--- !ruby/object:ProtocolDataset::DataSet 
#===============================================================================
# Reference method
#===============================================================================
# See the paper

#===============================================================================
# Data set description
#===============================================================================

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN_BHPERI
  references: 
    "10.1021/ct900489g": "Goerigk, L.; Grimme S. J. Chem. Theory Comput. 2010, 6, 107-126."
  text: "barrier heights of pericyclic reactions"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn_BHPERI:Cyclobutene"
  reference_value: 35.34
  setup:
    reaction_formula: "1 g_Cyclobutene -> 1 g_TS1"
    reaction_geometries:
      g_Cyclobutene: gmtkn_BHPERI:Cyclobutene
      g_TS1: gmtkn_BHPERI:TS1
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn_BHPERI:cis-1,3,5-Hexatriene"
  reference_value: 30.92
  setup:
    reaction_formula: "1 g_cis-1,3,5-Hexatriene -> 1 g_TS2"
    reaction_geometries:
      g_cis-1,3,5-Hexatriene: gmtkn_BHPERI:cis-1,3,5-Hexatriene
      g_TS2: gmtkn_BHPERI:TS2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn_BHPERI:ortho-xylylene"
  reference_value: 28.30
  setup:
    reaction_formula: "1 g_ortho-xylylene -> 1 g_TS3"
    reaction_geometries:
      g_ortho-xylylene: gmtkn_BHPERI:ortho-xylylene
      g_TS3: gmtkn_BHPERI:TS3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn_BHPERI:1,3-Pentadiene"
  reference_value: 39.56
  setup:
    reaction_formula: "1 g_1,3-Pentadiene -> 1 g_TS4"
    reaction_geometries:
      g_1,3-Pentadiene: gmtkn_BHPERI:1,3-Pentadiene
      g_TS4: gmtkn_BHPERI:TS4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn_BHPERI:1,3-Cyclopentadiene"
  reference_value: 28.18
  setup:
    reaction_formula: "1 g_1,3-Cyclopentadiene -> 1 g_TS5"
    reaction_geometries:
      g_1,3-Cyclopentadiene: gmtkn_BHPERI:1,3-Cyclopentadiene
      g_TS5: gmtkn_BHPERI:TS5
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn_BHPERI:1,5-Hexadiene"
  reference_value: 35.64
  setup:
    reaction_formula: "1 g_1,5-Hexadiene -> 1 g_TS6"
    reaction_geometries:
      g_1,5-Hexadiene: gmtkn_BHPERI:1,5-Hexadiene
      g_TS6: gmtkn_BHPERI:TS6
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn_BHPERI:1,3-Butadiene"
  reference_value: 22.14
  setup:
    reaction_formula: "1 g_1,3-Butadiene + 1 g_Ethylene -> 1 g_TS7"
    reaction_geometries:
      g_1,3-Butadiene: gmtkn_BHPERI:1,3-Butadiene
      g_Ethylene: gmtkn_BHPERI:Ethylene
      g_TS7: gmtkn_BHPERI:TS7
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn_BHPERI:1,3-Cyclopentadiene"
  reference_value: 18.26
  setup:
    reaction_formula: "1 g_1,3-Cyclopentadiene + 1 g_Ethylene -> 1 g_TS8"
    reaction_geometries:
      g_1,3-Cyclopentadiene: gmtkn_BHPERI:1,3-Cyclopentadiene
      g_Ethylene: gmtkn_BHPERI:Ethylene
      g_TS8: gmtkn_BHPERI:TS8
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn_BHPERI:1,3-Cyclopentadiene"
  reference_value: 9.80
  setup:
    reaction_formula: "2 g_1,3-Cyclopentadiene -> 1 g_TS11"
    reaction_geometries:
      g_1,3-Cyclopentadiene: gmtkn_BHPERI:1,3-Cyclopentadiene
      g_TS11: gmtkn_BHPERI:TS11
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn_BHPERI:Cis-triscyclopropacyclohexane"
  reference_value: 23.55
  setup:
    reaction_formula: "1 g_Cis-triscyclopropacyclohexane -> 1 g_TS9"
    reaction_geometries:
      g_Cis-triscyclopropacyclohexane: gmtkn_BHPERI:Cis-triscyclopropacyclohexane
      g_TS9: gmtkn_BHPERI:TS9
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn_BHPERI:13r_1"
  reference_value: 26.3
  setup:
    reaction_formula: "1 g_13r_1 + 1 g_13_c2h4 -> 1 g_13ts_1a"
    reaction_geometries:
      g_13r_1: gmtkn_BHPERI:13r_1
      g_13_c2h4: gmtkn_BHPERI:13_c2h4
      g_13ts_1a: gmtkn_BHPERI:13ts_1a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn_BHPERI:13r_2"
  reference_value: 18.1
  setup:
    reaction_formula: "1 g_13r_2 + 1 g_13_c2h4 -> 1 g_13ts_2a"
    reaction_geometries:
      g_13r_2: gmtkn_BHPERI:13r_2
      g_13_c2h4: gmtkn_BHPERI:13_c2h4
      g_13ts_2a: gmtkn_BHPERI:13ts_2a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn_BHPERI:13r_3"
