value: -1.010 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 58 Pyridine ... Pyridine (CH-N) 2.00 curve: 58 curve_name: Pyridine ... Pyridine (CH-N) curve_x: 2.00 shortname: 58_Pyridine-Pyridine_CH-N_2.00 geometry: S66x8:58_2.00 reference_value: -0.275 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 59 Ethyne ... Water (CH-O) 0.90 curve: 59 curve_name: Ethyne ... Water (CH-O) curve_x: 0.90 shortname: 59_Ethyne-Water_CH-O_0.90 geometry: S66x8:59_0.90 reference_value: -2.515 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 59 Ethyne ... Water (CH-O) 0.95 curve: 59 curve_name: Ethyne ... Water (CH-O) curve_x: 0.95 shortname: 59_Ethyne-Water_CH-O_0.95 geometry: S66x8:59_0.95 reference_value: -2.797 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 59 Ethyne ... Water (CH-O) 1.00 curve: 59 curve_name: Ethyne ... Water (CH-O) curve_x: 1.00 shortname: 59_Ethyne-Water_CH-O_1.00 geometry: S66x8:59_1.00 reference_value: -2.847 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 59 Ethyne ... Water (CH-O) 1.05 curve: 59 curve_name: Ethyne ... Water (CH-O) curve_x: 1.05 shortname: 59_Ethyne-Water_CH-O_1.05 geometry: S66x8:59_1.05 reference_value: -2.759 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 59 Ethyne ... Water (CH-O) 1.10 curve: 59 curve_name: Ethyne ... Water (CH-O) curve_x: 1.10 shortname: 59_Ethyne-Water_CH-O_1.10 geometry: S66x8:59_1.10 reference_value: -2.596 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 59 Ethyne ... Water (CH-O) 1.25 curve: 59 curve_name: Ethyne ... Water (CH-O) curve_x: 1.25 shortname: 59_Ethyne-Water_CH-O_1.25 geometry: S66x8:59_1.25 reference_value: -1.981 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 59 Ethyne ... Water (CH-O) 1.50 curve: 59 curve_name: Ethyne ... Water (CH-O) curve_x: 1.50 shortname: 59_Ethyne-Water_CH-O_1.50 geometry: S66x8:59_1.50 reference_value: -1.169 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 59 Ethyne ... Water (CH-O) 2.00 curve: 59 curve_name: Ethyne ... Water (CH-O) curve_x: 2.00 shortname: 59_Ethyne-Water_CH-O_2.00 geometry: S66x8:59_2.00 reference_value: -0.458 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 60 Ethyne ... AcOH (OH-pi) 0.90 curve: 60 curve_name: Ethyne ... AcOH (OH-pi) curve_x: 0.90 shortname: 60_Ethyne-AcOH_OH-pi_0.90 geometry: S66x8:60_0.90 reference_value: -4.284 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 60 Ethyne ... AcOH (OH-pi) 0.95 curve: 60 curve_name: Ethyne ... AcOH (OH-pi) curve_x: 0.95 shortname: 60_Ethyne-AcOH_OH-pi_0.95 geometry: S66x8:60_0.95 reference_value: -4.781 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 60 Ethyne ... AcOH (OH-pi) 1.00 curve: 60 curve_name: Ethyne ... AcOH (OH-pi) curve_x: 1.00 shortname: 60_Ethyne-AcOH_OH-pi_1.00 geometry: S66x8:60_1.00 reference_value: -4.860 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 60 Ethyne ... AcOH (OH-pi) 1.05 curve: 60 curve_name: Ethyne ... AcOH (OH-pi) curve_x: 1.05 shortname: 60_Ethyne-AcOH_OH-pi_1.05 geometry: S66x8:60_1.05 reference_value: -4.693 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 60 Ethyne ... AcOH (OH-pi) 1.10 curve: 60 curve_name: Ethyne ... AcOH (OH-pi) curve_x: 1.10 shortname: 60_Ethyne-AcOH_OH-pi_1.10 geometry: S66x8:60_1.10 reference_value: -4.390 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 60 Ethyne ... AcOH (OH-pi) 1.25 curve: 60 curve_name: Ethyne ... AcOH (OH-pi) curve_x: 1.25 shortname: 60_Ethyne-AcOH_OH-pi_1.25 geometry: S66x8:60_1.25 reference_value: -3.255 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 60 Ethyne ... AcOH (OH-pi) 1.50 curve: 60 curve_name: Ethyne ... AcOH (OH-pi) curve_x: 1.50 shortname: 60_Ethyne-AcOH_OH-pi_1.50 geometry: S66x8:60_1.50 reference_value: -1.772 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 60 Ethyne ... AcOH (OH-pi) 2.00 curve: 60 curve_name: Ethyne ... AcOH (OH-pi) curve_x: 2.00 shortname: 60_Ethyne-AcOH_OH-pi_2.00 geometry: S66x8:60_2.00 reference_value: -0.557 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 61 Pentane ... AcOH 0.90 curve: 61 curve_name: Pentane ... AcOH curve_x: 0.90 shortname: 61_Pentane-AcOH_0.90 geometry: S66x8:61_0.90 reference_value: -2.700 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 61 Pentane ... AcOH 0.95 curve: 61 curve_name: Pentane ... AcOH curve_x: 0.95 shortname: 61_Pentane-AcOH_0.95 geometry: S66x8:61_0.95 reference_value: -2.901 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 61 Pentane ... AcOH 1.00 curve: 61 curve_name: Pentane ... AcOH curve_x: 1.00 shortname: 61_Pentane-AcOH_1.00 geometry: S66x8:61_1.00 reference_value: -2.879 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 61 Pentane ... AcOH 1.05 curve: 61 curve_name: Pentane ... AcOH curve_x: 1.05 shortname: 61_Pentane-AcOH_1.05 geometry: S66x8:61_1.05 reference_value: -2.730 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 61 Pentane ... AcOH 1.10 curve: 61 curve_name: Pentane ... AcOH curve_x: 1.10 shortname: 61_Pentane-AcOH_1.10 geometry: S66x8:61_1.10 reference_value: -2.515 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 61 Pentane ... AcOH 1.25 curve: 61 curve_name: Pentane ... AcOH curve_x: 1.25 shortname: 61_Pentane-AcOH_1.25 geometry: S66x8:61_1.25 reference_value: -1.788 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 61 Pentane ... AcOH 1.50 curve: 61 curve_name: Pentane ... AcOH curve_x: 1.50 shortname: 61_Pentane-AcOH_1.50 geometry: S66x8:61_1.50 reference_value: -0.784 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 61 Pentane ... AcOH 2.00 curve: 61 curve_name: Pentane ... AcOH curve_x: 2.00 shortname: 61_Pentane-AcOH_2.00 geometry: S66x8:61_2.00 reference_value: -0.168 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 62 Pentane ... AcNH2 0.90 curve: 62 curve_name: Pentane ... AcNH2 curve_x: 0.90 shortname: 62_Pentane-AcNH2_0.90 geometry: S66x8:62_0.90 reference_value: -3.152 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 62 Pentane ... AcNH2 0.95 curve: 62 curve_name: Pentane ... AcNH2 curve_x: 0.95 shortname: 62_Pentane-AcNH2_0.95 geometry: S66x8:62_0.95 reference_value: -3.501 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 62 Pentane ... AcNH2 1.00 curve: 62 curve_name: Pentane ... AcNH2 curve_x: 1.00 shortname: 62_Pentane-AcNH2_1.00 geometry: S66x8:62_1.00 reference_value: -3.505 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 62 Pentane ... AcNH2 1.05 curve: 62 curve_name: Pentane ... AcNH2 curve_x: 1.05 shortname: 62_Pentane-AcNH2_1.05 geometry: S66x8:62_1.05 reference_value: -3.321 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 62 Pentane ... AcNH2 1.10 curve: 62 curve_name: Pentane ... AcNH2 curve_x: 1.10 shortname: 62_Pentane-AcNH2_1.10 geometry: S66x8:62_1.10 reference_value: -3.043 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 62 Pentane ... AcNH2 1.25 curve: 62 curve_name: Pentane ... AcNH2 curve_x: 1.25 shortname: 62_Pentane-AcNH2_1.25 geometry: S66x8:62_1.25 reference_value: -2.116 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 62 Pentane ... AcNH2 1.50 curve: 62 curve_name: Pentane ... AcNH2 curve_x: 1.50 shortname: 62_Pentane-AcNH2_1.50 geometry: