--- !ruby/object:ProtocolDataset::DataSet 
#===============================================================================
# Data set description
#===============================================================================

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_CHB6
  references: 
    "10.1021/ct5010593": "K. U. Lao, R. Schäffer, G. Jansen and J. M. Herbert, J. Chem. Theory Comput., 2015, 11, 2473-2486."

  text: "Interaction energies in cation–neutral dimers"
  method_geometry: ""
  method_energy: "CCSD(T)/CBS"

  global_setup:
    job: reaction
    reaction_print: []
    calculation:
      geometry_setup_from_file: yes

#===============================================================================
# Items
#===============================================================================

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_CHB6:22"
  reference_value: -34.43
  setup:
    reaction_formula: "1 g_22A + 1 g_22B -> 1 g_22"
    reaction_geometries:
      g_22: gmtkn55_CHB6:22
      g_22A: gmtkn55_CHB6:22A
      g_22B: gmtkn55_CHB6:22B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_CHB6:23"
  reference_value: -23.83
  setup:
    reaction_formula: "1 g_23A + 1 g_23B -> 1 g_23"
    reaction_geometries:
      g_23: gmtkn55_CHB6:23
      g_23A: gmtkn55_CHB6:23A
      g_23B: gmtkn55_CHB6:23B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_CHB6:24"
  reference_value: -17.83
  setup:
    reaction_formula: "1 g_24A + 1 g_24B -> 1 g_24"
    reaction_geometries:
      g_24: gmtkn55_CHB6:24
      g_24A: gmtkn55_CHB6:24A
      g_24B: gmtkn55_CHB6:24B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_CHB6:25"
  reference_value: -39.09
  setup:
    reaction_formula: "1 g_25A + 1 g_25B -> 1 g_25"
    reaction_geometries:
      g_25: gmtkn55_CHB6:25
      g_25A: gmtkn55_CHB6:25A
      g_25B: gmtkn55_CHB6:25B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_CHB6:26"
  reference_value: -25.63
  setup:
    reaction_formula: "1 g_26A + 1 g_26B -> 1 g_26"
    reaction_geometries:
      g_26: gmtkn55_CHB6:26
      g_26A: gmtkn55_CHB6:26A
      g_26B: gmtkn55_CHB6:26B
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_CHB6:27"
  reference_value: -19.90
  setup:
    reaction_formula: "1 g_27A + 1 g_27B -> 1 g_27"
    reaction_geometries:
      g_27: gmtkn55_CHB6:27
      g_27A: gmtkn55_CHB6:27A
      g_27B: gmtkn55_CHB6:27B
  tags: ""