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

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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN_ALK6
  references: 
    "10.1063/1.3382344": "Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H J. Chem. Phys. 2010, 132, 154104."
  text: "fragmentation and dissociation reactions of alkaline and alkaline−cation−benzene complexes"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn_ALK6:li+"
  reference_value: 38.4
  setup:
    reaction_formula: "1 g_bz_liplus -> 1 g_liplus + 1 g_bz"
    reaction_geometries:
      g_liplus: gmtkn_ALK6:li+
      g_bz: gmtkn_ALK6:bz
      g_bz_liplus: gmtkn_ALK6:bz_li+
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn_ALK6:na+"
  reference_value: 25.0
  setup:
    reaction_formula: "1 g_bz_naplus -> 1 g_naplus + 1 g_bz"
    reaction_geometries:
      g_naplus: gmtkn_ALK6:na+
      g_bz: gmtkn_ALK6:bz
      g_bz_naplus: gmtkn_ALK6:bz_na+
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn_ALK6:k+"
  reference_value: 19.2
  setup:
    reaction_formula: "1 g_bz_kplus -> 1 g_kplus + 1 g_bz"
    reaction_geometries:
      g_kplus: gmtkn_ALK6:k+
      g_bz: gmtkn_ALK6:bz
      g_bz_kplus: gmtkn_ALK6:bz_k+
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn_ALK6:li2"
  reference_value: 83.2
  setup:
    reaction_formula: "1 g_li8 -> 4 g_li2"
    reaction_geometries:
      g_li2: gmtkn_ALK6:li2
      g_li8: gmtkn_ALK6:li8
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn_ALK6:na2"
  reference_value: 54.6
  setup:
    reaction_formula: "1 g_na8 -> 4 g_na2"
    reaction_geometries:
      g_na2: gmtkn_ALK6:na2
      g_na8: gmtkn_ALK6:na8
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn_ALK6:k2"
  reference_value: 47.1
  setup:
    reaction_formula: "1 g_k8 -> 4 g_k2"
    reaction_geometries:
      g_k2: gmtkn_ALK6:k2
      g_k8: gmtkn_ALK6:k8
  tags: ""