--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: S66a8 references: "10.1021/ct200523a": "Řezáč, J.; Riley, K. E.; Hobza, P. J. Chem. Theory Comput. 2011, 7 (11), 3466-3470. " text: "CCSD(T)/CBS interaction energies in organic noncovalent complexes - angular displacements" method_geometry: | Angular displaced geometries built from the S66 geometries 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 1y-30 shortname: 01_Water-Water_1y-30 geometry: S66a8:01_1y- reference_value: -4.116 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 01 Water ... Water 1y+30 shortname: 01_Water-Water_1y+30 geometry: S66a8:01_1y+ reference_value: -4.116 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 01 Water ... Water 1z-30 shortname: 01_Water-Water_1z-30 geometry: S66a8:01_1z- reference_value: -4.266 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 01 Water ... Water 1z+30 shortname: 01_Water-Water_1z+30 geometry: S66a8:01_1z+ reference_value: -4.226 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 01 Water ... Water 2y-30 shortname: 01_Water-Water_2y-30 geometry: S66a8:01_2y- reference_value: -3.908 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 01 Water ... Water 2y+30 shortname: 01_Water-Water_2y+30 geometry: S66a8:01_2y+ reference_value: -3.907 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 01 Water ... Water 2z-30 shortname: 01_Water-Water_2z-30 geometry: S66a8:01_2z- reference_value: -4.488 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 01 Water ... Water 2z+30 shortname: 01_Water-Water_2z+30 geometry: S66a8:01_2z+ reference_value: -4.667 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 02 Water ... MeOH 1y-30 shortname: 02_Water-MeOH_1y-30 geometry: S66a8:02_1y- reference_value: -4.650 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 02 Water ... MeOH 1y+30 shortname: 02_Water-MeOH_1y+30 geometry: S66a8:02_1y+ reference_value: -4.769 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 02 Water ... MeOH 1z-30 shortname: 02_Water-MeOH_1z-30 geometry: S66a8:02_1z- reference_value: -4.819 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 02 Water ... MeOH 1z+30 shortname: 02_Water-MeOH_1z+30 geometry: S66a8:02_1z+ reference_value: -4.899 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 02 Water ... MeOH 2y-30 shortname: 02_Water-MeOH_2y-30 geometry: S66a8:02_2y- reference_value: -4.435 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 02 Water ... MeOH 2y+30 shortname: 02_Water-MeOH_2y+30 geometry: S66a8:02_2y+ reference_value: -3.287 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 02 Water ... MeOH 2z-30 shortname: 02_Water-MeOH_2z-30 geometry: S66a8:02_2z- reference_value: -4.681 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 02 Water ... MeOH 2z+30 shortname: 02_Water-MeOH_2z+30 geometry: S66a8:02_2z+ reference_value: -5.349 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 03 Water ... MeNH2 1y-30 shortname: 03_Water-MeNH2_1y-30 geometry: S66a8:03_1y- reference_value: -5.612 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 03 Water ... MeNH2 1y+30 shortname: 03_Water-MeNH2_1y+30 geometry: S66a8:03_1y+ reference_value: -5.604 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 03 Water ... MeNH2 1z-30 shortname: 03_Water-MeNH2_1z-30 geometry: S66a8:03_1z- reference_value: -5.854 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 03 Water ... MeNH2 1z+30 shortname: 03_Water-MeNH2_1z+30 geometry: S66a8:03_1z+ reference_value: -5.826 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 03 Water ... MeNH2 2y-30 shortname: 03_Water-MeNH2_2y-30 geometry: S66a8:03_2y- reference_value: -5.564 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 03 Water ... MeNH2 2y+30 shortname: 03_Water-MeNH2_2y+30 geometry: S66a8:03_2y+ reference_value: -5.578 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 03 Water ... MeNH2 2z-30 shortname: 03_Water-MeNH2_2z-30 geometry: S66a8:03_2z- reference_value: -5.593 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 03 Water ... MeNH2 2z+30 shortname: 03_Water-MeNH2_2z+30 geometry: S66a8:03_2z+ reference_value: -5.577 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 04 Water ... Peptide 1y-30 shortname: 04_Water-Peptide_1y-30 geometry: S66a8:04_1y- reference_value: -6.807 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 04 Water ... Peptide 1y+30 shortname: 04_Water-Peptide_1y+30 geometry: S66a8:04_1y+ reference_value: -6.812 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 04 Water ... Peptide 1z-30 shortname: 04_Water-Peptide_1z-30 geometry: S66a8:04_1z- reference_value: -6.802 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 04 Water ... Peptide 1z+30 shortname: 04_Water-Peptide_1z+30 geometry: S66a8:04_1z+ reference_value: -6.314 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 04 Water ... Peptide 2y-30 shortname: 04_Water-Peptide_2y-30 geometry: S66a8:04_2y- reference_value: -7.763 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 04 Water ... Peptide 2y+30 shortname: 04_Water-Peptide_2y+30 geometry: S66a8:04_2y+ reference_value: -7.744 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 04 Water ... Peptide 2z-30 shortname: 04_Water-Peptide_2z-30 geometry: S66a8:04_2z- reference_value: -1.759 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 04 Water ... Peptide 2z+30 shortname: 04_Water-Peptide_2z+30 geometry: S66a8:04_2z+ reference_value: -6.647 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 05 MeOH ... MeOH 1y-30 shortname: 05_MeOH-MeOH_1y-30 geometry: S66a8:05_1y- reference_value: -4.943 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 05 MeOH ... MeOH 1y+30 shortname: 05_MeOH-MeOH_1y+30 geometry: S66a8:05_1y+ reference_value: -5.013 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 05 MeOH ... MeOH 1z-30 shortname: 05_MeOH-MeOH_1z-30 geometry: S66a8:05_1z- reference_value: -5.232 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 05 MeOH ... MeOH 1z+30 shortname: 05_MeOH-MeOH_1z+30 geometry: S66a8:05_1z+ reference_value: -5.066 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 05 MeOH ... MeOH 2y-30 shortname: 05_MeOH-MeOH_2y-30 geometry: S66a8:05_2y- reference_value: -4.756 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 05 MeOH ... MeOH 2y+30 shortname: 05_MeOH-MeOH_2y+30 geometry: S66a8:05_2y+ reference_value: -3.266 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 05 MeOH ... MeOH 2z-30 shortname: 05_MeOH-MeOH_2z-30 geometry: S66a8:05_2z- reference_value: -5.358 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 05 MeOH ... MeOH 2z+30 shortname: 05_MeOH-MeOH_2z+30 geometry: S66a8:05_2z+ reference_value: -5.590 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 06 MeOH ... MeNH2 1y-30 shortname: 06_MeOH-MeNH2_1y-30 geometry: S66a8:06_1y- reference_value: -6.302 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 06 MeOH ... MeNH2 1y+30 shortname: 06_MeOH-MeNH2_1y+30 geometry: S66a8:06_1y+ reference_value: -6.302 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 06 MeOH ... MeNH2 1z-30 shortname: 06_MeOH-MeNH2_1z-30 geometry: S66a8:06_1z- reference_value: -5.588 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 06 MeOH ... MeNH2 1z+30 shortname: 06_MeOH-MeNH2_1z+30 geometry: S66a8:06_1z+ reference_value: -6.412 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 06 MeOH ... MeNH2 2y-30 shortname: 06_MeOH-MeNH2_2y-30 geometry: S66a8:06_2y- reference_value: -6.191 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 06 MeOH ... MeNH2 2y+30 shortname: 06_MeOH-MeNH2_2y+30 geometry: S66a8:06_2y+ reference_value: -6.183 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 06 MeOH ... MeNH2 2z-30 shortname: 06_MeOH-MeNH2_2z-30 geometry: S66a8:06_2z- reference_value: -6.285 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 06 MeOH ... MeNH2 2z+30 shortname: 06_MeOH-MeNH2_2z+30 geometry: S66a8:06_2z+ reference_value: -4.854 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 07 MeOH ... Peptide 1y-30 shortname: 07_MeOH-Peptide_1y-30 geometry: S66a8:07_1y- reference_value: -7.311 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 07 MeOH ... Peptide 1y+30 shortname: 07_MeOH-Peptide_1y+30 geometry: S66a8:07_1y+ reference_value: -6.966 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 07 MeOH ... Peptide 1z-30 shortname: 07_MeOH-Peptide_1z-30 geometry: S66a8:07_1z- reference_value: -6.691 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 07 MeOH ... Peptide 1z+30 shortname: 07_MeOH-Peptide_1z+30 geometry: S66a8:07_1z+ reference_value: -6.971 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 07 MeOH ... Peptide 2y-30 shortname: 07_MeOH-Peptide_2y-30 geometry: S66a8:07_2y- reference_value: -6.880 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 07 MeOH ... Peptide 2y+30 shortname: 07_MeOH-Peptide_2y+30 geometry: S66a8:07_2y+ reference_value: -7.377 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 07 MeOH ... Peptide 2z-30 shortname: 07_MeOH-Peptide_2z-30 geometry: S66a8:07_2z- reference_value: -6.920 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 07 MeOH ... Peptide 2z+30 shortname: 07_MeOH-Peptide_2z+30 geometry: S66a8:07_2z+ reference_value: -1.211 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 08 MeOH ... Water 1y-30 shortname: 08_MeOH-Water_1y-30 geometry: S66a8:08_1y- reference_value: -4.302 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 08 MeOH ... Water 1y+30 shortname: 08_MeOH-Water_1y+30 geometry: S66a8:08_1y+ reference_value: -4.299 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 08 MeOH ... Water 1z-30 shortname: 08_MeOH-Water_1z-30 geometry: S66a8:08_1z- reference_value: -4.454 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 08 MeOH ... Water 1z+30 shortname: 08_MeOH-Water_1z+30 geometry: S66a8:08_1z+ reference_value: -4.374 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 08 MeOH ... Water 2y-30 shortname: 08_MeOH-Water_2y-30 geometry: S66a8:08_2y- reference_value: -4.034 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 08 MeOH ... Water 2y+30 shortname: 08_MeOH-Water_2y+30 geometry: S66a8:08_2y+ reference_value: -4.039 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 08 MeOH ... Water 2z-30 shortname: 08_MeOH-Water_2z-30 geometry: S66a8:08_2z- reference_value: -4.722 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 08 MeOH ... Water 2z+30 shortname: 08_MeOH-Water_2z+30 geometry: S66a8:08_2z+ reference_value: -4.782 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 09 MeNH2 ... MeOH 1y-30 shortname: 09_MeNH2-MeOH_1y-30 geometry: S66a8:09_1y- reference_value: -2.598 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 09 MeNH2 ... MeOH 1y+30 shortname: 09_MeNH2-MeOH_1y+30 geometry: S66a8:09_1y+ reference_value: -2.636 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 09 MeNH2 ... MeOH 1z-30 shortname: 09_MeNH2-MeOH_1z-30 geometry: S66a8:09_1z- reference_value: -2.056 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 09 MeNH2 ... MeOH 1z+30 shortname: 09_MeNH2-MeOH_1z+30 geometry: S66a8:09_1z+ reference_value: -2.631 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 09 MeNH2 ... MeOH 2y-30 shortname: 09_MeNH2-MeOH_2y-30 