--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: GMTKN55_BHROT27 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: "Barrier heights for rotation around single bonds" method_geometry: "TPSS-D3(BJ)/def2-TZVP" method_energy: "W2-F12" global_setup: job: reaction reaction_print: [] calculation: geometry_setup_from_file: yes #=============================================================================== # Items #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: "1" shortname: "1" geometry: "gmtkn55_BHROT27:ethane_st" reference_value: 2.73 setup: reaction_formula: "1 g_ethane_st -> 1 g_ethane_ecl" reaction_geometries: g_ethane_st: gmtkn55_BHROT27:ethane_st g_ethane_ecl: gmtkn55_BHROT27:ethane_ecl tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "2" shortname: "2" geometry: "gmtkn55_BHROT27:tmethane_60" reference_value: 7.01 setup: reaction_formula: "1 g_tmethane_60 -> 1 g_tmethane_0" reaction_geometries: g_tmethane_60: gmtkn55_BHROT27:tmethane_60 g_tmethane_0: gmtkn55_BHROT27:tmethane_0 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "3" shortname: "3" geometry: "gmtkn55_BHROT27:tmethane_60" reference_value: 3.46 setup: reaction_formula: "1 g_tmethane_60 -> 1 g_tmethane_120" reaction_geometries: g_tmethane_60: gmtkn55_BHROT27:tmethane_60 g_tmethane_120: gmtkn55_BHROT27:tmethane_120 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "4" shortname: "4" geometry: "gmtkn55_BHROT27:tmethane_180" reference_value: 3.72 setup: reaction_formula: "1 g_tmethane_180 -> 1 g_tmethane_120" reaction_geometries: g_tmethane_180: gmtkn55_BHROT27:tmethane_180 g_tmethane_120: gmtkn55_BHROT27:tmethane_120 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "5" shortname: "5" geometry: "gmtkn55_BHROT27:methanol_st" reference_value: 1.01 setup: reaction_formula: "1 g_methanol_st -> 1 g_methanol_ecl" reaction_geometries: g_methanol_st: gmtkn55_BHROT27:methanol_st g_methanol_ecl: gmtkn55_BHROT27:methanol_ecl tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "6" shortname: "6" geometry: "gmtkn55_BHROT27:methylamine_st" reference_value: 2.28 setup: reaction_formula: "1 g_methylamine_st -> 1 g_methylamine_ecl" reaction_geometries: g_methylamine_st: gmtkn55_BHROT27:methylamine_st g_methylamine_ecl: gmtkn55_BHROT27:methylamine_ecl tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "7" shortname: "7" geometry: "gmtkn55_BHROT27:h2o2" reference_value: 1.01 setup: reaction_formula: "1 g_h2o2 -> 1 g_h2o2_trans" reaction_geometries: g_h2o2: gmtkn55_BHROT27:h2o2 g_h2o2_trans: gmtkn55_BHROT27:h2o2_trans tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "8" shortname: "8" geometry: "gmtkn55_BHROT27:h2o2" reference_value: 7.17 setup: reaction_formula: "1 g_h2o2 -> 1 g_h2o2_cis" reaction_geometries: g_h2o2: gmtkn55_BHROT27:h2o2 g_h2o2_cis: gmtkn55_BHROT27:h2o2_cis tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "9" shortname: "9" geometry: "gmtkn55_BHROT27:h2s2" reference_value: 5.79 setup: reaction_formula: "1 g_h2s2 -> 1 g_h2s2_trans" reaction_geometries: g_h2s2: gmtkn55_BHROT27:h2s2 g_h2s2_trans: gmtkn55_BHROT27:h2s2_trans tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "10" shortname: "10" geometry: "gmtkn55_BHROT27:h2s2" reference_value: 8.03 setup: reaction_formula: "1 g_h2s2 -> 1 g_h2s2_cis" reaction_geometries: g_h2s2: gmtkn55_BHROT27:h2s2 g_h2s2_cis: gmtkn55_BHROT27:h2s2_cis tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "11" shortname: "11" geometry: "gmtkn55_BHROT27:n2h4_st1" reference_value: 1.62 setup: reaction_formula: "1 g_n2h4_st1 -> 1 g_n2h4_ecl1" reaction_geometries: g_n2h4_st1: gmtkn55_BHROT27:n2h4_st1 g_n2h4_ecl1: gmtkn55_BHROT27:n2h4_ecl1 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "12" shortname: "12" geometry: "gmtkn55_BHROT27:n2h4_st1" reference_value: 8.41 setup: reaction_formula: "1 g_n2h4_st1 -> 1 g_n2h4_ecl2" reaction_geometries: g_n2h4_st1: gmtkn55_BHROT27:n2h4_st1 g_n2h4_ecl2: gmtkn55_BHROT27:n2h4_ecl2 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "13" shortname: "13" geometry: "gmtkn55_BHROT27:nh2oh_st1" reference_value: 6.91 setup: reaction_formula: "1 g_nh2oh_st1 -> 1 g_nh2oh_ecl" reaction_geometries: g_nh2oh_st1: gmtkn55_BHROT27:nh2oh_st1 g_nh2oh_ecl: gmtkn55_BHROT27:nh2oh_ecl tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "14" shortname: "14" geometry: "gmtkn55_BHROT27:nh2oh_st2" reference_value: 2.68 setup: reaction_formula: "1 g_nh2oh_st2 -> 1 g_nh2oh_ecl" reaction_geometries: g_nh2oh_st2: gmtkn55_BHROT27:nh2oh_st2 g_nh2oh_ecl: gmtkn55_BHROT27:nh2oh_ecl tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "15" shortname: "15" geometry: "gmtkn55_BHROT27:acetamide_RC" reference_value: 17.24 setup: reaction_formula: "1 g_acetamide_RC -> 1 g_acetamide_TS1" reaction_geometries: g_acetamide_RC: gmtkn55_BHROT27:acetamide_RC g_acetamide_TS1: gmtkn55_BHROT27:acetamide_TS1 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "16" shortname: "16" geometry: "gmtkn55_BHROT27:acetamide_RC" reference_value: 14.52 setup: reaction_formula: "1 g_acetamide_RC -> 1 g_acetamide_TS2" reaction_geometries: g_acetamide_RC: gmtkn55_BHROT27:acetamide_RC g_acetamide_TS2: gmtkn55_BHROT27:acetamide_TS2 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "17" shortname: "17" geometry: "gmtkn55_BHROT27:biphenyl" reference_value: 2.10 setup: reaction_formula: "1 g_biphenyl -> 1 g_biphenyl_TS" reaction_geometries: g_biphenyl: gmtkn55_BHROT27:biphenyl g_biphenyl_TS: gmtkn55_BHROT27:biphenyl_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "18" shortname: "18" geometry: "gmtkn55_BHROT27:bifuran_anti" reference_value: 3.89 setup: reaction_formula: "1 g_bifuran_anti -> 1 g_bifuran_TS" reaction_geometries: g_bifuran_anti: gmtkn55_BHROT27:bifuran_anti g_bifuran_TS: gmtkn55_BHROT27:bifuran_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "19" shortname: "19" geometry: "gmtkn55_BHROT27:bifuran_syn" reference_value: 2.09 setup: reaction_formula: "1 g_bifuran_syn -> 1 g_bifuran_TS" reaction_geometries: g_bifuran_syn: gmtkn55_BHROT27:bifuran_syn g_bifuran_TS: gmtkn55_BHROT27:bifuran_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "20" shortname: "20" geometry: "gmtkn55_BHROT27:bithiophene_anti" reference_value: 1.78 setup: reaction_formula: "1 g_bithiophene_anti -> 1 g_bithiophene_TS" reaction_geometries: g_bithiophene_anti: gmtkn55_BHROT27:bithiophene_anti g_bithiophene_TS: gmtkn55_BHROT27:bithiophene_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "21" shortname: "21" geometry: "gmtkn55_BHROT27:bithiophene_syn" reference_value: 1.39 setup: reaction_formula: "1 g_bithiophene_syn -> 1 g_bithiophene_TS" reaction_geometries: g_bithiophene_syn: gmtkn55_BHROT27:bithiophene_syn g_bithiophene_TS: gmtkn55_BHROT27:bithiophene_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "22" shortname: "22" geometry: "gmtkn55_BHROT27:butadiene_strans" reference_value: 6.30 setup: reaction_formula: "1 g_butadiene_strans -> 1 g_butadiene_TS" reaction_geometries: g_butadiene_strans: gmtkn55_BHROT27:butadiene_strans g_butadiene_TS: gmtkn55_BHROT27:butadiene_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "23" shortname: "23" geometry: "gmtkn55_BHROT27:butadiene_scis" reference_value: 3.35 setup: reaction_formula: "1 g_butadiene_scis -> 1 g_butadiene_TS" reaction_geometries: g_butadiene_scis: gmtkn55_BHROT27:butadiene_scis g_butadiene_TS: gmtkn55_BHROT27:butadiene_TS tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "24" shortname: "24" geometry: "gmtkn55_BHROT27:ethylthiourea_180" reference_value: 10.36 setup: reaction_formula: "1 g_ethylthiourea_180 -> 1 g_ethylthiourea_TS1" reaction_geometries: g_ethylthiourea_180: gmtkn55_BHROT27:ethylthiourea_180 g_ethylthiourea_TS1: gmtkn55_BHROT27:ethylthiourea_TS1 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "25" shortname: "25" geometry: "gmtkn55_BHROT27:ethylthiourea_0" reference_value: 10.24 setup: reaction_formula: "1 g_ethylthiourea_0 -> 1 g_ethylthiourea_TS1" reaction_geometries: g_ethylthiourea_0: gmtkn55_BHROT27:ethylthiourea_0 g_ethylthiourea_TS1: gmtkn55_BHROT27:ethylthiourea_TS1 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "26" shortname: "26" geometry: "gmtkn55_BHROT27:ethylthiourea_180" reference_value: 17.20 setup: reaction_formula: "1 g_ethylthiourea_180 -> 1 g_ethylthiourea_TS2" reaction_geometries: g_ethylthiourea_180: gmtkn55_BHROT27:ethylthiourea_180 g_ethylthiourea_TS2: gmtkn55_BHROT27:ethylthiourea_TS2 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "27" shortname: "27" geometry: "gmtkn55_BHROT27:ethylthiourea_0" reference_value: 17.08 setup: reaction_formula: "1 g_ethylthiourea_0 -> 1 g_ethylthiourea_TS2" reaction_geometries: g_ethylthiourea_0: gmtkn55_BHROT27:ethylthiourea_0 g_ethylthiourea_TS2: gmtkn55_BHROT27:ethylthiourea_TS2 tags: ""