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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_RC21
  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: "Fragmentations and rearrangements in radical cations"
  method_geometry: "PBE0-D3(BJ)/def2-TZVP"
  method_energy: |
    Nonrelativistic W1-F12,
    Extrapolation exponent for the CCSDF12CORR=3.38 for reactions containing H and 2nd row atoms only

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1 alpha cleavage"
  shortname: "1"
  geometry: "gmtkn55_RC21:1e"
  reference_value: 23.43
  setup:
    reaction_formula: "1 g_1e -> 1 g_1p1 + 1 g_me"
    reaction_geometries:
      g_1e: gmtkn55_RC21:1e
      g_1p1: gmtkn55_RC21:1p1
      g_me: gmtkn55_RC21:me
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2 alpha cleavage"
  shortname: "2"
  geometry: "gmtkn55_RC21:1e"
  reference_value: 26.66
  setup:
    reaction_formula: "1 g_1e -> 1 g_1p2 + 1 g_1p3"
    reaction_geometries:
      g_1e: gmtkn55_RC21:1e
      g_1p2: gmtkn55_RC21:1p2
      g_1p3: gmtkn55_RC21:1p3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3 alpha cleavage"
  shortname: "3"
  geometry: "gmtkn55_RC21:2e"
  reference_value: 24.74
  setup:
    reaction_formula: "1 g_2e -> 1 g_2p1 + 1 g_me"
    reaction_geometries:
      g_2e: gmtkn55_RC21:2e
      g_2p1: gmtkn55_RC21:2p1
      g_me: gmtkn55_RC21:me
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4 alpha cleavage"
  shortname: "4"
  geometry: "gmtkn55_RC21:2e"
  reference_value: 59.44
  setup:
    reaction_formula: "1 g_2e -> 1 g_2p2 + 1 g_2p3"
    reaction_geometries:
      g_2e: gmtkn55_RC21:2e
      g_2p2: gmtkn55_RC21:2p2
      g_2p3: gmtkn55_RC21:2p3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5 benzylium/tropylium"
  shortname: "5"
  geometry: "gmtkn55_RC21:3e"
  reference_value: 57.93
  setup:
    reaction_formula: "1 g_3e -> 1 g_3p1 + 1 g_3p2"
    reaction_geometries:
      g_3e: gmtkn55_RC21:3e
      g_3p1: gmtkn55_RC21:3p1
      g_3p2: gmtkn55_RC21:3p2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6 benzylium/tropylium"
  shortname: "6"
  geometry: "gmtkn55_RC21:3e"
  reference_value: 36.56
  setup:
    reaction_formula: "1 g_3e -> 1 g_3int1"
    reaction_geometries:
      g_3e: gmtkn55_RC21:3e
      g_3int1: gmtkn55_RC21:3int1
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7 benzylium/tropylium"
  shortname: "7"
  geometry: "gmtkn55_RC21:3e"
  reference_value: 17.91
  setup:
    reaction_formula: "1 g_3e -> 1 g_3int2"
    reaction_geometries:
      g_3e: gmtkn55_RC21:3e
      g_3int2: gmtkn55_RC21:3int2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8 benzylium/tropylium"
  shortname: "8"
  geometry: "gmtkn55_RC21:3e"
  reference_value: 16.80
  setup:
    reaction_formula: "1 g_3e -> 1 g_3int3"
    reaction_geometries:
      g_3e: gmtkn55_RC21:3e
      g_3int3: gmtkn55_RC21:3int3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9 benzylium/tropylium"
  shortname: "9"
  geometry: "gmtkn55_RC21:3e"
  reference_value: 49.85
  setup:
    reaction_formula: "1 g_3e -> 1 g_3p2 + 1 g_3p3"
    reaction_geometries:
      g_3e: gmtkn55_RC21:3e
      g_3p2: gmtkn55_RC21:3p2
      g_3p3: gmtkn55_RC21:3p3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10 allyl cleavage"
  shortname: "10"
  geometry: "gmtkn55_RC21:4e"
  reference_value: 45.16
  setup:
    reaction_formula: "1 g_4e -> 1 g_4p + 1 g_me"
    reaction_geometries:
      g_4e: gmtkn55_RC21:4e
      g_4p: gmtkn55_RC21:4p
      g_me: gmtkn55_RC21:me