geometry: S66a8:09_2y- reference_value: -2.859 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 09 MeNH2 ... MeOH 2y+30 shortname: 09_MeNH2-MeOH_2y+30 geometry: S66a8:09_2y+ reference_value: -2.716 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 09 MeNH2 ... MeOH 2z-30 shortname: 09_MeNH2-MeOH_2z-30 geometry: S66a8:09_2z- reference_value: -2.730 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 09 MeNH2 ... MeOH 2z+30 shortname: 09_MeNH2-MeOH_2z+30 geometry: S66a8:09_2z+ reference_value: -2.075 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 10 MeNH2 ... MeNH2 1y-30 shortname: 10_MeNH2-MeNH2_1y-30 geometry: S66a8:10_1y- reference_value: -3.061 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 10 MeNH2 ... MeNH2 1y+30 shortname: 10_MeNH2-MeNH2_1y+30 geometry: S66a8:10_1y+ reference_value: -3.669 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 10 MeNH2 ... MeNH2 1z-30 shortname: 10_MeNH2-MeNH2_1z-30 geometry: S66a8:10_1z- reference_value: -3.255 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 10 MeNH2 ... MeNH2 1z+30 shortname: 10_MeNH2-MeNH2_1z+30 geometry: S66a8:10_1z+ reference_value: -3.401 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 10 MeNH2 ... MeNH2 2y-30 shortname: 10_MeNH2-MeNH2_2y-30 geometry: S66a8:10_2y- reference_value: -3.196 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 10 MeNH2 ... MeNH2 2y+30 shortname: 10_MeNH2-MeNH2_2y+30 geometry: S66a8:10_2y+ reference_value: -3.336 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 10 MeNH2 ... MeNH2 2z-30 shortname: 10_MeNH2-MeNH2_2z-30 geometry: S66a8:10_2z- reference_value: -3.078 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 10 MeNH2 ... MeNH2 2z+30 shortname: 10_MeNH2-MeNH2_2z+30 geometry: S66a8:10_2z+ reference_value: -1.558 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 11 MeNH2 ... Peptide 1y-30 shortname: 11_MeNH2-Peptide_1y-30 geometry: S66a8:11_1y- reference_value: -4.474 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 11 MeNH2 ... Peptide 1y+30 shortname: 11_MeNH2-Peptide_1y+30 geometry: S66a8:11_1y+ reference_value: -4.445 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 11 MeNH2 ... Peptide 1z-30 shortname: 11_MeNH2-Peptide_1z-30 geometry: S66a8:11_1z- reference_value: -4.367 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 11 MeNH2 ... Peptide 1z+30 shortname: 11_MeNH2-Peptide_1z+30 geometry: S66a8:11_1z+ reference_value: -4.583 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 11 MeNH2 ... Peptide 2y-30 shortname: 11_MeNH2-Peptide_2y-30 geometry: S66a8:11_2y- reference_value: -4.535 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 11 MeNH2 ... Peptide 2y+30 shortname: 11_MeNH2-Peptide_2y+30 geometry: S66a8:11_2y+ reference_value: -1.989 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 11 MeNH2 ... Peptide 2z-30 shortname: 11_MeNH2-Peptide_2z-30 geometry: S66a8:11_2z- reference_value: -4.249 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 11 MeNH2 ... Peptide 2z+30 shortname: 11_MeNH2-Peptide_2z+30 geometry: S66a8:11_2z+ reference_value: -2.952 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 12 MeNH2 ... Water 1y-30 shortname: 12_MeNH2-Water_1y-30 geometry: S66a8:12_1y- reference_value: -6.106 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 12 MeNH2 ... Water 1y+30 shortname: 12_MeNH2-Water_1y+30 geometry: S66a8:12_1y+ reference_value: -6.098 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 12 MeNH2 ... Water 1z-30 shortname: 12_MeNH2-Water_1z-30 geometry: S66a8:12_1z- reference_value: -4.278 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 12 MeNH2 ... Water 1z+30 shortname: 12_MeNH2-Water_1z+30 geometry: S66a8:12_1z+ reference_value: -6.035 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 12 MeNH2 ... Water 2y-30 shortname: 12_MeNH2-Water_2y-30 geometry: S66a8:12_2y- reference_value: -5.879 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 12 MeNH2 ... Water 2y+30 shortname: 12_MeNH2-Water_2y+30 geometry: S66a8:12_2y+ reference_value: -5.836 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 12 MeNH2 ... Water 2z-30 shortname: 12_MeNH2-Water_2z-30 geometry: S66a8:12_2z- reference_value: -6.016 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 12 MeNH2 ... Water 2z+30 shortname: 12_MeNH2-Water_2z+30 geometry: S66a8:12_2z+ reference_value: -5.983 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 13 Peptide ... MeOH 1y-30 shortname: 13_Peptide-MeOH_1y-30 geometry: S66a8:13_1y- reference_value: -5.483 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 13 Peptide ... MeOH 1y+30 shortname: 13_Peptide-MeOH_1y+30 geometry: S66a8:13_1y+ reference_value: -5.391 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 13 Peptide ... MeOH 1z-30 shortname: 13_Peptide-MeOH_1z-30 geometry: S66a8:13_1z- reference_value: -4.709 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 13 Peptide ... MeOH 1z+30 shortname: 13_Peptide-MeOH_1z+30 geometry: S66a8:13_1z+ reference_value: -5.570 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 13 Peptide ... MeOH 2y-30 shortname: 13_Peptide-MeOH_2y-30 geometry: S66a8:13_2y- reference_value: -4.086 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 13 Peptide ... MeOH 2y+30 shortname: 13_Peptide-MeOH_2y+30 geometry: S66a8:13_2y+ reference_value: -5.491 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 13 Peptide ... MeOH 2z-30 shortname: 13_Peptide-MeOH_2z-30 geometry: S66a8:13_2z- reference_value: -5.847 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 13 Peptide ... MeOH 2z+30 shortname: 13_Peptide-MeOH_2z+30 geometry: S66a8:13_2z+ reference_value: -5.339 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 14 Peptide ... MeNH2 1y-30 shortname: 14_Peptide-MeNH2_1y-30 geometry: S66a8:14_1y- reference_value: -6.486 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 14 Peptide ... MeNH2 1y+30 shortname: 14_Peptide-MeNH2_1y+30 geometry: S66a8:14_1y+ reference_value: -6.433 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 14 Peptide ... MeNH2 1z-30 shortname: 14_Peptide-MeNH2_1z-30 geometry: S66a8:14_1z- reference_value: -5.573 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 14 Peptide ... MeNH2 1z+30 shortname: 14_Peptide-MeNH2_1z+30 geometry: S66a8:14_1z+ reference_value: -6.483 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 14 Peptide ... MeNH2 2y-30 shortname: 14_Peptide-MeNH2_2y-30 geometry: S66a8:14_2y- reference_value: -4.589 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 14 Peptide ... MeNH2 2y+30 shortname: 14_Peptide-MeNH2_2y+30 geometry: S66a8:14_2y+ reference_value: -6.262 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 14 Peptide ... MeNH2 2z-30 shortname: 14_Peptide-MeNH2_2z-30 geometry: S66a8:14_2z- reference_value: -6.254 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 14 Peptide ... MeNH2 2z+30 shortname: 14_Peptide-MeNH2_2z+30 geometry: S66a8:14_2z+ reference_value: -5.663 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 15 Peptide ... Peptide 1y-30 shortname: 15_Peptide-Peptide_1y-30 geometry: S66a8:15_1y- reference_value: -7.562 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 15 Peptide ... Peptide 1y+30 shortname: 15_Peptide-Peptide_1y+30 geometry: S66a8:15_1y+ reference_value: -7.479 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 15 Peptide ... Peptide 1z-30 shortname: 15_Peptide-Peptide_1z-30 geometry: S66a8:15_1z- reference_value: -6.438 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 15 Peptide ... Peptide 1z+30 shortname: 15_Peptide-Peptide_1z+30 geometry: S66a8:15_1z+ reference_value: -7.640 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 15 Peptide ... Peptide 2y-30 shortname: 15_Peptide-Peptide_2y-30 geometry: S66a8:15_2y- reference_value: -3.002 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 15 Peptide ... Peptide 2y+30 shortname: 15_Peptide-Peptide_2y+30 geometry: S66a8:15_2y+ reference_value: -7.902 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 15 Peptide ... Peptide 2z-30 shortname: 15_Peptide-Peptide_2z-30 geometry: S66a8:15_2z- reference_value: -7.987 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 15 Peptide ... Peptide 2z+30 shortname: 15_Peptide-Peptide_2z+30 geometry: S66a8:15_2z+ reference_value: -7.148 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 16 Peptide ... Water 1y-30 shortname: 16_Peptide-Water_1y-30 geometry: S66a8:16_1y- reference_value: -4.502 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 16 Peptide ... Water 1y+30 shortname: 16_Peptide-Water_1y+30 geometry: S66a8:16_1y+ reference_value: -4.516 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 16 Peptide ... Water 1z-30 shortname: 16_Peptide-Water_1z-30 geometry: S66a8:16_1z- reference_value: -3.945 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 16 Peptide ... Water 1z+30 shortname: 16_Peptide-Water_1z+30 geometry: S66a8:16_1z+ reference_value: -4.548 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 16 Peptide ... Water 2y-30 shortname: 16_Peptide-Water_2y-30 geometry: S66a8:16_2y- reference_value: -4.361 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 16 Peptide ... Water 2y+30 shortname: 16_Peptide-Water_2y+30 geometry: S66a8:16_2y+ reference_value: -4.373 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 16 Peptide ... Water 2z-30 shortname: 16_Peptide-Water_2z-30 geometry: S66a8:16_2z- reference_value: -4.997 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 16 Peptide ... Water 2z+30 shortname: 16_Peptide-Water_2z+30 geometry: S66a8:16_2z+ reference_value: -5.046 group: H-bonds tags: "1 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 17 Uracil ... Uracil (BP) 1y-30 shortname: 17_Uracil-Uracil_BP_1y-30 geometry: S66a8:17_1y- reference_value: -15.342 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 17 Uracil ... Uracil (BP) 1y+30 shortname: 17_Uracil-Uracil_BP_1y+30 geometry: S66a8:17_1y+ reference_value: -15.341 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 17 Uracil ... Uracil (BP) 1z-30 shortname: 17_Uracil-Uracil_BP_1z-30 geometry: S66a8:17_1z- reference_value: -8.218 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 17 Uracil ... Uracil (BP) 1z+30 shortname: 17_Uracil-Uracil_BP_1z+30 geometry: S66a8:17_1z+ reference_value: -11.542 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 17 Uracil ... Uracil (BP) 2y-30 shortname: 17_Uracil-Uracil_BP_2y-30 geometry: S66a8:17_2y- reference_value: -14.905 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 17 Uracil ... Uracil (BP) 2y+30 shortname: 17_Uracil-Uracil_BP_2y+30 geometry: S66a8:17_2y+ reference_value: -14.898 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 17 Uracil ... Uracil (BP) 2z-30 shortname: 17_Uracil-Uracil_BP_2z-30 geometry: S66a8:17_2z- reference_value: -9.593 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 17 Uracil ... Uracil (BP) 2z+30 shortname: 17_Uracil-Uracil_BP_2z+30 geometry: S66a8:17_2z+ reference_value: -9.581 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 18 Water ... Pyridine 1y-30 shortname: 18_Water-Pyridine_1y-30 geometry: S66a8:18_1y- reference_value: -5.780 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 