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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN_BSR36
  references: 
    "10.1021/ct9002509": "S. N. Steinmann, G. Csonka, C. Corminboeuf, J. Chem. Theory Comput., 2009, 5, 2950-2958."
    "10.1080/00268976.2010.519729": "Krieg, H.; Grimme, S. Mol. Phys. 2010, 108, 2655-2666."
  text: "bond separation reactions of saturated hydrocarbons"
  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_BSR36:c2h6"
  reference_value: 9.81
  setup:
    reaction_formula: "1 g_h1 + 4 g_ch4 -> 5 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_h1: gmtkn_BSR36:h1
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 9.66
  setup:
    reaction_formula: "1 g_h2 + 4 g_ch4 -> 5 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_h2: gmtkn_BSR36:h2
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 11.37
  setup:
    reaction_formula: "1 g_h3 + 4 g_ch4 -> 5 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_h3: gmtkn_BSR36:h3
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 9.04
  setup:
    reaction_formula: "1 g_h4 + 4 g_ch4 -> 5 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_h4: gmtkn_BSR36:h4
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 8.71
  setup:
    reaction_formula: "1 g_h5 + 4 g_ch4 -> 5 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_h5: gmtkn_BSR36:h5
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 10.91
  setup:
    reaction_formula: "1 g_h6 + 5 g_ch4 -> 6 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_h6: gmtkn_BSR36:h6
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 13.05
  setup:
    reaction_formula: "1 g_h7 + 5 g_ch4 -> 6 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_h7: gmtkn_BSR36:h7
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 11.89
  setup:
    reaction_formula: "1 g_h8 + 5 g_ch4 -> 6 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_h8: gmtkn_BSR36:h8
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 13.53
  setup:
    reaction_formula: "1 g_h9 + 5 g_ch4 -> 6 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_h9: gmtkn_BSR36:h9
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 11.43
  setup:
    reaction_formula: "1 g_h10 + 5 g_ch4 -> 6 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_h10: gmtkn_BSR36:h10
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 12.97
  setup:
    reaction_formula: "1 g_h11 + 5 g_ch4 -> 6 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_h11: gmtkn_BSR36:h11
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 12.77
  setup:
    reaction_formula: "1 g_h12 + 5 g_ch4 -> 6 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_h12: gmtkn_BSR36:h12
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 11.23
  setup:
    reaction_formula: "1 g_h13 + 5 g_ch4 -> 6 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_h13: gmtkn_BSR36:h13
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 10.16
  setup:
    reaction_formula: "1 g_h14 + 5 g_ch4 -> 6 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_h14: gmtkn_BSR36:h14
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 15.05
  setup:
    reaction_formula: "1 g_h15 + 6 g_ch4 -> 7 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_h15: gmtkn_BSR36:h15
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 2.38
  setup:
    reaction_formula: "1 g_r1 + 5 g_ch4 -> 5 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_r1: gmtkn_BSR36:r1
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 10.67
  setup:
    reaction_formula: "1 g_r2 + 6 g_ch4 -> 6 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_r2: gmtkn_BSR36:r2
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 6.35
  setup:
    reaction_formula: "1 g_r3 + 6 g_ch4 -> 6 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_r3: gmtkn_BSR36:r3
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "19"
  shortname: "19"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 14.88
  setup:
    reaction_formula: "1 g_r4 + 7 g_ch4 -> 7 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_r4: gmtkn_BSR36:r4
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "20"
  shortname: "20"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 10.65
  setup:
    reaction_formula: "1 g_r5 + 7 g_ch4 -> 7 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_r5: gmtkn_BSR36:r5
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "21"
  shortname: "21"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 10.11
  setup:
    reaction_formula: "1 g_r6 + 7 g_ch4 -> 7 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_r6: gmtkn_BSR36:r6
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "22"
  shortname: "22"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 9.13
  setup:
    reaction_formula: "1 g_r7 + 7 g_ch4 -> 7 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_r7: gmtkn_BSR36:r7
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "23"
  shortname: "23"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 10.48
  setup:
    reaction_formula: "1 g_r8 + 7 g_ch4 -> 7 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_r8: gmtkn_BSR36:r8
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "24"
  shortname: "24"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 9.82
  setup:
    reaction_formula: "1 g_r9 + 7 g_ch4 -> 7 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_r9: gmtkn_BSR36:r9
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "25"
  shortname: "25"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 19.30
  setup:
    reaction_formula: "1 g_r10 + 12 g_ch4 -> 11 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_r10: gmtkn_BSR36:r10
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "26"
  shortname: "26"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 9.67
  setup:
    reaction_formula: "1 g_r11 + 12 g_ch4 -> 11 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_r11: gmtkn_BSR36:r11
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "27"
  shortname: "27"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 15.19
  setup:
    reaction_formula: "1 g_r12 + 12 g_ch4 -> 11 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_r12: gmtkn_BSR36:r12
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "28"
  shortname: "28"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 26.05
  setup:
    reaction_formula: "1 g_r13 + 12 g_ch4 -> 11 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_r13: gmtkn_BSR36:r13
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "29"
  shortname: "29"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 23.45
  setup:
    reaction_formula: "1 g_r14 + 12 g_ch4 -> 11 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_r14: gmtkn_BSR36:r14
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "30"
  shortname: "30"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 27.96
  setup:
    reaction_formula: "1 g_r15 + 14 g_ch4 -> 13 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_r15: gmtkn_BSR36:r15
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "31"
  shortname: "31"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 25.41
  setup:
    reaction_formula: "1 g_r16 + 12 g_ch4 -> 12 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_r16: gmtkn_BSR36:r16
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "32"
  shortname: "32"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 27.56
  setup:
    reaction_formula: "1 g_c1 + 14 g_ch4 -> 12 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_c1: gmtkn_BSR36:c1
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "33"
  shortname: "33"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 39.56
  setup:
    reaction_formula: "1 g_c2 + 16 g_ch4 -> 14 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_c2: gmtkn_BSR36:c2
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "34"
  shortname: "34"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 32.42
  setup:
    reaction_formula: "1 g_c3 + 16 g_ch4 -> 14 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_c3: gmtkn_BSR36:c3
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "35"
  shortname: "35"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 51.44
  setup:
    reaction_formula: "1 g_c4 + 18 g_ch4 -> 16 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_c4: gmtkn_BSR36:c4
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "36"
  shortname: "36"
  geometry: "gmtkn_BSR36:c2h6"
  reference_value: 47.06
  setup:
    reaction_formula: "1 g_c5 + 22 g_ch4 -> 18 g_c2h6"
    reaction_geometries:
      g_c2h6: gmtkn_BSR36:c2h6
      g_c5: gmtkn_BSR36:c5
      g_ch4: gmtkn_BSR36:ch4
  tags: ""

