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

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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN_O3ADD6
  references: 
    "10.1021/jp811054n": "Zhao, Y.; Tishchenko, O.; Gour, J. R.; Li, W.; Lutz, J. J.; Piecuch, P.; Truhlar, D. G. J. Phys. Chem. A 2009, 113, 5786-5799."
  text: "reaction energies, barrier heights, association energies for addition of O3 to C2H4 and C2H2"
  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_O3ADD6:o3"
  reference_value: -1.90
  setup:
    reaction_formula: "1 g_o3 + 1 g_c2h2 -> 1 g_o3_c2h2_vdw"
    reaction_geometries:
      g_o3: gmtkn_O3ADD6:o3
      g_c2h2: gmtkn_O3ADD6:c2h2
      g_o3_c2h2_vdw: gmtkn_O3ADD6:o3_c2h2_vdw
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn_O3ADD6:o3"
  reference_value: 7.74
  setup:
    reaction_formula: "1 g_o3 + 1 g_c2h2 -> 1 g_o3_c2h2_ts"
    reaction_geometries:
      g_o3: gmtkn_O3ADD6:o3
      g_c2h2: gmtkn_O3ADD6:c2h2
      g_o3_c2h2_ts: gmtkn_O3ADD6:o3_c2h2_ts
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn_O3ADD6:o3"
  reference_value: -63.80
  setup:
    reaction_formula: "1 g_o3 + 1 g_c2h2 -> 1 g_o3_c2h2_add"
    reaction_geometries:
      g_o3: gmtkn_O3ADD6:o3
      g_c2h2: gmtkn_O3ADD6:c2h2
      g_o3_c2h2_add: gmtkn_O3ADD6:o3_c2h2_add
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn_O3ADD6:o3"
  reference_value: -1.94
  setup:
    reaction_formula: "1 g_o3 + 1 g_c2h4 -> 1 g_o3_c2h4_vdw"
    reaction_geometries:
      g_o3: gmtkn_O3ADD6:o3
      g_c2h4: gmtkn_O3ADD6:c2h4
      g_o3_c2h4_vdw: gmtkn_O3ADD6:o3_c2h4_vdw
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn_O3ADD6:o3"
  reference_value: 3.37
  setup:
    reaction_formula: "1 g_o3 + 1 g_c2h4 -> 1 g_o3_c2h4_ts"
    reaction_geometries:
      g_o3: gmtkn_O3ADD6:o3
      g_c2h4: gmtkn_O3ADD6:c2h4
      g_o3_c2h4_ts: gmtkn_O3ADD6:o3_c2h4_ts
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn_O3ADD6:o3"
  reference_value: -57.15
  setup:
    reaction_formula: "1 g_o3 + 1 g_c2h4 -> 1 g_o3_c2h4_add"
    reaction_geometries:
      g_o3: gmtkn_O3ADD6:o3
      g_c2h4: gmtkn_O3ADD6:c2h4
      g_o3_c2h4_add: gmtkn_O3ADD6:o3_c2h4_add
  tags: ""