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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_DIPCS10
  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: "Double-ionisation potentials of closed-shell systems"
  method_geometry: "TPSS-D3/def2-TZVP"
  method_energy: "W1-F12, CCSD(T)/cc-pVC5Z for Mg and Be"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_DIPCS10:c4h4"
  reference_value: 529.2
  setup:
    reaction_formula: "1 g_c4h4 -> 1 g_c4h4_2plus"
    reaction_geometries:
      g_c4h4: gmtkn55_DIPCS10:c4h4
      g_c4h4_2plus: gmtkn55_DIPCS10:c4h4_2+
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_DIPCS10:c2h6"
  reference_value: 667.1
  setup:
    reaction_formula: "1 g_c2h6 -> 1 g_c2h6_2plus"
    reaction_geometries:
      g_c2h6: gmtkn55_DIPCS10:c2h6
      g_c2h6_2plus: gmtkn55_DIPCS10:c2h6_2+
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_DIPCS10:c2h4"
  reference_value: 655.8
  setup:
    reaction_formula: "1 g_c2h4 -> 1 g_c2h4_2plus"
    reaction_geometries:
      g_c2h4: gmtkn55_DIPCS10:c2h4
      g_c2h4_2plus: gmtkn55_DIPCS10:c2h4_2+
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_DIPCS10:n2h2"
  reference_value: 626.9
  setup:
    reaction_formula: "1 g_n2h2 -> 1 g_n2h2_2plus"
    reaction_geometries:
      g_n2h2: gmtkn55_DIPCS10:n2h2
      g_n2h2_2plus: gmtkn55_DIPCS10:n2h2_2+
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_DIPCS10:nh3"
  reference_value: 776.5
  setup:
    reaction_formula: "1 g_nh3 -> 1 g_nh3_2plus"
    reaction_geometries:
      g_nh3: gmtkn55_DIPCS10:nh3
      g_nh3_2plus: gmtkn55_DIPCS10:nh3_2+
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_DIPCS10:ch2o"
  reference_value: 747.6
  setup:
    reaction_formula: "1 g_ch2o -> 1 g_ch2o_2plus"
    reaction_geometries:
      g_ch2o: gmtkn55_DIPCS10:ch2o
      g_ch2o_2plus: gmtkn55_DIPCS10:ch2o_2+
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_DIPCS10:h2s"
  reference_value: 733.0
  setup:
    reaction_formula: "1 g_h2s -> 1 g_h2s_2plus"
    reaction_geometries:
      g_h2s: gmtkn55_DIPCS10:h2s
      g_h2s_2plus: gmtkn55_DIPCS10:h2s_2+
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_DIPCS10:ph3"
  reference_value: 649.6
  setup:
    reaction_formula: "1 g_ph3 -> 1 g_ph3_2plus"
    reaction_geometries:
      g_ph3: gmtkn55_DIPCS10:ph3
      g_ph3_2plus: gmtkn55_DIPCS10:ph3_2+
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_DIPCS10:mg"
  reference_value: 522.1
  setup:
    reaction_formula: "1 g_mg -> 1 g_mg_2plus"
    reaction_geometries:
      g_mg: gmtkn55_DIPCS10:mg
      g_mg_2plus: gmtkn55_DIPCS10:mg_2+
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_DIPCS10:be"
  reference_value: 634.8
  setup:
    reaction_formula: "1 g_be -> 1 g_be_2plus"
    reaction_geometries:
      g_be: gmtkn55_DIPCS10:be
      g_be_2plus: gmtkn55_DIPCS10:be_2+
  tags: ""