S66x8:62_1.50 reference_value: -1.043 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 62 Pentane ... AcNH2 2.00 curve: 62 curve_name: Pentane ... AcNH2 curve_x: 2.00 shortname: 62_Pentane-AcNH2_2.00 geometry: S66x8:62_2.00 reference_value: -0.273 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 63 Benzene ... AcOH 0.90 curve: 63 curve_name: Benzene ... AcOH curve_x: 0.90 shortname: 63_Benzene-AcOH_0.90 geometry: S66x8:63_0.90 reference_value: -2.734 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 63 Benzene ... AcOH 0.95 curve: 63 curve_name: Benzene ... AcOH curve_x: 0.95 shortname: 63_Benzene-AcOH_0.95 geometry: S66x8:63_0.95 reference_value: -3.600 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 63 Benzene ... AcOH 1.00 curve: 63 curve_name: Benzene ... AcOH curve_x: 1.00 shortname: 63_Benzene-AcOH_1.00 geometry: S66x8:63_1.00 reference_value: -3.801 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 63 Benzene ... AcOH 1.05 curve: 63 curve_name: Benzene ... AcOH curve_x: 1.05 shortname: 63_Benzene-AcOH_1.05 geometry: S66x8:63_1.05 reference_value: -3.652 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 63 Benzene ... AcOH 1.10 curve: 63 curve_name: Benzene ... AcOH curve_x: 1.10 shortname: 63_Benzene-AcOH_1.10 geometry: S66x8:63_1.10 reference_value: -3.338 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 63 Benzene ... AcOH 1.25 curve: 63 curve_name: Benzene ... AcOH curve_x: 1.25 shortname: 63_Benzene-AcOH_1.25 geometry: S66x8:63_1.25 reference_value: -2.236 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 63 Benzene ... AcOH 1.50 curve: 63 curve_name: Benzene ... AcOH curve_x: 1.50 shortname: 63_Benzene-AcOH_1.50 geometry: S66x8:63_1.50 reference_value: -1.020 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 63 Benzene ... AcOH 2.00 curve: 63 curve_name: Benzene ... AcOH curve_x: 2.00 shortname: 63_Benzene-AcOH_2.00 geometry: S66x8:63_2.00 reference_value: -0.262 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 64 Peptide ... Ethene 0.90 curve: 64 curve_name: Peptide ... Ethene curve_x: 0.90 shortname: 64_Peptide-Ethene_0.90 geometry: S66x8:64_0.90 reference_value: -2.600 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 64 Peptide ... Ethene 0.95 curve: 64 curve_name: Peptide ... Ethene curve_x: 0.95 shortname: 64_Peptide-Ethene_0.95 geometry: S66x8:64_0.95 reference_value: -2.949 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 64 Peptide ... Ethene 1.00 curve: 64 curve_name: Peptide ... Ethene curve_x: 1.00 shortname: 64_Peptide-Ethene_1.00 geometry: S66x8:64_1.00 reference_value: -2.988 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 64 Peptide ... Ethene 1.05 curve: 64 curve_name: Peptide ... Ethene curve_x: 1.05 shortname: 64_Peptide-Ethene_1.05 geometry: S66x8:64_1.05 reference_value: -2.854 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 64 Peptide ... Ethene 1.10 curve: 64 curve_name: Peptide ... Ethene curve_x: 1.10 shortname: 64_Peptide-Ethene_1.10 geometry: S66x8:64_1.10 reference_value: -2.631 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 64 Peptide ... Ethene 1.25 curve: 64 curve_name: Peptide ... Ethene curve_x: 1.25 shortname: 64_Peptide-Ethene_1.25 geometry: S66x8:64_1.25 reference_value: -1.856 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 64 Peptide ... Ethene 1.50 curve: 64 curve_name: Peptide ... Ethene curve_x: 1.50 shortname: 64_Peptide-Ethene_1.50 geometry: S66x8:64_1.50 reference_value: -0.877 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 64 Peptide ... Ethene 2.00 curve: 64 curve_name: Peptide ... Ethene curve_x: 2.00 shortname: 64_Peptide-Ethene_2.00 geometry: S66x8:64_2.00 reference_value: -0.189 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 65 Pyridine ... Ethyne 0.90 curve: 65 curve_name: Pyridine ... Ethyne curve_x: 0.90 shortname: 65_Pyridine-Ethyne_0.90 geometry: S66x8:65_0.90 reference_value: -3.535 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 65 Pyridine ... Ethyne 0.95 curve: 65 curve_name: Pyridine ... Ethyne curve_x: 0.95 shortname: 65_Pyridine-Ethyne_0.95 geometry: S66x8:65_0.95 reference_value: -3.910 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 65 Pyridine ... Ethyne 1.00 curve: 65 curve_name: Pyridine ... Ethyne curve_x: 1.00 shortname: 65_Pyridine-Ethyne_1.00 geometry: S66x8:65_1.00 reference_value: -3.990 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 65 Pyridine ... Ethyne 1.05 curve: 65 curve_name: Pyridine ... Ethyne curve_x: 1.05 shortname: 65_Pyridine-Ethyne_1.05 geometry: S66x8:65_1.05 reference_value: -3.887 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 65 Pyridine ... Ethyne 1.10 curve: 65 curve_name: Pyridine ... Ethyne curve_x: 1.10 shortname: 65_Pyridine-Ethyne_1.10 geometry: S66x8:65_1.10 reference_value: -3.679 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 65 Pyridine ... Ethyne 1.25 curve: 65 curve_name: Pyridine ... Ethyne curve_x: 1.25 shortname: 65_Pyridine-Ethyne_1.25 geometry: S66x8:65_1.25 reference_value: -2.843 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 65 Pyridine ... Ethyne 1.50 curve: 65 curve_name: Pyridine ... Ethyne curve_x: 1.50 shortname: 65_Pyridine-Ethyne_1.50 geometry: S66x8:65_1.50 reference_value: -1.670 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 65 Pyridine ... Ethyne 2.00 curve: 65 curve_name: Pyridine ... Ethyne curve_x: 2.00 shortname: 65_Pyridine-Ethyne_2.00 geometry: S66x8:65_2.00 reference_value: -0.616 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 66 MeNH2 ... Pyridine 0.90 curve: 66 curve_name: MeNH2 ... Pyridine curve_x: 0.90 shortname: 66_MeNH2-Pyridine_0.90 geometry: S66x8:66_0.90 reference_value: -3.445 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 66 MeNH2 ... Pyridine 0.95 curve: 66 curve_name: MeNH2 ... Pyridine curve_x: 0.95 shortname: 66_MeNH2-Pyridine_0.95 geometry: S66x8:66_0.95 reference_value: -3.875 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 66 MeNH2 ... Pyridine 1.00 curve: 66 curve_name: MeNH2 ... Pyridine curve_x: 1.00 shortname: 66_MeNH2-Pyridine_1.00 geometry: S66x8:66_1.00 reference_value: -3.966 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 66 MeNH2 ... Pyridine 1.05 curve: 66 curve_name: MeNH2 ... Pyridine curve_x: 1.05 shortname: 66_MeNH2-Pyridine_1.05 geometry: S66x8:66_1.05 reference_value: -3.850 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 66 MeNH2 ... Pyridine 1.10 curve: 66 curve_name: MeNH2 ... Pyridine curve_x: 1.10 shortname: 66_MeNH2-Pyridine_1.10 geometry: S66x8:66_1.10 reference_value: -3.618 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 66 MeNH2 ... Pyridine 1.25 curve: 66 curve_name: MeNH2 ... Pyridine curve_x: 1.25 shortname: 66_MeNH2-Pyridine_1.25 geometry: S66x8:66_1.25 reference_value: -2.713 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 66 MeNH2 ... Pyridine 1.50 curve: 66 curve_name: MeNH2 ... Pyridine curve_x: 1.50 shortname: 66_MeNH2-Pyridine_1.50 geometry: S66x8:66_1.50 reference_value: -1.503 setup: {} group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 66 MeNH2 ... Pyridine 2.00 curve: 66 curve_name: MeNH2 ... Pyridine curve_x: 2.00 shortname: 66_MeNH2-Pyridine_2.00 geometry: S66x8:66_2.00 reference_value: -0.494 setup: {} group: others tags: "other" #=============================================================================== # Plots #=============================================================================== plots: - !ruby/object:ProtocolDataset::DataSetPlot name: "01 Water ... Water" filename: 01_Water-Water first: 0 last: 7 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "02 Water ... MeOH" filename: 02_Water-MeOH first: 8 last: 15 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "03 Water ... MeNH2" filename: 03_Water-MeNH2 first: 16 last: 23 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "04 Water ... Peptide" filename: 04_Water-Peptide first: 24 last: 31 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "05 MeOH ... MeOH" filename: 05_MeOH-MeOH first: 32 last: 39 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "06 MeOH ... MeNH2" filename: 06_MeOH-MeNH2 first: 40 last: 47 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "07 MeOH ... Peptide" filename: 07_MeOH-Peptide first: 48 last: 55 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "08 MeOH ... Water" filename: 08_MeOH-Water first: 56 last: 63 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "09 MeNH2 ... MeOH" filename: 09_MeNH2-MeOH first: 64 last: 71 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "10 MeNH2 ... MeNH2" filename: 10_MeNH2-MeNH2 first: 72 last: 79 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "11 MeNH2 ... Peptide" filename: 11_MeNH2-Peptide first: 80 last: 87 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "12 MeNH2 ... Water" filename: 12_MeNH2-Water first: 88 last: 95 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "13 Peptide ... MeOH" filename: 13_Peptide-MeOH first: 96 last: 103 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "14 Peptide ... MeNH2" filename: 14_Peptide-MeNH2 first: 104 last: 111 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "15 Peptide ... Peptide" filename: 15_Peptide-Peptide first: 112 last: 119 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "16 Peptide ... Water" filename: 16_Peptide-Water first: 120 last: 127 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "17 Uracil ... Uracil (BP)" filename: 17_Uracil-Uracil_BP first: 128 last: 135 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "18 Water ... Pyridine" filename: 18_Water-Pyridine first: 136 last: 143 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "19 MeOH ... Pyridine" filename: 19_MeOH-Pyridine first: 144 last: 151 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "20 AcOH ... AcOH" filename: 20_AcOH-AcOH first: 152 last: 159 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "21 AcNH2 ... AcNH2" filename: 21_AcNH2-AcNH2 first: 160 last: 167 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "22 AcOH ... Uracil" filename: 22_AcOH-Uracil first: 168 last: 175 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "23 AcNH2 ... Uracil" filename: 23_AcNH2-Uracil first: 176 last: 183 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "24 Benzene ... Benzene (pi-pi)" filename: 24_Benzene-Benzene_pi-pi first: 184 last: 191 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "25 Pyridine ... Pyridine (pi-pi)" filename: 25_Pyridine-Pyridine_pi-pi first: 192 last: 199 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "26 Uracil ... Uracil (pi-pi)" filename: 26_Uracil-Uracil_pi-pi first: 200 last: 207 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "27 Benzene ... Pyridine (pi-pi)" filename: 27_Benzene-Pyridine_pi-pi first: 208 last: 215 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "28 Benzene ... Uracil (pi-pi)" filename: 28_Benzene-Uracil_pi-pi first: 216 last: 223 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "29 Pyridine ... Uracil (pi-pi)" filename: 29_Pyridine-Uracil_pi-pi first: 224 last: 231 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "30 Benzene ... Ethene" filename: 30_Benzene-Ethene first: 232 last: 239 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "31 Uracil ... Ethene" filename: 31_Uracil-Ethene first: 240 last: 247 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "32 Uracil ... Ethyne" filename: 32_Uracil-Ethyne first: 248 last: 255 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "33 Pyridine ... Ethene" filename: 33_Pyridine-Ethene first: 256 last: 263 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "34 Pentane ... Pentane" filename: 34_Pentane-Pentane first: 264 last: 271 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "35 Neopentane ... Pentane" filename: 35_Neopentane-Pentane first: 272 last: 279 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "36 Neopentane ... Neopentane" filename: 36_Neopentane-Neopentane first: 280 last: 287 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "37 Cyclopentane ... Neopentane" filename: 37_Cyclopentane-Neopentane first: 288 last: 295 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "38 Cyclopentane ... Cyclopentane" filename: 38_Cyclopentane-Cyclopentane first: 296 last: 303 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "39 Benzene ... Cyclopentane" filename: 39_Benzene-Cyclopentane first: 304 last: 311 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "40 Benzene ... Neopentane" filename: 40_Benzene-Neopentane first: 312 last: 319 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "41 Uracil ... Pentane" filename: 41_Uracil-Pentane first: 320 last: 327 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "42 Uracil ... Cyclopentane" filename: 42_Uracil-Cyclopentane first: 328 last: 335 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "43 Uracil ... Neopentane" filename: 43_Uracil-Neopentane first: 336 last: 343 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "44 Ethene ... Pentane" filename: 44_Ethene-Pentane first: 344 last: 351 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "45 Ethyne ... Pentane" filename: 45_Ethyne-Pentane first: 352 last: 359 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "46 Peptide ... Pentane" filename: 46_Peptide-Pentane first: 360 last: 367 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "47 Benzene ... Benzene (TS)" filename: 47_Benzene-Benzene_TS first: 368 last: 375 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "48 Pyridine ... Pyridine (TS)" filename: 48_Pyridine-Pyridine_TS first: 376 last: 383 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "49 Benzene ... Pyridine (TS)" filename: 49_Benzene-Pyridine_TS first: 384 last: 391 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "50 Benzene ... Ethyne (CH-pi)" filename: 50_Benzene-Ethyne_CH-pi first: 392 last: 399 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "51 Ethyne ... Ethyne (TS)" filename: 51_Ethyne-Ethyne_TS first: 400 last: 407 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "52 Benzene ... AcOH (OH-pi)" filename: 52_Benzene-AcOH_OH-pi first: 408 last: 415 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "53 Benzene ... AcNH2 (NH-pi)" filename: 53_Benzene-AcNH2_NH-pi