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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_ALK8
  references: 
    "10.1063/1.3382344": "S. Grimme, J. Antony, S. Ehrlich,H. Krieg, J. Chem. Phys., 2010, 132, 154104"

  text: "Dissociation and other reactions of alkaline compounds"
  method_geometry: "PBEH-3c"
  method_energy: "CCSD(T)/CBS, extrapolated from aug-cc-pwCV(T,Q)Z"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_ALK8:li8"
  reference_value: 86.47
  setup:
    reaction_formula: "1 g_li8 -> 4 g_li2"
    reaction_geometries:
      g_li8: gmtkn55_ALK8:li8
      g_li2: gmtkn55_ALK8:li2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_ALK8:na8"
  reference_value: 53.15
  setup:
    reaction_formula: "1 g_na8 -> 4 g_na2"
    reaction_geometries:
      g_na8: gmtkn55_ALK8:na8
      g_na2: gmtkn55_ALK8:na2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_ALK8:li4_me4"
  reference_value: 131.13
  setup:
    reaction_formula: "1 g_li4_me4 -> 4 g_li_me"
    reaction_geometries:
      g_li4_me4: gmtkn55_ALK8:li4_me4
      g_li_me: gmtkn55_ALK8:li_me
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_ALK8:li3_me"
  reference_value: 34.51
  setup:
    reaction_formula: "1 g_li3_me -> 1 g_li_me + 1 g_li2"
    reaction_geometries:
      g_li3_me: gmtkn55_ALK8:li3_me
      g_li_me: gmtkn55_ALK8:li_me
      g_li2: gmtkn55_ALK8:li2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_ALK8:li2_ch4"
  reference_value: 47.42
  setup:
    reaction_formula: "1 g_li2_ch4 -> 1 g_li_me + 1 g_li_h"
    reaction_geometries:
      g_li2_ch4: gmtkn55_ALK8:li2_ch4
      g_li_me: gmtkn55_ALK8:li_me
      g_li_h: gmtkn55_ALK8:li_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_ALK8:li5_ch"
  reference_value: 66.28
  setup:
    reaction_formula: "1 g_li5_ch -> 1 g_li4_c + 1 g_li_h"
    reaction_geometries:
      g_li5_ch: gmtkn55_ALK8:li5_ch
      g_li4_c: gmtkn55_ALK8:li4_c
      g_li_h: gmtkn55_ALK8:li_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_ALK8:li2_ch2n_2"
  reference_value: 56.55
  setup:
    reaction_formula: "1 g_li2_ch2n_2 -> 2 g_li_ch2n"
    reaction_geometries:
      g_li2_ch2n_2: gmtkn55_ALK8:li2_ch2n_2
      g_li_ch2n: gmtkn55_ALK8:li_ch2n
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_ALK8:na+"
  reference_value: 25.30
  setup:
    reaction_formula: "1 g_naplus + 1 g_li_na_h2 -> 1 g_liplus + 1 g_na2_h2"
    reaction_geometries:
      g_naplus: gmtkn55_ALK8:na+
      g_li_na_h2: gmtkn55_ALK8:li_na_h2
      g_liplus: gmtkn55_ALK8:li+
      g_na2_h2: gmtkn55_ALK8:na2_h2
  tags: ""