18 Water ... Pyridine 1y+30 shortname: 18_Water-Pyridine_1y+30 geometry: S66a8:18_1y+ reference_value: -5.875 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 18 Water ... Pyridine 1z-30 shortname: 18_Water-Pyridine_1z-30 geometry: S66a8:18_1z- reference_value: -5.761 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 18 Water ... Pyridine 1z+30 shortname: 18_Water-Pyridine_1z+30 geometry: S66a8:18_1z+ reference_value: -5.764 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 18 Water ... Pyridine 2y-30 shortname: 18_Water-Pyridine_2y-30 geometry: S66a8:18_2y- reference_value: -6.029 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 18 Water ... Pyridine 2y+30 shortname: 18_Water-Pyridine_2y+30 geometry: S66a8:18_2y+ reference_value: -6.148 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 18 Water ... Pyridine 2z-30 shortname: 18_Water-Pyridine_2z-30 geometry: S66a8:18_2z- reference_value: -5.333 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 18 Water ... Pyridine 2z+30 shortname: 18_Water-Pyridine_2z+30 geometry: S66a8:18_2z+ reference_value: -5.333 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 19 MeOH ... Pyridine 1y-30 shortname: 19_MeOH-Pyridine_1y-30 geometry: S66a8:19_1y- reference_value: -6.461 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 19 MeOH ... Pyridine 1y+30 shortname: 19_MeOH-Pyridine_1y+30 geometry: S66a8:19_1y+ reference_value: -6.460 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 19 MeOH ... Pyridine 1z-30 shortname: 19_MeOH-Pyridine_1z-30 geometry: S66a8:19_1z- reference_value: -6.512 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 19 MeOH ... Pyridine 1z+30 shortname: 19_MeOH-Pyridine_1z+30 geometry: S66a8:19_1z+ reference_value: -6.421 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 19 MeOH ... Pyridine 2y-30 shortname: 19_MeOH-Pyridine_2y-30 geometry: S66a8:19_2y- reference_value: -6.031 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 19 MeOH ... Pyridine 2y+30 shortname: 19_MeOH-Pyridine_2y+30 geometry: S66a8:19_2y+ reference_value: -6.024 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 19 MeOH ... Pyridine 2z-30 shortname: 19_MeOH-Pyridine_2z-30 geometry: S66a8:19_2z- reference_value: -6.680 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 19 MeOH ... Pyridine 2z+30 shortname: 19_MeOH-Pyridine_2z+30 geometry: S66a8:19_2z+ reference_value: -6.696 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 20 AcOH ... AcOH 1y-30 shortname: 20_AcOH-AcOH_1y-30 geometry: S66a8:20_1y- reference_value: -16.244 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 20 AcOH ... AcOH 1y+30 shortname: 20_AcOH-AcOH_1y+30 geometry: S66a8:20_1y+ reference_value: -16.244 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 20 AcOH ... AcOH 1z-30 shortname: 20_AcOH-AcOH_1z-30 geometry: S66a8:20_1z- reference_value: -11.102 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 20 AcOH ... AcOH 1z+30 shortname: 20_AcOH-AcOH_1z+30 geometry: S66a8:20_1z+ reference_value: -9.756 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 20 AcOH ... AcOH 2y-30 shortname: 20_AcOH-AcOH_2y-30 geometry: S66a8:20_2y- reference_value: -16.019 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 20 AcOH ... AcOH 2y+30 shortname: 20_AcOH-AcOH_2y+30 geometry: S66a8:20_2y+ reference_value: -16.016 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 20 AcOH ... AcOH 2z-30 shortname: 20_AcOH-AcOH_2z-30 geometry: S66a8:20_2z- reference_value: -10.461 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 20 AcOH ... AcOH 2z+30 shortname: 20_AcOH-AcOH_2z+30 geometry: S66a8:20_2z+ reference_value: -7.081 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 21 AcNH2 ... AcNH2 1y-30 shortname: 21_AcNH2-AcNH2_1y-30 geometry: S66a8:21_1y- reference_value: -14.053 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 21 AcNH2 ... AcNH2 1y+30 shortname: 21_AcNH2-AcNH2_1y+30 geometry: S66a8:21_1y+ reference_value: -14.059 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 21 AcNH2 ... AcNH2 1z-30 shortname: 21_AcNH2-AcNH2_1z-30 geometry: S66a8:21_1z- reference_value: -10.137 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 21 AcNH2 ... AcNH2 1z+30 shortname: 21_AcNH2-AcNH2_1z+30 geometry: S66a8:21_1z+ reference_value: -9.337 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 21 AcNH2 ... AcNH2 2y-30 shortname: 21_AcNH2-AcNH2_2y-30 geometry: S66a8:21_2y- reference_value: -13.927 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 21 AcNH2 ... AcNH2 2y+30 shortname: 21_AcNH2-AcNH2_2y+30 geometry: S66a8:21_2y+ reference_value: -13.937 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 21 AcNH2 ... AcNH2 2z-30 shortname: 21_AcNH2-AcNH2_2z-30 geometry: S66a8:21_2z- reference_value: -9.562 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 21 AcNH2 ... AcNH2 2z+30 shortname: 21_AcNH2-AcNH2_2z+30 geometry: S66a8:21_2z+ reference_value: -7.798 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 22 AcOH ... Uracil 1y-30 shortname: 22_AcOH-Uracil_1y-30 geometry: S66a8:22_1y- reference_value: -16.697 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 22 AcOH ... Uracil 1y+30 shortname: 22_AcOH-Uracil_1y+30 geometry: S66a8:22_1y+ reference_value: -16.665 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 22 AcOH ... Uracil 1z-30 shortname: 22_AcOH-Uracil_1z-30 geometry: S66a8:22_1z- reference_value: -11.877 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 22 AcOH ... Uracil 1z+30 shortname: 22_AcOH-Uracil_1z+30 geometry: S66a8:22_1z+ reference_value: -10.279 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 22 AcOH ... Uracil 2y-30 shortname: 22_AcOH-Uracil_2y-30 geometry: S66a8:22_2y- reference_value: -17.160 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 22 AcOH ... Uracil 2y+30 shortname: 22_AcOH-Uracil_2y+30 geometry: S66a8:22_2y+ reference_value: -17.160 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 22 AcOH ... Uracil 2z-30 shortname: 22_AcOH-Uracil_2z-30 geometry: S66a8:22_2z- reference_value: -11.386 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 22 AcOH ... Uracil 2z+30 shortname: 22_AcOH-Uracil_2z+30 geometry: S66a8:22_2z+ reference_value: -9.717 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 23 AcNH2 ... Uracil 1y-30 shortname: 23_AcNH2-Uracil_1y-30 geometry: S66a8:23_1y- reference_value: -17.320 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 23 AcNH2 ... Uracil 1y+30 shortname: 23_AcNH2-Uracil_1y+30 geometry: S66a8:23_1y+ reference_value: -17.191 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 23 AcNH2 ... Uracil 1z-30 shortname: 23_AcNH2-Uracil_1z-30 geometry: S66a8:23_1z- reference_value: -13.798 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 23 AcNH2 ... Uracil 1z+30 shortname: 23_AcNH2-Uracil_1z+30 geometry: S66a8:23_1z+ reference_value: -10.052 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 23 AcNH2 ... Uracil 2y-30 shortname: 23_AcNH2-Uracil_2y-30 geometry: S66a8:23_2y- reference_value: -16.285 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 23 AcNH2 ... Uracil 2y+30 shortname: 23_AcNH2-Uracil_2y+30 geometry: S66a8:23_2y+ reference_value: -16.285 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 23 AcNH2 ... Uracil 2z-30 shortname: 23_AcNH2-Uracil_2z-30 geometry: S66a8:23_2z- reference_value: -10.252 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 23 AcNH2 ... Uracil 2z+30 shortname: 23_AcNH2-Uracil_2z+30 geometry: S66a8:23_2z+ reference_value: -11.170 group: H-bonds tags: "2 H-bond" - !ruby/object:ProtocolDataset::DataSetItem name: 24 Benzene ... Benzene (pi-pi) 1y-30 shortname: 24_Benzene-Benzene_pi-pi_1y-30 geometry: S66a8:24_1y- reference_value: -1.823 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 24 Benzene ... Benzene (pi-pi) 1y+30 shortname: 24_Benzene-Benzene_pi-pi_1y+30 geometry: S66a8:24_1y+ reference_value: -2.113 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 24 Benzene ... Benzene (pi-pi) 1z-30 shortname: 24_Benzene-Benzene_pi-pi_1z-30 geometry: S66a8:24_1z- reference_value: -2.447 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 24 Benzene ... Benzene (pi-pi) 1z+30 shortname: 24_Benzene-Benzene_pi-pi_1z+30 geometry: S66a8:24_1z+ reference_value: -1.701 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 24 Benzene ... Benzene (pi-pi) 2y-30 shortname: 24_Benzene-Benzene_pi-pi_2y-30 geometry: S66a8:24_2y- reference_value: -2.106 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 24 Benzene ... Benzene (pi-pi) 2y+30 shortname: 24_Benzene-Benzene_pi-pi_2y+30 geometry: S66a8:24_2y+ reference_value: -1.830 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 24 Benzene ... Benzene (pi-pi) 2z-30 shortname: 24_Benzene-Benzene_pi-pi_2z-30 geometry: S66a8:24_2z- reference_value: -2.365 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 24 Benzene ... Benzene (pi-pi) 2z+30 shortname: 24_Benzene-Benzene_pi-pi_2z+30 geometry: S66a8:24_2z+ reference_value: -1.569 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 25 Pyridine ... Pyridine (pi-pi) 1y-30 shortname: 25_Pyridine-Pyridine_pi-pi_1y-30 geometry: S66a8:25_1y- reference_value: -2.629 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 25 Pyridine ... Pyridine (pi-pi) 1y+30 shortname: 25_Pyridine-Pyridine_pi-pi_1y+30 geometry: S66a8:25_1y+ reference_value: -2.891 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 25 Pyridine ... Pyridine (pi-pi) 1z-30 shortname: 25_Pyridine-Pyridine_pi-pi_1z-30 geometry: S66a8:25_1z- reference_value: -2.658 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 25 Pyridine ... Pyridine (pi-pi) 1z+30 shortname: 25_Pyridine-Pyridine_pi-pi_1z+30 geometry: S66a8:25_1z+ reference_value: -3.119 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 25 Pyridine ... Pyridine (pi-pi) 2y-30 shortname: 25_Pyridine-Pyridine_pi-pi_2y-30 geometry: S66a8:25_2y- reference_value: -2.516 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 25 Pyridine ... Pyridine (pi-pi) 2y+30 shortname: 25_Pyridine-Pyridine_pi-pi_2y+30 geometry: S66a8:25_2y+ reference_value: -2.890 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 25 Pyridine ... Pyridine (pi-pi) 2z-30 shortname: 25_Pyridine-Pyridine_pi-pi_2z-30 geometry: S66a8:25_2z- reference_value: -2.550 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 25 Pyridine ... Pyridine (pi-pi) 2z+30 shortname: 25_Pyridine-Pyridine_pi-pi_2z+30 geometry: S66a8:25_2z+ reference_value: -2.796 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 26 Uracil ... Uracil (pi-pi) 1y-30 shortname: 26_Uracil-Uracil_pi-pi_1y-30 geometry: S66a8:26_1y- reference_value: -8.334 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 26 Uracil ... Uracil (pi-pi) 1y+30 shortname: 26_Uracil-Uracil_pi-pi_1y+30 geometry: S66a8:26_1y+ reference_value: -7.397 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 26 Uracil ... Uracil (pi-pi) 1z-30 shortname: 26_Uracil-Uracil_pi-pi_1z-30 geometry: S66a8:26_1z- reference_value: -6.792 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 26 Uracil ... Uracil (pi-pi) 1z+30 shortname: 26_Uracil-Uracil_pi-pi_1z+30 geometry: S66a8:26_1z+ reference_value: -6.742 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 