--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: GMTKN55_PNICO23 references: "10.1021/jp508270g": " D. Setiawan, E. Kraka, D. Cremer, J. Phys. Chem. A, 2015, 119, 1642-1656." text: "Interaction energies in pnicogen-containing dimers" method_geometry: "wB97X-D/aug-cc-pVTZ" method_energy: "W2-F12, excepth tree systems at W1-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_PNICO23:1" reference_value: 1.43 setup: reaction_formula: "1 g_1 -> 1 g_1a + 1 g_1b" reaction_geometries: g_1: gmtkn55_PNICO23:1 g_1a: gmtkn55_PNICO23:1a g_1b: gmtkn55_PNICO23:1b tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "2" shortname: "2" geometry: "gmtkn55_PNICO23:2" reference_value: 8.02 setup: reaction_formula: "1 g_2 -> 1 g_2a + 1 g_2b" reaction_geometries: g_2: gmtkn55_PNICO23:2 g_2a: gmtkn55_PNICO23:2a g_2b: gmtkn55_PNICO23:2b tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "3" shortname: "3" geometry: "gmtkn55_PNICO23:3" reference_value: 0.64 setup: reaction_formula: "1 g_3 -> 1 g_3a + 1 g_3b" reaction_geometries: g_3: gmtkn55_PNICO23:3 g_3a: gmtkn55_PNICO23:3a g_3b: gmtkn55_PNICO23:3b tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "4" shortname: "4" geometry: "gmtkn55_PNICO23:4" reference_value: 4.26 setup: reaction_formula: "1 g_4 -> 1 g_4a + 1 g_4b" reaction_geometries: g_4: gmtkn55_PNICO23:4 g_4a: gmtkn55_PNICO23:4a g_4b: gmtkn55_PNICO23:4b tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "5" shortname: "5" geometry: "gmtkn55_PNICO23:5" reference_value: 2.86 setup: reaction_formula: "1 g_5 -> 1 g_5a + 1 g_5b" reaction_geometries: g_5: gmtkn55_PNICO23:5 g_5a: gmtkn55_PNICO23:5a g_5b: gmtkn55_PNICO23:5b tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "6" shortname: "6" geometry: "gmtkn55_PNICO23:6" reference_value: 1.32 setup: reaction_formula: "1 g_6 -> 1 g_6a + 1 g_6b" reaction_geometries: g_6: gmtkn55_PNICO23:6 g_6a: gmtkn55_PNICO23:6a g_6b: gmtkn55_PNICO23:6b tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "7" shortname: "7" geometry: "gmtkn55_PNICO23:7" reference_value: 4.29 setup: reaction_formula: "1 g_7 -> 1 g_7a + 1 g_7b" reaction_geometries: g_7: gmtkn55_PNICO23:7 g_7a: gmtkn55_PNICO23:7a g_7b: gmtkn55_PNICO23:7b tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "8" shortname: "8" geometry: "gmtkn55_PNICO23:8" reference_value: 2.63 setup: reaction_formula: "1 g_8 -> 1 g_8a + 1 g_8b" reaction_geometries: g_8: gmtkn55_PNICO23:8 g_8a: gmtkn55_PNICO23:8a g_8b: gmtkn55_PNICO23:8b tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "9" shortname: "9" geometry: "gmtkn55_PNICO23:9" reference_value: 4.91 setup: reaction_formula: "1 g_9 -> 1 g_9a + 1 g_9b" reaction_geometries: g_9: gmtkn55_PNICO23:9 g_9a: gmtkn55_PNICO23:9a g_9b: gmtkn55_PNICO23:9b tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "10" shortname: "10" geometry: "gmtkn55_PNICO23:10" reference_value: 2.21 setup: reaction_formula: "1 g_10 -> 1 g_10a + 1 g_10b" reaction_geometries: g_10: gmtkn55_PNICO23:10 g_10a: gmtkn55_PNICO23:10a g_10b: gmtkn55_PNICO23:10b tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "11" shortname: "11" geometry: "gmtkn55_PNICO23:11" reference_value: 1.40 setup: reaction_formula: "1 g_11 -> 1 g_11a + 1 g_11b" reaction_geometries: g_11: gmtkn55_PNICO23:11 g_11a: gmtkn55_PNICO23:11a g_11b: gmtkn55_PNICO23:11b tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "12" shortname: "12" geometry: "gmtkn55_PNICO23:12" reference_value: 2.62 setup: reaction_formula: "1 g_12 -> 1 g_12a + 1 g_12b" reaction_geometries: g_12: gmtkn55_PNICO23:12 g_12a: gmtkn55_PNICO23:12a g_12b: gmtkn55_PNICO23:12b tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "13" shortname: "13" geometry: "gmtkn55_PNICO23:13" reference_value: 3.98 setup: reaction_formula: "1 g_13 -> 1 g_13a + 1 g_13b" reaction_geometries: g_13: gmtkn55_PNICO23:13 g_13a: gmtkn55_PNICO23:13a g_13b: gmtkn55_PNICO23:13b tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "14" shortname: "14" geometry: "gmtkn55_PNICO23:14" reference_value: 4.10 setup: reaction_formula: "1 g_14 -> 1 g_14a + 1 g_14b" reaction_geometries: g_14: gmtkn55_PNICO23:14 g_14a: gmtkn55_PNICO23:14a g_14b: gmtkn55_PNICO23:14b tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "15" shortname: "15" geometry: "gmtkn55_PNICO23:15" reference_value: 4.34 setup: reaction_formula: "1 g_15 -> 1 g_15a + 1 g_15b" reaction_geometries: g_15: gmtkn55_PNICO23:15 g_15a: gmtkn55_PNICO23:15a g_15b: gmtkn55_PNICO23:15b tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "16" shortname: "16" geometry: "gmtkn55_PNICO23:16" reference_value: 1.78 setup: reaction_formula: "1 g_16 -> 1 g_16a + 1 g_16b" reaction_geometries: g_16: gmtkn55_PNICO23:16 g_16a: gmtkn55_PNICO23:16a g_16b: gmtkn55_PNICO23:16b tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "17" shortname: "17" geometry: "gmtkn55_PNICO23:17" reference_value: 7.10 setup: reaction_formula: "1 g_17 -> 1 g_17a + 1 g_17b" reaction_geometries: g_17: gmtkn55_PNICO23:17 g_17a: gmtkn55_PNICO23:17a g_17b: gmtkn55_PNICO23:17b tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "18" shortname: "18" geometry: "gmtkn55_PNICO23:18" reference_value: 2.35 setup: reaction_formula: "1 g_18 -> 1 g_18a + 1 g_18b" reaction_geometries: g_18: gmtkn55_PNICO23:18 g_18a: gmtkn55_PNICO23:18a g_18b: gmtkn55_PNICO23:18b tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "19" shortname: "19" geometry: "gmtkn55_PNICO23:19" reference_value: 5.95 setup: reaction_formula: "1 g_19 -> 1 g_19a + 1 g_19b" reaction_geometries: g_19: gmtkn55_PNICO23:19 g_19a: gmtkn55_PNICO23:19a g_19b: gmtkn55_PNICO23:19b tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "20" shortname: "20" geometry: "gmtkn55_PNICO23:20" reference_value: 8.18 setup: reaction_formula: "1 g_20 -> 1 g_20a + 1 g_20b" reaction_geometries: g_20: gmtkn55_PNICO23:20 g_20a: gmtkn55_PNICO23:20a g_20b: gmtkn55_PNICO23:20b tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "21" shortname: "21" geometry: "gmtkn55_PNICO23:21" reference_value: 4.92 setup: reaction_formula: "1 g_21 -> 1 g_21a + 1 g_21b" reaction_geometries: g_21: gmtkn55_PNICO23:21 g_21a: gmtkn55_PNICO23:21a g_21b: gmtkn55_PNICO23:21b tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "22" shortname: "22" geometry: "gmtkn55_PNICO23:22" reference_value: 8.03 setup: reaction_formula: "1 g_22 -> 1 g_22a + 1 g_22b" reaction_geometries: g_22: gmtkn55_PNICO23:22 g_22a: gmtkn55_PNICO23:22a g_22b: gmtkn55_PNICO23:22b tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "23" shortname: "23" geometry: "gmtkn55_PNICO23:23" reference_value: 10.97 setup: reaction_formula: "1 g_23 -> 1 g_23a + 1 g_23b" reaction_geometries: g_23: gmtkn55_PNICO23:23 g_23a: gmtkn55_PNICO23:23a g_23b: gmtkn55_PNICO23:23b tags: ""