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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_YBDE18
  references: 
    "10.1021/ct300457c": "Y. Zhao, H. T. Ng, R. Peverati, D. G. Truhlar, J. Chem. Theory Comput. 2012, 8, 8, 2824–2834"
    "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-dissociation energies in ylides"
  method_geometry: "from Truhlar et al JCTC 2012, 8, 2824: MP2/aug-cc-pVTZ"
  method_energy: "W2-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_YBDE18:f2s-cbh22"
  reference_value: 57.17
  setup:
    reaction_formula: "1 g_f2s-cbh22 -> 1 g_f2s + 1 g_cbh22"
    reaction_geometries:
      g_f2s-cbh22: gmtkn55_YBDE18:f2s-cbh22
      g_f2s: gmtkn55_YBDE18:f2s
      g_cbh22: gmtkn55_YBDE18:cbh22
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_YBDE18:f2s-ch2"
  reference_value: 91.14
  setup:
    reaction_formula: "1 g_f2s-ch2 -> 1 g_f2s + 1 g_ch2"
    reaction_geometries:
      g_f2s-ch2: gmtkn55_YBDE18:f2s-ch2
      g_f2s: gmtkn55_YBDE18:f2s
      g_ch2: gmtkn55_YBDE18:ch2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_YBDE18:h2s-cbh22"
  reference_value: 20.96
  setup:
    reaction_formula: "1 g_h2s-cbh22 -> 1 g_h2s + 1 g_cbh22"
    reaction_geometries:
      g_h2s-cbh22: gmtkn55_YBDE18:h2s-cbh22
      g_h2s: gmtkn55_YBDE18:h2s
      g_cbh22: gmtkn55_YBDE18:cbh22
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_YBDE18:h2s-ch2"
  reference_value: 36.40
  setup:
    reaction_formula: "1 g_h2s-ch2 -> 1 g_h2s + 1 g_ch2"
    reaction_geometries:
      g_h2s-ch2: gmtkn55_YBDE18:h2s-ch2
      g_h2s: gmtkn55_YBDE18:h2s
      g_ch2: gmtkn55_YBDE18:ch2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_YBDE18:me2s-cbh22"
  reference_value: 38.99
  setup:
    reaction_formula: "1 g_me2s-cbh22 -> 1 g_me2s + 1 g_cbh22"
    reaction_geometries:
      g_me2s-cbh22: gmtkn55_YBDE18:me2s-cbh22
      g_me2s: gmtkn55_YBDE18:me2s
      g_cbh22: gmtkn55_YBDE18:cbh22
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_YBDE18:me2s-ch2"
  reference_value: 51.74
  setup:
    reaction_formula: "1 g_me2s-ch2 -> 1 g_me2s + 1 g_ch2"
    reaction_geometries:
      g_me2s-ch2: gmtkn55_YBDE18:me2s-ch2
      g_me2s: gmtkn55_YBDE18:me2s
      g_ch2: gmtkn55_YBDE18:ch2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_YBDE18:nf3-cbh22"
  reference_value: 12.31
  setup:
    reaction_formula: "1 g_nf3-cbh22 -> 1 g_nf3 + 1 g_cbh22"
    reaction_geometries:
      g_nf3-cbh22: gmtkn55_YBDE18:nf3-cbh22
      g_nf3: gmtkn55_YBDE18:nf3
      g_cbh22: gmtkn55_YBDE18:cbh22
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_YBDE18:nf3-ch2"
  reference_value: 53.73
  setup:
    reaction_formula: "1 g_nf3-ch2 -> 1 g_nf3 + 1 g_ch2"
    reaction_geometries:
      g_nf3-ch2: gmtkn55_YBDE18:nf3-ch2
      g_nf3: gmtkn55_YBDE18:nf3
      g_ch2: gmtkn55_YBDE18:ch2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_YBDE18:nh3-cbh22"
  reference_value: 32.58