26 Uracil ... Uracil (pi-pi) 2y-30 shortname: 26_Uracil-Uracil_pi-pi_2y-30 geometry: S66a8:26_2y- reference_value: -6.315 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 26 Uracil ... Uracil (pi-pi) 2y+30 shortname: 26_Uracil-Uracil_pi-pi_2y+30 geometry: S66a8:26_2y+ reference_value: -6.425 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 26 Uracil ... Uracil (pi-pi) 2z-30 shortname: 26_Uracil-Uracil_pi-pi_2z-30 geometry: S66a8:26_2z- reference_value: -6.845 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 26 Uracil ... Uracil (pi-pi) 2z+30 shortname: 26_Uracil-Uracil_pi-pi_2z+30 geometry: S66a8:26_2z+ reference_value: -7.874 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 27 Benzene ... Pyridine (pi-pi) 1y-30 shortname: 27_Benzene-Pyridine_pi-pi_1y-30 geometry: S66a8:27_1y- reference_value: -2.354 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 27 Benzene ... Pyridine (pi-pi) 1y+30 shortname: 27_Benzene-Pyridine_pi-pi_1y+30 geometry: S66a8:27_1y+ reference_value: -2.363 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 27 Benzene ... Pyridine (pi-pi) 1z-30 shortname: 27_Benzene-Pyridine_pi-pi_1z-30 geometry: S66a8:27_1z- reference_value: -2.015 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 27 Benzene ... Pyridine (pi-pi) 1z+30 shortname: 27_Benzene-Pyridine_pi-pi_1z+30 geometry: S66a8:27_1z+ reference_value: -2.814 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 27 Benzene ... Pyridine (pi-pi) 2y-30 shortname: 27_Benzene-Pyridine_pi-pi_2y-30 geometry: S66a8:27_2y- reference_value: -2.332 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 27 Benzene ... Pyridine (pi-pi) 2y+30 shortname: 27_Benzene-Pyridine_pi-pi_2y+30 geometry: S66a8:27_2y+ reference_value: -2.574 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 27 Benzene ... Pyridine (pi-pi) 2z-30 shortname: 27_Benzene-Pyridine_pi-pi_2z-30 geometry: S66a8:27_2z- reference_value: -2.103 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 27 Benzene ... Pyridine (pi-pi) 2z+30 shortname: 27_Benzene-Pyridine_pi-pi_2z+30 geometry: S66a8:27_2z+ reference_value: -2.859 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 28 Benzene ... Uracil (pi-pi) 1y-30 shortname: 28_Benzene-Uracil_pi-pi_1y-30 geometry: S66a8:28_1y- reference_value: -3.993 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 28 Benzene ... Uracil (pi-pi) 1y+30 shortname: 28_Benzene-Uracil_pi-pi_1y+30 geometry: S66a8:28_1y+ reference_value: -4.082 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 28 Benzene ... Uracil (pi-pi) 1z-30 shortname: 28_Benzene-Uracil_pi-pi_1z-30 geometry: S66a8:28_1z- reference_value: -4.146 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 28 Benzene ... Uracil (pi-pi) 1z+30 shortname: 28_Benzene-Uracil_pi-pi_1z+30 geometry: S66a8:28_1z+ reference_value: -3.833 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 28 Benzene ... Uracil (pi-pi) 2y-30 shortname: 28_Benzene-Uracil_pi-pi_2y-30 geometry: S66a8:28_2y- reference_value: -2.246 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 28 Benzene ... Uracil (pi-pi) 2y+30 shortname: 28_Benzene-Uracil_pi-pi_2y+30 geometry: S66a8:28_2y+ reference_value: -2.434 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 28 Benzene ... Uracil (pi-pi) 2z-30 shortname: 28_Benzene-Uracil_pi-pi_2z-30 geometry: S66a8:28_2z- reference_value: -2.975 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 28 Benzene ... Uracil (pi-pi) 2z+30 shortname: 28_Benzene-Uracil_pi-pi_2z+30 geometry: S66a8:28_2z+ reference_value: -5.216 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 29 Pyridine ... Uracil (pi-pi) 1y-30 shortname: 29_Pyridine-Uracil_pi-pi_1y-30 geometry: S66a8:29_1y- reference_value: -4.837 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 29 Pyridine ... Uracil (pi-pi) 1y+30 shortname: 29_Pyridine-Uracil_pi-pi_1y+30 geometry: S66a8:29_1y+ reference_value: -4.598 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 29 Pyridine ... Uracil (pi-pi) 1z-30 shortname: 29_Pyridine-Uracil_pi-pi_1z-30 geometry: S66a8:29_1z- reference_value: -4.822 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 29 Pyridine ... Uracil (pi-pi) 1z+30 shortname: 29_Pyridine-Uracil_pi-pi_1z+30 geometry: S66a8:29_1z+ reference_value: -5.876 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 29 Pyridine ... Uracil (pi-pi) 2y-30 shortname: 29_Pyridine-Uracil_pi-pi_2y-30 geometry: S66a8:29_2y- reference_value: -3.479 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 29 Pyridine ... Uracil (pi-pi) 2y+30 shortname: 29_Pyridine-Uracil_pi-pi_2y+30 geometry: S66a8:29_2y+ reference_value: -3.889 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 29 Pyridine ... Uracil (pi-pi) 2z-30 shortname: 29_Pyridine-Uracil_pi-pi_2z-30 geometry: S66a8:29_2z- reference_value: -5.407 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 29 Pyridine ... Uracil (pi-pi) 2z+30 shortname: 29_Pyridine-Uracil_pi-pi_2z+30 geometry: S66a8:29_2z+ reference_value: -4.742 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 30 Benzene ... Ethene 1y-30 shortname: 30_Benzene-Ethene_1y-30 geometry: S66a8:30_1y- reference_value: -0.705 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 30 Benzene ... Ethene 1y+30 shortname: 30_Benzene-Ethene_1y+30 geometry: S66a8:30_1y+ reference_value: -0.705 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 30 Benzene ... Ethene 1z-30 shortname: 30_Benzene-Ethene_1z-30 geometry: S66a8:30_1z- reference_value: -0.689 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 30 Benzene ... Ethene 1z+30 shortname: 30_Benzene-Ethene_1z+30 geometry: S66a8:30_1z+ reference_value: -0.689 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 30 Benzene ... Ethene 2y-30 shortname: 30_Benzene-Ethene_2y-30 geometry: S66a8:30_2y- reference_value: -1.507 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 30 Benzene ... Ethene 2y+30 shortname: 30_Benzene-Ethene_2y+30 geometry: S66a8:30_2y+ reference_value: -1.507 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 30 Benzene ... Ethene 2z-30 shortname: 30_Benzene-Ethene_2z-30 geometry: S66a8:30_2z- reference_value: -1.280 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 30 Benzene ... Ethene 2z+30 shortname: 30_Benzene-Ethene_2z+30 geometry: S66a8:30_2z+ reference_value: -1.280 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 31 Uracil ... Ethene 1y-30 shortname: 31_Uracil-Ethene_1y-30 geometry: S66a8:31_1y- reference_value: -2.400 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 31 Uracil ... Ethene 1y+30 shortname: 31_Uracil-Ethene_1y+30 geometry: S66a8:31_1y+ reference_value: -2.308 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 31 Uracil ... Ethene 1z-30 shortname: 31_Uracil-Ethene_1z-30 geometry: S66a8:31_1z- reference_value: -2.664 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 31 Uracil ... Ethene 1z+30 shortname: 31_Uracil-Ethene_1z+30 geometry: S66a8:31_1z+ reference_value: -2.063 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 31 Uracil ... Ethene 2y-30 shortname: 31_Uracil-Ethene_2y-30 geometry: S66a8:31_2y- reference_value: -2.359 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 31 Uracil ... Ethene 2y+30 shortname: 31_Uracil-Ethene_2y+30 geometry: S66a8:31_2y+ reference_value: -2.353 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 31 Uracil ... Ethene 2z-30 shortname: 31_Uracil-Ethene_2z-30 geometry: S66a8:31_2z- reference_value: -2.961 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 31 Uracil ... Ethene 2z+30 shortname: 31_Uracil-Ethene_2z+30 geometry: S66a8:31_2z+ reference_value: -2.909 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 32 Uracil ... Ethyne 1y-30 shortname: 32_Uracil-Ethyne_1y-30 geometry: S66a8:32_1y- reference_value: -2.517 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 32 Uracil ... Ethyne 1y+30 shortname: 32_Uracil-Ethyne_1y+30 geometry: S66a8:32_1y+ reference_value: -3.115 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 32 Uracil ... Ethyne 1z-30 shortname: 32_Uracil-Ethyne_1z-30 geometry: S66a8:32_1z- reference_value: -2.972 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 32 Uracil ... Ethyne 1z+30 shortname: 32_Uracil-Ethyne_1z+30 geometry: S66a8:32_1z+ reference_value: -2.079 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 32 Uracil ... Ethyne 2y-30 shortname: 32_Uracil-Ethyne_2y-30 geometry: S66a8:32_2y- reference_value: -3.731 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 32 Uracil ... Ethyne 2y+30 shortname: 32_Uracil-Ethyne_2y+30 geometry: S66a8:32_2y+ reference_value: -3.731 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 32 Uracil ... Ethyne 2z-30 shortname: 32_Uracil-Ethyne_2z-30 geometry: S66a8:32_2z- reference_value: -2.903 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 32 Uracil ... Ethyne 2z+30 shortname: 32_Uracil-Ethyne_2z+30 geometry: S66a8:32_2z+ reference_value: -2.833 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 33 Pyridine ... Ethene 1y-30 shortname: 33_Pyridine-Ethene_1y-30 geometry: S66a8:33_1y- reference_value: -0.956 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 33 Pyridine ... Ethene 1y+30 shortname: 33_Pyridine-Ethene_1y+30 geometry: S66a8:33_1y+ reference_value: -0.956 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 33 Pyridine ... Ethene 1z-30 shortname: 33_Pyridine-Ethene_1z-30 geometry: S66a8:33_1z- reference_value: -0.971 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 33 Pyridine ... Ethene 1z+30 shortname: 33_Pyridine-Ethene_1z+30 geometry: S66a8:33_1z+ reference_value: -1.154 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 33 Pyridine ... Ethene 2y-30 shortname: 33_Pyridine-Ethene_2y-30 geometry: S66a8:33_2y- reference_value: -1.557 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 33 Pyridine ... Ethene 2y+30 shortname: 33_Pyridine-Ethene_2y+30 geometry: S66a8:33_2y+ reference_value: -1.557 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 33 Pyridine ... Ethene 2z-30 shortname: 33_Pyridine-Ethene_2z-30 geometry: S66a8:33_2z- reference_value: -1.807 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 33 Pyridine ... Ethene 2z+30 shortname: 33_Pyridine-Ethene_2z+30 geometry: S66a8:33_2z+ reference_value: -1.596 group: dispersion tags: "dispersion p-p" - !ruby/object:ProtocolDataset::DataSetItem name: 34 Pentane ... Pentane 1y-30 shortname: 34_Pentane-Pentane_1y-30 geometry: S66a8:34_1y- reference_value: -1.688 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 34 Pentane ... Pentane 1y+30 shortname: 34_Pentane-Pentane_1y+30 geometry: S66a8:34_1y+ reference_value: -1.689 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 34 Pentane ... Pentane 1z-30 shortname: 34_Pentane-Pentane_1z-30 geometry: S66a8:34_1z- reference_value: -2.894 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 34 Pentane ... Pentane 1z+30 shortname: 34_Pentane-Pentane_1z+30 geometry: S66a8:34_1z+ reference_value: -2.606 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 34 Pentane ... Pentane 2y-30 shortname: 34_Pentane-Pentane_2y-30 geometry: S66a8:34_2y- reference_value: -1.586 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 34 