--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: "Bauza2013" references: "10.1021/ct400818v": "Bauza, A.; Alkorta, I.; Frontera, A.; Elguero, J. J. Chem. Theory Comput. 2013, 9, 5201–5210." text: "Halogen, chalcogen and pnicogen bonds" method_energy: "CCSD(T)/aug-cc-pVTZ" groups_by: by the type of the interaction groups: - Pn-bond - E-bond - X-Bond global_setup: job: interaction molecule_a: selection: "auto" charge: 0 multiplicity: 1 molecule_b: selection: "auto" charge: 0 multiplicity: 1 #=============================================================================== # Items #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: 01 Br- ... AsF3 shortname: 01_Br-_AsF3 geometry: bauza_2013:1 reference_value: -22.01 setup: molecule_a: selection: 1 charge: -1 molecule_b: selection: 2-5 charge: 0 group: Pn-bond tags: "Br-As" - !ruby/object:ProtocolDataset::DataSetItem name: 02 Br- ... BrF shortname: 02_Br-_BrF geometry: bauza_2013:2 reference_value: -33.76 setup: molecule_a: selection: 1 charge: -1 molecule_b: selection: 2-3 charge: 0 group: X-bond tags: "Br-Br" - !ruby/object:ProtocolDataset::DataSetItem name: 03 Br- ... ClF shortname: 03_Br-_ClF geometry: bauza_2013:3 reference_value: -27.94 setup: molecule_a: selection: 1 charge: -1 molecule_b: selection: 2-3 charge: 0 group: X-bond tags: "Br-Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 04 Br- ... PF3 shortname: 04_Br-_PF3 geometry: bauza_2013:4 reference_value: -12.72 setup: molecule_a: selection: 1 charge: -1 molecule_b: selection: 2-5 charge: 0 group: Pn-bond tags: "Br-P" - !ruby/object:ProtocolDataset::DataSetItem name: 05 Br- ... S=CF2 shortname: 05_Br-_S=CF2 geometry: bauza_2013:5 reference_value: -6.49 setup: molecule_a: selection: 1 charge: -1 molecule_b: selection: 2-5 charge: 0 group: E-bond tags: "Br-S" - !ruby/object:ProtocolDataset::DataSetItem name: 06 Br- ... S=PF3 shortname: 06_Br-_S=PF3 geometry: bauza_2013:6 reference_value: -5.62 setup: molecule_a: selection: 1 charge: -1 molecule_b: selection: 2-6 charge: 0 group: Pn-bond tags: "Br-S" - !ruby/object:ProtocolDataset::DataSetItem name: 07 Br- ... SF2 shortname: 07_Br-_SF2 geometry: bauza_2013:7 reference_value: -18.55 setup: molecule_a: selection: 1 charge: -1 molecule_b: selection: 2-4 charge: 0 group: E-bond tags: "Br-S" - !ruby/object:ProtocolDataset::DataSetItem name: 08 Br- ... Se=CF2 shortname: 08_Br-_Se=CF2 geometry: bauza_2013:8 reference_value: -9.47 setup: molecule_a: selection: 1 charge: -1 molecule_b: selection: 2-5 charge: 0 group: E-bond tags: "Br-Se" - !ruby/object:ProtocolDataset::DataSetItem name: 09 Br- ... Se=PF3 shortname: 09_Br-_Se=PF3 geometry: bauza_2013:9 reference_value: -10.57 setup: molecule_a: selection: 1 charge: -1 molecule_b: selection: 2-6 charge: 0 group: E-bond tags: "Br-Se" - !ruby/object:ProtocolDataset::DataSetItem name: 10 Br- ... SeF2 shortname: 10_Br-_SeF2 geometry: bauza_2013:10 reference_value: -27.71 setup: molecule_a: selection: 1 charge: -1 molecule_b: selection: 2-4 charge: 0 group: E-bond tags: "Br-Se" - !ruby/object:ProtocolDataset::DataSetItem name: 11 Cl- ... AsF3 shortname: 11_Cl-_AsF3 geometry: bauza_2013:11 reference_value: -26.98 setup: molecule_a: selection: 1 charge: -1 molecule_b: selection: 2-5 charge: 0 group: Pn-bond tags: "Cl-As" - !ruby/object:ProtocolDataset::DataSetItem name: 12 Cl- ... BrF shortname: 12_Cl-_BrF geometry: bauza_2013:12 reference_value: -36.65 setup: molecule_a: selection: 1 charge: -1 molecule_b: selection: 2-3 charge: 0 group: X-bond tags: "Cl-Br" - !ruby/object:ProtocolDataset::DataSetItem name: 13 Cl- ... ClF shortname: 13_Cl-_ClF geometry: bauza_2013:13 reference_value: -30.07 setup: molecule_a: selection: 1 charge: -1 molecule_b: selection: 2-3 charge: 0 group: X-bond tags: "Cl-Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 14 Cl- ... PF3 shortname: 14_Cl-_PF3 geometry: bauza_2013:14 reference_value: -16.25 setup: molecule_a: selection: 1 charge: -1 molecule_b: selection: 2-5 charge: 0 group: Pn-bond tags: "Cl-P" - !ruby/object:ProtocolDataset::DataSetItem name: 15 Cl- ... S=CF2 