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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_PX13
  references: 
    "10.1021/ct3004723": "A. Karton, R. J. O´Reilly, B. Chan, L. Radom, J. Chem. Theory Comput., 2012, 8, 3128-3136."

  text: "Proton-exchange barriers in H2O, NH3, and HF clusters"
  method_geometry: ""
  method_energy: "W1-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_PX13:nh3_2"
  reference_value: 59.3
  setup:
    reaction_formula: "1 g_nh3_2 -> 1 g_nh3_2_ts"
    reaction_geometries:
      g_nh3_2: gmtkn55_PX13:nh3_2
      g_nh3_2_ts: gmtkn55_PX13:nh3_2_ts
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_PX13:nh3_3"
  reference_value: 46.9
  setup:
    reaction_formula: "1 g_nh3_3 -> 1 g_nh3_3_ts"
    reaction_geometries:
      g_nh3_3: gmtkn55_PX13:nh3_3
      g_nh3_3_ts: gmtkn55_PX13:nh3_3_ts
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_PX13:nh3_4"
  reference_value: 48.4
  setup:
    reaction_formula: "1 g_nh3_4 -> 1 g_nh3_4_ts"
    reaction_geometries:
      g_nh3_4: gmtkn55_PX13:nh3_4
      g_nh3_4_ts: gmtkn55_PX13:nh3_4_ts
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_PX13:h2o_2"
  reference_value: 48.6
  setup:
    reaction_formula: "1 g_h2o_2 -> 1 g_h2o_2_ts"
    reaction_geometries:
      g_h2o_2: gmtkn55_PX13:h2o_2
      g_h2o_2_ts: gmtkn55_PX13:h2o_2_ts
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_PX13:h2o_3"
  reference_value: 29.8
  setup:
    reaction_formula: "1 g_h2o_3 -> 1 g_h2o_3_ts"
    reaction_geometries:
      g_h2o_3: gmtkn55_PX13:h2o_3
      g_h2o_3_ts: gmtkn55_PX13:h2o_3_ts
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_PX13:h2o_4"
  reference_value: 26.6
  setup:
    reaction_formula: "1 g_h2o_4 -> 1 g_h2o_4_ts"
    reaction_geometries:
      g_h2o_4: gmtkn55_PX13:h2o_4
      g_h2o_4_ts: gmtkn55_PX13:h2o_4_ts
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_PX13:h2o_5"
  reference_value: 30.1
  setup:
    reaction_formula: "1 g_h2o_5 -> 1 g_h2o_5_ts"
    reaction_geometries:
      g_h2o_5: gmtkn55_PX13:h2o_5
      g_h2o_5_ts: gmtkn55_PX13:h2o_5_ts
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_PX13:h2o_6"
  reference_value: 35.1
  setup:
    reaction_formula: "1 g_h2o_6 -> 1 g_h2o_6_ts"
    reaction_geometries:
      g_h2o_6: gmtkn55_PX13:h2o_6
      g_h2o_6_ts: gmtkn55_PX13:h2o_6_ts
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_PX13:hf_2"
  reference_value: 42.3
  setup:
    reaction_formula: "1 g_hf_2 -> 1 g_hf_2_ts"
    reaction_geometries:
      g_hf_2: gmtkn55_PX13:hf_2
      g_hf_2_ts: gmtkn55_PX13:hf_2_ts
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_PX13:hf_3"
  reference_value: 20.7
  setup:
    reaction_formula: "1 g_hf_3 -> 1 g_hf_3_ts"
    reaction_geometries:
      g_hf_3: gmtkn55_PX13:hf_3
      g_hf_3_ts: gmtkn55_PX13:hf_3_ts
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_PX13:hf_4"
  reference_value: 14.7
  setup:
    reaction_formula: "1 g_hf_4 -> 1 g_hf_4_ts"
    reaction_geometries:
      g_hf_4: gmtkn55_PX13:hf_4
      g_hf_4_ts: gmtkn55_PX13:hf_4_ts
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_PX13:hf_5"
  reference_value: 14.6
  setup:
    reaction_formula: "1 g_hf_5 -> 1 g_hf_5_ts"
    reaction_geometries:
      g_hf_5: gmtkn55_PX13:hf_5
      g_hf_5_ts: gmtkn55_PX13:hf_5_ts
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_PX13:hf_6"
  reference_value: 16.6
  setup:
    reaction_formula: "1 g_hf_6 -> 1 g_hf_6_ts"
    reaction_geometries:
      g_hf_6: gmtkn55_PX13:hf_6
      g_hf_6_ts: gmtkn55_PX13:hf_6_ts
  tags: ""