--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: GMTKN55_ADIM6 references: "10.1039/C7CP04913G": "Goerigk, L.; Hansen, A.; Bauer, C.; Ehrlich, S.; Najibi, A.; Grimme, S. Phys. Chem. Chem. Phys. 2017, 19 (48), 32184–32215." text: "Interaction energies of n-alkane dimers" method_geometry: "" method_energy: "W1-F12, for 6 and 7 with TM" global_setup: job: reaction reaction_print: [] calculation: geometry_setup_from_file: yes #=============================================================================== # Items #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: "1" shortname: "1" geometry: "gmtkn55_ADIM6:AM2" reference_value: 1.34 setup: reaction_formula: "1 g_AD2 -> 2 g_AM2" reaction_geometries: g_AM2: gmtkn55_ADIM6:AM2 g_AD2: gmtkn55_ADIM6:AD2 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "2" shortname: "2" geometry: "gmtkn55_ADIM6:AM3" reference_value: 1.99 setup: reaction_formula: "1 g_AD3 -> 2 g_AM3" reaction_geometries: g_AM3: gmtkn55_ADIM6:AM3 g_AD3: gmtkn55_ADIM6:AD3 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "3" shortname: "3" geometry: "gmtkn55_ADIM6:AM4" reference_value: 2.89 setup: reaction_formula: "1 g_AD4 -> 2 g_AM4" reaction_geometries: g_AM4: gmtkn55_ADIM6:AM4 g_AD4: gmtkn55_ADIM6:AD4 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "4" shortname: "4" geometry: "gmtkn55_ADIM6:AM5" reference_value: 3.78 setup: reaction_formula: "1 g_AD5 -> 2 g_AM5" reaction_geometries: g_AM5: gmtkn55_ADIM6:AM5 g_AD5: gmtkn55_ADIM6:AD5 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "5" shortname: "5" geometry: "gmtkn55_ADIM6:AM6" reference_value: 4.60 setup: reaction_formula: "1 g_AD6 -> 2 g_AM6" reaction_geometries: g_AM6: gmtkn55_ADIM6:AM6 g_AD6: gmtkn55_ADIM6:AD6 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "6" shortname: "6" geometry: "gmtkn55_ADIM6:AM7" reference_value: 5.55 setup: reaction_formula: "1 g_AD7 -> 2 g_AM7" reaction_geometries: g_AM7: gmtkn55_ADIM6:AM7 g_AD7: gmtkn55_ADIM6:AD7 tags: ""