shortname: 15_Cl-_S=CF2 geometry: bauza_2013:15 reference_value: -7.83 setup: molecule_a: selection: 1 charge: -1 molecule_b: selection: 2-5 charge: 0 group: E-bond tags: "Cl-S" - !ruby/object:ProtocolDataset::DataSetItem name: 16 Cl- ... S=PF3 shortname: 16_Cl-_S=PF3 geometry: bauza_2013:16 reference_value: -6.94 setup: molecule_a: selection: 1 charge: -1 molecule_b: selection: 2-6 charge: 0 group: E-bond tags: "Cl-S" - !ruby/object:ProtocolDataset::DataSetItem name: 17 Cl- ... SF2 shortname: 17_Cl-_SF2 geometry: bauza_2013:17 reference_value: -22.29 setup: molecule_a: selection: 1 charge: -1 molecule_b: selection: 2-4 charge: 0 group: E-bond tags: "Cl-S" - !ruby/object:ProtocolDataset::DataSetItem name: 18 Cl- ... Se=CF2 shortname: 18_Cl-_Se=CF2 geometry: bauza_2013:18 reference_value: -11.33 setup: molecule_a: selection: 1 charge: -1 molecule_b: selection: 2-5 charge: 0 group: E-bond tags: "Cl-Se" - !ruby/object:ProtocolDataset::DataSetItem name: 19 Cl- ... Se=PF3 shortname: 19_Cl-_Se=PF3 geometry: bauza_2013:19 reference_value: -12.79 setup: molecule_a: selection: 1 charge: -1 molecule_b: selection: 2-6 charge: 0 group: E-bond tags: "Cl-Se" - !ruby/object:ProtocolDataset::DataSetItem name: 20 Cl- ... SeF2 shortname: 20_Cl-_SeF2 geometry: bauza_2013:20 reference_value: -32.08 setup: molecule_a: selection: 1 charge: -1 molecule_b: selection: 2-4 charge: 0 group: E-bond tags: "Cl-Se" - !ruby/object:ProtocolDataset::DataSetItem name: 21 NH3 ... AsF3 shortname: 21_NH3_AsF3 geometry: bauza_2013:21 reference_value: -8.55 setup: molecule_a: selection: "%molecule(1)" charge: 0 molecule_b: selection: "%molecule(2)" charge: 0 group: Pn-bond tags: "N-As" - !ruby/object:ProtocolDataset::DataSetItem name: 22 NH3 ... BrF shortname: 22_NH3_BrF geometry: bauza_2013:22 reference_value: -14.21 setup: molecule_a: selection: "%molecule(1)" charge: 0 molecule_b: selection: "%molecule(2)" charge: 0 group: X-bond tags: "N-Br" - !ruby/object:ProtocolDataset::DataSetItem name: 23 NH3 ... ClF shortname: 23_NH3_ClF geometry: bauza_2013:23 reference_value: -10.13 setup: molecule_a: selection: "%molecule(1)" charge: 0 molecule_b: selection: "%molecule(2)" charge: 0 group: X-bond tags: "N-Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 24 NH3 ... PF3 shortname: 24_NH3_PF3 geometry: bauza_2013:24 reference_value: -4.94 setup: molecule_a: selection: "%molecule(1)" charge: 0 molecule_b: selection: "%molecule(2)" charge: 0 group: Pn-bond tags: "N-P" - !ruby/object:ProtocolDataset::DataSetItem name: 25 NH3 ... S=CF2 shortname: 25_NH3_S=CF2 geometry: bauza_2013:25 reference_value: -1.77 setup: molecule_a: selection: "%molecule(1)" charge: 0 molecule_b: selection: "%molecule(2)" charge: 0 group: E-bond tags: "N-S" - !ruby/object:ProtocolDataset::DataSetItem name: 26 NH3 ... S=PF3 shortname: 26_NH3_S=PF3 geometry: bauza_2013:26 reference_value: -1.57 setup: molecule_a: selection: "%molecule(1)" charge: 0 molecule_b: selection: "%molecule(2)" charge: 0 group: E-bond tags: "N-S" - !ruby/object:ProtocolDataset::DataSetItem name: 27 NH3 ... SF2 shortname: 27_NH3_SF2 geometry: bauza_2013:27 reference_value: -7.12 setup: molecule_a: selection: "%molecule(1)" charge: 0 molecule_b: selection: "%molecule(2)" charge: 0 group: E-bond tags: "N-S" - !ruby/object:ProtocolDataset::DataSetItem name: 28 NH3 ... Se=CF2 shortname: 28_NH3_Se=CF2 geometry: bauza_2013:28 reference_value: -2.66 setup: molecule_a: selection: "%molecule(1)" charge: 0 molecule_b: selection: "%molecule(2)" charge: 0 group: E-bond tags: "N-Se" - !ruby/object:ProtocolDataset::DataSetItem name: 29 NH3 ... Se=PF3 shortname: 29_NH3_Se=PF3 geometry: bauza_2013:29 reference_value: -2.79 setup: molecule_a: selection: "%molecule(1)" charge: 0 molecule_b: selection: "%molecule(2)" charge: 0 group: E-bond tags: "N-Se" - !ruby/object:ProtocolDataset::DataSetItem name: 30 NH3 ... SeF2 shortname: 30_NH3_SeF2 geometry: bauza_2013:30 reference_value: -11.53 setup: molecule_a: selection: "%molecule(1)" charge: 0 molecule_b: selection: "%molecule(2)" charge: 0 group: E-bond tags: "N-Se"