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

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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN_DARC
  references: 
    "10.1063/1.3021474": "Johnson, E. R.; Mori-Sanchez, P.; Cohen, A. J; Yang, W. J. Chem. Phys. 2008, 129, 204112."
  text: "reaction energies of Diels−Alder reactions"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn_DARC:ethene"
  reference_value: -43.8
  setup:
    reaction_formula: "1 g_ethene + 1 g_butadiene -> 1 g_P1"
    reaction_geometries:
      g_ethene: gmtkn_DARC:ethene
      g_butadiene: gmtkn_DARC:butadiene
      g_P1: gmtkn_DARC:P1
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn_DARC:ethine"
  reference_value: -59.3
  setup:
    reaction_formula: "1 g_ethine + 1 g_butadiene -> 1 g_P2"
    reaction_geometries:
      g_ethine: gmtkn_DARC:ethine
      g_butadiene: gmtkn_DARC:butadiene
      g_P2: gmtkn_DARC:P2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn_DARC:ethene"
  reference_value: -30.0
  setup:
    reaction_formula: "1 g_ethene + 1 g_cpdiene -> 1 g_P3"
    reaction_geometries:
      g_ethene: gmtkn_DARC:ethene
      g_cpdiene: gmtkn_DARC:cpdiene
      g_P3: gmtkn_DARC:P3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn_DARC:ethine"
  reference_value: -33.1
  setup:
    reaction_formula: "1 g_ethine + 1 g_cpdiene -> 1 g_P4"
    reaction_geometries:
      g_ethine: gmtkn_DARC:ethine
      g_cpdiene: gmtkn_DARC:cpdiene
      g_P4: gmtkn_DARC:P4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn_DARC:ethene"
  reference_value: -36.5
  setup:
    reaction_formula: "1 g_ethene + 1 g_chdiene -> 1 g_P5"
    reaction_geometries:
      g_ethene: gmtkn_DARC:ethene
      g_chdiene: gmtkn_DARC:chdiene
      g_P5: gmtkn_DARC:P5
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn_DARC:ethine"
  reference_value: -48.2
  setup:
    reaction_formula: "1 g_ethine + 1 g_chdiene -> 1 g_P6"
    reaction_geometries:
      g_ethine: gmtkn_DARC:ethine
      g_chdiene: gmtkn_DARC:chdiene
      g_P6: gmtkn_DARC:P6
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn_DARC:furane"
  reference_value: -14.4
  setup:
    reaction_formula: "1 g_furane + 1 g_malein -> 1 g_P7"
    reaction_geometries:
      g_furane: gmtkn_DARC:furane
      g_malein: gmtkn_DARC:malein
      g_P7: gmtkn_DARC:P7
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn_DARC:furane"
  reference_value: -16.2
  setup:
    reaction_formula: "1 g_furane + 1 g_malein -> 1 g_P7X"
    reaction_geometries:
      g_furane: gmtkn_DARC:furane
      g_malein: gmtkn_DARC:malein
      g_P7X: gmtkn_DARC:P7X
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn_DARC:furane"
  reference_value: -17.2
  setup:
    reaction_formula: "1 g_furane + 1 g_maleinNH -> 1 g_P8"
    reaction_geometries:
      g_furane: gmtkn_DARC:furane
      g_maleinNH: gmtkn_DARC:maleinNH
      g_P8: gmtkn_DARC:P8
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn_DARC:furane"
  reference_value: -19.2
  setup:
    reaction_formula: "1 g_furane + 1 g_maleinNH -> 1 g_P8X"
    reaction_geometries:
      g_furane: gmtkn_DARC:furane
      g_maleinNH: gmtkn_DARC:maleinNH
      g_P8X: gmtkn_DARC:P8X
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn_DARC:cpdiene"
  reference_value: -31.6
  setup:
    reaction_formula: "1 g_cpdiene + 1 g_malein -> 1 g_P9"
    reaction_geometries:
      g_cpdiene: gmtkn_DARC:cpdiene
      g_malein: gmtkn_DARC:malein
      g_P9: gmtkn_DARC:P9
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn_DARC:cpdiene"
  reference_value: -32.1
  setup:
    reaction_formula: "1 g_cpdiene + 1 g_malein -> 1 g_P9X"
    reaction_geometries:
      g_cpdiene: gmtkn_DARC:cpdiene
      g_malein: gmtkn_DARC:malein
      g_P9X: gmtkn_DARC:P9X
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn_DARC:cpdiene"
  reference_value: -34.1
  setup:
    reaction_formula: "1 g_cpdiene + 1 g_maleinNH -> 1 g_P10"
    reaction_geometries:
      g_cpdiene: gmtkn_DARC:cpdiene
      g_maleinNH: gmtkn_DARC:maleinNH
      g_P10: gmtkn_DARC:P10
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn_DARC:cpdiene"
  reference_value: -34.4
  setup:
    reaction_formula: "1 g_cpdiene + 1 g_maleinNH -> 1 g_P10X"
    reaction_geometries:
      g_cpdiene: gmtkn_DARC:cpdiene
      g_maleinNH: gmtkn_DARC:maleinNH
      g_P10X: gmtkn_DARC:P10X
  tags: ""