Pentane ... Pentane 2y+30 shortname: 34_Pentane-Pentane_2y+30 geometry: S66a8:34_2y+ reference_value: -1.586 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 34 Pentane ... Pentane 2z-30 shortname: 34_Pentane-Pentane_2z-30 geometry: S66a8:34_2z- reference_value: -2.745 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 34 Pentane ... Pentane 2z+30 shortname: 34_Pentane-Pentane_2z+30 geometry: S66a8:34_2z+ reference_value: -2.675 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 35 Neopentane ... Pentane 1y-30 shortname: 35_Neopentane-Pentane_1y-30 geometry: S66a8:35_1y- reference_value: -1.253 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 35 Neopentane ... Pentane 1y+30 shortname: 35_Neopentane-Pentane_1y+30 geometry: S66a8:35_1y+ reference_value: -1.253 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 35 Neopentane ... Pentane 1z-30 shortname: 35_Neopentane-Pentane_1z-30 geometry: S66a8:35_1z- reference_value: -1.746 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 35 Neopentane ... Pentane 1z+30 shortname: 35_Neopentane-Pentane_1z+30 geometry: S66a8:35_1z+ reference_value: -1.639 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 35 Neopentane ... Pentane 2y-30 shortname: 35_Neopentane-Pentane_2y-30 geometry: S66a8:35_2y- reference_value: -1.878 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 35 Neopentane ... Pentane 2y+30 shortname: 35_Neopentane-Pentane_2y+30 geometry: S66a8:35_2y+ reference_value: -1.878 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 35 Neopentane ... Pentane 2z-30 shortname: 35_Neopentane-Pentane_2z-30 geometry: S66a8:35_2z- reference_value: -1.748 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 35 Neopentane ... Pentane 2z+30 shortname: 35_Neopentane-Pentane_2z+30 geometry: S66a8:35_2z+ reference_value: -2.003 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 36 Neopentane ... Neopentane 1y-30 shortname: 36_Neopentane-Neopentane_1y-30 geometry: S66a8:36_1y- reference_value: -1.255 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 36 Neopentane ... Neopentane 1y+30 shortname: 36_Neopentane-Neopentane_1y+30 geometry: S66a8:36_1y+ reference_value: -1.256 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 36 Neopentane ... Neopentane 1z-30 shortname: 36_Neopentane-Neopentane_1z-30 geometry: S66a8:36_1z- reference_value: -1.204 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 36 Neopentane ... Neopentane 1z+30 shortname: 36_Neopentane-Neopentane_1z+30 geometry: S66a8:36_1z+ reference_value: -1.371 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 36 Neopentane ... Neopentane 2y-30 shortname: 36_Neopentane-Neopentane_2y-30 geometry: S66a8:36_2y- reference_value: -1.237 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 36 Neopentane ... Neopentane 2y+30 shortname: 36_Neopentane-Neopentane_2y+30 geometry: S66a8:36_2y+ reference_value: -1.237 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 36 Neopentane ... Neopentane 2z-30 shortname: 36_Neopentane-Neopentane_2z-30 geometry: S66a8:36_2z- reference_value: -1.244 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 36 Neopentane ... Neopentane 2z+30 shortname: 36_Neopentane-Neopentane_2z+30 geometry: S66a8:36_2z+ reference_value: -1.319 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 37 Cyclopentane ... Neopentane 1y-30 shortname: 37_Cyclopentane-Neopentane_1y-30 geometry: S66a8:37_1y- reference_value: -1.758 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 37 Cyclopentane ... Neopentane 1y+30 shortname: 37_Cyclopentane-Neopentane_1y+30 geometry: S66a8:37_1y+ reference_value: -1.814 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 37 Cyclopentane ... Neopentane 1z-30 shortname: 37_Cyclopentane-Neopentane_1z-30 geometry: S66a8:37_1z- reference_value: -1.565 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 37 Cyclopentane ... Neopentane 1z+30 shortname: 37_Cyclopentane-Neopentane_1z+30 geometry: S66a8:37_1z+ reference_value: -1.292 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 37 Cyclopentane ... Neopentane 2y-30 shortname: 37_Cyclopentane-Neopentane_2y-30 geometry: S66a8:37_2y- reference_value: -1.449 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 37 Cyclopentane ... Neopentane 2y+30 shortname: 37_Cyclopentane-Neopentane_2y+30 geometry: S66a8:37_2y+ reference_value: -1.432 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 37 Cyclopentane ... Neopentane 2z-30 shortname: 37_Cyclopentane-Neopentane_2z-30 geometry: S66a8:37_2z- reference_value: -1.782 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 37 Cyclopentane ... Neopentane 2z+30 shortname: 37_Cyclopentane-Neopentane_2z+30 geometry: S66a8:37_2z+ reference_value: -1.569 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 38 Cyclopentane ... Cyclopentane 1y-30 shortname: 38_Cyclopentane-Cyclopentane_1y-30 geometry: S66a8:38_1y- reference_value: -1.904 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 38 Cyclopentane ... Cyclopentane 1y+30 shortname: 38_Cyclopentane-Cyclopentane_1y+30 geometry: S66a8:38_1y+ reference_value: -1.794 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 38 Cyclopentane ... Cyclopentane 1z-30 shortname: 38_Cyclopentane-Cyclopentane_1z-30 geometry: S66a8:38_1z- reference_value: -1.923 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 38 Cyclopentane ... Cyclopentane 1z+30 shortname: 38_Cyclopentane-Cyclopentane_1z+30 geometry: S66a8:38_1z+ reference_value: -1.843 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 38 Cyclopentane ... Cyclopentane 2y-30 shortname: 38_Cyclopentane-Cyclopentane_2y-30 geometry: S66a8:38_2y- reference_value: -1.843 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 38 Cyclopentane ... Cyclopentane 2y+30 shortname: 38_Cyclopentane-Cyclopentane_2y+30 geometry: S66a8:38_2y+ reference_value: -1.884 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 38 Cyclopentane ... Cyclopentane 2z-30 shortname: 38_Cyclopentane-Cyclopentane_2z-30 geometry: S66a8:38_2z- reference_value: -2.054 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 38 Cyclopentane ... Cyclopentane 2z+30 shortname: 38_Cyclopentane-Cyclopentane_2z+30 geometry: S66a8:38_2z+ reference_value: -1.947 group: dispersion tags: "dispersion a-a" - !ruby/object:ProtocolDataset::DataSetItem name: 39 Benzene ... Cyclopentane 1y-30 shortname: 39_Benzene-Cyclopentane_1y-30 geometry: S66a8:39_1y- reference_value: -2.583 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 39 Benzene ... Cyclopentane 1y+30 shortname: 39_Benzene-Cyclopentane_1y+30 geometry: S66a8:39_1y+ reference_value: -2.378 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 39 Benzene ... Cyclopentane 1z-30 shortname: 39_Benzene-Cyclopentane_1z-30 geometry: S66a8:39_1z- reference_value: -2.136 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 39 Benzene ... Cyclopentane 1z+30 shortname: 39_Benzene-Cyclopentane_1z+30 geometry: S66a8:39_1z+ reference_value: -2.440 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 39 Benzene ... Cyclopentane 2y-30 shortname: 39_Benzene-Cyclopentane_2y-30 geometry: S66a8:39_2y- reference_value: -2.282 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 39 Benzene ... Cyclopentane 2y+30 shortname: 39_Benzene-Cyclopentane_2y+30 geometry: S66a8:39_2y+ reference_value: -2.552 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 39 Benzene ... Cyclopentane 2z-30 shortname: 39_Benzene-Cyclopentane_2z-30 geometry: S66a8:39_2z- reference_value: -2.194 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 39 Benzene ... Cyclopentane 2z+30 shortname: 39_Benzene-Cyclopentane_2z+30 geometry: S66a8:39_2z+ reference_value: -2.149 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 40 Benzene ... Neopentane 1y-30 shortname: 40_Benzene-Neopentane_1y-30 geometry: S66a8:40_1y- reference_value: -1.996 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 40 Benzene ... Neopentane 1y+30 shortname: 40_Benzene-Neopentane_1y+30 geometry: S66a8:40_1y+ reference_value: -1.997 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 40 Benzene ... Neopentane 1z-30 shortname: 40_Benzene-Neopentane_1z-30 geometry: S66a8:40_1z- reference_value: -1.732 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 40 Benzene ... Neopentane 1z+30 shortname: 40_Benzene-Neopentane_1z+30 geometry: S66a8:40_1z+ reference_value: -2.122 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 40 Benzene ... Neopentane 2y-30 shortname: 40_Benzene-Neopentane_2y-30 geometry: S66a8:40_2y- reference_value: -2.284 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 40 Benzene ... Neopentane 2y+30 shortname: 40_Benzene-Neopentane_2y+30 geometry: S66a8:40_2y+ reference_value: -2.280 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 40 Benzene ... Neopentane 2z-30 shortname: 40_Benzene-Neopentane_2z-30 geometry: S66a8:40_2z- reference_value: -2.162 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 40 Benzene ... Neopentane 2z+30 shortname: 40_Benzene-Neopentane_2z+30 geometry: S66a8:40_2z+ reference_value: -2.240 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 41 Uracil ... Pentane 1y-30 shortname: 41_Uracil-Pentane_1y-30 geometry: S66a8:41_1y- reference_value: -2.836 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 41 Uracil ... Pentane 1y+30 shortname: 41_Uracil-Pentane_1y+30 geometry: S66a8:41_1y+ reference_value: -3.143 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 41 Uracil ... Pentane 1z-30 shortname: 41_Uracil-Pentane_1z-30 geometry: S66a8:41_1z- reference_value: -2.923 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 41 Uracil ... Pentane 1z+30 shortname: 41_Uracil-Pentane_1z+30 geometry: S66a8:41_1z+ reference_value: -3.022 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 41 Uracil ... Pentane 2y-30 shortname: 41_Uracil-Pentane_2y-30 geometry: S66a8:41_2y- reference_value: -1.996 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 41 Uracil ... Pentane 2y+30 shortname: 41_Uracil-Pentane_2y+30 geometry: S66a8:41_2y+ reference_value: -2.275 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 41 Uracil ... Pentane 2z-30 shortname: 41_Uracil-Pentane_2z-30 geometry: S66a8:41_2z- reference_value: -2.742 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 41 Uracil ... Pentane 2z+30 shortname: 41_Uracil-Pentane_2z+30 geometry: S66a8:41_2z+ reference_value: -3.083 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 42 Uracil ... Cyclopentane 1y-30 shortname: 42_Uracil-Cyclopentane_1y-30 geometry: S66a8:42_1y- reference_value: -2.646 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 42 Uracil ... Cyclopentane 1y+30 shortname: 42_Uracil-Cyclopentane_1y+30 geometry: S66a8:42_1y+ reference_value: -2.584 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 42 Uracil ... Cyclopentane 1z-30 shortname: 42_Uracil-Cyclopentane_1z-30 geometry: S66a8:42_1z- reference_value: -2.396 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 42 Uracil ... Cyclopentane 1z+30 shortname: 42_Uracil-Cyclopentane_1z+30 geometry: S66a8:42_1z+ reference_value: -3.377 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 42 Uracil ... Cyclopentane 2y-30 shortname: 42_Uracil-Cyclopentane_2y-30 geometry: S66a8:42_2y- reference_value: -2.473 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 42 Uracil ... Cyclopentane 2y+30 shortname: 42_Uracil-Cyclopentane_2y+30 geometry: S66a8:42_2y+ reference_value: -2.761 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 42 Uracil ... Cyclopentane 2z-30 shortname: 42_Uracil-Cyclopentane_2z-30 geometry: S66a8:42_2z- reference_value: -2.449 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 42 Uracil ... Cyclopentane 2z+30 shortname: 42_Uracil-Cyclopentane_2z+30 geometry: S66a8:42_2z+ reference_value: -2.731 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 43 Uracil ... Neopentane 1y-30 shortname: 43_Uracil-Neopentane_1y-30 geometry: S66a8:43_1y- reference_value: -2.488 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 43 Uracil ... Neopentane 1y+30 shortname: 43_Uracil-Neopentane_1y+30 geometry: S66a8:43_1y+ reference_value: -2.807 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 43 Uracil ... Neopentane 1z-30 shortname: 43_Uracil-Neopentane_1z-30 geometry: S66a8:43_1z- reference_value: -2.170 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 43 Uracil ... Neopentane 1z+30 shortname: 43_Uracil-Neopentane_1z+30 geometry: S66a8:43_1z+ reference_value: -3.216 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 43 Uracil ... Neopentane 2y-30 shortname: 43_Uracil-Neopentane_2y-30 geometry: S66a8:43_2y- reference_value: -2.264 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 43 Uracil ... Neopentane 2y+30 shortname: 43_Uracil-Neopentane_2y+30 geometry: S66a8:43_2y+ reference_value: -2.600 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 43 Uracil ... Neopentane 2z-30 shortname: 43_Uracil-Neopentane_2z-30 geometry: S66a8:43_2z- reference_value: -2.142 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 43 Uracil ... Neopentane 2z+30 shortname: 43_Uracil-Neopentane_2z+30 geometry: S66a8:43_2z+ reference_value: -2.166 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 44 Ethene ... Pentane 1y-30 shortname: 44_Ethene-Pentane_1y-30 geometry: S66a8:44_1y- reference_value: -1.884 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 44 Ethene ... Pentane 1y+30 shortname: 44_Ethene-Pentane_1y+30 geometry: S66a8:44_1y+ reference_value: -1.906 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 44 Ethene ... Pentane 1z-30 shortname: 44_Ethene-Pentane_1z-30 geometry: S66a8:44_1z- reference_value: -1.404 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 44 Ethene ... Pentane 1z+30 shortname: 44_Ethene-Pentane_1z+30 geometry: S66a8:44_1z+ reference_value: -1.403 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 44 Ethene ... Pentane 2y-30 shortname: 44_Ethene-Pentane_2y-30 geometry: S66a8:44_2y- reference_value: -1.043 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 44 Ethene ... Pentane 2y+30 shortname: 44_Ethene-Pentane_2y+30 geometry: S66a8:44_2y+ reference_value: -1.243 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 44 Ethene ... Pentane 2z-30 shortname: 44_Ethene-Pentane_2z-30 geometry: S66a8:44_2z- reference_value: -0.837 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 44 Ethene ... Pentane 2z+30 shortname: 44_Ethene-Pentane_2z+30 geometry: S66a8:44_2z+ reference_value: -0.839 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 45 Ethyne ... Pentane 1y-30 shortname: 45_Ethyne-Pentane_1y-30 geometry: S66a8:45_1y- reference_value: -1.746 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 45 Ethyne ... Pentane 1y+30 shortname: 45_Ethyne-Pentane_1y+30 geometry: S66a8:45_1y+ reference_value: -1.746 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 45 Ethyne ... Pentane 1z-30 shortname: 45_Ethyne-Pentane_1z-30 geometry: S66a8:45_1z- reference_value: -1.587 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 45 Ethyne ... Pentane 1z+30 shortname: 45_Ethyne-Pentane_1z+30 geometry: S66a8:45_1z+ reference_value: -1.587 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 45 Ethyne ... Pentane 2y-30 shortname: 45_Ethyne-Pentane_2y-30 geometry: S66a8:45_2y- reference_value: -1.087 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 45 Ethyne ... Pentane 2y+30 shortname: 45_Ethyne-Pentane_2y+30 geometry: S66a8:45_2y+ reference_value: -1.057 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 45 Ethyne ... Pentane 2z-30 shortname: 45_Ethyne-Pentane_2z-30 geometry: S66a8:45_2z- reference_value: -1.184 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 45 Ethyne ... Pentane 2z+30 shortname: 45_Ethyne-Pentane_2z+30 geometry: S66a8:45_2z+ reference_value: -1.184 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 46 Peptide ... Pentane 1y-30 shortname: 46_Peptide-Pentane_1y-30 geometry: S66a8:46_1y- reference_value: -1.748 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 46 Peptide ... Pentane 1y+30 shortname: 46_Peptide-Pentane_1y+30 geometry: S66a8:46_1y+ reference_value: -2.427 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 46 Peptide ... Pentane 1z-30 shortname: 46_Peptide-Pentane_1z-30 geometry: S66a8:46_1z- reference_value: -2.965 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 46 Peptide ... Pentane 1z+30 shortname: 46_Peptide-Pentane_1z+30 geometry: S66a8:46_1z+ reference_value: -3.193 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 46 Peptide ... Pentane 2y-30 shortname: 46_Peptide-Pentane_2y-30 geometry: S66a8:46_2y- reference_value: -1.924 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 46 Peptide ... Pentane 2y+30 shortname: 46_Peptide-Pentane_2y+30 geometry: S66a8:46_2y+ reference_value: -1.547 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 46 Peptide ... Pentane 2z-30 shortname: 46_Peptide-Pentane_2z-30 geometry: S66a8:46_2z- reference_value: -2.556 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 46 Peptide ... Pentane 2z+30 shortname: 46_Peptide-Pentane_2z+30 geometry: S66a8:46_2z+ reference_value: -2.620 group: dispersion tags: "dispersion p-a" - !ruby/object:ProtocolDataset::DataSetItem name: 47 Benzene ... Benzene (TS) 1y-30 shortname: 47_Benzene-Benzene_TS_1y-30 geometry: S66a8:47_1y- reference_value: -1.980 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 47 Benzene ... Benzene (TS) 1y+30 shortname: 47_Benzene-Benzene_TS_1y+30 geometry: S66a8:47_1y+ reference_value: -2.115 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 47 Benzene ... Benzene (TS) 1z-30 shortname: 47_Benzene-Benzene_TS_1z-30 geometry: S66a8:47_1z- reference_value: -1.802 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 47 Benzene ... Benzene (TS) 1z+30 shortname: 47_Benzene-Benzene_TS_1z+30 geometry: S66a8:47_1z+ reference_value: -2.088 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 47 Benzene ... Benzene (TS) 2y-30 shortname: 47_Benzene-Benzene_TS_2y-30 geometry: S66a8:47_2y- reference_value: -2.805 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 47 Benzene ... Benzene (TS) 2y+30 shortname: 47_Benzene-Benzene_TS_2y+30 geometry: S66a8:47_2y+ reference_value: -2.728 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 47 Benzene ... Benzene (TS) 2z-30 shortname: 47_Benzene-Benzene_TS_2z-30 geometry: S66a8:47_2z- reference_value: -1.944 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 47 Benzene ... Benzene (TS) 2z+30 shortname: 47_Benzene-Benzene_TS_2z+30 geometry: S66a8:47_2z+ reference_value: -2.758 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 48 Pyridine ... Pyridine (TS) 1y-30 shortname: 48_Pyridine-Pyridine_TS_1y-30 geometry: S66a8:48_1y- reference_value: -2.581 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 48 Pyridine ... Pyridine (TS) 1y+30 shortname: 48_Pyridine-Pyridine_TS_1y+30 geometry: S66a8:48_1y+ reference_value: -2.587 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 48 Pyridine ... Pyridine (TS) 1z-30 shortname: 48_Pyridine-Pyridine_TS_1z-30 geometry: S66a8:48_1z- reference_value: -1.951 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 48 Pyridine ... Pyridine (TS) 1z+30 shortname: 48_Pyridine-Pyridine_TS_1z+30 geometry: S66a8:48_1z+ reference_value: -3.110 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 48 Pyridine ... Pyridine (TS) 2y-30 shortname: 48_Pyridine-Pyridine_TS_2y-30 geometry: S66a8:48_2y- reference_value: -3.339 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 48 Pyridine ... Pyridine (TS) 2y+30 shortname: 48_Pyridine-Pyridine_TS_2y+30 geometry: S66a8:48_2y+ reference_value: -3.335 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 48 Pyridine ... Pyridine (TS) 2z-30 shortname: 48_Pyridine-Pyridine_TS_2z-30 geometry: S66a8:48_2z- reference_value: -2.420 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 48 Pyridine ... Pyridine (TS) 2z+30 shortname: 48_Pyridine-Pyridine_TS_2z+30 geometry: S66a8:48_2z+ reference_value: -2.849 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 49 Benzene ... Pyridine (TS) 1y-30 shortname: 49_Benzene-Pyridine_TS_1y-30 geometry: S66a8:49_1y- reference_value: -2.370 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 49 Benzene ... Pyridine (TS) 1y+30 shortname: 49_Benzene-Pyridine_TS_1y+30 geometry: S66a8:49_1y+ reference_value: -2.365 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 49 Benzene ... Pyridine (TS) 1z-30 shortname: 49_Benzene-Pyridine_TS_1z-30 geometry: S66a8:49_1z- reference_value: -2.395 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 49 Benzene ... Pyridine (TS) 1z+30 shortname: 49_Benzene-Pyridine_TS_1z+30 geometry: S66a8:49_1z+ reference_value: -2.106 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 49 Benzene ... Pyridine (TS) 2y-30 shortname: 49_Benzene-Pyridine_TS_2y-30 geometry: S66a8:49_2y- reference_value: -3.249 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 49 Benzene ... Pyridine (TS) 2y+30 shortname: 49_Benzene-Pyridine_TS_2y+30 geometry: S66a8:49_2y+ reference_value: -3.252 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 49 Benzene ... Pyridine (TS) 2z-30 shortname: 49_Benzene-Pyridine_TS_2z-30 geometry: S66a8:49_2z- reference_value: -3.173 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 49 Benzene ... Pyridine (TS) 2z+30 shortname: 49_Benzene-Pyridine_TS_2z+30 geometry: S66a8:49_2z+ reference_value: -2.243 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 50 Benzene ... Ethyne (CH-pi) 1y-30 shortname: 50_Benzene-Ethyne_CH-pi_1y-30 geometry: S66a8:50_1y- reference_value: -2.063 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 50 Benzene ... Ethyne (CH-pi) 1y+30 shortname: 50_Benzene-Ethyne_CH-pi_1y+30 geometry: S66a8:50_1y+ reference_value: -2.065 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 50 Benzene ... Ethyne (CH-pi) 1z-30 shortname: 50_Benzene-Ethyne_CH-pi_1z-30 geometry: S66a8:50_1z- reference_value: -2.057 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 50 Benzene ... Ethyne (CH-pi) 1z+30 shortname: 50_Benzene-Ethyne_CH-pi_1z+30 geometry: S66a8:50_1z+ reference_value: -2.059 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 50 Benzene ... Ethyne (CH-pi) 2y-30 shortname: 50_Benzene-Ethyne_CH-pi_2y-30 geometry: S66a8:50_2y- reference_value: -2.705 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 50 Benzene ... Ethyne (CH-pi) 2y+30 shortname: 50_Benzene-Ethyne_CH-pi_2y+30 