  reference_value: 12.2
  setup:
    reaction_formula: "1 g_13r_3 + 1 g_13_c2h4 -> 1 g_13ts_3a"
    reaction_geometries:
      g_13r_3: gmtkn_BHPERI:13r_3
      g_13_c2h4: gmtkn_BHPERI:13_c2h4
      g_13ts_3a: gmtkn_BHPERI:13ts_3a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn_BHPERI:13r_4"
  reference_value: 11.1
  setup:
    reaction_formula: "1 g_13r_4 + 1 g_13_c2h4 -> 1 g_13ts_4a"
    reaction_geometries:
      g_13r_4: gmtkn_BHPERI:13r_4
      g_13_c2h4: gmtkn_BHPERI:13_c2h4
      g_13ts_4a: gmtkn_BHPERI:13ts_4a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn_BHPERI:13r_5"
  reference_value: 5.3
  setup:
    reaction_formula: "1 g_13r_5 + 1 g_13_c2h4 -> 1 g_13ts_5a"
    reaction_geometries:
      g_13r_5: gmtkn_BHPERI:13r_5
      g_13_c2h4: gmtkn_BHPERI:13_c2h4
      g_13ts_5a: gmtkn_BHPERI:13ts_5a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn_BHPERI:13r_6"
  reference_value: 4.0
  setup:
    reaction_formula: "1 g_13r_6 + 1 g_13_c2h4 -> 1 g_13ts_6a"
    reaction_geometries:
      g_13r_6: gmtkn_BHPERI:13r_6
      g_13_c2h4: gmtkn_BHPERI:13_c2h4
      g_13ts_6a: gmtkn_BHPERI:13ts_6a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn_BHPERI:13r_7"
  reference_value: 11.5
  setup:
    reaction_formula: "1 g_13r_7 + 1 g_13_c2h4 -> 1 g_13ts_7a"
    reaction_geometries:
      g_13r_7: gmtkn_BHPERI:13r_7
      g_13_c2h4: gmtkn_BHPERI:13_c2h4
      g_13ts_7a: gmtkn_BHPERI:13ts_7a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn_BHPERI:13r_8"
  reference_value: 4.0
  setup:
    reaction_formula: "1 g_13r_8 + 1 g_13_c2h4 -> 1 g_13ts_8a"
    reaction_geometries:
      g_13r_8: gmtkn_BHPERI:13r_8
      g_13_c2h4: gmtkn_BHPERI:13_c2h4
      g_13ts_8a: gmtkn_BHPERI:13ts_8a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "19"
  shortname: "19"
  geometry: "gmtkn_BHPERI:13r_9"
  reference_value: -1.4
  setup:
    reaction_formula: "1 g_13r_9 + 1 g_13_c2h4 -> 1 g_13ts_9a"
    reaction_geometries:
      g_13r_9: gmtkn_BHPERI:13r_9
      g_13_c2h4: gmtkn_BHPERI:13_c2h4
      g_13ts_9a: gmtkn_BHPERI:13ts_9a
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "20"
  shortname: "20"
  geometry: "gmtkn_BHPERI:02r"
  reference_value: 14.98367
  setup:
    reaction_formula: "1 g_02r + 1 g_00r -> 1 g_02ts"
    reaction_geometries:
      g_02r: gmtkn_BHPERI:02r
      g_00r: gmtkn_BHPERI:00r
      g_02ts: gmtkn_BHPERI:02ts
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "21"
  shortname: "21"
  geometry: "gmtkn_BHPERI:03r"
  reference_value: 13.52973
  setup:
    reaction_formula: "1 g_03r + 1 g_00r -> 1 g_03ts"
    reaction_geometries:
      g_03r: gmtkn_BHPERI:03r
      g_00r: gmtkn_BHPERI:00r
      g_03ts: gmtkn_BHPERI:03ts
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "22"
  shortname: "22"
  geometry: "gmtkn_BHPERI:04r"
  reference_value: 19.80797
  setup:
    reaction_formula: "1 g_04r + 1 g_00r -> 1 g_04ts"
    reaction_geometries:
      g_04r: gmtkn_BHPERI:04r
      g_00r: gmtkn_BHPERI:00r
      g_04ts: gmtkn_BHPERI:04ts
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "23"
  shortname: "23"
  geometry: "gmtkn_BHPERI:05r"
  reference_value: 25.35452
  setup:
    reaction_formula: "1 g_05r + 1 g_00r -> 1 g_06ts"
    reaction_geometries:
      g_05r: gmtkn_BHPERI:05r
      g_00r: gmtkn_BHPERI:00r
      g_06ts: gmtkn_BHPERI:06ts
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "24"
  shortname: "24"
  geometry: "gmtkn_BHPERI:07r"
  reference_value: 18.10114
  setup:
    reaction_formula: "1 g_07r + 1 g_00r -> 1 g_07ts"
    reaction_geometries:
      g_07r: gmtkn_BHPERI:07r
      g_00r: gmtkn_BHPERI:00r
      g_07ts: gmtkn_BHPERI:07ts
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "25"
  shortname: "25"
  geometry: "gmtkn_BHPERI:07r"
  reference_value: 18.19276
  setup:
    reaction_formula: "1 g_07r + 1 g_00r -> 1 g_08ts"
    reaction_geometries:
      g_07r: gmtkn_BHPERI:07r
      g_00r: gmtkn_BHPERI:00r
      g_08ts: gmtkn_BHPERI:08ts
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "26"
  shortname: "26"
  geometry: "gmtkn_BHPERI:09r"
  reference_value: 28.07415
  setup:
    reaction_formula: "1 g_09r + 1 g_00r -> 1 g_09ts"
    reaction_geometries:
      g_09r: gmtkn_BHPERI:09r
      g_00r: gmtkn_BHPERI:00r
      g_09ts: gmtkn_BHPERI:09ts
  tags: ""