#===============================================================================
# Alternative data
#===============================================================================

alternative_reference:
  "HF/CBS": !ruby/object:ProtocolDataset::DataSetReference
    method_energy: "Extrapolated from def2-TZVPP and def2-QZVP"
    references:
      "10.1039/C0CP02984J": "L. Goerigk, S. Grimme, Phys. Chem. Chem. Phys., 2011, 13, 6670-6688."
    values: [ -0.37, 1.94, 0.47, 0.52, 3.10, 3.84, 1.46, 2.67, 1.00, -1.17, -2.66, -1.59, 1.16, -0.82, -6.91, -2.24, 4.25, -0.66, 5.55, -1.26, 0.66, -2.12, 0.39, 0.34, 0.48, -11.00, -1.85, 9.67, 5.74, 6.26, 7.74, 9.26, 12.56, 2.91, 15.69, 16.35 ]

  "MP2/CBS": !ruby/object:ProtocolDataset::DataSetReference
    method_energy: "Extrapolated from def2-TZVPP and def2-QZVP"
    references:
      "10.1039/C0CP02984J": "L. Goerigk, S. Grimme, Phys. Chem. Chem. Phys., 2011, 13, 6670-6688."
    values: [ 11.94, 11.40, 13.84, 10.83, 10.04, 12.57, 15.61, 13.97, 16.36, 13.95, 16.23, 15.79, 13.35, 12.30, 19.43, 3.86, 12.93, 8.47, 17.87, 13.96, 12.87, 12.14, 13.37, 12.57, 24.82, 14.70, 19.97, 31.42, 28.87, 34.03, 30.10, 34.71, 49.14, 41.74, 63.43, 59.40 ]

  "SCS-MP2/CBS": !ruby/object:ProtocolDataset::DataSetReference
    method_energy: "Extrapolated from def2-TZVPP and def2-QZVP"
    references:
      "10.1039/C0CP02984J": "L. Goerigk, S. Grimme, Phys. Chem. Chem. Phys., 2011, 13, 6670-6688."
    values: [ 8.97, 9.04, 10.60, 8.30, 8.24, 10.32, 12.12, 11.13, 12.62, 10.33, 11.76, 11.64, 10.35, 9.14, 13.35, 2.31, 10.65, 6.14, 14.66, 10.22, 9.77, 8.65, 10.08, 9.49, 18.82, 8.78, 14.66, 25.79, 23.07, 27.09, 24.41, 28.26, 39.88, 32.28, 51.38, 48.47 ]