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

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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN_G2RC
  references: 
    "10.1063/1.473182": "Curtiss, L. A..; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 106, 1063-1079."
  text: "reaction energies of selected G2-97 systems"
  method_energy: "back-corrected experimental values"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn_G2RC:118"
  reference_value: -0.96
  setup:
    reaction_formula: "1 g_118 -> 1 g_117 + 1 g_13"
    reaction_geometries:
      g_118: gmtkn_G2RC:118
      g_117: gmtkn_G2RC:117
      g_13: gmtkn_G2RC:13
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn_G2RC:40"
  reference_value: -2.03
  setup:
    reaction_formula: "1 g_40 + 1 g_1 -> 1 g_104"
    reaction_geometries:
      g_40: gmtkn_G2RC:40
      g_1: gmtkn_G2RC:1
      g_104: gmtkn_G2RC:104
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn_G2RC:113"
  reference_value: -2.55
  setup:
    reaction_formula: "1 g_113 -> 1 g_30 + 1 g_8"
    reaction_geometries:
      g_113: gmtkn_G2RC:113
      g_30: gmtkn_G2RC:30
      g_8: gmtkn_G2RC:8
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn_G2RC:52"
  reference_value: -3.88
  setup:
    reaction_formula: "1 g_52 + 1 g_1 -> 2 g_18"
    reaction_geometries:
      g_52: gmtkn_G2RC:52
      g_1: gmtkn_G2RC:1
      g_18: gmtkn_G2RC:18
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn_G2RC:30"
  reference_value: -7.01
  setup:
    reaction_formula: "1 g_30 + 1 g_13 -> 1 g_40 + 1 g_1"
    reaction_geometries:
      g_30: gmtkn_G2RC:30
      g_13: gmtkn_G2RC:13
      g_40: gmtkn_G2RC:40
      g_1: gmtkn_G2RC:1
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn_G2RC:128"
  reference_value: -9.96
  setup:
    reaction_formula: "1 g_128 + 1 g_13 -> 1 g_126 + 1 g_22"
    reaction_geometries:
      g_128: gmtkn_G2RC:128
      g_13: gmtkn_G2RC:13
      g_126: gmtkn_G2RC:126
      g_22: gmtkn_G2RC:22
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn_G2RC:100"
  reference_value: -20.13
  setup:
    reaction_formula: "1 g_100 + 1 g_13 -> 1 g_106"
    reaction_geometries:
      g_100: gmtkn_G2RC:100
      g_13: gmtkn_G2RC:13
      g_106: gmtkn_G2RC:106
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn_G2RC:25"
  reference_value: -25.37
  setup:
    reaction_formula: "1 g_25 + 1 g_14 -> 1 g_121"
    reaction_geometries:
      g_25: gmtkn_G2RC:25
      g_14: gmtkn_G2RC:14
      g_121: gmtkn_G2RC:121
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn_G2RC:39"
  reference_value: -26.42
  setup:
    reaction_formula: "1 g_39 + 1 g_45 -> 2 g_51"
    reaction_geometries:
      g_39: gmtkn_G2RC:39
      g_45: gmtkn_G2RC:45
      g_51: gmtkn_G2RC:51
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn_G2RC:58"
  reference_value: -26.85
  setup:
    reaction_formula: "1 g_58 + 1 g_59 -> 1 g_57 + 1 g_60"
    reaction_geometries:
      g_58: gmtkn_G2RC:58
      g_59: gmtkn_G2RC:59
      g_57: gmtkn_G2RC:57
      g_60: gmtkn_G2RC:60
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn_G2RC:67"
  reference_value: -26.33
  setup:
    reaction_formula: "1 g_67 + 1 g_61 -> 1 g_66 + 1 g_62"
    reaction_geometries:
      g_67: gmtkn_G2RC:67
      g_61: gmtkn_G2RC:61
      g_66: gmtkn_G2RC:66
      g_62: gmtkn_G2RC:62
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn_G2RC:32"
  reference_value: -29.23
  setup:
    reaction_formula: "1 g_32 + 1 g_1 -> 1 g_33"
    reaction_geometries:
      g_32: gmtkn_G2RC:32
      g_1: gmtkn_G2RC:1
      g_33: gmtkn_G2RC:33
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn_G2RC:25"