  setup:
    reaction_formula: "1 g_nh3-cbh22 -> 1 g_nh3 + 1 g_cbh22"
    reaction_geometries:
      g_nh3-cbh22: gmtkn55_YBDE18:nh3-cbh22
      g_nh3: gmtkn55_YBDE18:nh3
      g_cbh22: gmtkn55_YBDE18:cbh22
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_YBDE18:nh3-ch2"
  reference_value: 28.87
  setup:
    reaction_formula: "1 g_nh3-ch2 -> 1 g_nh3 + 1 g_ch2"
    reaction_geometries:
      g_nh3-ch2: gmtkn55_YBDE18:nh3-ch2
      g_nh3: gmtkn55_YBDE18:nh3
      g_ch2: gmtkn55_YBDE18:ch2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_YBDE18:nme3-cbh22"
  reference_value: 42.11
  setup:
    reaction_formula: "1 g_nme3-cbh22 -> 1 g_nme3 + 1 g_cbh22"
    reaction_geometries:
      g_nme3-cbh22: gmtkn55_YBDE18:nme3-cbh22
      g_nme3: gmtkn55_YBDE18:nme3
      g_cbh22: gmtkn55_YBDE18:cbh22
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_YBDE18:nme3-ch2"
  reference_value: 42.81
  setup:
    reaction_formula: "1 g_nme3-ch2 -> 1 g_nme3 + 1 g_ch2"
    reaction_geometries:
      g_nme3-ch2: gmtkn55_YBDE18:nme3-ch2
      g_nme3: gmtkn55_YBDE18:nme3
      g_ch2: gmtkn55_YBDE18:ch2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_YBDE18:pf3-cbh22"
  reference_value: 52.28
  setup:
    reaction_formula: "1 g_pf3-cbh22 -> 1 g_pf3 + 1 g_cbh22"
    reaction_geometries:
      g_pf3-cbh22: gmtkn55_YBDE18:pf3-cbh22
      g_pf3: gmtkn55_YBDE18:pf3
      g_cbh22: gmtkn55_YBDE18:cbh22
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn55_YBDE18:pf3-ch2"
  reference_value: 76.37
  setup:
    reaction_formula: "1 g_pf3-ch2 -> 1 g_pf3 + 1 g_ch2"
    reaction_geometries:
      g_pf3-ch2: gmtkn55_YBDE18:pf3-ch2
      g_pf3: gmtkn55_YBDE18:pf3
      g_ch2: gmtkn55_YBDE18:ch2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn55_YBDE18:ph3-cbh22"
  reference_value: 44.80
  setup:
    reaction_formula: "1 g_ph3-cbh22 -> 1 g_ph3 + 1 g_cbh22"
    reaction_geometries:
      g_ph3-cbh22: gmtkn55_YBDE18:ph3-cbh22
      g_ph3: gmtkn55_YBDE18:ph3
      g_cbh22: gmtkn55_YBDE18:cbh22
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn55_YBDE18:ph3-ch2"
  reference_value: 60.11
  setup:
    reaction_formula: "1 g_ph3-ch2 -> 1 g_ph3 + 1 g_ch2"
    reaction_geometries:
      g_ph3-ch2: gmtkn55_YBDE18:ph3-ch2
      g_ph3: gmtkn55_YBDE18:ph3
      g_ch2: gmtkn55_YBDE18:ch2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn55_YBDE18:pme3-cbh22"
  reference_value: 66.59
  setup:
    reaction_formula: "1 g_pme3-cbh22 -> 1 g_pme3 + 1 g_cbh22"
    reaction_geometries:
      g_pme3-cbh22: gmtkn55_YBDE18:pme3-cbh22
      g_pme3: gmtkn55_YBDE18:pme3
      g_cbh22: gmtkn55_YBDE18:cbh22
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn55_YBDE18:pme3-ch2"
  reference_value: 78.00
  setup:
    reaction_formula: "1 g_pme3-ch2 -> 1 g_pme3 + 1 g_ch2"
    reaction_geometries:
      g_pme3-ch2: gmtkn55_YBDE18:pme3-ch2
      g_pme3: gmtkn55_YBDE18:pme3
      g_ch2: gmtkn55_YBDE18:ch2
  tags: ""