geometry: S66a8:50_2y+ reference_value: -2.711 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 50 Benzene ... Ethyne (CH-pi) 2z-30 shortname: 50_Benzene-Ethyne_CH-pi_2z-30 geometry: S66a8:50_2z- reference_value: -2.710 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 50 Benzene ... Ethyne (CH-pi) 2z+30 shortname: 50_Benzene-Ethyne_CH-pi_2z+30 geometry: S66a8:50_2z+ reference_value: -2.706 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 51 Ethyne ... Ethyne (TS) 1y-30 shortname: 51_Ethyne-Ethyne_TS_1y-30 geometry: S66a8:51_1y- reference_value: -1.523 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 51 Ethyne ... Ethyne (TS) 1y+30 shortname: 51_Ethyne-Ethyne_TS_1y+30 geometry: S66a8:51_1y+ reference_value: -1.523 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 51 Ethyne ... Ethyne (TS) 1z-30 shortname: 51_Ethyne-Ethyne_TS_1z-30 geometry: S66a8:51_1z- reference_value: -1.042 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 51 Ethyne ... Ethyne (TS) 1z+30 shortname: 51_Ethyne-Ethyne_TS_1z+30 geometry: S66a8:51_1z+ reference_value: -1.043 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 51 Ethyne ... Ethyne (TS) 2y-30 shortname: 51_Ethyne-Ethyne_TS_2y-30 geometry: S66a8:51_2y- reference_value: -1.326 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 51 Ethyne ... Ethyne (TS) 2y+30 shortname: 51_Ethyne-Ethyne_TS_2y+30 geometry: S66a8:51_2y+ reference_value: -1.331 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 51 Ethyne ... Ethyne (TS) 2z-30 shortname: 51_Ethyne-Ethyne_TS_2z-30 geometry: S66a8:51_2z- reference_value: -1.373 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 51 Ethyne ... Ethyne (TS) 2z+30 shortname: 51_Ethyne-Ethyne_TS_2z+30 geometry: S66a8:51_2z+ reference_value: -1.373 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 52 Benzene ... AcOH (OH-pi) 1y-30 shortname: 52_Benzene-AcOH_OH-pi_1y-30 geometry: S66a8:52_1y- reference_value: -3.880 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 52 Benzene ... AcOH (OH-pi) 1y+30 shortname: 52_Benzene-AcOH_OH-pi_1y+30 geometry: S66a8:52_1y+ reference_value: -3.921 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 52 Benzene ... AcOH (OH-pi) 1z-30 shortname: 52_Benzene-AcOH_OH-pi_1z-30 geometry: S66a8:52_1z- reference_value: -3.576 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 52 Benzene ... AcOH (OH-pi) 1z+30 shortname: 52_Benzene-AcOH_OH-pi_1z+30 geometry: S66a8:52_1z+ reference_value: -4.150 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 52 Benzene ... AcOH (OH-pi) 2y-30 shortname: 52_Benzene-AcOH_OH-pi_2y-30 geometry: S66a8:52_2y- reference_value: -4.164 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 52 Benzene ... AcOH (OH-pi) 2y+30 shortname: 52_Benzene-AcOH_OH-pi_2y+30 geometry: S66a8:52_2y+ reference_value: -4.265 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 52 Benzene ... AcOH (OH-pi) 2z-30 shortname: 52_Benzene-AcOH_OH-pi_2z-30 geometry: S66a8:52_2z- reference_value: -2.105 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 52 Benzene ... AcOH (OH-pi) 2z+30 shortname: 52_Benzene-AcOH_OH-pi_2z+30 geometry: S66a8:52_2z+ reference_value: -2.647 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 53 Benzene ... AcNH2 (NH-pi) 1y-30 shortname: 53_Benzene-AcNH2_NH-pi_1y-30 geometry: S66a8:53_1y- reference_value: -3.732 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 53 Benzene ... AcNH2 (NH-pi) 1y+30 shortname: 53_Benzene-AcNH2_NH-pi_1y+30 geometry: S66a8:53_1y+ reference_value: -3.744 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 53 Benzene ... AcNH2 (NH-pi) 1z-30 shortname: 53_Benzene-AcNH2_NH-pi_1z-30 geometry: S66a8:53_1z- reference_value: -4.381 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 53 Benzene ... AcNH2 (NH-pi) 1z+30 shortname: 53_Benzene-AcNH2_NH-pi_1z+30 geometry: S66a8:53_1z+ reference_value: -3.686 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 53 Benzene ... AcNH2 (NH-pi) 2y-30 shortname: 53_Benzene-AcNH2_NH-pi_2y-30 geometry: S66a8:53_2y- reference_value: -4.001 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 53 Benzene ... AcNH2 (NH-pi) 2y+30 shortname: 53_Benzene-AcNH2_NH-pi_2y+30 geometry: S66a8:53_2y+ reference_value: -4.002 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 53 Benzene ... AcNH2 (NH-pi) 2z-30 shortname: 53_Benzene-AcNH2_NH-pi_2z-30 geometry: S66a8:53_2z- reference_value: -2.154 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 53 Benzene ... AcNH2 (NH-pi) 2z+30 shortname: 53_Benzene-AcNH2_NH-pi_2z+30 geometry: S66a8:53_2z+ reference_value: -3.465 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 54 Benzene ... Water (OH-pi) 1y-30 shortname: 54_Benzene-Water_OH-pi_1y-30 geometry: S66a8:54_1y- reference_value: -2.647 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 54 Benzene ... Water (OH-pi) 1y+30 shortname: 54_Benzene-Water_OH-pi_1y+30 geometry: S66a8:54_1y+ reference_value: -2.647 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 54 Benzene ... Water (OH-pi) 1z-30 shortname: 54_Benzene-Water_OH-pi_1z-30 geometry: S66a8:54_1z- reference_value: -2.405 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 54 Benzene ... Water (OH-pi) 1z+30 shortname: 54_Benzene-Water_OH-pi_1z+30 geometry: S66a8:54_1z+ reference_value: -2.632 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 54 Benzene ... Water (OH-pi) 2y-30 shortname: 54_Benzene-Water_OH-pi_2y-30 geometry: S66a8:54_2y- reference_value: -2.805 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 54 Benzene ... Water (OH-pi) 2y+30 shortname: 54_Benzene-Water_OH-pi_2y+30 geometry: S66a8:54_2y+ reference_value: -2.805 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 54 Benzene ... Water (OH-pi) 2z-30 shortname: 54_Benzene-Water_OH-pi_2z-30 geometry: S66a8:54_2z- reference_value: -2.961 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 54 Benzene ... Water (OH-pi) 2z+30 shortname: 54_Benzene-Water_OH-pi_2z+30 geometry: S66a8:54_2z+ reference_value: -3.132 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 55 Benzene ... MeOH (OH-pi) 1y-30 shortname: 55_Benzene-MeOH_OH-pi_1y-30 geometry: S66a8:55_1y- reference_value: -3.456 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 55 Benzene ... MeOH (OH-pi) 1y+30 shortname: 55_Benzene-MeOH_OH-pi_1y+30 geometry: S66a8:55_1y+ reference_value: -3.456 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 55 Benzene ... MeOH (OH-pi) 1z-30 shortname: 55_Benzene-MeOH_OH-pi_1z-30 geometry: S66a8:55_1z- reference_value: -3.287 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 55 Benzene ... MeOH (OH-pi) 1z+30 shortname: 55_Benzene-MeOH_OH-pi_1z+30 geometry: S66a8:55_1z+ reference_value: -3.056 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 55 Benzene ... MeOH (OH-pi) 2y-30 shortname: 55_Benzene-MeOH_OH-pi_2y-30 geometry: S66a8:55_2y- reference_value: -3.473 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 55 Benzene ... MeOH (OH-pi) 2y+30 shortname: 55_Benzene-MeOH_OH-pi_2y+30 geometry: S66a8:55_2y+ reference_value: -3.514 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 55 Benzene ... MeOH (OH-pi) 2z-30 shortname: 55_Benzene-MeOH_OH-pi_2z-30 geometry: S66a8:55_2z- reference_value: -2.616 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 55 Benzene ... MeOH (OH-pi) 2z+30 shortname: 55_Benzene-MeOH_OH-pi_2z+30 geometry: S66a8:55_2z+ reference_value: -3.311 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 56 Benzene ... MeNH2 (NH-pi) 1y-30 shortname: 56_Benzene-MeNH2_NH-pi_1y-30 geometry: S66a8:56_1y- reference_value: -2.499 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 56 Benzene ... MeNH2 (NH-pi) 1y+30 shortname: 56_Benzene-MeNH2_NH-pi_1y+30 geometry: S66a8:56_1y+ reference_value: -2.312 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 56 Benzene ... MeNH2 (NH-pi) 1z-30 shortname: 56_Benzene-MeNH2_NH-pi_1z-30 geometry: S66a8:56_1z- reference_value: -2.223 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 56 Benzene ... MeNH2 (NH-pi) 1z+30 shortname: 56_Benzene-MeNH2_NH-pi_1z+30 geometry: S66a8:56_1z+ reference_value: -2.333 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 56 Benzene ... MeNH2 (NH-pi) 2y-30 shortname: 56_Benzene-MeNH2_NH-pi_2y-30 geometry: S66a8:56_2y- reference_value: -2.405 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 56 Benzene ... MeNH2 (NH-pi) 2y+30 shortname: 56_Benzene-MeNH2_NH-pi_2y+30 geometry: S66a8:56_2y+ reference_value: -2.959 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 56 Benzene ... MeNH2 (NH-pi) 2z-30 shortname: 56_Benzene-MeNH2_NH-pi_2z-30 geometry: S66a8:56_2z- reference_value: -2.386 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 56 Benzene ... MeNH2 (NH-pi) 2z+30 shortname: 56_Benzene-MeNH2_NH-pi_2z+30 geometry: S66a8:56_2z+ reference_value: -1.911 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 57 Benzene ... Peptide (NH-pi) 1y-30 shortname: 57_Benzene-Peptide_NH-pi_1y-30 geometry: S66a8:57_1y- reference_value: -4.084 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 57 Benzene ... Peptide (NH-pi) 1y+30 shortname: 57_Benzene-Peptide_NH-pi_1y+30 geometry: S66a8:57_1y+ reference_value: -4.078 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 57 Benzene ... Peptide (NH-pi) 1z-30 shortname: 57_Benzene-Peptide_NH-pi_1z-30 geometry: S66a8:57_1z- reference_value: -3.849 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 57 Benzene ... Peptide (NH-pi) 1z+30 shortname: 57_Benzene-Peptide_NH-pi_1z+30 geometry: S66a8:57_1z+ reference_value: -3.758 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 57 Benzene ... Peptide (NH-pi) 2y-30 shortname: 57_Benzene-Peptide_NH-pi_2y-30 geometry: S66a8:57_2y- reference_value: -4.918 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 57 Benzene ... Peptide (NH-pi) 2y+30 shortname: 57_Benzene-Peptide_NH-pi_2y+30 geometry: S66a8:57_2y+ reference_value: -4.594 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 57 Benzene ... Peptide (NH-pi) 2z-30 shortname: 57_Benzene-Peptide_NH-pi_2z-30 geometry: S66a8:57_2z- reference_value: -3.125 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 57 Benzene ... Peptide (NH-pi) 2z+30 shortname: 57_Benzene-Peptide_NH-pi_2z+30 geometry: S66a8:57_2z+ reference_value: -3.191 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 58 Pyridine ... Pyridine (CH-N) 1y-30 shortname: 58_Pyridine-Pyridine_CH-N_1y-30 geometry: S66a8:58_1y- reference_value: -3.804 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 58 Pyridine ... Pyridine (CH-N) 1y+30 shortname: 58_Pyridine-Pyridine_CH-N_1y+30 geometry: S66a8:58_1y+ reference_value: -3.786 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 58 Pyridine ... Pyridine (CH-N) 1z-30 shortname: 58_Pyridine-Pyridine_CH-N_1z-30 geometry: S66a8:58_1z- reference_value: -2.835 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 58 Pyridine ... Pyridine (CH-N) 1z+30 shortname: 58_Pyridine-Pyridine_CH-N_1z+30 geometry: S66a8:58_1z+ reference_value: -2.875 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 58 Pyridine ... Pyridine (CH-N) 2y-30 shortname: 58_Pyridine-Pyridine_CH-N_2y-30 geometry: S66a8:58_2y- reference_value: -3.793 