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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_MCONF
  references: 
    "10.1021/jp312644t": "U. R. Fogueri, S. Kozuch, A. Karton and J. M. L. Martin, J. Phys. Chem. A, 2013, 117, 2269-2277."

  text: "Relative energies in melatonin conformers"
  method_geometry: "SCS-MP2/cc-pVTZ"
  method_energy: |
    DLPNO-CCSD(T) TightPNO settings CBS(aug-cc-pVTZ/aug-cc-pVQZ)
    estimated uncertainty: +/- 0.1 kcal/mol

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 0.39
  setup:
    reaction_formula: "1 g_1 -> 1 g_2"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_2: gmtkn55_MCONF:2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 1.74
  setup:
    reaction_formula: "1 g_1 -> 1 g_3"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_3: gmtkn55_MCONF:3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 1.16
  setup:
    reaction_formula: "1 g_1 -> 1 g_4"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_4: gmtkn55_MCONF:4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 2.20
  setup:
    reaction_formula: "1 g_1 -> 1 g_5"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_5: gmtkn55_MCONF:5
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 2.20
  setup:
    reaction_formula: "1 g_1 -> 1 g_6"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_6: gmtkn55_MCONF:6
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 2.68
  setup:
    reaction_formula: "1 g_1 -> 1 g_7"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_7: gmtkn55_MCONF:7
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 2.92
  setup:
    reaction_formula: "1 g_1 -> 1 g_8"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_8: gmtkn55_MCONF:8
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 2.23
  setup:
    reaction_formula: "1 g_1 -> 1 g_9"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_9: gmtkn55_MCONF:9
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 2.84
  setup:
    reaction_formula: "1 g_1 -> 1 g_10"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_10: gmtkn55_MCONF:10
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 4.24
  setup:
    reaction_formula: "1 g_1 -> 1 g_11"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_11: gmtkn55_MCONF:11
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 4.45
  setup:
    reaction_formula: "1 g_1 -> 1 g_12"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_12: gmtkn55_MCONF:12
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 3.60
  setup:
    reaction_formula: "1 g_1 -> 1 g_13"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_13: gmtkn55_MCONF:13
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 2.25
  setup:
    reaction_formula: "1 g_1 -> 1 g_14"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_14: gmtkn55_MCONF:14
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 3.74
  setup:
    reaction_formula: "1 g_1 -> 1 g_15"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_15: gmtkn55_MCONF:15
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 5.00
  setup:
    reaction_formula: "1 g_1 -> 1 g_16"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_16: gmtkn55_MCONF:16
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 5.11
  setup:
    reaction_formula: "1 g_1 -> 1 g_17"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_17: gmtkn55_MCONF:17
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 3.18
  setup:
    reaction_formula: "1 g_1 -> 1 g_18"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_18: gmtkn55_MCONF:18
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 3.83
  setup:
    reaction_formula: "1 g_1 -> 1 g_19"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_19: gmtkn55_MCONF:19
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "19"
  shortname: "19"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 3.80
  setup:
    reaction_formula: "1 g_1 -> 1 g_20"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_20: gmtkn55_MCONF:20
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "20"
  shortname: "20"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 3.11
  setup:
    reaction_formula: "1 g_1 -> 1 g_21"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_21: gmtkn55_MCONF:21
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "21"
  shortname: "21"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 5.27
  setup:
    reaction_formula: "1 g_1 -> 1 g_22"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_22: gmtkn55_MCONF:22
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "22"
  shortname: "22"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 5.31
  setup:
    reaction_formula: "1 g_1 -> 1 g_23"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_23: gmtkn55_MCONF:23
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "23"
  shortname: "23"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 4.50
  setup:
    reaction_formula: "1 g_1 -> 1 g_24"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_24: gmtkn55_MCONF:24
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "24"
  shortname: "24"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 3.85
  setup:
    reaction_formula: "1 g_1 -> 1 g_25"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_25: gmtkn55_MCONF:25
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "25"
  shortname: "25"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 4.55
  setup:
    reaction_formula: "1 g_1 -> 1 g_26"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_26: gmtkn55_MCONF:26
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "26"
  shortname: "26"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 4.76
  setup:
    reaction_formula: "1 g_1 -> 1 g_27"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_27: gmtkn55_MCONF:27
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "27"
  shortname: "27"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 4.37
  setup:
    reaction_formula: "1 g_1 -> 1 g_28"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_28: gmtkn55_MCONF:28
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "28"
