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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_BSR36
  references: 
    "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: "Bond-separation reactions of saturated hydrocarbons"
  method_geometry:  
  method_energy: "DLPNO-CCSD(T), TightPNO, CBS(aug-cc-pVTZ/aug-cc-pVQZ)"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 9.54
  setup:
    reaction_formula: "1 g_h1 + 4 g_ch4 -> 5 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_h1: gmtkn55_BSR36:h1
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 9.50
  setup:
    reaction_formula: "1 g_h2 + 4 g_ch4 -> 5 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_h2: gmtkn55_BSR36:h2
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 11.09
  setup:
    reaction_formula: "1 g_h3 + 4 g_ch4 -> 5 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_h3: gmtkn55_BSR36:h3
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 8.85
  setup:
    reaction_formula: "1 g_h4 + 4 g_ch4 -> 5 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_h4: gmtkn55_BSR36:h4
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 8.64
  setup:
    reaction_formula: "1 g_h5 + 4 g_ch4 -> 5 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_h5: gmtkn55_BSR36:h5
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 10.81
  setup:
    reaction_formula: "1 g_h6 + 5 g_ch4 -> 6 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_h6: gmtkn55_BSR36:h6
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 12.74
  setup:
    reaction_formula: "1 g_h7 + 5 g_ch4 -> 6 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_h7: gmtkn55_BSR36:h7
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 11.70
  setup:
    reaction_formula: "1 g_h8 + 5 g_ch4 -> 6 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_h8: gmtkn55_BSR36:h8
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 13.20
  setup:
    reaction_formula: "1 g_h9 + 5 g_ch4 -> 6 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_h9: gmtkn55_BSR36:h9
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 11.07
  setup:
    reaction_formula: "1 g_h10 + 5 g_ch4 -> 6 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_h10: gmtkn55_BSR36:h10
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 12.49
  setup:
    reaction_formula: "1 g_h11 + 5 g_ch4 -> 6 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_h11: gmtkn55_BSR36:h11
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 12.35
  setup:
    reaction_formula: "1 g_h12 + 5 g_ch4 -> 6 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_h12: gmtkn55_BSR36:h12
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 10.99
  setup:
    reaction_formula: "1 g_h13 + 5 g_ch4 -> 6 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_h13: gmtkn55_BSR36:h13
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 9.83
  setup:
    reaction_formula: "1 g_h14 + 5 g_ch4 -> 6 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_h14: gmtkn55_BSR36:h14
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 14.27
  setup:
    reaction_formula: "1 g_h15 + 6 g_ch4 -> 7 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_h15: gmtkn55_BSR36:h15
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 2.24
  setup:
    reaction_formula: "1 g_r1 + 5 g_ch4 -> 5 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_r1: gmtkn55_BSR36:r1
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 10.56
  setup:
    reaction_formula: "1 g_r2 + 6 g_ch4 -> 6 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_r2: gmtkn55_BSR36:r2
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 6.11
  setup:
    reaction_formula: "1 g_r3 + 6 g_ch4 -> 6 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_r3: gmtkn55_BSR36:r3
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "19"
  shortname: "19"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 14.67
  setup:
    reaction_formula: "1 g_r4 + 7 g_ch4 -> 7 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_r4: gmtkn55_BSR36:r4
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "20"
  shortname: "20"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 10.21
  setup:
    reaction_formula: "1 g_r5 + 7 g_ch4 -> 7 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_r5: gmtkn55_BSR36:r5
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "21"
  shortname: "21"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 9.78
  setup:
    reaction_formula: "1 g_r6 + 7 g_ch4 -> 7 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_r6: gmtkn55_BSR36:r6
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "22"
  shortname: "22"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 8.72
  setup:
    reaction_formula: "1 g_r7 + 7 g_ch4 -> 7 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_r7: gmtkn55_BSR36:r7
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "23"
  shortname: "23"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 10.10
  setup:
    reaction_formula: "1 g_r8 + 7 g_ch4 -> 7 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_r8: gmtkn55_BSR36:r8
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "24"
  shortname: "24"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 9.47
  setup:
    reaction_formula: "1 g_r9 + 7 g_ch4 -> 7 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_r9: gmtkn55_BSR36:r9
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "25"
  shortname: "25"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 18.55
  setup:
    reaction_formula: "1 g_r10 + 12 g_ch4 -> 11 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_r10: gmtkn55_BSR36:r10
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "26"
  shortname: "26"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 8.93
  setup:
    reaction_formula: "1 g_r11 + 12 g_ch4 -> 11 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_r11: gmtkn55_BSR36:r11
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "27"
  shortname: "27"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 14.56
  setup:
    reaction_formula: "1 g_r12 + 12 g_ch4 -> 11 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_r12: gmtkn55_BSR36:r12
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "28"
  shortname: "28"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 25.52
  setup:
    reaction_formula: "1 g_r13 + 12 g_ch4 -> 11 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_r13: gmtkn55_BSR36:r13
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "29"
  shortname: "29"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 22.86
  setup:
    reaction_formula: "1 g_r14 + 12 g_ch4 -> 11 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_r14: gmtkn55_BSR36:r14
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "30"
  shortname: "30"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 27.25
  setup:
    reaction_formula: "1 g_r15 + 14 g_ch4 -> 13 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_r15: gmtkn55_BSR36:r15
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "31"
  shortname: "31"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 24.96
  setup:
    reaction_formula: "1 g_r16 + 12 g_ch4 -> 12 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_r16: gmtkn55_BSR36:r16
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "32"
  shortname: "32"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 26.82
  setup:
    reaction_formula: "1 g_c1 + 14 g_ch4 -> 12 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_c1: gmtkn55_BSR36:c1
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "33"
  shortname: "33"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 38.34
  setup:
    reaction_formula: "1 g_c2 + 16 g_ch4 -> 14 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_c2: gmtkn55_BSR36:c2
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "34"
  shortname: "34"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 31.09
  setup:
    reaction_formula: "1 g_c3 + 16 g_ch4 -> 14 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_c3: gmtkn55_BSR36:c3
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "35"
  shortname: "35"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 49.82
  setup:
    reaction_formula: "1 g_c4 + 18 g_ch4 -> 16 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_c4: gmtkn55_BSR36:c4
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "36"
  shortname: "36"
  geometry: "gmtkn55_BSR36:c2h6"
  reference_value: 45.46
  setup:
    reaction_formula: "1 g_c5 + 22 g_ch4 -> 18 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn55_BSR36:c2h6
      g_c5: gmtkn55_BSR36:c5
      g_ch4: gmtkn55_BSR36:ch4
  tags: ""