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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_DC13
  references: 
    "10.1021/ct900489g": "Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126"
    "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: "13 difficult cases for DFT methods"
  method_geometry: ""
  method_energy: "mix of W1-F12, CCSD(T)/CBS and DLPNO-CCSD(T)/CBS/TightPNO"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_DC13:ISO_E36"
  reference_value: -1.0
  setup:
    reaction_formula: "1 g_ISO_P36 -> 1 g_ISO_E36"
    reaction_geometries:
      g_ISO_E36: gmtkn55_DC13:ISO_E36
      g_ISO_P36: gmtkn55_DC13:ISO_P36
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_DC13:c20cage"
  reference_value: -7.7
  setup:
    reaction_formula: "1 g_c20cage -> 1 g_c20bowl"
    reaction_geometries:
      g_c20cage: gmtkn55_DC13:c20cage
      g_c20bowl: gmtkn55_DC13:c20bowl
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_DC13:heptatriyne"
  reference_value: -15.2
  setup:
    reaction_formula: "1 g_heptahexaene -> 1 g_heptatriyne"
    reaction_geometries:
      g_heptatriyne: gmtkn55_DC13:heptatriyne
      g_heptahexaene: gmtkn55_DC13:heptahexaene
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_DC13:tmethen"
  reference_value: -18.8
  setup:
    reaction_formula: "2 g_tmethen -> 1 g_omcb"
    reaction_geometries:
      g_tmethen: gmtkn55_DC13:tmethen
      g_omcb: gmtkn55_DC13:omcb
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_DC13:ISO_E35"
  reference_value: -22.9
  setup:
    reaction_formula: "1 g_ISO_P35 -> 1 g_ISO_E35"
    reaction_geometries:
      g_ISO_E35: gmtkn55_DC13:ISO_E35
      g_ISO_P35: gmtkn55_DC13:ISO_P35
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_DC13:carbooxo2"
  reference_value: -25.7
  setup:
    reaction_formula: "1 g_carbooxo2 -> 1 g_carbooxo1"
    reaction_geometries:
      g_carbooxo2: gmtkn55_DC13:carbooxo2
      g_carbooxo1: gmtkn55_DC13:carbooxo1
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_DC13:ethen"
  reference_value: -38.9
  setup:
    reaction_formula: "1 g_ethen + 1 g_ch2n2 -> 1 g_13dip"
    reaction_geometries:
      g_ethen: gmtkn55_DC13:ethen
      g_ch2n2: gmtkn55_DC13:ch2n2
      g_13dip: gmtkn55_DC13:13dip
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_DC13:be4"
  reference_value: -92.0
  setup:
    reaction_formula: "4 g_be -> 1 g_be4"
    reaction_geometries:
      g_be4: gmtkn55_DC13:be4
      g_be: gmtkn55_DC13:be
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_DC13:s2"
  reference_value: -106.0
  setup:
    reaction_formula: "4 g_s2 -> 1 g_s8"
    reaction_geometries:
      g_s2: gmtkn55_DC13:s2
      g_s8: gmtkn55_DC13:s8
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_DC13:ISO_C8H8_1"
  reference_value: 109.92
  setup:
    reaction_formula: "1 g_ISO_C8H8_1 -> 1 g_ISO_C8H8_41"
    reaction_geometries:
      g_ISO_C8H8_1: gmtkn55_DC13:ISO_C8H8_1
      g_ISO_C8H8_41: gmtkn55_DC13:ISO_C8H8_41
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_DC13:o3"
  reference_value: -65.3
  setup:
    reaction_formula: "1 g_o3 + 1 g_c2h2 -> 1 g_o3_c2h2_add"
    reaction_geometries:
      g_o3: gmtkn55_DC13:o3
      g_c2h2: gmtkn55_DC13:c2h2
      g_o3_c2h2_add: gmtkn55_DC13:o3_c2h2_add
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_DC13:o3"
  reference_value: -58.7
  setup:
    reaction_formula: "1 g_o3 + 1 g_c2h4 -> 1 g_o3_c2h4_add"
    reaction_geometries:
      g_o3: gmtkn55_DC13:o3
      g_c2h4: gmtkn55_DC13:c2h4
      g_o3_c2h4_add: gmtkn55_DC13:o3_c2h4_add
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_DC13:C6Cl6"
  reference_value: 152.6
  setup:
    reaction_formula: "1 g_C6Cl6 + 6 g_HCL -> 1 g_C6H6 + 6 g_CL2"
    reaction_geometries:
      g_C6Cl6: gmtkn55_DC13:C6Cl6
      g_HCL: gmtkn55_DC13:HCL
      g_C6H6: gmtkn55_DC13:C6H6
      g_CL2: gmtkn55_DC13:CL2
  tags: ""