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

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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN_RSE43
  references: 
    "10.1021/ct9003299": "Neese, F.; Schwabe, T.; Kossmann, S.; Schirmer, B.; Grimme, S. J. Chem. Theory Comput. 2009, 5, 3060-3073."
  text: "radical stabilization energies"
  method_energy: "CCSD(T)/CBS"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn_RSE43:E2"
  reference_value: -15.2
  setup:
    reaction_formula: "1 g_E2 + 1 g_P1 -> 1 g_E1 + 1 g_P2"
    reaction_geometries:
      g_E2: gmtkn_RSE43:E2
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P2: gmtkn_RSE43:P2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn_RSE43:E3"
  reference_value: 1.9
  setup:
    reaction_formula: "1 g_E3 + 1 g_P1 -> 1 g_E1 + 1 g_P3"
    reaction_geometries:
      g_E3: gmtkn_RSE43:E3
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P3: gmtkn_RSE43:P3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn_RSE43:E4"
  reference_value: 6.8
  setup:
    reaction_formula: "1 g_E4 + 1 g_P1 -> 1 g_E1 + 1 g_P4"
    reaction_geometries:
      g_E4: gmtkn_RSE43:E4
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P4: gmtkn_RSE43:P4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn_RSE43:E5"
  reference_value: 7.0
  setup:
    reaction_formula: "1 g_E5 + 1 g_P1 -> 1 g_E1 + 1 g_P5"
    reaction_geometries:
      g_E5: gmtkn_RSE43:E5
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P5: gmtkn_RSE43:P5
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn_RSE43:E6"
  reference_value: 0.1
  setup:
    reaction_formula: "1 g_E6 + 1 g_P1 -> 1 g_E1 + 1 g_P6"
    reaction_geometries:
      g_E6: gmtkn_RSE43:E6
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P6: gmtkn_RSE43:P6
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn_RSE43:E7"
  reference_value: 1.4
  setup:
    reaction_formula: "1 g_E7 + 1 g_P1 -> 1 g_E1 + 1 g_P7"
    reaction_geometries:
      g_E7: gmtkn_RSE43:E7
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P7: gmtkn_RSE43:P7
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn_RSE43:E8"
  reference_value: -3.2
  setup:
    reaction_formula: "1 g_E8 + 1 g_P1 -> 1 g_E1 + 1 g_P8"
    reaction_geometries:
      g_E8: gmtkn_RSE43:E8
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P8: gmtkn_RSE43:P8
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn_RSE43:E9"
  reference_value: -1.3
  setup:
    reaction_formula: "1 g_E9 + 1 g_P1 -> 1 g_E1 + 1 g_P9"
    reaction_geometries:
      g_E9: gmtkn_RSE43:E9
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P9: gmtkn_RSE43:P9
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn_RSE43:E10"
  reference_value: -1.8
  setup:
    reaction_formula: "1 g_E10 + 1 g_P1 -> 1 g_E1 + 1 g_P10"
    reaction_geometries:
      g_E10: gmtkn_RSE43:E10
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P10: gmtkn_RSE43:P10
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn_RSE43:E11"
  reference_value: -17.5
  setup:
    reaction_formula: "1 g_E11 + 1 g_P1 -> 1 g_E1 + 1 g_P11"
    reaction_geometries:
      g_E11: gmtkn_RSE43:E11
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P11: gmtkn_RSE43:P11
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn_RSE43:E12"
  reference_value: -10.0
  setup:
    reaction_formula: "1 g_E12 + 1 g_P1 -> 1 g_E1 + 1 g_P12"
    reaction_geometries:
      g_E12: gmtkn_RSE43:E12
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P12: gmtkn_RSE43:P12
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn_RSE43:E13"
  reference_value: -8.6
  setup:
    reaction_formula: "1 g_E13 + 1 g_P1 -> 1 g_E1 + 1 g_P13"
    reaction_geometries:
      g_E13: gmtkn_RSE43:E13
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P13: gmtkn_RSE43:P13
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn_RSE43:E15"
  reference_value: -6.3
  setup:
    reaction_formula: "1 g_E15 + 1 g_P1 -> 1 g_E1 + 1 g_P15"
    reaction_geometries:
      g_E15: gmtkn_RSE43:E15
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P15: gmtkn_RSE43:P15
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn_RSE43:E16"
  reference_value: -6.3
  setup:
    reaction_formula: "1 g_E16 + 1 g_P1 -> 1 g_E1 + 1 g_P16"
    reaction_geometries:
      g_E16: gmtkn_RSE43:E16
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P16: gmtkn_RSE43:P16
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn_RSE43:E17"
  reference_value: -6.6
  setup:
    reaction_formula: "1 g_E17 + 1 g_P1 -> 1 g_E1 + 1 g_P17"
    reaction_geometries:
      g_E17: gmtkn_RSE43:E17
