--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: GMTKN55_ALK8 references: "10.1063/1.3382344": "S. Grimme, J. Antony, S. Ehrlich,H. Krieg, J. Chem. Phys., 2010, 132, 154104" text: "Dissociation and other reactions of alkaline compounds" method_geometry: "PBEH-3c" method_energy: "CCSD(T)/CBS, extrapolated from aug-cc-pwCV(T,Q)Z" global_setup: job: reaction reaction_print: [] calculation: geometry_setup_from_file: yes #=============================================================================== # Items #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: "1" shortname: "1" geometry: "gmtkn55_ALK8:li8" reference_value: 86.47 setup: reaction_formula: "1 g_li8 -> 4 g_li2" reaction_geometries: g_li8: gmtkn55_ALK8:li8 g_li2: gmtkn55_ALK8:li2 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "2" shortname: "2" geometry: "gmtkn55_ALK8:na8" reference_value: 53.15 setup: reaction_formula: "1 g_na8 -> 4 g_na2" reaction_geometries: g_na8: gmtkn55_ALK8:na8 g_na2: gmtkn55_ALK8:na2 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "3" shortname: "3" geometry: "gmtkn55_ALK8:li4_me4" reference_value: 131.13 setup: reaction_formula: "1 g_li4_me4 -> 4 g_li_me" reaction_geometries: g_li4_me4: gmtkn55_ALK8:li4_me4 g_li_me: gmtkn55_ALK8:li_me tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "4" shortname: "4" geometry: "gmtkn55_ALK8:li3_me" reference_value: 34.51 setup: reaction_formula: "1 g_li3_me -> 1 g_li_me + 1 g_li2" reaction_geometries: g_li3_me: gmtkn55_ALK8:li3_me g_li_me: gmtkn55_ALK8:li_me g_li2: gmtkn55_ALK8:li2 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "5" shortname: "5" geometry: "gmtkn55_ALK8:li2_ch4" reference_value: 47.42 setup: reaction_formula: "1 g_li2_ch4 -> 1 g_li_me + 1 g_li_h" reaction_geometries: g_li2_ch4: gmtkn55_ALK8:li2_ch4 g_li_me: gmtkn55_ALK8:li_me g_li_h: gmtkn55_ALK8:li_h tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "6" shortname: "6" geometry: "gmtkn55_ALK8:li5_ch" reference_value: 66.28 setup: reaction_formula: "1 g_li5_ch -> 1 g_li4_c + 1 g_li_h" reaction_geometries: g_li5_ch: gmtkn55_ALK8:li5_ch g_li4_c: gmtkn55_ALK8:li4_c g_li_h: gmtkn55_ALK8:li_h tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "7" shortname: "7" geometry: "gmtkn55_ALK8:li2_ch2n_2" reference_value: 56.55 setup: reaction_formula: "1 g_li2_ch2n_2 -> 2 g_li_ch2n" reaction_geometries: g_li2_ch2n_2: gmtkn55_ALK8:li2_ch2n_2 g_li_ch2n: gmtkn55_ALK8:li_ch2n tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "8" shortname: "8" geometry: "gmtkn55_ALK8:na+" reference_value: 25.30 setup: reaction_formula: "1 g_naplus + 1 g_li_na_h2 -> 1 g_liplus + 1 g_na2_h2" reaction_geometries: g_naplus: gmtkn55_ALK8:na+ g_li_na_h2: gmtkn55_ALK8:li_na_h2 g_liplus: gmtkn55_ALK8:li+ g_na2_h2: gmtkn55_ALK8:na2_h2 tags: ""