first: 416 last: 423 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "54 Benzene ... Water (OH-pi)" filename: 54_Benzene-Water_OH-pi first: 424 last: 431 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "55 Benzene ... MeOH (OH-pi)" filename: 55_Benzene-MeOH_OH-pi first: 432 last: 439 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "56 Benzene ... MeNH2 (NH-pi)" filename: 56_Benzene-MeNH2_NH-pi first: 440 last: 447 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "57 Benzene ... Peptide (NH-pi)" filename: 57_Benzene-Peptide_NH-pi first: 448 last: 455 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "58 Pyridine ... Pyridine (CH-N)" filename: 58_Pyridine-Pyridine_CH-N first: 456 last: 463 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "59 Ethyne ... Water (CH-O)" filename: 59_Ethyne-Water_CH-O first: 464 last: 471 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "60 Ethyne ... AcOH (OH-pi)" filename: 60_Ethyne-AcOH_OH-pi first: 472 last: 479 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "61 Pentane ... AcOH" filename: 61_Pentane-AcOH first: 480 last: 487 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "62 Pentane ... AcNH2" filename: 62_Pentane-AcNH2 first: 488 last: 495 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "63 Benzene ... AcOH" filename: 63_Benzene-AcOH first: 496 last: 503 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "64 Peptide ... Ethene" filename: 64_Peptide-Ethene first: 504 last: 511 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "65 Pyridine ... Ethyne" filename: 65_Pyridine-Ethyne first: 512 last: 519 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] - !ruby/object:ProtocolDataset::DataSetPlot name: "66 MeNH2 ... Pyridine" filename: 66_MeNH2-Pyridine first: 520 last: 527 x_values: [0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0] #=============================================================================== # Alternative data #=============================================================================== # dCCSD(T) correction # dCCSD(T)/aDZ # MP2 results (HF + MP2 correlation) # MP2/aDZ # MP2/aTZ # MP2/aQZ # MP2/TZ # MP2/QZ # MP2/CBS (Helgaker extrapolation from aTZ, aQZ, HF in aQZ) # DFT-SAPT components (aTZ basis, with density fitting) # E1pol # E1exch # E2ind # E2ind_exch # E2disp # E2disp_exch # deltaHF # and sums of induction and dispersion terms: # induction_sum = E2ind + E2ind_exch # dispersion_sum = E2disp + E2disp_exch # SAPT_E = total interaction energy alternative_reference: # dCCSD(T) correction "dCCSD(T)/aDZ": [ 0.090, 0.052, 0.027, 0.012, 0.003, -0.002, 0.007, 0.011, 0.182, 0.125, 0.086, 0.059, 0.041, 0.018, 0.016, 0.015, 0.287, 0.208, 0.148, 0.105, 0.074, 0.029, 0.019, 0.019, 0.034, -0.013, -0.045, -0.066, -0.077, -0.079, -0.050, -0.011, 0.175, 0.113, 0.069, 0.040, 0.021, 0.000, 0.005, 0.013, 0.322, 0.226, 0.153, 0.100, 0.062, 0.008, 0.002, 0.014, 0.035, -0.020, -0.058, -0.083, -0.097, -0.100, -0.058, -0.007, 0.087, 0.043, 0.014, -0.003, -0.013, -0.016, -0.001, 0.009, 0.039, 0.009, -0.008, -0.017, -0.020, -0.015, -0.001, 0.005, 0.252, 0.173, 0.117, 0.078, 0.053, 0.019, 0.013, 0.009, 0.216, 0.146, 0.097, 0.062, 0.038, -0.001, 0.000, 0.001, 0.399, 0.302, 0.228, 0.171, 0.130, 0.063, 0.035, 0.024, 0.258, 0.181, 0.126, 0.087, 0.061, 0.025, 0.017, 0.014, 0.421, 0.303, 0.215, 0.149, 0.102, 0.031, 0.012, 0.017, 0.170, 0.090, 0.033, -0.007, -0.033, -0.060, -0.045, -0.009, 0.092, 0.046, 0.016, -0.001, -0.011, -0.016, -0.003, 0.004, 0.259, 0.096, -0.025, -0.109, -0.166, -0.225, -0.175, -0.064, 0.334, 0.251, 0.188, 0.141, 0.107, 0.055, 0.037, 0.029, 0.439, 0.332, 0.249, 0.187, 0.140, 0.067, 0.039, 0.032, 0.118, -0.008, -0.103, -0.171, -0.216, -0.258, -0.198, -0.074, 0.039, -0.075, -0.153, -0.204, -0.233, -0.241, -0.165, -0.046, 0.161, 0.012, -0.099, -0.179, -0.233, -0.288, -0.232, -0.101, 0.162, 0.015, -0.094, -0.171, -0.224, -0.280, -0.229, -0.105, 3.693, 2.841, 2.203, 1.719, 1.351, 0.668, 0.224, 0.041, 3.944, 3.066, 2.402, 1.895, 1.506, 0.788, 0.286, 0.060, 2.076, 1.612, 1.262, 0.997, 0.797, 0.433, 0.183, 0.043, 3.829, 2.939, 2.277, 1.779, 1.401, 0.718, 0.249, 0.048, 3.097, 2.415, 1.893, 1.493, 1.185, 0.620, 0.241, 0.051, 3.304, 2.466, 1.861, 1.422, 1.099, 0.545, 0.205, 0.045, 1.710, 1.297, 0.994, 0.767, 0.596, 0.290, 0.098, 0.016, 1.031, 0.791, 0.613, 0.480, 0.379, 0.197, 0.075, 0.015, 1.154, 0.869, 0.658, 0.501, 0.385, 0.181, 0.059, 0.009, 1.706, 1.320, 1.029, 0.809, 0.640, 0.329, 0.121, 0.023, 0.398, 0.267, 0.184, 0.131, 0.099, 0.057, 0.039, 0.019, 0.193, 0.105, 0.057, 0.032, 0.020, 0.013, 0.016, 0.010, -0.009, -0.033, -0.042, -0.042, -0.038, -0.020, -0.001, 0.004, 0.242, 0.140, 0.082, 0.048, 0.030, 0.014, 0.014, 0.010, 0.315, 0.210, 0.136, 0.092, 0.067, 0.040, 0.031, 0.016, 1.721, 1.341, 1.049, 0.826, 0.661, 0.364, 0.158, 0.038, 1.184, 0.916, 0.719, 0.573, 0.463, 0.262, 0.118, 0.033, 0.976, 0.735, 0.562, 0.437, 0.331, 0.172, 0.080, 0.024, 0.957, 0.706, 0.532, 0.411, 0.325, 0.182, 0.089, 0.028, 0.569, 0.415, 0.311, 0.239, 0.189, 0.108, 0.055, 0.018, 0.258, 0.177, 0.126, 0.092, 0.071, 0.040, 0.022, 0.009, 0.617, 0.464, 0.355, 0.275, 0.217, 0.116, 0.049, 0.012, 0.409, 0.299, 0.221, 0.167, 0.130, 0.073, 0.041, 0.017, 1.520, 1.177, 0.925, 0.736, 0.593, 0.333, 0.150, 0.042, 1.393, 1.101, 0.881, 0.713, 0.585, 0.345, 0.168, 0.054, 1.457, 1.129, 0.886, 0.705, 0.569, 0.321, 0.148, 0.044, 1.041, 0.796, 0.617, 0.485, 0.387, 0.212, 0.093, 0.025, 0.233, 0.174, 0.131, 0.100, 0.078, 0.040, 0.018, 0.005, 0.856, 0.666, 0.524, 0.417, 0.336, 0.190, 0.092, 0.031, 0.570, 0.441, 0.346, 0.275, 0.221, 0.128, 0.066, 0.023, 0.449, 0.345, 0.269, 0.213, 0.172, 0.099, 0.048, 0.016, 0.908, 0.713, 0.566, 0.455, 0.370, 0.213, 0.101, 0.032, 0.973, 0.766, 0.608, 0.480, 0.382, 0.208, 0.090, 0.023, 1.566, 1.203, 0.938, 0.741, 0.594, 0.331, 0.151, 0.044, 0.493, 0.349, 0.220, 0.149, 0.109, 0.061, 0.037, 0.014, 0.064, 0.037, 0.020, 0.010, 0.005, 0.002, 0.007, 0.005, 0.309, 0.213, 0.145, 0.096, 0.063, 0.015, 0.000, 0.002, 0.180, 0.130, 0.096, 0.072, 0.057, 0.034, 0.022, 0.009, 0.229, 0.151, 0.100, 0.067, 0.047, 0.024, 0.019, 0.011, 1.252, 0.962, 0.747, 0.586, 0.465, 0.248, 0.100, 0.022, 0.272, 0.202, 0.153, 0.118, 0.093, 0.052, 0.025, 0.007, 0.342, 0.266, 0.209, 0.167, 0.136, 0.085, 0.054, 0.028, 0.871, 0.700, 0.567, 0.463, 0.382, 0.227, 0.113, 0.038 ] # MP2 results (HF + MP2 correlation) "MP2/aDZ": [ -3.824, -4.284, -4.419, -4.350, -4.161, -3.322, -2.071, -0.868, -4.389, -4.900, -5.047, -4.967, -4.751, -3.788, -2.334, -0.946, -5.697, -6.208, -6.329, -6.203, -5.928, -4.749, -2.935, -1.148, -6.300, -6.927, -7.124, -7.045, -6.794, -5.603, -3.650, -1.398, -4.437, -5.003, -5.187, -5.131, -4.928, -3.967, -2.466, -1.003, -6.042, -6.695, -6.894, -6.804, -6.536, -5.291, -3.294, -1.281, -6.235, -6.958, -7.219, -7.180, -6.952, -5.767, -3.485, -1.078, -3.809, -4.321, -4.491, -4.446, -4.271, -3.442, -2.159, -0.904, -2.207, -2.568, -2.667, -2.610, -2.465, -1.870, -1.070, -0.392, -2.917, -3.479, -3.673, -3.638, -3.467, -2.666, -1.293, -0.395, -3.977, -4.572, -4.774, -4.726, -4.525, -3.045, -1.363, -0.451, -5.910, -6.506, -6.670, -6.560, -6.283, -5.049, -3.116, -1.205, -4.851, -5.431, -5.629, -5.583, -5.386, -4.422, -2.882, -1.292, -6.030, -6.684, -6.906, -6.846, -6.608, -5.437, -3.511, -1.497, -6.838, -7.535, -7.785, -7.741, -7.508, -6.308, -4.260, -1.745, -3.981, -4.481, -4.651, -4.614, -4.450, -3.655, -2.404, -1.121, -13.262, -14.829, -15.422, -15.373, -14.913, -12.418, -8.039, -3.253, -5.684, -6.218, -6.353, -6.236, -5.965, -4.793, -2.987, -1.205, -6.090, -6.731, -6.927, -6.838, -6.573, -5.341, -3.365, -1.358, -14.107, -15.957, -16.686, -16.675, -16.194, -13.510, -8.752, -3.464, -12.381, -13.877, -14.448, -14.412, -13.990, -11.684, -7.673, -2.929, -14.924, -16.642, -17.311, -17.284, -16.808, -14.162, -9.411, -4.002, -15.056, -16.628, -17.251, -17.237, -16.805, -14.335, -9.807, -4.510, -2.412, -3.907, -4.257, -4.047, -3.599, -2.087, -0.689, -0.103, -3.571, -5.093, -5.447, -5.209, -4.707, -3.004, -1.216, -0.293, -7.450, -9.332, -9.804, -9.501, -8.810, -6.235, -3.201, -1.024, -2.914, -4.548, -4.919, -4.681, -4.185, -2.565, -0.948, -0.193, -4.639, -6.235, -6.613, -6.345, -5.771, -3.747, -1.584, -0.306, -4.765, -7.128, -7.665, -7.324, -6.612, -4.268, -1.956, -0.579, -0.975, -1.750, -1.939, -1.835, -1.607, -0.876, -0.248, -0.006, -2.482, -3.220, -3.400, -3.279, -3.013, -2.052, -0.974, -0.264, -2.725, -3.539, -3.736, -3.602, -3.309, -2.253, -1.066, -0.279, -1.611, -2.263, -2.411, -2.295, -2.057, -1.253, -0.463, -0.069, -2.018, -3.026, -3.355, -3.320, -3.105, -2.187, -1.069, -0.287, -1.106, -1.967, -2.243, -2.229, -2.079, -1.447, -0.704, -0.194, -0.924, -1.341, -1.483, -1.474, -1.386, -0.994, -0.498, -0.139, -0.917, -1.760, -2.054, -2.075, -1.963, -1.414, -0.710, -0.198, -1.551, -2.342, -2.648, -2.624, -2.439, -1.682, -0.809, -0.219, -2.549, -3.668, -3.996, -3.874, -3.538, -2.336, -1.038, -0.226, -2.002, -2.877, -3.122, -3.036, -2.794, -1.888, -0.870, -0.217, -3.248, -4.314, -4.601, -4.461, -4.022, -2.489, -1.027, -0.234, -2.639, -3.730, -4.007, -3.868, -3.539, -2.358, -1.076, -0.270, -2.354, -3.271, -3.494, -3.366, -3.077, -2.057, -0.951, -0.244, -1.171, -1.633, -1.754, -1.701, -1.564, -1.062, -0.498, -0.127, -0.958, -1.550, -1.724, -1.683, -1.544, -1.018, -0.451, -0.107, -2.876, -3.549, -3.754, -3.684, -3.463, -2.532, -1.191, -0.298, -2.037, -2.979, -3.253, -3.178, -2.935, -2.010, -0.962, -0.264, -2.783, -3.594, -3.827, -3.740, -3.491, -2.511, -1.312, -0.417, -2.353, -3.343, -3.635, -3.558, -3.303, -2.320, -1.179, -0.374, -1.770, -2.633, -2.905, -2.864, -2.670, -1.892, -0.971, -0.293, -0.866, -1.228, -1.353, -1.343, -1.262, -0.907, -0.463, -0.135, -3.327, -4.098, -4.354, -4.308, -4.093, -3.125, -1.766, -0.582, -3.278, -3.881, -4.079, -4.030, -3.835, -2.951, -1.672, -0.501, -2.225, -2.795, -2.977, -2.938, -2.780, -2.099, -1.188, -0.430, -3.027, -3.753, -4.000, -3.963, -3.766, -2.862, -1.609, -0.547, -2.353, -3.021, -3.231, -3.166, -2.939, -2.056, -1.016, -0.283, -3.658, -4.987, -5.389, -5.298, -4.961, -3.607, -1.942, -0.662, -2.031, -3.272, -3.818, -3.687, -3.327, -2.168, -1.030, -0.287, -2.002, -2.401, -2.545, -2.531, -2.424, -1.907, -1.147, -0.453, -3.068, -3.770, -4.037, -4.034, -3.870, -3.007, -1.696, -0.544, -2.030, -2.378, -2.474, -2.417, -2.275, -1.684, -0.769, -0.172, -2.303, -2.852, -3.009, -2.943, -2.756, -1.997, -1.021, -0.278, -2.609, -3.596, -3.867, -3.758, -3.464, -2.365, -1.098, -0.282, -1.978, -2.481, -2.636, -2.589, -2.432, -1.776, -0.865, -0.191, -3.163, -3.633, -3.792, -3.754, -3.593, -2.836, -1.699, -0.638, -3.286, -3.793, -3.940, -3.865, -3.660, -2.787, -1.573, -0.527 ] "MP2/aTZ": [ -4.315, -4.649, -4.687, -4.547, -4.304, -3.379, -2.087, -0.869, -4.969, -5.338, -5.375, -5.211, -4.931, -3.864, -2.364, -0.953, -6.368, -6.741, -6.747, -6.526, -6.173, -4.849, -2.959, -1.148, -7.147, -7.601, -7.658, -7.466, -7.125, -5.766, -3.718, -1.405, -5.044, -5.463, -5.533, -5.388, -5.117, -4.043, -2.494, -1.010, -6.818, -7.310, -7.377, -7.177, -6.818, -5.399, -3.310, -1.279, -7.124, -7.666, -7.781, -7.623, -7.300, -5.936, -3.540, -1.080, -4.322, -4.705, -4.776, -4.654, -4.422, -3.497, -2.173, -0.906, -2.591, -2.847, -2.871, -2.760, -2.577, -1.920, -1.086, -0.394, -3.604, -3.996, -4.058, -3.923, -3.678, -2.751, -1.306, -0.393, -4.727, -5.152, -5.224, -5.076, -4.801, -3.143, -1.383, -0.452, -6.680, -7.123, -7.159, -6.941, -6.574, -5.168, -3.143, -1.206, -5.528, -5.958, -6.037, -5.896, -5.626, -4.533, -2.921, -1.302, -6.789, -7.284, -7.374, -7.204, -6.878, -5.542, -3.526, -1.494, -7.677, -8.199, -8.307, -8.150, -7.828, -6.465, -4.313, -1.749, -4.475, -4.855, -4.931, -4.819, -4.598, -3.708, -2.416, -1.123, -14.955, -16.157, -16.458, -16.173, -15.522, -12.665, -8.085, -3.250, -6.324, -6.729, -6.757, -6.550, -6.205, -4.894, -3.013, -1.205, -6.782, -7.285, -7.365, -7.180, -6.834, -5.447, -3.385, -1.355, -16.303, -17.715, -18.087, -17.788, -17.073, -13.920, -8.862, -3.487, -13.970, -15.118, -15.410, -15.151, -14.551, -11.918, -7.732, -2.929, -16.917, -18.235, -18.578, -18.285, -17.593, -14.515, -9.496, -4.014, -16.800, -18.012, -18.343, -18.090, -17.466, -14.622, -9.874, -4.512, -3.368, -4.538, -4.687, -4.350, -3.819, -2.179, -0.708, -0.104, -4.640, -5.800, -5.924, -5.539, -4.941, -3.100, -1.237, -0.293, -9.027, -10.453, -10.605, -10.076, -9.224, -6.397, -3.247, -1.028, -3.952, -5.223, -5.370, -4.991, -4.405, -2.653, -0.965, -0.193, -5.924, -7.131, -7.243, -6.790, -6.086, -3.852, -1.595, -0.303, -6.242, -8.095, -8.303, -7.748, -6.895, -4.354, -1.969, -0.576, -1.613, -2.176, -2.236, -2.055, -1.777, -0.958, -0.266, -0.007, -3.224, -3.757, -3.795, -3.573, -3.234, -2.145, -0.997, -0.267, -3.531, -4.133, -4.180, -3.938, -3.563, -2.362, 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-1.446, -0.690, -0.190, -1.263, -1.558, -1.616, -1.550, -1.425, -0.986, -0.486, -0.137, -1.559, -2.166, -2.311, -2.233, -2.056, -1.420, -0.697, -0.194, -2.232, -2.792, -2.925, -2.786, -2.528, -1.681, -0.794, -0.215, -3.407, -4.207, -4.321, -4.060, -3.640, -2.330, -1.013, -0.217, -2.680, -3.302, -3.384, -3.194, -2.884, -1.888, -0.852, -0.211, -4.143, -4.895, -4.972, -4.690, -4.142, -2.483, -1.007, -0.228, -3.419, -4.207, -4.292, -4.031, -3.624, -2.347, -1.054, -0.264, -2.957, -3.632, -3.704, -3.481, -3.133, -2.043, -0.931, -0.238, -1.643, -1.931, -1.938, -1.809, -1.625, -1.060, -0.483, -0.121, -1.424, -1.831, -1.889, -1.777, -1.593, -1.013, -0.437, -0.102, -3.656, -4.088, -4.120, -3.928, -3.620, -2.557, -1.172, -0.290, -2.760, -3.433, -3.531, -3.341, -3.025, -2.003, -0.937, -0.255, -3.482, -4.050, -4.119, -3.923, -3.602, -2.522, -1.295, -0.410, -3.140, -3.848, -3.953, -3.753, -3.419, -2.325, -1.156, -0.365, -2.599, -3.202, -3.294, -3.128, -2.849, -1.936, -0.961, -0.291, -1.270, -1.506, 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-0.506 ] "MP2/CBS": [ -4.663, -4.936, -4.921, -4.735, -4.454, -3.455, -2.116, -0.882, -5.376, -5.676, -5.655, -5.439, -5.116, -3.962, -2.401, -0.967, -6.781, -7.078, -7.023, -6.752, -6.358, -4.948, -2.996, -1.159, -7.668, -8.041, -8.030, -7.778, -7.385, -5.915, -3.782, -1.425, -5.455, -5.804, -5.815, -5.618, -5.303, -4.141, -2.529, -1.022, -7.293, -7.697, -7.693, -7.435, -7.028, -5.510, -3.350, -1.288, -7.665, -8.120, -8.162, -7.941, -7.563, -6.082, -3.589, -1.090, -4.674, -4.995, -5.012, -4.844, -4.573, -3.573, -2.199, -0.916, -2.853, -3.050, -3.027, -2.879, -2.667, -1.961, -1.099, -0.398, -3.948, -4.265, -4.268, -4.086, -3.805, -2.812, -1.320, -0.396, -5.165, -5.503, -5.503, -5.298, -4.977, -3.208, -1.401, -0.457, -7.146, -7.505, -7.473, -7.200, -6.787, -5.284, -3.188, -1.219, -5.931, -6.288, -6.306, -6.114, -5.802, -4.629, -2.963, -1.317, -7.233, -7.644, -7.666, -7.440, -7.068, -5.642, -3.565, -1.506, -8.185, -8.621, -8.657, -8.438, -8.065, -6.597, -4.370, -1.765, -4.787, -5.108, 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-3.163, -3.755, -3.790, -3.552, -3.197, -2.100, -0.978, -0.266, -3.919, -4.408, -4.413, -4.166, -3.803, -2.636, -1.346, -0.426, -3.544, -4.170, -4.211, -3.962, -3.589, -2.420, -1.197, -0.377, -2.910, -3.442, -3.482, -3.276, -2.967, -1.997, -0.983, -0.297, -1.440, -1.644, -1.654, -1.563, -1.423, -0.973, -0.479, -0.140, -4.824, -5.246, -5.228, -4.967, -4.586, -3.316, -1.791, -0.585, -4.357, -4.706, -4.704, -4.499, -4.188, -3.101, -1.710, -0.505, -3.254, -3.558, -3.537, -3.345, -3.072, -2.200, -1.204, -0.433, -4.360, -4.760, -4.754, -4.520, -4.174, -3.013, -1.629, -0.549, -3.485, -3.853, -3.839, -3.599, -3.245, -2.158, -1.030, -0.285, -5.312, -6.158, -6.218, -5.885, -5.377, -3.746, -1.954, -0.662, -3.297, -4.169, -4.366, -4.034, -3.555, -2.242, -1.047, -0.289, -2.579, -2.834, -2.867, -2.769, -2.601, -1.983, -1.176, -0.463, -4.592, -4.994, -5.005, -4.789, -4.452, -3.270, -1.772, -0.558, -2.880, -3.031, -2.975, -2.803, -2.571, -1.822, -0.806, -0.178, -3.381, -3.651, -3.605, -3.388, -3.090, -2.140, -1.062, -0.284, -3.986, -4.562, -4.547, -4.238, -3.804, -2.484, -1.120, -0.284, -2.873, -3.151, -3.141, -2.971, -2.724, -1.908, -0.902, -0.196, -3.877, -4.175, -4.199, -4.055, -3.815, -2.928, -1.724, -0.643, -4.316, -4.575, -4.532, -4.313, -4.000, -2.941, -1.616, -0.532 ] # DFT-SAPT "E1pol": [-10.454, -8.547, -7.072, -5.920, -5.015, -3.245, -1.835, -0.791, -11.883, -9.676, -7.966, -6.630, -5.582, -3.544, -1.952, -0.816, -16.030, -13.184, -10.929, -9.129, -7.691, -4.831, -2.559, -0.993, -16.250, -13.532, -11.376, -9.654, -8.272, -5.484, -3.166, -1.244, -12.473, -10.126, -8.307, -6.887, -5.775, -3.626, -1.976, -0.827, -17.662, -14.4719, -11.9455, -9.9331, -8.3291, -5.1608, -2.6909, -1.038, -17.3782, -14.4075, -12.0457, -10.1542, -8.6355, -5.5807, -2.8424, -0.9041, -10.8274, -8.8227, -7.2733, -6.065, -5.1184, -3.2813, -1.8428, -0.7964, -5.9306, -4.603, -3.6333, -2.9155, -2.3787, -1.4137, -0.7393, -0.2963, -8.9109, -6.9543, -5.4978, -4.403, -3.5747, -2.0652, -0.8647, -0.2887, 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-1.71718, -1.89512, -1.8356, -1.66213, -1.01805, -0.36031, -0.04374, -2.28458, -3.20233, -3.4841, -3.42149, -3.18488, -2.23125, -1.07554, -0.2779, -1.51567, -2.233519, -2.428499, -2.367885, -2.185098, -1.49903, -0.7151, -0.18991, -1.19043, -1.52875, -1.62322, -1.58537, -1.47941, -1.04395, -0.5181, -0.14101, -1.28523, -1.99814, -2.21785, -2.19178, -2.0523, -1.45862, -0.72228, -0.19473, -1.85948, -2.54136, -2.77969, -2.71412, -2.50254, -1.70625, -0.80574, -0.20932, -2.05215, -3.07493, -3.40519, -3.33836, -3.06778, -2.04428, -0.90265, -0.19107, -1.75362, -2.53622, -2.77199, -2.71037, -2.50307, -1.6982, -0.77828, -0.19227, -2.82232, -3.90951, -4.24974, -4.16466, -3.792, -2.37486, -0.98063, -0.22, -2.21969, -3.3348, -3.64327, -3.57871, -3.3007, -2.21664, -1.01145, -0.25474, -2.22857, -3.10346, -3.33956, -3.23632, -2.97215, -2.00723, -0.92741, -0.23163, -1.51915, -1.87227, -1.92396, -1.82367, -1.65418, -1.09826, -0.50277, -0.12342, -1.21045, -1.67964, -1.78553, -1.70824, -1.54729, -0.99992, -0.43293, -0.10053, -3.19425, -3.79071, -3.9499, -3.84831, -3.60285, -2.6187, -1.21681, -0.29745, -1.45769, -2.36139, -2.66574, -2.65371, -2.48137, -1.72694, -0.82801, -0.22418, -2.24177, -3.03883, -3.30762, -3.27917, -3.09166, -2.25961, -1.18846, -0.37898, -1.94386, -2.85695, -3.15005, -3.11429, -2.91615, -2.07284, -1.06181, -0.34105, -1.91783, -2.62384, -2.81872, -2.74726, -2.54779, -1.78594, -0.90669, -0.324, -1.43119, -1.62444, -1.63434, -1.54572, -1.4108, -0.97029, -0.4836, -0.14279, -3.82818, -4.40332, -4.53235, -4.40205, -4.12979, -3.08014, -1.70624, -0.56228, -3.82828, -4.25969, -4.34149, -4.2134, -3.96672, -3.00275, -1.68211, -0.49622, -2.83072, -3.18588, -3.21964, -3.07804, -2.85135, -2.07695, -1.15439, -0.4177, -3.35672, -3.90472, -4.03575, -3.92496, -3.68271, -2.73923, -1.51809, -0.51854, -2.44517, -2.98678, -3.12825, -3.03111, -2.79498, -1.9318, -0.94736, -0.26572, -3.57052, -4.7309, -5.06901, -4.96538, -4.64585, -3.37253, -1.81769, -0.63098, -2.45912, -3.47371, -3.88032, -3.70582, -3.33324, -2.16171, -1.01276, -0.27162, -2.55434, -2.83056, -2.88438, -2.80342, -2.64603, -2.03563, -1.21003, -0.47431, -4.28937, -4.76774, -4.85498, -4.70471, -4.41992, -3.3176, -1.83238, -0.58612, -2.37419, -2.65121, -2.69398, -2.59761, -2.42372, -1.76891, -0.7948, -0.1714, -2.97939, -3.37782, -3.42529, -3.27489, -3.02343, -2.13791, -1.0681, -0.28195, -2.5246, -3.38345, -3.60917, -3.49966, -3.22303, -2.20274, -1.02507, -0.26537, -2.52068, -2.88623, -2.94771, -2.83494, -2.62991, -1.88204, -0.90276, -0.19615, -3.61286, -3.92159, -3.97992, -3.87804, -3.67944, -2.87841, -1.72118, -0.64444, -3.29832, -3.72374, -3.82977, -3.73874, -3.53327, -2.68842, -1.51449, -0.50315] # HF energies, counterpoise-corrected "HF/aQZ": [ -2.888, -3.498, -3.759, -3.799, -3.703, -3.075, -2.010, -0.900, -2.755, -3.489, -3.833, -3.925, -3.857, -3.240, -2.118, -0.929, -3.562, -4.380, -4.765, -4.864, -4.778, -4.021, -2.608, -1.086, -4.720, -5.540, -5.914, -5.993, -5.883, -5.035, -3.447, -1.437, -2.369, -3.210, -3.635, -3.789, -3.769, -3.231, -2.143, -0.949, -2.681, -3.795, -4.395, -4.649, -4.674, -4.082, -2.712, -1.143, -3.845, -4.828, -5.329, -5.506, -5.471, -4.755, -3.038, -1.031, -2.530, -3.239, -3.576, -3.674, -3.619, -3.061, -2.026, -0.913, 0.013, -0.701, -1.097, -1.290, -1.356, -1.210, -0.783, -0.329, 0.751, -0.390, -1.067, -1.437, -1.607, -1.538, -0.880, -0.308, 0.235, -0.963, -1.681, -2.077, -2.258, -1.949, -1.024, -0.400, -3.199, -4.176, -4.670, -4.842, -4.804, -4.100, -2.675, -1.111, -1.632, -2.670, -3.258, -3.545, -3.633, -3.316, -2.383, -1.208, -1.526, -2.806, -3.561, -3.957, -4.109, -3.814, -2.723, -1.312, -2.846, -4.045, -4.732, -5.070, -5.172, -4.754, -3.491, -1.620, -2.317, -3.096, -3.497, -3.652, -3.649, -3.208, -2.270, -1.163, -9.941, -11.936, -12.922, -13.221, -13.060, -11.243, -7.554, -3.258, -3.288, -4.152, -4.572, -4.699, -4.635, -3.928, -2.570, -1.099, -2.676, -3.759, -4.341, -4.587, -4.610, -4.030, -2.694, -1.165, -13.015, -14.866, -15.657, -15.741, -15.364, -12.954, -8.544, -3.559, -9.618, -11.496, -12.410, -12.672, -12.505, -10.779, -7.357, -3.009, -12.924, -14.868, -15.772, -15.971, -15.700, -13.526, -9.274, -4.216, -12.446, -14.390, -15.357, -15.652, -15.489, -13.629, -9.714, -4.804, 13.284, 8.282, 5.244, 3.387, 2.248, 0.787, 0.263, 0.071, 12.441, 7.477, 4.446, 2.600, 1.482, 0.165, -0.144, -0.102, 7.500, 2.799, 0.050, -1.490, -2.287, -2.678, -1.855, -0.800, 13.090, 7.856, 4.738, 