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P17: gmtkn_RSE43:P17
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn_RSE43:E18"
  reference_value: -6.4
  setup:
    reaction_formula: "1 g_E18 + 1 g_P1 -> 1 g_E1 + 1 g_P18"
    reaction_geometries:
      g_E18: gmtkn_RSE43:E18
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P18: gmtkn_RSE43:P18
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn_RSE43:E19"
  reference_value: -3.0
  setup:
    reaction_formula: "1 g_E19 + 1 g_P1 -> 1 g_E1 + 1 g_P19"
    reaction_geometries:
      g_E19: gmtkn_RSE43:E19
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P19: gmtkn_RSE43:P19
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn_RSE43:E20"
  reference_value: -3.9
  setup:
    reaction_formula: "1 g_E20 + 1 g_P1 -> 1 g_E1 + 1 g_P20"
    reaction_geometries:
      g_E20: gmtkn_RSE43:E20
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P20: gmtkn_RSE43:P20
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "19"
  shortname: "19"
  geometry: "gmtkn_RSE43:E21"
  reference_value: -12.0
  setup:
    reaction_formula: "1 g_E21 + 1 g_P1 -> 1 g_E1 + 1 g_P21"
    reaction_geometries:
      g_E21: gmtkn_RSE43:E21
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P21: gmtkn_RSE43:P21
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "20"
  shortname: "20"
  geometry: "gmtkn_RSE43:E22"
  reference_value: 4.7
  setup:
    reaction_formula: "1 g_E22 + 1 g_P1 -> 1 g_E1 + 1 g_P22"
    reaction_geometries:
      g_E22: gmtkn_RSE43:E22
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P22: gmtkn_RSE43:P22
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "21"
  shortname: "21"
  geometry: "gmtkn_RSE43:E23"
  reference_value: -12.6
  setup:
    reaction_formula: "1 g_E23 + 1 g_P1 -> 1 g_E1 + 1 g_P23"
    reaction_geometries:
      g_E23: gmtkn_RSE43:E23
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P23: gmtkn_RSE43:P23
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "22"
  shortname: "22"
  geometry: "gmtkn_RSE43:E24"
  reference_value: -11.1
  setup:
    reaction_formula: "1 g_E24 + 1 g_P1 -> 1 g_E1 + 1 g_P24"
    reaction_geometries:
      g_E24: gmtkn_RSE43:E24
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P24: gmtkn_RSE43:P24
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "23"
  shortname: "23"
  geometry: "gmtkn_RSE43:E25"
  reference_value: -8.6
  setup:
    reaction_formula: "1 g_E25 + 1 g_P1 -> 1 g_E1 + 1 g_P25"
    reaction_geometries:
      g_E25: gmtkn_RSE43:E25
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P25: gmtkn_RSE43:P25
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "24"
  shortname: "24"
  geometry: "gmtkn_RSE43:E26"
  reference_value: -12.8
  setup:
    reaction_formula: "1 g_E26 + 1 g_P1 -> 1 g_E1 + 1 g_P26"
    reaction_geometries:
      g_E26: gmtkn_RSE43:E26
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P26: gmtkn_RSE43:P26
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "25"
  shortname: "25"
  geometry: "gmtkn_RSE43:E27"
  reference_value: -3.3
  setup:
    reaction_formula: "1 g_E27 + 1 g_P1 -> 1 g_E1 + 1 g_P27"
    reaction_geometries:
      g_E27: gmtkn_RSE43:E27
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P27: gmtkn_RSE43:P27
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "26"
  shortname: "26"
  geometry: "gmtkn_RSE43:E28"
  reference_value: -3.9
  setup:
    reaction_formula: "1 g_E28 + 1 g_P1 -> 1 g_E1 + 1 g_P28"
    reaction_geometries:
      g_E28: gmtkn_RSE43:E28
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P28: gmtkn_RSE43:P28
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "27"
  shortname: "27"
  geometry: "gmtkn_RSE43:E29"
  reference_value: -2.7
  setup:
    reaction_formula: "1 g_E29 + 1 g_P1 -> 1 g_E1 + 1 g_P29"
    reaction_geometries:
      g_E29: gmtkn_RSE43:E29
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P29: gmtkn_RSE43:P29
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "28"
  shortname: "28"
  geometry: "gmtkn_RSE43:E30"
  reference_value: -5.9
  setup:
    reaction_formula: "1 g_E30 + 1 g_P1 -> 1 g_E1 + 1 g_P30"
    reaction_geometries:
      g_E30: gmtkn_RSE43:E30
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P30: gmtkn_RSE43:P30
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "29"
  shortname: "29"
  geometry: "gmtkn_RSE43:E31"
  reference_value: -6.2
  setup:
    reaction_formula: "1 g_E31 + 1 g_P1 -> 1 g_E1 + 1 g_P31"
    reaction_geometries:
      g_E31: gmtkn_RSE43:E31
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P31: gmtkn_RSE43:P31
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "30"
