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

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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN_AL2X
  references: 
    "10.1063/1.3021474": "Johnson, E. R.; Mori-Sanchez, P.; Cohen, A. J; Yang, W. J. Chem. Phys. 2008, 129, 204112."
  text: "dimerization energies of AlX3 compounds"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn_AL2X:al2h6"
  reference_value: 35.8
  setup:
    reaction_formula: "1 g_al2h6 -> 2 g_alh3"
    reaction_geometries:
      g_al2h6: gmtkn_AL2X:al2h6
      g_alh3: gmtkn_AL2X:alh3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn_AL2X:al2f6"
  reference_value: 52.6
  setup:
    reaction_formula: "1 g_al2f6 -> 2 g_alf3"
    reaction_geometries:
      g_al2f6: gmtkn_AL2X:al2f6
      g_alf3: gmtkn_AL2X:alf3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn_AL2X:al2cl6"
  reference_value: 31.4
  setup:
    reaction_formula: "1 g_al2cl6 -> 2 g_alcl3"
    reaction_geometries:
      g_al2cl6: gmtkn_AL2X:al2cl6
      g_alcl3: gmtkn_AL2X:alcl3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn_AL2X:al2br6"
  reference_value: 28.4
  setup:
    reaction_formula: "1 g_al2br6 -> 2 g_albr3"
    reaction_geometries:
      g_al2br6: gmtkn_AL2X:al2br6
      g_albr3: gmtkn_AL2X:albr3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn_AL2X:al2me4"
  reference_value: 37.8
  setup:
    reaction_formula: "1 g_al2me4 -> 2 g_alme2"
    reaction_geometries:
      g_al2me4: gmtkn_AL2X:al2me4
      g_alme2: gmtkn_AL2X:alme2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn_AL2X:al2me5"
  reference_value: 30.0
  setup:
    reaction_formula: "1 g_al2me5 -> 1 g_alme2 + 1 g_alme3"
    reaction_geometries:
      g_al2me5: gmtkn_AL2X:al2me5
      g_alme2: gmtkn_AL2X:alme2
      g_alme3: gmtkn_AL2X:alme3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn_AL2X:al2me6"
  reference_value: 21.4
  setup:
    reaction_formula: "1 g_al2me6 -> 2 g_alme3"
    reaction_geometries:
      g_al2me6: gmtkn_AL2X:al2me6
      g_alme3: gmtkn_AL2X:alme3
  tags: ""