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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_BUT14DIOL
  references: 
    "10.1021/jp410723v": "S. Kozuch, S. M. Bachrach, J. M. Martin, J. Phys. Chem. A, 2014, 118, 293-303."

  text: "Relative energies in butane-1,4-diol conformers"
  method_geometry: "Taken from Jan Martin paper: J. Phys. Chem. A 2014, 118, 293"
  method_energy: "W1-F12"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 0.15
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B2"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B2: gmtkn55_BUT14DIOL:B2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 0.30
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B3"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B3: gmtkn55_BUT14DIOL:B3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 1.31
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B4"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B4: gmtkn55_BUT14DIOL:B4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 1.44
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B5"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B5: gmtkn55_BUT14DIOL:B5
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 1.72
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B6"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B6: gmtkn55_BUT14DIOL:B6
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.07
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B7"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B7: gmtkn55_BUT14DIOL:B7
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 1.77
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B8"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B8: gmtkn55_BUT14DIOL:B8
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.25
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B9"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B9: gmtkn55_BUT14DIOL:B9
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.03
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B10"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B10: gmtkn55_BUT14DIOL:B10
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.10
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B11"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B11: gmtkn55_BUT14DIOL:B11
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.00
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B12"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B12: gmtkn55_BUT14DIOL:B12
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.15
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B13"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B13: gmtkn55_BUT14DIOL:B13
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.22
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B14"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B14: gmtkn55_BUT14DIOL:B14
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.42
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B15"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B15: gmtkn55_BUT14DIOL:B15
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.23
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B16"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B16: gmtkn55_BUT14DIOL:B16
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.25
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B17"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B17: gmtkn55_BUT14DIOL:B17
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.58
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B18"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B18: gmtkn55_BUT14DIOL:B18
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.59
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B19"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B19: gmtkn55_BUT14DIOL:B19
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "19"
  shortname: "19"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.63
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B20"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B20: gmtkn55_BUT14DIOL:B20
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "20"
  shortname: "20"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.48
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B21"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B21: gmtkn55_BUT14DIOL:B21
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "21"
  shortname: "21"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.74
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B22"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B22: gmtkn55_BUT14DIOL:B22
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "22"
  shortname: "22"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.55
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B23"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B23: gmtkn55_BUT14DIOL:B23
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "23"
  shortname: "23"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.53
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B24"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B24: gmtkn55_BUT14DIOL:B24
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "24"
  shortname: "24"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.72
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B25"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B25: gmtkn55_BUT14DIOL:B25
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "25"
  shortname: "25"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.69
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B26"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B26: gmtkn55_BUT14DIOL:B26
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "26"
  shortname: "26"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.49
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B27"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B27: gmtkn55_BUT14DIOL:B27
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "27"
  shortname: "27"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.72
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B28"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B28: gmtkn55_BUT14DIOL:B28
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "28"
  shortname: "28"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.83
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B29"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B29: gmtkn55_BUT14DIOL:B29
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "29"
  shortname: "29"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.85
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B30"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B30: gmtkn55_BUT14DIOL:B30
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "30"
  shortname: "30"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.85
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B31"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B31: gmtkn55_BUT14DIOL:B31
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "31"
  shortname: "31"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.52
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B32"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B32: gmtkn55_BUT14DIOL:B32
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "32"
  shortname: "32"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.63
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B33"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B33: gmtkn55_BUT14DIOL:B33
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "33"
  shortname: "33"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 3.10
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B34"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B34: gmtkn55_BUT14DIOL:B34
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "34"
  shortname: "34"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.72
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B35"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B35: gmtkn55_BUT14DIOL:B35
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "35"
  shortname: "35"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.83
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B36"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B36: gmtkn55_BUT14DIOL:B36
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "36"
  shortname: "36"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.79
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B37"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B37: gmtkn55_BUT14DIOL:B37
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "37"
  shortname: "37"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 2.79
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B38"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B38: gmtkn55_BUT14DIOL:B38
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "38"
  shortname: "38"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 3.06
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B39"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B39: gmtkn55_BUT14DIOL:B39
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "39"
  shortname: "39"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 3.10
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B40"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B40: gmtkn55_BUT14DIOL:B40
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "40"
  shortname: "40"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 3.30
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B41"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B41: gmtkn55_BUT14DIOL:B41
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "41"
  shortname: "41"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 3.15
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B42"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B42: gmtkn55_BUT14DIOL:B42
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "42"
  shortname: "42"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 3.29
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B43"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B43: gmtkn55_BUT14DIOL:B43
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "43"
  shortname: "43"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 3.59
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B44"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B44: gmtkn55_BUT14DIOL:B44
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "44"
  shortname: "44"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 3.18
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B45"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B45: gmtkn55_BUT14DIOL:B45
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "45"
  shortname: "45"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 3.18
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B46"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B46: gmtkn55_BUT14DIOL:B46
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "46"
  shortname: "46"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 3.37
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B47"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B47: gmtkn55_BUT14DIOL:B47
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "47"
  shortname: "47"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 3.45
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B48"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B48: gmtkn55_BUT14DIOL:B48
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "48"
  shortname: "48"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 3.33
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B49"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B49: gmtkn55_BUT14DIOL:B49
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "49"
  shortname: "49"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 3.33
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B50"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B50: gmtkn55_BUT14DIOL:B50
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "50"
  shortname: "50"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 3.37
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B51"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B51: gmtkn55_BUT14DIOL:B51
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "51"
  shortname: "51"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 3.61
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B52"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B52: gmtkn55_BUT14DIOL:B52
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "52"
  shortname: "52"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 3.42
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B53"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B53: gmtkn55_BUT14DIOL:B53
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "53"
  shortname: "53"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 3.15
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B54"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B54: gmtkn55_BUT14DIOL:B54
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "54"
  shortname: "54"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 3.31
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B55"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B55: gmtkn55_BUT14DIOL:B55
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "55"
  shortname: "55"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 3.45
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B56"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B56: gmtkn55_BUT14DIOL:B56
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "56"
  shortname: "56"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 3.32
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B57"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B57: gmtkn55_BUT14DIOL:B57
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "57"
  shortname: "57"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 3.57
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B58"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B58: gmtkn55_BUT14DIOL:B58
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "58"
  shortname: "58"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 3.52
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B59"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B59: gmtkn55_BUT14DIOL:B59
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "59"
  shortname: "59"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 3.50
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B60"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B60: gmtkn55_BUT14DIOL:B60
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "60"
  shortname: "60"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 3.65
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B61"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B61: gmtkn55_BUT14DIOL:B61
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "61"
  shortname: "61"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 3.78
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B62"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B62: gmtkn55_BUT14DIOL:B62
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "62"
  shortname: "62"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 4.15
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B63"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B63: gmtkn55_BUT14DIOL:B63
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "63"
  shortname: "63"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 4.31
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B64"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B64: gmtkn55_BUT14DIOL:B64
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "64"
  shortname: "64"
  geometry: "gmtkn55_BUT14DIOL:B1"
  reference_value: 4.70
  setup:
    reaction_formula: "1 g_B1 -> 1 g_B65"
    reaction_geometries:
      g_B1: gmtkn55_BUT14DIOL:B1
      g_B65: gmtkn55_BUT14DIOL:B65
  tags: ""