  shortname: "30"
  geometry: "gmtkn_RSE43:E32"
  reference_value: -4.2
  setup:
    reaction_formula: "1 g_E32 + 1 g_P1 -> 1 g_E1 + 1 g_P32"
    reaction_geometries:
      g_E32: gmtkn_RSE43:E32
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P32: gmtkn_RSE43:P32
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "31"
  shortname: "31"
  geometry: "gmtkn_RSE43:E33"
  reference_value: 0.7
  setup:
    reaction_formula: "1 g_E33 + 1 g_P1 -> 1 g_E1 + 1 g_P33"
    reaction_geometries:
      g_E33: gmtkn_RSE43:E33
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P33: gmtkn_RSE43:P33
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "32"
  shortname: "32"
  geometry: "gmtkn_RSE43:E34"
  reference_value: -10.8
  setup:
    reaction_formula: "1 g_E34 + 1 g_P1 -> 1 g_E1 + 1 g_P34"
    reaction_geometries:
      g_E34: gmtkn_RSE43:E34
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P34: gmtkn_RSE43:P34
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "33"
  shortname: "33"
  geometry: "gmtkn_RSE43:E35"
  reference_value: -8.4
  setup:
    reaction_formula: "1 g_E35 + 1 g_P1 -> 1 g_E1 + 1 g_P35"
    reaction_geometries:
      g_E35: gmtkn_RSE43:E35
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P35: gmtkn_RSE43:P35
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "34"
  shortname: "34"
  geometry: "gmtkn_RSE43:E36"
  reference_value: 2.7
  setup:
    reaction_formula: "1 g_E36 + 1 g_P1 -> 1 g_E1 + 1 g_P36"
    reaction_geometries:
      g_E36: gmtkn_RSE43:E36
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P36: gmtkn_RSE43:P36
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "35"
  shortname: "35"
  geometry: "gmtkn_RSE43:E37"
  reference_value: -9.4
  setup:
    reaction_formula: "1 g_E37 + 1 g_P1 -> 1 g_E1 + 1 g_P37"
    reaction_geometries:
      g_E37: gmtkn_RSE43:E37
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P37: gmtkn_RSE43:P37
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "36"
  shortname: "36"
  geometry: "gmtkn_RSE43:E38"
  reference_value: 0.0
  setup:
    reaction_formula: "1 g_E38 + 1 g_P1 -> 1 g_E1 + 1 g_P38"
    reaction_geometries:
      g_E38: gmtkn_RSE43:E38
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P38: gmtkn_RSE43:P38
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "37"
  shortname: "37"
  geometry: "gmtkn_RSE43:E39"
  reference_value: -2.9
  setup:
    reaction_formula: "1 g_E39 + 1 g_P1 -> 1 g_E1 + 1 g_P39"
    reaction_geometries:
      g_E39: gmtkn_RSE43:E39
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P39: gmtkn_RSE43:P39
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "38"
  shortname: "38"
  geometry: "gmtkn_RSE43:E40"
  reference_value: -22.5
  setup:
    reaction_formula: "1 g_E40 + 1 g_P1 -> 1 g_E1 + 1 g_P40"
    reaction_geometries:
      g_E40: gmtkn_RSE43:E40
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P40: gmtkn_RSE43:P40
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "39"
  shortname: "39"
  geometry: "gmtkn_RSE43:E41"
  reference_value: -24.1
  setup:
    reaction_formula: "1 g_E41 + 1 g_P1 -> 1 g_E1 + 1 g_P41"
    reaction_geometries:
      g_E41: gmtkn_RSE43:E41
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P41: gmtkn_RSE43:P41
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "40"
  shortname: "40"
  geometry: "gmtkn_RSE43:E42"
  reference_value: -25.4
  setup:
    reaction_formula: "1 g_E42 + 1 g_P1 -> 1 g_E1 + 1 g_P42"
    reaction_geometries:
      g_E42: gmtkn_RSE43:E42
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P42: gmtkn_RSE43:P42
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "41"
  shortname: "41"
  geometry: "gmtkn_RSE43:E43"
  reference_value: -13.1
  setup:
    reaction_formula: "1 g_E43 + 1 g_P1 -> 1 g_E1 + 1 g_P43"
    reaction_geometries:
      g_E43: gmtkn_RSE43:E43
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P43: gmtkn_RSE43:P43
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "42"
  shortname: "42"
  geometry: "gmtkn_RSE43:E44"
  reference_value: -6.4
  setup:
    reaction_formula: "1 g_E44 + 1 g_P1 -> 1 g_E1 + 1 g_P44"
    reaction_geometries:
      g_E44: gmtkn_RSE43:E44
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P44: gmtkn_RSE43:P44
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "43"
  shortname: "43"
  geometry: "gmtkn_RSE43:E45"
  reference_value: -2.3
  setup:
    reaction_formula: "1 g_E45 + 1 g_P1 -> 1 g_E1 + 1 g_P45"
    reaction_geometries:
      g_E45: gmtkn_RSE43:E45
      g_P1: gmtkn_RSE43:P1
      g_E1: gmtkn_RSE43:E1
      g_P45: gmtkn_RSE43:P45
  tags: ""