--- !ruby/object:ProtocolDataset::DataSet 
#===============================================================================
# Reference method
#===============================================================================
# See the paper

#===============================================================================
# Data set description
#===============================================================================

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN_RG6
  references: 
    "10.1063/1.3382344": "Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H J. Chem. Phys. 2010, 132, 154104."
  text: "interaction energies of rare gas dimers"
  method_energy: "experimental energies"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn_RG6:ne_2"
  reference_value: 0.08
  setup:
    reaction_formula: "1 g_ne_2 -> 2 g_ne"
    reaction_geometries:
      g_ne_2: gmtkn_RG6:ne_2
      g_ne: gmtkn_RG6:ne
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn_RG6:ar_2"
  reference_value: 0.28
  setup:
    reaction_formula: "1 g_ar_2 -> 2 g_ar"
    reaction_geometries:
      g_ar_2: gmtkn_RG6:ar_2
      g_ar: gmtkn_RG6:ar
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn_RG6:kr_2"
  reference_value: 0.40
  setup:
    reaction_formula: "1 g_kr_2 -> 2 g_kr"
    reaction_geometries:
      g_kr_2: gmtkn_RG6:kr_2
      g_kr: gmtkn_RG6:kr
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn_RG6:xe_2"
  reference_value: 0.56
  setup:
    reaction_formula: "1 g_xe_2 -> 2 g_xe"
    reaction_geometries:
      g_xe_2: gmtkn_RG6:xe_2
      g_xe: gmtkn_RG6:xe
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn_RG6:rnxe"
  reference_value: 0.65
  setup:
    reaction_formula: "1 g_rnxe -> 1 g_rn + 1 g_xe"
    reaction_geometries:
      g_rnxe: gmtkn_RG6:rnxe
      g_rn: gmtkn_RG6:rn
      g_xe: gmtkn_RG6:xe
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn_RG6:rn_2"
  reference_value: 0.79
  setup:
    reaction_formula: "1 g_rn_2 -> 2 g_rn"
    reaction_geometries:
      g_rn_2: gmtkn_RG6:rn_2
      g_rn: gmtkn_RG6:rn
  tags: ""