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 58 Pyridine ... Pyridine (CH-N) 2y+30 shortname: 58_Pyridine-Pyridine_CH-N_2y+30 geometry: S66a8:58_2y+ reference_value: -3.777 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 58 Pyridine ... Pyridine (CH-N) 2z-30 shortname: 58_Pyridine-Pyridine_CH-N_2z-30 geometry: S66a8:58_2z- reference_value: -2.627 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 58 Pyridine ... Pyridine (CH-N) 2z+30 shortname: 58_Pyridine-Pyridine_CH-N_2z+30 geometry: S66a8:58_2z+ reference_value: -2.616 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 59 Ethyne ... Water (CH-O) 1y-30 shortname: 59_Ethyne-Water_CH-O_1y-30 geometry: S66a8:59_1y- reference_value: -2.444 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 59 Ethyne ... Water (CH-O) 1y+30 shortname: 59_Ethyne-Water_CH-O_1y+30 geometry: S66a8:59_1y+ reference_value: -2.436 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 59 Ethyne ... Water (CH-O) 1z-30 shortname: 59_Ethyne-Water_CH-O_1z-30 geometry: S66a8:59_1z- reference_value: -2.484 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 59 Ethyne ... Water (CH-O) 1z+30 shortname: 59_Ethyne-Water_CH-O_1z+30 geometry: S66a8:59_1z+ reference_value: -2.483 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 59 Ethyne ... Water (CH-O) 2y-30 shortname: 59_Ethyne-Water_CH-O_2y-30 geometry: S66a8:59_2y- reference_value: -2.784 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 59 Ethyne ... Water (CH-O) 2y+30 shortname: 59_Ethyne-Water_CH-O_2y+30 geometry: S66a8:59_2y+ reference_value: -2.834 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 59 Ethyne ... Water (CH-O) 2z-30 shortname: 59_Ethyne-Water_CH-O_2z-30 geometry: S66a8:59_2z- reference_value: -2.405 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 59 Ethyne ... Water (CH-O) 2z+30 shortname: 59_Ethyne-Water_CH-O_2z+30 geometry: S66a8:59_2z+ reference_value: -2.390 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 60 Ethyne ... AcOH (OH-pi) 1y-30 shortname: 60_Ethyne-AcOH_OH-pi_1y-30 geometry: S66a8:60_1y- reference_value: -4.814 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 60 Ethyne ... AcOH (OH-pi) 1y+30 shortname: 60_Ethyne-AcOH_OH-pi_1y+30 geometry: S66a8:60_1y+ reference_value: -4.814 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 60 Ethyne ... AcOH (OH-pi) 1z-30 shortname: 60_Ethyne-AcOH_OH-pi_1z-30 geometry: S66a8:60_1z- reference_value: -3.080 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 60 Ethyne ... AcOH (OH-pi) 1z+30 shortname: 60_Ethyne-AcOH_OH-pi_1z+30 geometry: S66a8:60_1z+ reference_value: -3.861 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 60 Ethyne ... AcOH (OH-pi) 2y-30 shortname: 60_Ethyne-AcOH_OH-pi_2y-30 geometry: S66a8:60_2y- reference_value: -4.336 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 60 Ethyne ... AcOH (OH-pi) 2y+30 shortname: 60_Ethyne-AcOH_OH-pi_2y+30 geometry: S66a8:60_2y+ reference_value: -4.343 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 60 Ethyne ... AcOH (OH-pi) 2z-30 shortname: 60_Ethyne-AcOH_OH-pi_2z-30 geometry: S66a8:60_2z- reference_value: -2.565 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 60 Ethyne ... AcOH (OH-pi) 2z+30 shortname: 60_Ethyne-AcOH_OH-pi_2z+30 geometry: S66a8:60_2z+ reference_value: -3.383 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 61 Pentane ... AcOH 1y-30 shortname: 61_Pentane-AcOH_1y-30 geometry: S66a8:61_1y- reference_value: -1.516 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 61 Pentane ... AcOH 1y+30 shortname: 61_Pentane-AcOH_1y+30 geometry: S66a8:61_1y+ reference_value: -1.444 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 61 Pentane ... AcOH 1z-30 shortname: 61_Pentane-AcOH_1z-30 geometry: S66a8:61_1z- reference_value: -1.759 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 61 Pentane ... AcOH 1z+30 shortname: 61_Pentane-AcOH_1z+30 geometry: S66a8:61_1z+ reference_value: -1.641 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 61 Pentane ... AcOH 2y-30 shortname: 61_Pentane-AcOH_2y-30 geometry: S66a8:61_2y- reference_value: -1.705 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 61 Pentane ... AcOH 2y+30 shortname: 61_Pentane-AcOH_2y+30 geometry: S66a8:61_2y+ reference_value: -2.373 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 61 Pentane ... AcOH 2z-30 shortname: 61_Pentane-AcOH_2z-30 geometry: S66a8:61_2z- reference_value: -2.261 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 61 Pentane ... AcOH 2z+30 shortname: 61_Pentane-AcOH_2z+30 geometry: S66a8:61_2z+ reference_value: -2.114 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 62 Pentane ... AcNH2 1y-30 shortname: 62_Pentane-AcNH2_1y-30 geometry: S66a8:62_1y- reference_value: -1.820 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 62 Pentane ... AcNH2 1y+30 shortname: 62_Pentane-AcNH2_1y+30 geometry: S66a8:62_1y+ reference_value: -1.494 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 62 Pentane ... AcNH2 1z-30 shortname: 62_Pentane-AcNH2_1z-30 geometry: S66a8:62_1z- reference_value: -2.198 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 62 Pentane ... AcNH2 1z+30 shortname: 62_Pentane-AcNH2_1z+30 geometry: S66a8:62_1z+ reference_value: -2.168 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 62 Pentane ... AcNH2 2y-30 shortname: 62_Pentane-AcNH2_2y-30 geometry: S66a8:62_2y- reference_value: -2.579 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 62 Pentane ... AcNH2 2y+30 shortname: 62_Pentane-AcNH2_2y+30 geometry: S66a8:62_2y+ reference_value: -2.219 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 62 Pentane ... AcNH2 2z-30 shortname: 62_Pentane-AcNH2_2z-30 geometry: S66a8:62_2z- reference_value: -2.532 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 62 Pentane ... AcNH2 2z+30 shortname: 62_Pentane-AcNH2_2z+30 geometry: S66a8:62_2z+ reference_value: -2.654 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 63 Benzene ... AcOH 1y-30 shortname: 63_Benzene-AcOH_1y-30 geometry: S66a8:63_1y- reference_value: -2.917 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 63 Benzene ... AcOH 1y+30 shortname: 63_Benzene-AcOH_1y+30 geometry: S66a8:63_1y+ reference_value: -2.368 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 63 Benzene ... AcOH 1z-30 shortname: 63_Benzene-AcOH_1z-30 geometry: S66a8:63_1z- reference_value: -2.891 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 63 Benzene ... AcOH 1z+30 shortname: 63_Benzene-AcOH_1z+30 geometry: S66a8:63_1z+ reference_value: -2.198 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 63 Benzene ... AcOH 2y-30 shortname: 63_Benzene-AcOH_2y-30 geometry: S66a8:63_2y- reference_value: -2.356 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 63 Benzene ... AcOH 2y+30 shortname: 63_Benzene-AcOH_2y+30 geometry: S66a8:63_2y+ reference_value: -3.034 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 63 Benzene ... AcOH 2z-30 shortname: 63_Benzene-AcOH_2z-30 geometry: S66a8:63_2z- reference_value: -2.841 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 63 Benzene ... AcOH 2z+30 shortname: 63_Benzene-AcOH_2z+30 geometry: S66a8:63_2z+ reference_value: -2.148 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 64 Peptide ... Ethene 1y-30 shortname: 64_Peptide-Ethene_1y-30 geometry: S66a8:64_1y- reference_value: -2.165 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 64 Peptide ... Ethene 1y+30 shortname: 64_Peptide-Ethene_1y+30 geometry: S66a8:64_1y+ reference_value: -1.890 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 64 Peptide ... Ethene 1z-30 shortname: 64_Peptide-Ethene_1z-30 geometry: S66a8:64_1z- reference_value: -1.325 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 64 Peptide ... Ethene 1z+30 shortname: 64_Peptide-Ethene_1z+30 geometry: S66a8:64_1z+ reference_value: -1.979 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 64 Peptide ... Ethene 2y-30 shortname: 64_Peptide-Ethene_2y-30 geometry: S66a8:64_2y- reference_value: -1.985 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 64 Peptide ... Ethene 2y+30 shortname: 64_Peptide-Ethene_2y+30 geometry: S66a8:64_2y+ reference_value: -2.293 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 64 Peptide ... Ethene 2z-30 shortname: 64_Peptide-Ethene_2z-30 geometry: S66a8:64_2z- reference_value: -2.493 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 64 Peptide ... Ethene 2z+30 shortname: 64_Peptide-Ethene_2z+30 geometry: S66a8:64_2z+ reference_value: -1.816 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 65 Pyridine ... Ethyne 1y-30 shortname: 65_Pyridine-Ethyne_1y-30 geometry: S66a8:65_1y- reference_value: -3.675 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 65 Pyridine ... Ethyne 1y+30 shortname: 65_Pyridine-Ethyne_1y+30 geometry: S66a8:65_1y+ reference_value: -3.610 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 65 Pyridine ... Ethyne 1z-30 shortname: 65_Pyridine-Ethyne_1z-30 geometry: S66a8:65_1z- reference_value: -3.509 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 65 Pyridine ... Ethyne 1z+30 shortname: 65_Pyridine-Ethyne_1z+30 geometry: S66a8:65_1z+ reference_value: -3.532 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 65 Pyridine ... Ethyne 2y-30 shortname: 65_Pyridine-Ethyne_2y-30 geometry: S66a8:65_2y- reference_value: -3.373 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 65 Pyridine ... Ethyne 2y+30 shortname: 65_Pyridine-Ethyne_2y+30 geometry: S66a8:65_2y+ reference_value: -3.313 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 65 Pyridine ... Ethyne 2z-30 shortname: 65_Pyridine-Ethyne_2z-30 geometry: S66a8:65_2z- reference_value: -3.423 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 65 Pyridine ... Ethyne 2z+30 shortname: 65_Pyridine-Ethyne_2z+30 geometry: S66a8:65_2z+ reference_value: -3.442 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 66 MeNH2 ... Pyridine 1y-30 shortname: 66_MeNH2-Pyridine_1y-30 geometry: S66a8:66_1y- reference_value: -3.257 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 66 MeNH2 ... Pyridine 1y+30 shortname: 66_MeNH2-Pyridine_1y+30 geometry: S66a8:66_1y+ reference_value: -2.607 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 66 MeNH2 ... Pyridine 1z-30 shortname: 66_MeNH2-Pyridine_1z-30 geometry: S66a8:66_1z- reference_value: -3.456 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 66 MeNH2 ... Pyridine 1z+30 shortname: 66_MeNH2-Pyridine_1z+30 geometry: S66a8:66_1z+ reference_value: -3.545 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 66 MeNH2 ... Pyridine 2y-30 shortname: 66_MeNH2-Pyridine_2y-30 geometry: S66a8:66_2y- reference_value: -3.898 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 66 MeNH2 ... Pyridine 2y+30 shortname: 66_MeNH2-Pyridine_2y+30 geometry: S66a8:66_2y+ reference_value: -2.729 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 66 MeNH2 ... Pyridine 2z-30 shortname: 66_MeNH2-Pyridine_2z-30 geometry: S66a8:66_2z- reference_value: -2.564 group: others tags: "other" - !ruby/object:ProtocolDataset::DataSetItem name: 66 MeNH2 ... Pyridine 2z+30 shortname: 66_MeNH2-Pyridine_2z+30 geometry: S66a8:67_2z+ reference_value: -3.116 group: others tags: "other"