--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Reference method #=============================================================================== # See the paper #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: GMTKN_HEAVY28 references: "10.1063/1.3382344": "Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H J. Chem. Phys. 2010, 132, 154104." text: "noncovalent interaction energies between heavy element hydrides" global_setup: job: reaction reaction_print: [] calculation: geometry_setup_from_file: yes #=============================================================================== # Items #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: "1" shortname: "1" geometry: "gmtkn_HEAVY28:bih3_2" reference_value: 1.29 setup: reaction_formula: "1 g_bih3_2 -> 2 g_bih3" reaction_geometries: g_bih3_2: gmtkn_HEAVY28:bih3_2 g_bih3: gmtkn_HEAVY28:bih3 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "2" shortname: "2" geometry: "gmtkn_HEAVY28:bih3_h2o" reference_value: 2.42 setup: reaction_formula: "1 g_bih3_h2o -> 1 g_bih3 + 1 g_h2o" reaction_geometries: g_bih3_h2o: gmtkn_HEAVY28:bih3_h2o g_bih3: gmtkn_HEAVY28:bih3 g_h2o: gmtkn_HEAVY28:h2o tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "3" shortname: "3" geometry: "gmtkn_HEAVY28:bih3_h2s" reference_value: 1.40 setup: reaction_formula: "1 g_bih3_h2s -> 1 g_bih3 + 1 g_h2s" reaction_geometries: g_bih3_h2s: gmtkn_HEAVY28:bih3_h2s g_bih3: gmtkn_HEAVY28:bih3 g_h2s: gmtkn_HEAVY28:h2s tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "4" shortname: "4" geometry: "gmtkn_HEAVY28:bih3_hcl" reference_value: 0.85 setup: reaction_formula: "1 g_bih3_hcl -> 1 g_bih3 + 1 g_hcl" reaction_geometries: g_bih3_hcl: gmtkn_HEAVY28:bih3_hcl g_bih3: gmtkn_HEAVY28:bih3 g_hcl: gmtkn_HEAVY28:hcl tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "5" shortname: "5" geometry: "gmtkn_HEAVY28:bih3_hbr" reference_value: 1.16 setup: reaction_formula: "1 g_bih3_hbr -> 1 g_bih3 + 1 g_hbr" reaction_geometries: g_bih3_hbr: gmtkn_HEAVY28:bih3_hbr g_bih3: gmtkn_HEAVY28:bih3 g_hbr: gmtkn_HEAVY28:hbr tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "6" shortname: "6" geometry: "gmtkn_HEAVY28:bih3_hi" reference_value: 1.42 setup: reaction_formula: "1 g_bih3_hi -> 1 g_bih3 + 1 g_hi" reaction_geometries: g_bih3_hi: gmtkn_HEAVY28:bih3_hi g_bih3: gmtkn_HEAVY28:bih3 g_hi: gmtkn_HEAVY28:hi tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "7" shortname: "7" geometry: "gmtkn_HEAVY28:bih3_nh3" reference_value: 0.69 setup: reaction_formula: "1 g_bih3_nh3 -> 1 g_bih3 + 1 g_nh3" reaction_geometries: g_bih3_nh3: gmtkn_HEAVY28:bih3_nh3 g_bih3: gmtkn_HEAVY28:bih3 g_nh3: gmtkn_HEAVY28:nh3 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "8" shortname: "8" geometry: "gmtkn_HEAVY28:pbh4_2" reference_value: 1.32 setup: reaction_formula: "1 g_pbh4_2 -> 2 g_pbh4" reaction_geometries: g_pbh4_2: gmtkn_HEAVY28:pbh4_2 g_pbh4: gmtkn_HEAVY28:pbh4 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "9" shortname: "9" geometry: "gmtkn_HEAVY28:pbh4_bih3" reference_value: 0.68 setup: reaction_formula: "1 g_pbh4_bih3 -> 1 g_pbh4 + 1 g_bih3" reaction_geometries: g_pbh4_bih3: gmtkn_HEAVY28:pbh4_bih3 g_pbh4: gmtkn_HEAVY28:pbh4 g_bih3: gmtkn_HEAVY28:bih3 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "10" shortname: "10" geometry: "gmtkn_HEAVY28:pbh4_h2o" reference_value: 0.44 setup: reaction_formula: "1 g_pbh4_h2o -> 1 g_pbh4 + 1 g_h2o" reaction_geometries: g_pbh4_h2o: gmtkn_HEAVY28:pbh4_h2o g_pbh4: gmtkn_HEAVY28:pbh4 g_h2o: gmtkn_HEAVY28:h2o tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "11" shortname: "11" geometry: "gmtkn_HEAVY28:pbh4_hcl" reference_value: 0.80 setup: reaction_formula: "1 g_pbh4_hcl -> 1 g_pbh4 + 1 g_hcl" reaction_geometries: g_pbh4_hcl: gmtkn_HEAVY28:pbh4_hcl g_pbh4: gmtkn_HEAVY28:pbh4 g_hcl: gmtkn_HEAVY28:hcl tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "12" shortname: "12" geometry: "gmtkn_HEAVY28:pbh4_hbr" reference_value: 1.04 setup: reaction_formula: "1 g_pbh4_hbr -> 1 g_pbh4 + 1 g_hbr" reaction_geometries: g_pbh4_hbr: gmtkn_HEAVY28:pbh4_hbr g_pbh4: gmtkn_HEAVY28:pbh4 g_hbr: gmtkn_HEAVY28:hbr tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "13" shortname: "13" geometry: "gmtkn_HEAVY28:pbh4_hi" reference_value: 1.29 setup: reaction_formula: "1 g_pbh4_hi -> 1 g_pbh4 + 1 g_hi" reaction_geometries: g_pbh4_hi: gmtkn_HEAVY28:pbh4_hi g_pbh4: gmtkn_HEAVY28:pbh4 g_hi: gmtkn_HEAVY28:hi tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "14" shortname: "14" geometry: "gmtkn_HEAVY28:pbh4_teh2" reference_value: 0.70 setup: reaction_formula: "1 g_pbh4_teh2 -> 1 g_pbh4 + 1 g_teh2" reaction_geometries: g_pbh4_teh2: gmtkn_HEAVY28:pbh4_teh2 g_pbh4: gmtkn_HEAVY28:pbh4 g_teh2: gmtkn_HEAVY28:teh2 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "15" shortname: "15" geometry: "gmtkn_HEAVY28:sbh3_2" reference_value: 1.30 setup: reaction_formula: "1 g_sbh3_2 -> 2 g_sbh3" reaction_geometries: g_sbh3_2: gmtkn_HEAVY28:sbh3_2 g_sbh3: gmtkn_HEAVY28:sbh3 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "16" shortname: "16" geometry: "gmtkn_HEAVY28:sbh3_h2o" reference_value: 1.70 setup: reaction_formula: "1 g_sbh3_h2o -> 1 g_sbh3 + 1 g_h2o" reaction_geometries: g_sbh3_h2o: gmtkn_HEAVY28:sbh3_h2o g_sbh3: gmtkn_HEAVY28:sbh3 g_h2o: gmtkn_HEAVY28:h2o tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "17" shortname: "17" geometry: "gmtkn_HEAVY28:sbh3_h2s" reference_value: 1.14 setup: reaction_formula: "1 g_sbh3_h2s -> 1 g_sbh3 + 1 g_h2s" reaction_geometries: g_sbh3_h2s: gmtkn_HEAVY28:sbh3_h2s g_sbh3: gmtkn_HEAVY28:sbh3 g_h2s: gmtkn_HEAVY28:h2s tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "18" shortname: "18" geometry: "gmtkn_HEAVY28:sbh3_hcl" reference_value: 2.20 setup: reaction_formula: "1 g_sbh3_hcl -> 1 g_sbh3 + 1 g_hcl" reaction_geometries: g_sbh3_hcl: gmtkn_HEAVY28:sbh3_hcl g_sbh3: gmtkn_HEAVY28:sbh3 g_hcl: gmtkn_HEAVY28:hcl tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "19" shortname: "19" geometry: "gmtkn_HEAVY28:sbh3_hbr" reference_value: 2.07 setup: reaction_formula: "1 g_sbh3_hbr -> 1 g_sbh3 + 1 g_hbr" reaction_geometries: g_sbh3_hbr: gmtkn_HEAVY28:sbh3_hbr g_sbh3: gmtkn_HEAVY28:sbh3 g_hbr: gmtkn_HEAVY28:hbr tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "20" shortname: "20" geometry: "gmtkn_HEAVY28:sbh3_hi" reference_value: 1.64 setup: reaction_formula: "1 g_sbh3_hi -> 1 g_sbh3 + 1 g_hi" reaction_geometries: g_sbh3_hi: gmtkn_HEAVY28:sbh3_hi g_sbh3: gmtkn_HEAVY28:sbh3 g_hi: gmtkn_HEAVY28:hi tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "21" shortname: "21" geometry: "gmtkn_HEAVY28:sbh3_nh3" reference_value: 2.80 setup: reaction_formula: "1 g_sbh3_nh3 -> 1 g_sbh3 + 1 g_nh3" reaction_geometries: g_sbh3_nh3: gmtkn_HEAVY28:sbh3_nh3 g_sbh3: gmtkn_HEAVY28:sbh3 g_nh3: gmtkn_HEAVY28:nh3 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "22" shortname: "22" geometry: "gmtkn_HEAVY28:teh2_2" reference_value: 0.58 setup: reaction_formula: "1 g_teh2_2 -> 2 g_teh2" reaction_geometries: g_teh2_2: gmtkn_HEAVY28:teh2_2 g_teh2: gmtkn_HEAVY28:teh2 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "23" shortname: "23" geometry: "gmtkn_HEAVY28:teh2_h2o" reference_value: 0.68 setup: reaction_formula: "1 g_teh2_h2o -> 1 g_teh2 + 1 g_h2o" reaction_geometries: g_teh2_h2o: gmtkn_HEAVY28:teh2_h2o g_teh2: gmtkn_HEAVY28:teh2 g_h2o: gmtkn_HEAVY28:h2o tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "24" shortname: "24" geometry: "gmtkn_HEAVY28:teh2_h2s" reference_value: 0.50 setup: reaction_formula: "1 g_teh2_h2s -> 1 g_teh2 + 1 g_h2s" reaction_geometries: g_teh2_h2s: gmtkn_HEAVY28:teh2_h2s g_teh2: gmtkn_HEAVY28:teh2 g_h2s: gmtkn_HEAVY28:h2s tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "25" shortname: "25" geometry: "gmtkn_HEAVY28:teh2_hcl" reference_value: 1.24 setup: reaction_formula: "1 g_teh2_hcl -> 1 g_teh2 + 1 g_hcl" reaction_geometries: g_teh2_hcl: gmtkn_HEAVY28:teh2_hcl g_teh2: gmtkn_HEAVY28:teh2 g_hcl: gmtkn_HEAVY28:hcl tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "26" shortname: "26" geometry: "gmtkn_HEAVY28:teh2_hbr" reference_value: 1.24 setup: reaction_formula: "1 g_teh2_hbr -> 1 g_teh2 + 1 g_hbr" reaction_geometries: g_teh2_hbr: gmtkn_HEAVY28:teh2_hbr g_teh2: gmtkn_HEAVY28:teh2 g_hbr: gmtkn_HEAVY28:hbr tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "27" shortname: "27" geometry: "gmtkn_HEAVY28:teh2_hi" reference_value: 0.84 setup: reaction_formula: "1 g_teh2_hi -> 1 g_teh2 + 1 g_hi" reaction_geometries: g_teh2_hi: gmtkn_HEAVY28:teh2_hi g_teh2: gmtkn_HEAVY28:teh2 g_hi: gmtkn_HEAVY28:hi tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "28" shortname: "28" geometry: "gmtkn_HEAVY28:teh2_nh3" reference_value: 3.29 setup: reaction_formula: "1 g_teh2_nh3 -> 1 g_teh2 + 1 g_nh3" reaction_geometries: g_teh2_nh3: gmtkn_HEAVY28:teh2_nh3 g_teh2: gmtkn_HEAVY28:teh2 g_nh3: gmtkn_HEAVY28:nh3 tags: ""