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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_ACONF
  references: 
    "10.1021/jp903640h": "Gruzman, D.; Karton, A.; Martin J. M. L. J. Phys. Chem. A 2009, 113, 11974-11983."

  text: "Relative energies of alkane conformers"
  method_geometry: ""
  method_energy: "W1h-val"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_ACONF:B_T"
  reference_value: 0.598
  setup:
    reaction_formula: "1 g_B_T -> 1 g_B_G"
    reaction_geometries:
      g_B_T: gmtkn55_ACONF:B_T
      g_B_G: gmtkn55_ACONF:B_G
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_ACONF:P_TT"
  reference_value: 0.614
  setup:
    reaction_formula: "1 g_P_TT -> 1 g_P_TG"
    reaction_geometries:
      g_P_TT: gmtkn55_ACONF:P_TT
      g_P_TG: gmtkn55_ACONF:P_TG
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_ACONF:P_TT"
  reference_value: 0.961
  setup:
    reaction_formula: "1 g_P_TT -> 1 g_P_GG"
    reaction_geometries:
      g_P_TT: gmtkn55_ACONF:P_TT
      g_P_GG: gmtkn55_ACONF:P_GG
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_ACONF:P_TT"
  reference_value: 2.813
  setup:
    reaction_formula: "1 g_P_TT -> 1 g_P_GX"
    reaction_geometries:
      g_P_TT: gmtkn55_ACONF:P_TT
      g_P_GX: gmtkn55_ACONF:P_GX
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_ACONF:H_ttt"
  reference_value: 0.595
  setup:
    reaction_formula: "1 g_H_ttt -> 1 g_H_gtt"
    reaction_geometries:
      g_H_ttt: gmtkn55_ACONF:H_ttt
      g_H_gtt: gmtkn55_ACONF:H_gtt
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_ACONF:H_ttt"
  reference_value: 0.604
  setup:
    reaction_formula: "1 g_H_ttt -> 1 g_H_tgt"
    reaction_geometries:
      g_H_ttt: gmtkn55_ACONF:H_ttt
      g_H_tgt: gmtkn55_ACONF:H_tgt
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_ACONF:H_ttt"
  reference_value: 0.934
  setup:
    reaction_formula: "1 g_H_ttt -> 1 g_H_tgg"
    reaction_geometries:
      g_H_ttt: gmtkn55_ACONF:H_ttt
      g_H_tgg: gmtkn55_ACONF:H_tgg
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_ACONF:H_ttt"
  reference_value: 1.178
  setup:
    reaction_formula: "1 g_H_ttt -> 1 g_H_gtg"
    reaction_geometries:
      g_H_ttt: gmtkn55_ACONF:H_ttt
      g_H_gtg: gmtkn55_ACONF:H_gtg
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_ACONF:H_ttt"
  reference_value: 1.302
  setup:
    reaction_formula: "1 g_H_ttt -> 1 g_H_gplustplusg-"
    reaction_geometries:
      g_H_ttt: gmtkn55_ACONF:H_ttt
      g_H_gplustplusg-: gmtkn55_ACONF:H_g+t+g-
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_ACONF:H_ttt"
  reference_value: 1.250
  setup:
    reaction_formula: "1 g_H_ttt -> 1 g_H_ggg"
    reaction_geometries:
      g_H_ttt: gmtkn55_ACONF:H_ttt
      g_H_ggg: gmtkn55_ACONF:H_ggg
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_ACONF:H_ttt"
  reference_value: 2.632
  setup:
    reaction_formula: "1 g_H_ttt -> 1 g_H_gplusx-tplus"
    reaction_geometries:
      g_H_ttt: gmtkn55_ACONF:H_ttt
      g_H_gplusx-tplus: gmtkn55_ACONF:H_g+x-t+
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_ACONF:H_ttt"
  reference_value: 2.740
  setup:
    reaction_formula: "1 g_H_ttt -> 1 g_H_tplusgplusx-"
    reaction_geometries:
      g_H_ttt: gmtkn55_ACONF:H_ttt
      g_H_tplusgplusx-: gmtkn55_ACONF:H_t+g+x-
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_ACONF:H_ttt"
  reference_value: 3.283
  setup:
    reaction_formula: "1 g_H_ttt -> 1 g_H_gplusx-g-"
    reaction_geometries:
      g_H_ttt: gmtkn55_ACONF:H_ttt
      g_H_gplusx-g-: gmtkn55_ACONF:H_g+x-g-
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn55_ACONF:H_ttt"
  reference_value: 3.083
  setup:
    reaction_formula: "1 g_H_ttt -> 1 g_H_xplusg-g-"
    reaction_geometries:
      g_H_ttt: gmtkn55_ACONF:H_ttt
      g_H_xplusg-g-: gmtkn55_ACONF:H_x+g-g-
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn55_ACONF:H_ttt"
  reference_value: 4.925
  setup:
    reaction_formula: "1 g_H_ttt -> 1 g_H_xplusg-xplus"
    reaction_geometries:
      g_H_ttt: gmtkn55_ACONF:H_ttt
      g_H_xplusg-xplus: gmtkn55_ACONF:H_x+g-x+
  tags: ""