2.873, 1.757, 0.433, 0.047, -0.014, 11.693, 6.795, 3.797, 1.989, 0.923, -0.192, -0.221, -0.017, 12.196, 5.869, 2.345, 0.423, -0.584, -1.329, -0.962, -0.412, 7.725, 5.035, 3.358, 2.306, 1.641, 0.743, 0.334, 0.109, 4.872, 2.646, 1.275, 0.446, -0.041, -0.522, -0.436, -0.182, 3.848, 1.616, 0.309, -0.426, -0.810, -1.011, -0.648, -0.219, 6.919, 4.521, 2.986, 2.004, 1.376, 0.537, 0.210, 0.071, 7.873, 4.985, 3.173, 2.027, 1.301, 0.354, 0.051, 0.008, 5.790, 3.503, 2.150, 1.333, 0.835, 0.217, 0.032, 0.006, 3.530, 2.270, 1.472, 0.961, 0.633, 0.194, 0.041, 0.009, 5.964, 3.700, 2.336, 1.494, 0.965, 0.276, 0.045, 0.007, 6.230, 4.049, 2.510, 1.543, 0.959, 0.244, 0.034, 0.006, 8.566, 5.263, 3.150, 1.830, 1.043, 0.130, -0.066, -0.029, 6.386, 3.819, 2.246, 1.284, 0.700, 0.022, -0.098, -0.040, 8.290, 5.107, 3.104, 1.847, 0.955, 0.071, -0.045, -0.011, 7.992, 4.806, 2.879, 1.711, 1.006, 0.172, -0.026, -0.021, 5.723, 3.206, 1.724, 0.857, 0.358, -0.150, -0.161, -0.055, 3.815, 2.368, 1.475, 0.919, 0.574, 0.137, 0.009, -0.001, 4.158, 2.478, 1.458, 0.838, 0.464, 0.028, -0.056, -0.025, 5.789, 3.702, 2.323, 1.415, 0.826, 0.057, -0.122, -0.049, 5.807, 3.261, 1.737, 0.832, 0.302, -0.248, -0.251, -0.101, 4.532, 2.342, 1.007, 0.207, -0.256, -0.687, -0.549, -0.240, 5.233, 2.682, 1.173, 0.294, -0.203, -0.651, -0.522, -0.235, 2.786, 0.920, -0.122, -0.677, -0.943, -1.012, -0.652, -0.245, 0.452, -0.202, -0.555, -0.723, -0.781, -0.680, -0.394, -0.132, 1.995, 0.238, -0.802, -1.384, -1.675, -1.721, -1.159, -0.450, 1.277, -0.135, -0.983, -1.460, -1.695, -1.692, -1.118, -0.373, 1.002, -0.230, -0.928, -1.295, -1.459, -1.404, -0.950, -0.410, 3.148, 1.258, 0.082, -0.627, -1.030, -1.329, -0.992, -0.432, 4.154, 2.257, 1.062, 0.281, -0.177, -0.584, -0.455, -0.179, 5.876, 2.577, 0.651, -0.451, -1.051, -1.489, -1.106, -0.498, 2.157, 0.182, -1.176, -1.625, -1.693, -1.295, -0.670, -0.196, -1.512, -2.014, -2.240, -2.293, -2.242, -1.843, -1.172, -0.497, -0.954, -2.115, -2.724, -2.982, -3.019, -2.551, -1.542, -0.539, 3.637, 2.418, 1.592, 1.033, 0.658, 0.137, -0.023, -0.001, 4.468, 2.762, 1.656, 0.945, 0.493, -0.060, -0.147, -0.058, 5.389, 2.769, 1.210, 0.301, -0.209, -0.648, -0.474, -0.171, 2.350, 1.098, 0.325, -0.138, -0.401, -0.606, -0.412, -0.121, -1.468, -2.196, -2.567, -2.705, -2.694, -2.272, -1.437, -0.576, 2.787, 1.309, 0.354, -0.246, -0.606, -0.936, -0.731, -0.318 ] "HF/aTZ": [ -2.849, -3.458, -3.724, -3.771, -3.682, -3.070, -2.015, -0.902, -2.714, -3.446, -3.793, -3.891, -3.831, -3.232, -2.121, -0.931, -3.552, -4.368, -4.751, -4.849, -4.765, -4.015, -2.609, -1.088, -4.685, -5.503, -5.877, -5.961, -5.857, -5.027, -3.450, -1.439, -2.325, -3.164, -3.593, -3.752, -3.739, -3.220, -2.144, -0.950, -2.666, -3.779, -4.377, -4.630, -4.656, -4.072, -2.710, -1.144, -3.799, -4.780, -5.282, -5.464, -5.436, -4.740, -3.039, -1.032, -2.490, -3.198, -3.539, -3.643, -3.595, -3.053, -2.029, -0.914, 0.047, -0.675, -1.079, -1.278, -1.347, -1.209, -0.785, -0.329, 0.770, -0.373, -1.052, -1.425, -1.598, -1.535, -0.881, -0.308, 0.273, -0.932, -1.658, -2.060, -2.247, -1.947, -1.025, -0.400, -3.191, -4.166, -4.657, -4.827, -4.789, -4.093, -2.676, -1.113, -1.598, -2.638, -3.231, -3.524, -3.618, -3.312, -2.387, -1.211, -1.515, -2.793, -3.547, -3.944, -4.098, -3.810, -2.725, -1.314, -2.806, -4.005, -4.696, -5.041, -5.149, -4.746, -3.492, -1.621, -2.288, -3.070, -3.475, -3.635, -3.637, -3.206, -2.275, -1.166, -9.865, -11.856, -12.839, -13.140, -12.987, -11.208, -7.551, -3.266, -3.273, -4.137, -4.556, -4.683, -4.622, -3.923, -2.572, -1.102, -2.657, -3.741, -4.324, -4.570, -4.594, -4.022, -2.694, -1.167, -12.918, -14.770, -15.557, -15.638, -15.263, -12.887, -8.528, -3.567, -9.534, -11.408, -12.322, -12.592, -12.437, -10.752, -7.358, -3.014, -12.843, -14.785, -15.685, -15.883, -15.616, -13.476, -9.266, -4.225, -12.372, -14.313, -15.279, -15.576, -15.421, -13.595, -9.713, -4.814, 13.301, 8.294, 5.252, 3.394, 2.254, 0.791, 0.266, 0.072, 12.460, 7.490, 4.456, 2.607, 1.488, 0.167, -0.141, -0.102, 7.538, 2.827, 0.069, -1.478, -2.281, -2.678, -1.856, -0.800, 13.109, 7.868, 4.747, 2.880, 1.762, 0.436, 0.050, -0.014, 11.709, 6.807, 3.807, 1.997, 0.929, -0.190, -0.222, -0.017, 12.215, 5.883, 2.357, 0.431, -0.578, -1.328, -0.962, -0.413, 7.739, 5.045, 3.367, 2.313, 1.647, 0.750, 0.340, 0.110, 4.885, 2.655, 1.282, 0.451, -0.037, -0.520, -0.436, -0.183, 3.856, 1.622, 0.314, -0.422, -0.807, -1.011, -0.650, -0.220, 6.934, 4.532, 2.996, 2.012, 1.382, 0.542, 0.214, 0.071, 7.890, 4.999, 3.185, 2.037, 1.309, 0.358, 0.052, 0.008, 5.803, 3.513, 2.158, 1.340, 0.841, 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-0.556, -0.238, 5.177, 2.632, 1.127, 0.250, -0.246, -0.686, -0.536, -0.234, 2.646, 0.803, -0.221, -0.763, -1.022, -1.072, -0.680, -0.250, 0.443, -0.209, -0.562, -0.733, -0.795, -0.702, -0.408, -0.131, 1.924, 0.180, -0.852, -1.431, -1.723, -1.783, -1.219, -0.468, 1.271, -0.132, -0.972, -1.445, -1.679, -1.680, -1.112, -0.372, 0.990, -0.250, -0.959, -1.337, -1.512, -1.474, -0.998, -0.421, 3.116, 1.226, 0.047, -0.667, -1.076, -1.391, -1.041, -0.440, 4.147, 2.249, 1.050, 0.264, -0.200, -0.616, -0.474, -0.181, 5.811, 2.519, 0.596, -0.506, -1.110, -1.551, -1.142, -0.499, 2.209, 0.220, -1.158, -1.619, -1.692, -1.284, -0.647, -0.185, -1.616, -2.123, -2.354, -2.411, -2.362, -1.953, -1.234, -0.509, -0.939, -2.103, -2.711, -2.967, -3.003, -2.542, -1.549, -0.537, 3.682, 2.453, 1.619, 1.054, 0.675, 0.147, -0.021, -0.002, 4.509, 2.789, 1.675, 0.959, 0.505, -0.051, -0.140, -0.055, 5.402, 2.774, 1.208, 0.293, -0.222, -0.664, -0.478, -0.168, 2.378, 1.118, 0.340, -0.126, -0.389, -0.589, -0.394, -0.115, -1.399, -2.142, -2.527, -2.679, -2.682, -2.287, -1.451, -0.567, 2.909, 1.412, 0.440, -0.175, -0.548, -0.901, -0.705, -0.302 ] # SCS-MP2 correlation energy components "MP2corr_os/CBS": [ -0.671, -0.536, -0.425, -0.333, -0.259, -0.111, -0.006, 0.031, -1.101, -0.918, -0.763, -0.633, -0.523, -0.292, -0.102, 0.000, -1.439, -1.203, -1.004, -0.837, -0.698, -0.404, -0.162, -0.023, -1.077, -0.906, -0.757, -0.627, -0.516, -0.272, -0.062, 0.052, -1.307, -1.100, -0.925, -0.776, -0.650, -0.379, -0.151, -0.018, -2.102, -1.775, -1.498, -1.263, -1.065, -0.642, -0.281, -0.057, -1.465, -1.264, -1.087, -0.933, -0.798, -0.495, -0.186, -0.001, -0.833, -0.676, -0.546, -0.439, -0.351, -0.171, -0.037, 0.021, -1.355, -1.109, -0.910, -0.748, -0.616, -0.349, -0.143, -0.028, -2.306, -1.899, -1.567, -1.295, -1.073, -0.620, -0.211, -0.041, -2.518, -2.107, -1.765, -1.479, -1.241, -0.557, -0.153, -0.015, -1.800, -1.516, -1.274, -1.070, -0.899, -0.533, -0.225, -0.041, -1.968, -1.652, -1.387, -1.164, -0.977, -0.577, -0.236, -0.025, -2.731, -2.313, -1.959, -1.659, -1.407, -0.862, -0.387, -0.078, -2.359, -2.015, -1.721, -1.469, -1.254, -0.778, -0.345, -0.029, -1.043, -0.838, -0.670, -0.533, -0.421, -0.194, -0.026, 0.047, -1.710, -1.389, -1.113, -0.879, -0.683, -0.275, 0.042, 0.163, -1.607, -1.359, -1.149, -0.971, -0.822, -0.501, -0.226, -0.053, -2.121, -1.815, -1.553, -1.328, -1.137, -0.719, -0.346, -0.093, -0.933, -0.788, -0.646, -0.514, -0.396, -0.132, 0.083, 0.156, -1.891, -1.546, -1.252, -1.005, -0.799, -0.372, -0.037, 