  reference_value: -32.73
  setup:
    reaction_formula: "1 g_25 + 1 g_26 -> 1 g_88"
    reaction_geometries:
      g_25: gmtkn_G2RC:25
      g_26: gmtkn_G2RC:26
      g_88: gmtkn_G2RC:88
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn_G2RC:47"
  reference_value: -33.91
  setup:
    reaction_formula: "1 g_47 + 3 g_1 -> 1 g_18 + 1 g_13"
    reaction_geometries:
      g_47: gmtkn_G2RC:47
      g_1: gmtkn_G2RC:1
      g_18: gmtkn_G2RC:18
      g_13: gmtkn_G2RC:13
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn_G2RC:34"
  reference_value: -38.87
  setup:
    reaction_formula: "1 g_34 + 3 g_1 -> 2 g_11"
    reaction_geometries:
      g_34: gmtkn_G2RC:34
      g_1: gmtkn_G2RC:1
      g_11: gmtkn_G2RC:11
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn_G2RC:8"
  reference_value: -47.08
  setup:
    reaction_formula: "1 g_8 + 2 g_45 -> 1 g_97 + 2 g_22"
    reaction_geometries:
      g_8: gmtkn_G2RC:8
      g_45: gmtkn_G2RC:45
      g_97: gmtkn_G2RC:97
      g_22: gmtkn_G2RC:22
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn_G2RC:25"
  reference_value: -48.42
  setup:
    reaction_formula: "1 g_25 + 1 g_1 -> 1 g_26"
    reaction_geometries:
      g_25: gmtkn_G2RC:25
      g_1: gmtkn_G2RC:1
      g_26: gmtkn_G2RC:26
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn_G2RC:56"
  reference_value: -60.47
  setup:
    reaction_formula: "1 g_56 + 3 g_1 -> 1 g_21 + 2 g_13"
    reaction_geometries:
      g_56: gmtkn_G2RC:56
      g_1: gmtkn_G2RC:1
      g_21: gmtkn_G2RC:21
      g_13: gmtkn_G2RC:13
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "19"
  shortname: "19"
  geometry: "gmtkn_G2RC:30"
  reference_value: -64.78
  setup:
    reaction_formula: "1 g_30 + 3 g_1 -> 1 g_13 + 1 g_8"
    reaction_geometries:
      g_30: gmtkn_G2RC:30
      g_1: gmtkn_G2RC:1
      g_13: gmtkn_G2RC:13
      g_8: gmtkn_G2RC:8
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "20"
  shortname: "20"
  geometry: "gmtkn_G2RC:73"
  reference_value: -68.72
  setup:
    reaction_formula: "1 g_73 + 1 g_1 -> 1 g_39 + 1 g_13"
    reaction_geometries:
      g_73: gmtkn_G2RC:73
      g_1: gmtkn_G2RC:1
      g_39: gmtkn_G2RC:39
      g_13: gmtkn_G2RC:13
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "21"
  shortname: "21"
  geometry: "gmtkn_G2RC:68"
  reference_value: -80.74
  setup:
    reaction_formula: "1 g_68 + 1 g_1 -> 1 g_34 + 1 g_13"
    reaction_geometries:
      g_68: gmtkn_G2RC:68
      g_1: gmtkn_G2RC:1
      g_34: gmtkn_G2RC:34
      g_13: gmtkn_G2RC:13
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "22"
  shortname: "22"
  geometry: "gmtkn_G2RC:26"
  reference_value: -109.06
  setup:
    reaction_formula: "1 g_26 + 1 g_6 -> 1 g_82"
    reaction_geometries:
      g_26: gmtkn_G2RC:26
      g_6: gmtkn_G2RC:6
      g_82: gmtkn_G2RC:82
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "23"
  shortname: "23"
  geometry: "gmtkn_G2RC:1"
  reference_value: -134.29
  setup:
    reaction_formula: "1 g_1 + 1 g_39 -> 2 g_14"
    reaction_geometries:
      g_1: gmtkn_G2RC:1
      g_39: gmtkn_G2RC:39
      g_14: gmtkn_G2RC:14
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "24"
  shortname: "24"
  geometry: "gmtkn_G2RC:25"
  reference_value: -151.57
  setup:
    reaction_formula: "3 g_25 -> 1 g_94"
    reaction_geometries:
      g_25: gmtkn_G2RC:25
      g_94: gmtkn_G2RC:94
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "25"
  shortname: "25"
  geometry: "gmtkn_G2RC:23"
  reference_value: -212.70
  setup:
    reaction_formula: "1 g_23 + 1 g_39 -> 2 g_24"
    reaction_geometries:
      g_23: gmtkn_G2RC:23
      g_39: gmtkn_G2RC:39
      g_24: gmtkn_G2RC:24
  tags: ""