--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Reference method #=============================================================================== # See the paper #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: GMTKN_CYCONF references: "10.1021/ct900005c": "Wilke, J. J.; Lind, M. C.; Schaefer III, H. F.; Csaszar, A. G.; Allen, W. D. J. Chem. Theory Comput. 2009, 5, 1511-1523." text: "relative energies of cysteine conformers" method_geometry: "MP2/aug-cc-pV(T+d)Z" method_energy: "Focal point analysis using MP2 extrapolated from basis sets up to aug-cc-pV(5+d)Z, CCSD(T) correction in cc-pVTZ or aug-cc-pVTZ (not clear from the paper)" global_setup: job: reaction reaction_print: [] calculation: geometry_setup_from_file: yes #=============================================================================== # Items #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: "1" shortname: "1" geometry: "gmtkn_CYCONF:1" reference_value: 1.522 setup: reaction_formula: "1 g_1 -> 1 g_2" reaction_geometries: g_1: gmtkn_CYCONF:1 g_2: gmtkn_CYCONF:2 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "2" shortname: "2" geometry: "gmtkn_CYCONF:1" reference_value: 1.609 setup: reaction_formula: "1 g_1 -> 1 g_3" reaction_geometries: g_1: gmtkn_CYCONF:1 g_3: gmtkn_CYCONF:3 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "3" shortname: "3" geometry: "gmtkn_CYCONF:1" reference_value: 1.948 setup: reaction_formula: "1 g_1 -> 1 g_4" reaction_geometries: g_1: gmtkn_CYCONF:1 g_4: gmtkn_CYCONF:4 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "4" shortname: "4" geometry: "gmtkn_CYCONF:1" reference_value: 1.795 setup: reaction_formula: "1 g_1 -> 1 g_5" reaction_geometries: g_1: gmtkn_CYCONF:1 g_5: gmtkn_CYCONF:5 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "5" shortname: "5" geometry: "gmtkn_CYCONF:1" reference_value: 2.098 setup: reaction_formula: "1 g_1 -> 1 g_6" reaction_geometries: g_1: gmtkn_CYCONF:1 g_6: gmtkn_CYCONF:6 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "6" shortname: "6" geometry: "gmtkn_CYCONF:1" reference_value: 1.933 setup: reaction_formula: "1 g_1 -> 1 g_7" reaction_geometries: g_1: gmtkn_CYCONF:1 g_7: gmtkn_CYCONF:7 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "7" shortname: "7" geometry: "gmtkn_CYCONF:1" reference_value: 2.177 setup: reaction_formula: "1 g_1 -> 1 g_8" reaction_geometries: g_1: gmtkn_CYCONF:1 g_8: gmtkn_CYCONF:8 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "8" shortname: "8" geometry: "gmtkn_CYCONF:1" reference_value: 2.359 setup: reaction_formula: "1 g_1 -> 1 g_9" reaction_geometries: g_1: gmtkn_CYCONF:1 g_9: gmtkn_CYCONF:9 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "9" shortname: "9" geometry: "gmtkn_CYCONF:1" reference_value: 2.562 setup: reaction_formula: "1 g_1 -> 1 g_10" reaction_geometries: g_1: gmtkn_CYCONF:1 g_10: gmtkn_CYCONF:10 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "10" shortname: "10" geometry: "gmtkn_CYCONF:1" reference_value: 2.674 setup: reaction_formula: "1 g_1 -> 1 g_11" reaction_geometries: g_1: gmtkn_CYCONF:1 g_11: gmtkn_CYCONF:11 tags: "" #=============================================================================== # Alternative data #=============================================================================== alternative_reference: "MP2/CBS": [1.573, 1.845, 2.008, 2.108, 2.261, 2.216, 2.579, 2.763, 2.894, 2.961, ]