0.111, -1.225, -0.982, -0.765, -0.575, -0.412, -0.067, 0.197, 0.267, -1.514, -1.197, -0.924, -0.690, -0.493, -0.081, 0.234, 0.327, -9.276, -7.063, -5.415, -4.180, -3.250, -1.558, -0.506, -0.092, -9.509, -7.310, -5.651, -4.393, -3.436, -1.708, -0.562, -0.098, -8.553, -6.746, -5.334, -4.226, -3.355, -1.700, -0.563, -0.046, -9.487, -7.196, -5.503, -4.239, -3.292, -1.616, -0.523, -0.092, -9.579, -7.487, -5.872, -4.622, -3.655, -1.863, -0.684, -0.144, -9.994, -7.458, -5.608, -4.244, -3.235, -1.494, -0.472, -0.068, -5.242, -4.019, -3.097, -2.399, -1.869, -0.921, -0.329, -0.066, -4.349, -3.396, -2.654, -2.074, -1.623, -0.786, -0.247, -0.027, -3.934, -3.012, -2.308, -1.771, -1.361, -0.625, -0.180, -0.016, -5.101, -3.993, -3.136, -2.472, -1.957, -1.003, -0.371, -0.077, -5.756, -4.575, -3.666, -2.958, -2.404, -1.342, -0.574, -0.149, -4.045, -3.140, -2.473, -1.971, -1.587, -0.875, -0.375, -0.100, -2.591, -2.062, -1.657, -1.343, -1.097, -0.624, -0.275, -0.075, -4.033, -3.137, -2.479, -1.983, -1.603, -0.893, -0.386, -0.103, -4.516, -3.644, -2.889, -2.297, -1.845, -1.011, -0.430, -0.113, -6.521, -5.129, -4.024, -3.156, -2.496, -1.294, -0.491, -0.097, -4.950, -3.861, -3.032, -2.396, -1.907, -0.999, -0.387, -0.087, -6.704, -5.374, -4.323, -3.488, -2.709, -1.344, -0.502, -0.112, -6.182, -4.865, -3.856, -3.076, -2.470, -1.331, -0.537, -0.125, -4.689, -3.671, -2.897, -2.303, -1.843, -0.985, -0.394, -0.092, -2.972, -2.335, -1.849, -1.476, -1.186, -0.642, -0.262, -0.063, -3.129, -2.405, -1.860, -1.447, -1.133, -0.566, -0.204, -0.040, -5.077, -4.174, -3.442, -2.847, -2.362, -1.380, -0.548, -0.124, -4.658, -3.613, -2.823, -2.222, -1.761, -0.913, -0.349, -0.076, -4.322, -3.427, -2.732, -2.188, -1.762, -0.948, -0.375, -0.081, -4.520, -3.495, -2.720, -2.131, -1.679, -0.853, -0.311, -0.059, -2.822, -2.128, -1.612, -1.226, -0.937, -0.428, -0.124, -0.010, -0.893, -0.661, -0.487, -0.357, -0.261, -0.099, -0.015, 0.005, -3.406, -2.713, -2.168, -1.737, -1.396, -0.738, -0.273, -0.049, -2.764, -2.214, -1.779, -1.434, -1.160, -0.629, -0.248, -0.050, -2.128, -1.639, -1.264, -0.975, -0.752, -0.344, -0.088, 0.007, -3.853, -3.059, -2.434, -1.940, -1.549, -0.801, -0.281, -0.040, -3.965, -3.147, -2.505, -1.967, -1.542, -0.772, -0.270, -0.045, -5.799, -4.482, -3.489, -2.732, -2.152, -1.086, -0.384, -0.061, -2.651, -2.111, -1.545, -1.166, -0.899, -0.454, -0.177, -0.042, -0.285, -0.197, -0.130, -0.078, -0.040, 0.026, 0.055, 0.041, -1.554, -1.195, -0.916, -0.699, -0.530, -0.221, -0.033, 0.019, -3.316, -2.766, -2.312, -1.937, -1.627, -0.981, -0.389, -0.088, -3.974, -3.237, -2.647, -2.173, -1.792, -1.031, -0.449, -0.110, -4.805, -3.720, -2.892, -2.258, -1.770, -0.877, -0.292, -0.044, -2.576, -2.080, -1.683, -1.364, -1.109, -0.604, -0.216, -0.028, -0.985, -0.803, -0.658, -0.540, -0.445, -0.255, -0.104, -0.018, -3.639, -3.004, -2.486, -2.062, -1.715, -1.003, -0.437, -0.103 ] "MP2corr_ss/CBS": [ -1.104, -0.903, -0.738, -0.602, -0.492, -0.269, -0.100, -0.013, -1.520, -1.269, -1.058, -0.882, -0.736, -0.430, -0.181, -0.037, -1.780, -1.495, -1.254, -1.051, -0.882, -0.523, -0.226, -0.050, -1.871, -1.596, -1.360, -1.157, -0.985, -0.608, -0.274, -0.039, -1.779, -1.494, -1.254, -1.053, -0.885, -0.530, -0.236, -0.056, -2.511, -2.127, -1.800, -1.523, -1.289, -0.787, -0.358, -0.089, -2.355, -2.028, -1.746, -1.502, -1.294, -0.831, -0.365, -0.057, -1.312, -1.080, -0.889, -0.732, -0.603, -0.340, -0.136, -0.024, -1.511, -1.239, -1.019, -0.840, -0.695, -0.402, -0.173, -0.041, -2.393, -1.976, -1.635, -1.354, -1.125, -0.655, -0.229, -0.047, -2.882, -2.433, -2.057, -1.742, -1.477, -0.703, -0.224, -0.042, -2.147, -1.813, -1.528, -1.287, -1.085, -0.651, -0.288, -0.067, -2.332, -1.966, -1.661, -1.406, -1.192, -0.736, -0.344, -0.084, -2.975, -2.526, -2.146, -1.824, -1.552, -0.966, -0.455, -0.116, -2.980, -2.561, -2.204, -1.899, -1.639, -1.064, -0.534, -0.116, -1.427, -1.174, -0.967, -0.797, -0.659, -0.375, -0.150, -0.021, -4.308, -3.669, -3.121, -2.655, -2.261, -1.408, -0.666, -0.174, -1.831, -1.544, -1.301, -1.095, -0.923, -0.558, -0.252, -0.063, -2.424, -2.066, -1.759, -1.497, -1.276, -0.797, -0.380, -0.105, -3.619, -3.125, -2.684, -2.297, -1.962, -1.215, -0.549, -0.115, -3.456, -2.909, -2.445, -2.054, -1.725, -1.026, -0.438, -0.056, -3.914, -3.348, -2.854, -2.427, -2.061, -1.257, -0.550, -0.095, -3.899, -3.317, -2.816, -2.385, -2.019, -1.219, -0.520, -0.070, -7.926, -6.130, -4.766, -3.725, -2.928, -1.435, -0.468, -0.083, -8.196, -6.402, -5.023, -3.957, -3.133, -1.601, -0.540, -0.096, -8.878, -7.163, -5.799, -4.710, -3.839, -2.127, -0.862, -0.188, -8.157, -6.289, -4.881, -3.811, -2.993, -1.505, -0.494, -0.087, -8.742, -6.939, -5.523, -4.408, -3.530, -1.857, -0.699, -0.142, -9.246, -7.050, -5.412, -4.181, -3.251, -1.588, -0.547, -0.097, -4.452, -3.438, -2.666, -2.076, -1.624, -0.801, -0.277, -0.049, -4.122, -3.278, -2.613, -2.088, -1.674, -0.879, -0.325, -0.059, -3.860, -3.037, -2.396, -1.896, -1.506, -0.770, -0.274, -0.048, -4.409, -3.470, -2.740, -2.171, -1.727, -0.891, -0.325, -0.062, -5.370, -4.297, -3.465, -2.813, -2.299, -1.304, -0.566, -0.148, -3.790, -2.959, -2.344, -1.878, -1.521, -0.851, -0.371, -0.100, -2.384, -1.909, -1.544, -1.259, -1.035, -0.598, -0.268, -0.073, -3.780, -2.953, -2.344, -1.884, -1.530, -0.864, -0.380, -0.102, -4.266, -3.457, -2.753, -2.199, -1.775, -0.985, -0.425, -0.112, -5.923, -4.715, -3.744, -2.970, -2.375, -1.266, -0.495, -0.101, -4.483, -3.549, -2.827, -2.264, -1.825, -0.988, -0.398, -0.092, -6.388, -5.160, -4.181, -3.396, -2.657, -1.342, -0.508, -0.114, -5.815, -4.615, -3.688, -2.965, -2.399, -1.317, -0.543, -0.129, -4.471, -3.549, -2.838, -2.283, -1.849, -1.017, -0.420, -0.101, -2.757, -2.181, -1.740, -1.398, -1.132, -0.625, -0.261, -0.064, -2.780, -2.168, -1.701, -1.343, -1.066, -0.554, -0.209, -0.044, -4.872, -4.032, -3.346, -2.784, -2.324, -1.379, -0.559, -0.129, -4.312, -3.403, -2.704, -2.162, -1.739, -0.939, -0.379, -0.089, -4.129, -3.323, -2.688, -2.185, -1.784, -1.001, -0.423, -0.104, -4.257, -3.357, -2.664, -2.126, -1.707, -0.915, -0.364, -0.083, -2.874, -2.235, -1.747, -1.374, -1.086, -0.557, -0.206, -0.042, -0.998, -0.781, -0.613, -0.482, -0.381, -0.194, -0.070, -0.013, -3.413, -2.771, -2.258, -1.846, -1.515, -0.857, -0.359, -0.085, -2.870, -2.357, -1.942, -1.605, -1.332, -0.779, -0.344, -0.081, -2.128, -1.689, -1.345, -1.074, -0.860, -0.452, -0.167, -0.030, -3.656, -2.959, -2.401, -1.953, -1.594, -0.883, -0.356, -0.077, -3.674, -2.963, -2.397, -1.913, -1.526, -0.802, -0.305, -0.060, -5.389, -4.253, -3.380, -2.702, -2.174, -1.171, -0.465, -0.102, -2.802, -2.239, -1.644, -1.244, -0.963, -0.493, -0.200, -0.052, -0.782, -0.623, -0.498, -0.398, -0.319, -0.167, -0.059, -0.007, -2.084, -1.684, -1.364, -1.109, -0.903, -0.498, -0.197, -0.039, -3.201, -2.683, -2.254, -1.898, -1.602, -0.978, -0.394, -0.088, -3.875, -3.176, -2.614, -2.159, -1.791, -1.049, -0.466, -0.117, -4.571, -3.611, -2.865, -2.281, -1.825, -0.960, -0.354, -0.068, -2.646, -2.169, -1.783, -1.469, -1.214, -0.697, -0.274, -0.046, -1.424, -1.176, -0.974, -0.810, -0.676, -0.402, -0.183, -0.049, -3.465, -2.880, -2.400, -2.005, -1.678, -1.001, -0.449, -0.111 ]