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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_AL2X6
  references:
    "10.1039/C7CP04913G": "Goerigk, L.; Hansen, A.; Bauer, C.; Ehrlich, S.; Najibi, A.; Grimme, S. Phys. Chem. Chem. Phys. 2017, 19 (48), 32184–32215." 

  text: "Dimerisation energies of AlX3 compounds"
  method_geometry: "back-corrected experimental data"
  method_energy: "W2-F12, except Al2(CH3)6: W1-F12"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_AL2X6:al2h6"
  reference_value: 38.5
  setup:
    reaction_formula: "1 g_al2h6 -> 2 g_alh3"
    reaction_geometries:
      g_al2h6: gmtkn55_AL2X6:al2h6
      g_alh3: gmtkn55_AL2X6:alh3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_AL2X6:al2f6"
  reference_value: 51.6
  setup:
    reaction_formula: "1 g_al2f6 -> 2 g_alf3"
    reaction_geometries:
      g_al2f6: gmtkn55_AL2X6:al2f6
      g_alf3: gmtkn55_AL2X6:alf3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_AL2X6:al2cl6"
  reference_value: 32.5
  setup:
    reaction_formula: "1 g_al2cl6 -> 2 g_alcl3"
    reaction_geometries:
      g_al2cl6: gmtkn55_AL2X6:al2cl6
      g_alcl3: gmtkn55_AL2X6:alcl3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_AL2X6:al2me4"
  reference_value: 38.4
  setup:
    reaction_formula: "1 g_al2me4 -> 2 g_alme2"
    reaction_geometries:
      g_al2me4: gmtkn55_AL2X6:al2me4
      g_alme2: gmtkn55_AL2X6:alme2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_AL2X6:al2me5"
  reference_value: 31.2
  setup:
    reaction_formula: "1 g_al2me5 -> 1 g_alme2 + 1 g_alme3"
    reaction_geometries:
      g_al2me5: gmtkn55_AL2X6:al2me5
      g_alme2: gmtkn55_AL2X6:alme2
      g_alme3: gmtkn55_AL2X6:alme3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_AL2X6:al2me6"
  reference_value: 23.1
  setup:
    reaction_formula: "1 g_al2me6 -> 2 g_alme3"
    reaction_geometries:
      g_al2me6: gmtkn55_AL2X6:al2me6
      g_alme3: gmtkn55_AL2X6:alme3
  tags: ""