--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Reference method #=============================================================================== # See the paper #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: GMTKN_ACONF references: "10.1021/jp903640h": "Gruzman, D.; Karton, A.; Martin J. M. L. J. Phys. Chem. A 2009, 113, 11974-11983" text: "relative energies of alkane conformers" global_setup: job: reaction reaction_print: [] calculation: geometry_setup_from_file: yes #=============================================================================== # Items #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: "1" shortname: "1" geometry: "gmtkn_ACONF:B_T" reference_value: 0.598 setup: reaction_formula: "1 g_B_T -> 1 g_B_G" reaction_geometries: g_B_T: gmtkn_ACONF:B_T g_B_G: gmtkn_ACONF:B_G tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "2" shortname: "2" geometry: "gmtkn_ACONF:P_TT" reference_value: 0.614 setup: reaction_formula: "1 g_P_TT -> 1 g_P_TG" reaction_geometries: g_P_TT: gmtkn_ACONF:P_TT g_P_TG: gmtkn_ACONF:P_TG tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "3" shortname: "3" geometry: "gmtkn_ACONF:P_TT" reference_value: 0.961 setup: reaction_formula: "1 g_P_TT -> 1 g_P_GG" reaction_geometries: g_P_TT: gmtkn_ACONF:P_TT g_P_GG: gmtkn_ACONF:P_GG tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "4" shortname: "4" geometry: "gmtkn_ACONF:P_TT" reference_value: 2.813 setup: reaction_formula: "1 g_P_TT -> 1 g_P_GX" reaction_geometries: g_P_TT: gmtkn_ACONF:P_TT g_P_GX: gmtkn_ACONF:P_GX tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "5" shortname: "5" geometry: "gmtkn_ACONF:H_ttt" reference_value: 0.595 setup: reaction_formula: "1 g_H_ttt -> 1 g_H_gtt" reaction_geometries: g_H_ttt: gmtkn_ACONF:H_ttt g_H_gtt: gmtkn_ACONF:H_gtt tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "6" shortname: "6" geometry: "gmtkn_ACONF:H_ttt" reference_value: 0.604 setup: reaction_formula: "1 g_H_ttt -> 1 g_H_tgt" reaction_geometries: g_H_ttt: gmtkn_ACONF:H_ttt g_H_tgt: gmtkn_ACONF:H_tgt tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "7" shortname: "7" geometry: "gmtkn_ACONF:H_ttt" reference_value: 0.934 setup: reaction_formula: "1 g_H_ttt -> 1 g_H_tgg" reaction_geometries: g_H_ttt: gmtkn_ACONF:H_ttt g_H_tgg: gmtkn_ACONF:H_tgg tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "8" shortname: "8" geometry: "gmtkn_ACONF:H_ttt" reference_value: 1.178 setup: reaction_formula: "1 g_H_ttt -> 1 g_H_gtg" reaction_geometries: g_H_ttt: gmtkn_ACONF:H_ttt g_H_gtg: gmtkn_ACONF:H_gtg tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "9" shortname: "9" geometry: "gmtkn_ACONF:H_ttt" reference_value: 1.302 setup: reaction_formula: "1 g_H_ttt -> 1 g_H_gplustplusg-" reaction_geometries: g_H_ttt: gmtkn_ACONF:H_ttt g_H_gplustplusg-: gmtkn_ACONF:H_g+t+g- tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "10" shortname: "10" geometry: "gmtkn_ACONF:H_ttt" reference_value: 1.250 setup: reaction_formula: "1 g_H_ttt -> 1 g_H_ggg" reaction_geometries: g_H_ttt: gmtkn_ACONF:H_ttt g_H_ggg: gmtkn_ACONF:H_ggg tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "11" shortname: "11" geometry: "gmtkn_ACONF:H_ttt" reference_value: 2.632 setup: reaction_formula: "1 g_H_ttt -> 1 g_H_gplusx-tplus" reaction_geometries: g_H_ttt: gmtkn_ACONF:H_ttt g_H_gplusx-tplus: gmtkn_ACONF:H_g+x-t+ tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "12" shortname: "12" geometry: "gmtkn_ACONF:H_ttt" reference_value: 2.740 setup: reaction_formula: "1 g_H_ttt -> 1 g_H_tplusgplusx-" reaction_geometries: g_H_ttt: gmtkn_ACONF:H_ttt g_H_tplusgplusx-: gmtkn_ACONF:H_t+g+x- tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "13" shortname: "13" geometry: "gmtkn_ACONF:H_ttt" reference_value: 3.283 setup: reaction_formula: "1 g_H_ttt -> 1 g_H_gplusx-g-" reaction_geometries: g_H_ttt: gmtkn_ACONF:H_ttt g_H_gplusx-g-: gmtkn_ACONF:H_g+x-g- tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "14" shortname: "14" geometry: "gmtkn_ACONF:H_ttt" reference_value: 3.083 setup: reaction_formula: "1 g_H_ttt -> 1 g_H_xplusg-g-" reaction_geometries: g_H_ttt: gmtkn_ACONF:H_ttt g_H_xplusg-g-: gmtkn_ACONF:H_x+g-g- tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "15" shortname: "15" geometry: "gmtkn_ACONF:H_ttt" reference_value: 4.925 setup: reaction_formula: "1 g_H_ttt -> 1 g_H_xplusg-xplus" reaction_geometries: g_H_ttt: gmtkn_ACONF:H_ttt g_H_xplusg-xplus: gmtkn_ACONF:H_x+g-x+ tags: "" #=============================================================================== # Alternative data #=============================================================================== alternative_reference: "HF/CBS": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Extrapolated from def2-TZVPP and def2-QZVP" references: "10.1039/C0CP02984J": "L. Goerigk, S. Grimme, Phys. Chem. Chem. Phys., 2011, 13, 6670-6688." values: [ 1.15, 1.21, 2.42, 4.3, 1.22, 1.27, 2.53, 2.44, 2.51, 3.74, 4.31, 4.37, 5.53, 5.72, 7.84 ] "MP2/CBS": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Extrapolated from def2-TZVPP and def2-QZVP" references: "10.1039/C0CP02984J": "L. Goerigk, S. Grimme, Phys. Chem. Chem. Phys., 2011, 13, 6670-6688." values: [ 0.56, 0.56, 0.81, 2.83, 0.54, 0.54, 0.76, 1.06, 1.2, 0.97, 2.61, 2.73, 3.21, 2.98, 4.93 ] "SCS-MP2/CBS": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Extrapolated from def2-TZVPP and def2-QZVP" references: "10.1039/C0CP02984J": "L. Goerigk, S. Grimme, Phys. Chem. Chem. Phys., 2011, 13, 6670-6688." values: [ 0.66, 0.67, 1.12, 3.03, 0.65, 0.67, 1.1, 1.3, 1.42, 1.51, 2.86, 2.97, 3.57, 3.44, 5.35 ]