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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_ALKBDE10
  references: 
    "10.1021/ACS.JCTC.5B00083": "H. Yu, D. G. Truhlar, J. Chem. Theory Comput. 2015, 11, 7, 2968–2983"

  text: "Dissociation energies in group-1 and -2 diatomics"
  method_geometry: "PW6B95-D3(BJ)/def2-QZVP"
  method_energy: "ZPVE-corrected experimental values"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_ALKBDE10:bef"
  reference_value: 138.7
  setup:
    reaction_formula: "1 g_bef -> 1 g_be + 1 g_f"
    reaction_geometries:
      g_bef: gmtkn55_ALKBDE10:bef
      g_be: gmtkn55_ALKBDE10:be
      g_f: gmtkn55_ALKBDE10:f
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_ALKBDE10:beo"
  reference_value: 106.6
  setup:
    reaction_formula: "1 g_beo -> 1 g_be + 1 g_o"
    reaction_geometries:
      g_beo: gmtkn55_ALKBDE10:beo
      g_be: gmtkn55_ALKBDE10:be
      g_o: gmtkn55_ALKBDE10:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_ALKBDE10:cao"
  reference_value: 96.2
  setup:
    reaction_formula: "1 g_cao -> 1 g_ca + 1 g_o"
    reaction_geometries:
      g_cao: gmtkn55_ALKBDE10:cao
      g_ca: gmtkn55_ALKBDE10:ca
      g_o: gmtkn55_ALKBDE10:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_ALKBDE10:hf"
  reference_value: 142.1
  setup:
    reaction_formula: "1 g_hf -> 1 g_h + 1 g_f"
    reaction_geometries:
      g_hf: gmtkn55_ALKBDE10:hf
      g_h: gmtkn55_ALKBDE10:h
      g_f: gmtkn55_ALKBDE10:f
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_ALKBDE10:kf"
  reference_value: 117.5
  setup:
    reaction_formula: "1 g_kf -> 1 g_k + 1 g_f"
    reaction_geometries:
      g_kf: gmtkn55_ALKBDE10:kf
      g_k: gmtkn55_ALKBDE10:k
      g_f: gmtkn55_ALKBDE10:f
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_ALKBDE10:lif"
  reference_value: 139.2
  setup:
    reaction_formula: "1 g_lif -> 1 g_li + 1 g_f"
    reaction_geometries:
      g_lif: gmtkn55_ALKBDE10:lif
      g_li: gmtkn55_ALKBDE10:li
      g_f: gmtkn55_ALKBDE10:f
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_ALKBDE10:lio"
  reference_value: 82.5
  setup:
    reaction_formula: "1 g_lio -> 1 g_li + 1 g_o"
    reaction_geometries:
      g_lio: gmtkn55_ALKBDE10:lio
      g_li: gmtkn55_ALKBDE10:li
      g_o: gmtkn55_ALKBDE10:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_ALKBDE10:mgo"
  reference_value: 62.2
  setup:
    reaction_formula: "1 g_mgo -> 1 g_mg + 1 g_o"
    reaction_geometries:
      g_mgo: gmtkn55_ALKBDE10:mgo
      g_mg: gmtkn55_ALKBDE10:mg
      g_o: gmtkn55_ALKBDE10:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_ALKBDE10:mgs"
  reference_value: 56.7
  setup:
    reaction_formula: "1 g_mgs -> 1 g_mg + 1 g_s"
    reaction_geometries:
      g_mgs: gmtkn55_ALKBDE10:mgs
      g_mg: gmtkn55_ALKBDE10:mg
      g_s: gmtkn55_ALKBDE10:s
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_ALKBDE10:nao"
  reference_value: 65.2
  setup:
    reaction_formula: "1 g_nao -> 1 g_na + 1 g_o"
    reaction_geometries:
      g_nao: gmtkn55_ALKBDE10:nao
      g_na: gmtkn55_ALKBDE10:na
      g_o: gmtkn55_ALKBDE10:o
  tags: ""