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11 alkane cleavage"
  shortname: "11"
  geometry: "gmtkn55_RC21:5e"
  reference_value: 22.24
  setup:
    reaction_formula: "1 g_5e -> 1 g_5p + 1 g_me"
    reaction_geometries:
      g_5e: gmtkn55_RC21:5e
      g_5p: gmtkn55_RC21:5p
      g_me: gmtkn55_RC21:me
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12 2-pentanone"
  shortname: "12"
  geometry: "gmtkn55_RC21:6e"
  reference_value: -6.72
  setup:
    reaction_formula: "1 g_6e -> 1 g_6int"
    reaction_geometries:
      g_6e: gmtkn55_RC21:6e
      g_6int: gmtkn55_RC21:6int
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13 2-pentanone"
  shortname: "13"
  geometry: "gmtkn55_RC21:6e"
  reference_value: 21.21
  setup:
    reaction_formula: "1 g_6e -> 1 g_6p1 + 1 g_ethylene"
    reaction_geometries:
      g_6e: gmtkn55_RC21:6e
      g_6p1: gmtkn55_RC21:6p1
      g_ethylene: gmtkn55_RC21:ethylene
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14 2-pentanone"
  shortname: "14"
  geometry: "gmtkn55_RC21:6e"
  reference_value: 22.03
  setup:
    reaction_formula: "1 g_6e -> 1 g_6p3 + 1 g_me"
    reaction_geometries:
      g_6e: gmtkn55_RC21:6e
      g_6p3: gmtkn55_RC21:6p3
      g_me: gmtkn55_RC21:me
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15 2-pentanone"
  shortname: "15"
  geometry: "gmtkn55_RC21:6e"
  reference_value: 28.12
  setup:
    reaction_formula: "1 g_6e -> 1 g_1p2 + 1 g_pr"
    reaction_geometries:
      g_6e: gmtkn55_RC21:6e
      g_1p2: gmtkn55_RC21:1p2
      g_pr: gmtkn55_RC21:pr
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16 isocrotonic acid"
  shortname: "16"
  geometry: "gmtkn55_RC21:7e"
  reference_value: -0.73
  setup:
    reaction_formula: "1 g_7e -> 1 g_7p1 + 1 g_7p2"
    reaction_geometries:
      g_7e: gmtkn55_RC21:7e
      g_7p1: gmtkn55_RC21:7p1
      g_7p2: gmtkn55_RC21:7p2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17 isocrotonic acid"
  shortname: "17"
  geometry: "gmtkn55_RC21:7e"
  reference_value: 50.66
  setup:
    reaction_formula: "1 g_7e -> 1 g_7p3 + 1 g_7p4"
    reaction_geometries:
      g_7e: gmtkn55_RC21:7e
      g_7p3: gmtkn55_RC21:7p3
      g_7p4: gmtkn55_RC21:7p4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18 isocrotonic acid"
  shortname: "18"
  geometry: "gmtkn55_RC21:7e"
  reference_value: 30.38
  setup:
    reaction_formula: "1 g_7e -> 1 g_7p5 + 1 g_7p6"
    reaction_geometries:
      g_7e: gmtkn55_RC21:7e
      g_7p5: gmtkn55_RC21:7p5
      g_7p6: gmtkn55_RC21:7p6
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "19 Retro Diels Alder"
  shortname: "19"
  geometry: "gmtkn55_RC21:8e"
  reference_value: 49.73
  setup:
    reaction_formula: "1 g_8e -> 1 g_8p1 + 1 g_ethylene"
    reaction_geometries:
      g_8e: gmtkn55_RC21:8e
      g_8p1: gmtkn55_RC21:8p1
      g_ethylene: gmtkn55_RC21:ethylene
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "20 Phenol CO loss"
  shortname: "20"
  geometry: "gmtkn55_RC21:9e"
  reference_value: 32.81
  setup:
    reaction_formula: "1 g_9e -> 1 g_9p1 + 1 g_9p2"
    reaction_geometries:
      g_9e: gmtkn55_RC21:9e
      g_9p1: gmtkn55_RC21:9p1
      g_9p2: gmtkn55_RC21:9p2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "21 Pyridine HCN loss"
  shortname: "21"
  geometry: "gmtkn55_RC21:10e"
  reference_value: 126.56
  setup:
    reaction_formula: "1 g_10e -> 1 g_10p1 + 1 g_10p2"
    reaction_geometries:
      g_10e: gmtkn55_RC21:10e
      g_10p1: gmtkn55_RC21:10p1
      g_10p2: gmtkn55_RC21:10p2
  tags: ""