--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Reference method #=============================================================================== # See the paper #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: GMTKN_G21EA references: "10.1063/1.460205": "Curtiss, L. A..; Raghavachari, K.; Trucks G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221-7230." text: "adiabatic electron affinities" method_energy: "back-corrected experimental values" global_setup: job: reaction reaction_print: [] calculation: geometry_setup_from_file: yes #=============================================================================== # Items #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: "1" shortname: "1" geometry: "gmtkn_G21EA:EA_c" reference_value: 29.2 setup: reaction_formula: "1 g_EA_c- -> 1 g_EA_c" reaction_geometries: g_EA_c: gmtkn_G21EA:EA_c g_EA_c-: gmtkn_G21EA:EA_c- tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "2" shortname: "2" geometry: "gmtkn_G21EA:EA_o" reference_value: 33.7 setup: reaction_formula: "1 g_EA_o- -> 1 g_EA_o" reaction_geometries: g_EA_o: gmtkn_G21EA:EA_o g_EA_o-: gmtkn_G21EA:EA_o- tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "3" shortname: "3" geometry: "gmtkn_G21EA:EA_f" reference_value: 78.4 setup: reaction_formula: "1 g_EA_f- -> 1 g_EA_f" reaction_geometries: g_EA_f: gmtkn_G21EA:EA_f g_EA_f-: gmtkn_G21EA:EA_f- tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "4" shortname: "4" geometry: "gmtkn_G21EA:EA_si" reference_value: 32.1 setup: reaction_formula: "1 g_EA_si- -> 1 g_EA_si" reaction_geometries: g_EA_si: gmtkn_G21EA:EA_si g_EA_si-: gmtkn_G21EA:EA_si- tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "5" shortname: "5" geometry: "gmtkn_G21EA:EA_p" reference_value: 17.3 setup: reaction_formula: "1 g_EA_p- -> 1 g_EA_p" reaction_geometries: g_EA_p: gmtkn_G21EA:EA_p g_EA_p-: gmtkn_G21EA:EA_p- tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "6" shortname: "6" geometry: "gmtkn_G21EA:EA_s" reference_value: 48.0 setup: reaction_formula: "1 g_EA_s- -> 1 g_EA_s" reaction_geometries: g_EA_s: gmtkn_G21EA:EA_s g_EA_s-: gmtkn_G21EA:EA_s- tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "7" shortname: "7" geometry: "gmtkn_G21EA:EA_cl" reference_value: 83.5 setup: reaction_formula: "1 g_EA_cl- -> 1 g_EA_cl" reaction_geometries: g_EA_cl: gmtkn_G21EA:EA_cl g_EA_cl-: gmtkn_G21EA:EA_cl- tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "8" shortname: "8" geometry: "gmtkn_G21EA:EA_8n" reference_value: 27.9 setup: reaction_formula: "1 g_EA_8 -> 1 g_EA_8n" reaction_geometries: g_EA_8n: gmtkn_G21EA:EA_8n g_EA_8: gmtkn_G21EA:EA_8 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "9" shortname: "9" geometry: "gmtkn_G21EA:EA_9n" reference_value: 13.4 setup: reaction_formula: "1 g_EA_9 -> 1 g_EA_9n" reaction_geometries: g_EA_9n: gmtkn_G21EA:EA_9n g_EA_9: gmtkn_G21EA:EA_9 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "10" shortname: "10" geometry: "gmtkn_G21EA:EA_10n" reference_value: 1.2 setup: reaction_formula: "1 g_EA_10 -> 1 g_EA_10n" reaction_geometries: g_EA_10n: gmtkn_G21EA:EA_10n g_EA_10: gmtkn_G21EA:EA_10 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "11" shortname: "11" geometry: "gmtkn_G21EA:EA_11n" reference_value: 8.3 setup: reaction_formula: "1 g_EA_11 -> 1 g_EA_11n" reaction_geometries: g_EA_11n: gmtkn_G21EA:EA_11n g_EA_11: gmtkn_G21EA:EA_11 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "12" shortname: "12" geometry: "gmtkn_G21EA:EA_12n" reference_value: 16.8 setup: reaction_formula: "1 g_EA_12 -> 1 g_EA_12n" reaction_geometries: g_EA_12n: gmtkn_G21EA:EA_12n g_EA_12: gmtkn_G21EA:EA_12 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "13" shortname: "13" geometry: "gmtkn_G21EA:EA_13n" reference_value: 41.7 setup: reaction_formula: "1 g_EA_13 -> 1 g_EA_13n" reaction_geometries: g_EA_13n: gmtkn_G21EA:EA_13n g_EA_13: gmtkn_G21EA:EA_13 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "14" shortname: "14" geometry: "gmtkn_G21EA:EA_14n" reference_value: 29.3 setup: reaction_formula: "1 g_EA_14 -> 1 g_EA_14n" reaction_geometries: g_EA_14n: gmtkn_G21EA:EA_14n g_EA_14: gmtkn_G21EA:EA_14 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "15" shortname: "15" geometry: "gmtkn_G21EA:EA_15n" reference_value: 25.1 setup: reaction_formula: "1 g_EA_15 -> 1 g_EA_15n" reaction_geometries: g_EA_15n: gmtkn_G21EA:EA_15n g_EA_15: gmtkn_G21EA:EA_15 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "16" shortname: "16" geometry: "gmtkn_G21EA:EA_16n" reference_value: 31.4 setup: reaction_formula: "1 g_EA_16 -> 1 g_EA_16n" reaction_geometries: g_EA_16n: gmtkn_G21EA:EA_16n g_EA_16: gmtkn_G21EA:EA_16 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "17" shortname: "17" geometry: "gmtkn_G21EA:EA_17n" reference_value: 23.5 setup: reaction_formula: "1 g_EA_17 -> 1 g_EA_17n" reaction_geometries: g_EA_17n: gmtkn_G21EA:EA_17n g_EA_17: gmtkn_G21EA:EA_17 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "18" shortname: "18" geometry: "gmtkn_G21EA:EA_18n" reference_value: 28.8 setup: reaction_formula: "1 g_EA_18 -> 1 g_EA_18n" reaction_geometries: g_EA_18n: gmtkn_G21EA:EA_18n g_EA_18: gmtkn_G21EA:EA_18 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "19" shortname: "19" geometry: "gmtkn_G21EA:EA_19n" reference_value: 54.2 setup: reaction_formula: "1 g_EA_19 -> 1 g_EA_19n" reaction_geometries: g_EA_19n: gmtkn_G21EA:EA_19n g_EA_19: gmtkn_G21EA:EA_19 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "20" shortname: "20" geometry: "gmtkn_G21EA:EA_20n" reference_value: 9.5 setup: reaction_formula: "1 g_EA_20 -> 1 g_EA_20n" reaction_geometries: g_EA_20n: gmtkn_G21EA:EA_20n g_EA_20: gmtkn_G21EA:EA_20 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "21" shortname: "21" geometry: "gmtkn_G21EA:EA_21n" reference_value: -0.2 setup: reaction_formula: "1 g_EA_21 -> 1 g_EA_21n" reaction_geometries: g_EA_21n: gmtkn_G21EA:EA_21n g_EA_21: gmtkn_G21EA:EA_21 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "22" shortname: "22" geometry: "gmtkn_G21EA:EA_22n" reference_value: 89.5 setup: reaction_formula: "1 g_EA_22 -> 1 g_EA_22n" reaction_geometries: g_EA_22n: gmtkn_G21EA:EA_22n g_EA_22: gmtkn_G21EA:EA_22 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "23" shortname: "23" geometry: "gmtkn_G21EA:EA_23n" reference_value: 24.9 setup: reaction_formula: "1 g_EA_23 -> 1 g_EA_23n" reaction_geometries: g_EA_23n: gmtkn_G21EA:EA_23n g_EA_23: gmtkn_G21EA:EA_23 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "24" shortname: "24" geometry: "gmtkn_G21EA:EA_24n" reference_value: 38.0 setup: reaction_formula: "1 g_EA_24 -> 1 g_EA_24n" reaction_geometries: g_EA_24n: gmtkn_G21EA:EA_24n g_EA_24: gmtkn_G21EA:EA_24 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "25" shortname: "25" geometry: "gmtkn_G21EA:EA_25n" reference_value: 54.7 setup: reaction_formula: "1 g_EA_25 -> 1 g_EA_25n" reaction_geometries: g_EA_25n: gmtkn_G21EA:EA_25n g_EA_25: gmtkn_G21EA:EA_25 tags: ""