  shortname: "28"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 5.27
  setup:
    reaction_formula: "1 g_1 -> 1 g_29"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_29: gmtkn55_MCONF:29
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "29"
  shortname: "29"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 5.67
  setup:
    reaction_formula: "1 g_1 -> 1 g_30"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_30: gmtkn55_MCONF:30
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "30"
  shortname: "30"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 4.86
  setup:
    reaction_formula: "1 g_1 -> 1 g_31"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_31: gmtkn55_MCONF:31
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "31"
  shortname: "31"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 6.24
  setup:
    reaction_formula: "1 g_1 -> 1 g_32"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_32: gmtkn55_MCONF:32
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "32"
  shortname: "32"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 6.26
  setup:
    reaction_formula: "1 g_1 -> 1 g_33"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_33: gmtkn55_MCONF:33
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "33"
  shortname: "33"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 5.85
  setup:
    reaction_formula: "1 g_1 -> 1 g_34"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_34: gmtkn55_MCONF:34
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "34"
  shortname: "34"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 5.37
  setup:
    reaction_formula: "1 g_1 -> 1 g_35"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_35: gmtkn55_MCONF:35
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "35"
  shortname: "35"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 5.53
  setup:
    reaction_formula: "1 g_1 -> 1 g_36"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_36: gmtkn55_MCONF:36
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "36"
  shortname: "36"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 7.53
  setup:
    reaction_formula: "1 g_1 -> 1 g_37"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_37: gmtkn55_MCONF:37
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "37"
  shortname: "37"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 5.88
  setup:
    reaction_formula: "1 g_1 -> 1 g_38"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_38: gmtkn55_MCONF:38
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "38"
  shortname: "38"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 5.58
  setup:
    reaction_formula: "1 g_1 -> 1 g_39"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_39: gmtkn55_MCONF:39
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "39"
  shortname: "39"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 6.98
  setup:
    reaction_formula: "1 g_1 -> 1 g_40"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_40: gmtkn55_MCONF:40
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "40"
  shortname: "40"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 7.07
  setup:
    reaction_formula: "1 g_1 -> 1 g_41"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_41: gmtkn55_MCONF:41
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "41"
  shortname: "41"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 6.39
  setup:
    reaction_formula: "1 g_1 -> 1 g_42"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_42: gmtkn55_MCONF:42
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "42"
  shortname: "42"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 7.32
  setup:
    reaction_formula: "1 g_1 -> 1 g_43"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_43: gmtkn55_MCONF:43
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "43"
  shortname: "43"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 7.39
  setup:
    reaction_formula: "1 g_1 -> 1 g_44"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_44: gmtkn55_MCONF:44
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "44"
  shortname: "44"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 6.18
  setup:
    reaction_formula: "1 g_1 -> 1 g_45"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_45: gmtkn55_MCONF:45
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "45"
  shortname: "45"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 7.82
  setup:
    reaction_formula: "1 g_1 -> 1 g_46"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_46: gmtkn55_MCONF:46
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "46"
  shortname: "46"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 7.89
  setup:
    reaction_formula: "1 g_1 -> 1 g_47"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_47: gmtkn55_MCONF:47
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "47"
  shortname: "47"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 6.74
  setup:
    reaction_formula: "1 g_1 -> 1 g_48"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_48: gmtkn55_MCONF:48
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "48"
  shortname: "48"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 8.19
  setup:
    reaction_formula: "1 g_1 -> 1 g_49"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_49: gmtkn55_MCONF:49
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "49"
  shortname: "49"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 8.20
  setup:
    reaction_formula: "1 g_1 -> 1 g_50"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_50: gmtkn55_MCONF:50
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "50"
  shortname: "50"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 7.28
  setup:
    reaction_formula: "1 g_1 -> 1 g_51"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_51: gmtkn55_MCONF:51
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "51"
  shortname: "51"
  geometry: "gmtkn55_MCONF:1"
  reference_value: 8.75
  setup:
    reaction_formula: "1 g_1 -> 1 g_52"
    reaction_geometries:
      g_1: gmtkn55_MCONF:1
      g_52: gmtkn55_MCONF:52
  tags: ""