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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_PArel
  references: 
    "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: "Relative energies in protonated isomers"
  method_geometry: "PBEh-3c"
  method_energy: "CCSD(T)/CBS(def2-TZVPP,def2-QZVPP Helgaker/Halkier extrapol.)"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_PArel:A0"
  reference_value: 1.61
  setup:
    reaction_formula: "1 g_A0 -> 1 g_A1"
    reaction_geometries:
      g_A0: gmtkn55_PArel:A0
      g_A1: gmtkn55_PArel:A1
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_PArel:A0"
  reference_value: 8.50
  setup:
    reaction_formula: "1 g_A0 -> 1 g_A2"
    reaction_geometries:
      g_A0: gmtkn55_PArel:A0
      g_A2: gmtkn55_PArel:A2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_PArel:T1"
  reference_value: 2.94
  setup:
    reaction_formula: "1 g_T1 -> 1 g_T0"
    reaction_geometries:
      g_T1: gmtkn55_PArel:T1
      g_T0: gmtkn55_PArel:T0
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_PArel:T1"
  reference_value: 6.22
  setup:
    reaction_formula: "1 g_T1 -> 1 g_T2"
    reaction_geometries:
      g_T1: gmtkn55_PArel:T1
      g_T2: gmtkn55_PArel:T2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_PArel:T1"
  reference_value: 7.19
  setup:
    reaction_formula: "1 g_T1 -> 1 g_T3"
    reaction_geometries:
      g_T1: gmtkn55_PArel:T1
      g_T3: gmtkn55_PArel:T3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_PArel:arg2"
  reference_value: 2.38
  setup:
    reaction_formula: "1 g_arg2 -> 1 g_arg0"
    reaction_geometries:
      g_arg2: gmtkn55_PArel:arg2
      g_arg0: gmtkn55_PArel:arg0
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_PArel:his1"
  reference_value: 1.19
  setup:
    reaction_formula: "1 g_his1 -> 1 g_his2"
    reaction_geometries:
      g_his1: gmtkn55_PArel:his1
      g_his2: gmtkn55_PArel:his2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_PArel:his1"
  reference_value: 0.79
  setup:
    reaction_formula: "1 g_his1 -> 1 g_his0"
    reaction_geometries:
      g_his1: gmtkn55_PArel:his1
      g_his0: gmtkn55_PArel:his0
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_PArel:his1"
  reference_value: 7.05
  setup:
    reaction_formula: "1 g_his1 -> 1 g_his3"
    reaction_geometries:
      g_his1: gmtkn55_PArel:his1
      g_his3: gmtkn55_PArel:his3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_PArel:sugar0"
  reference_value: 2.98
  setup:
    reaction_formula: "1 g_sugar0 -> 1 g_sugar2"
    reaction_geometries:
      g_sugar0: gmtkn55_PArel:sugar0
      g_sugar2: gmtkn55_PArel:sugar2
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_PArel:sugar0"
  reference_value: 3.41
  setup:
    reaction_formula: "1 g_sugar0 -> 1 g_sugar4"
    reaction_geometries:
      g_sugar0: gmtkn55_PArel:sugar0
      g_sugar4: gmtkn55_PArel:sugar4
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_PArel:sugar0"
  reference_value: 3.21
  setup:
    reaction_formula: "1 g_sugar0 -> 1 g_sugar3"
    reaction_geometries:
      g_sugar0: gmtkn55_PArel:sugar0
      g_sugar3: gmtkn55_PArel:sugar3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_PArel:aminocoohbz2"
  reference_value: 0.60
  setup:
    reaction_formula: "1 g_aminocoohbz2 -> 1 g_aminocoohbz1"
    reaction_geometries:
      g_aminocoohbz2: gmtkn55_PArel:aminocoohbz2
      g_aminocoohbz1: gmtkn55_PArel:aminocoohbz1
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn55_PArel:aminocoohbz2"
  reference_value: 7.21
  setup:
    reaction_formula: "1 g_aminocoohbz2 -> 1 g_aminocoohbz3"
    reaction_geometries:
      g_aminocoohbz2: gmtkn55_PArel:aminocoohbz2
      g_aminocoohbz3: gmtkn55_PArel:aminocoohbz3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn55_PArel:h4p2o71"
  reference_value: 2.36
  setup:
    reaction_formula: "1 g_h4p2o71 -> 1 g_h4p2o72"
    reaction_geometries:
      g_h4p2o71: gmtkn55_PArel:h4p2o71
      g_h4p2o72: gmtkn55_PArel:h4p2o72
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn55_PArel:h2s2o71"
  reference_value: 17.88
  setup:
    reaction_formula: "1 g_h2s2o71 -> 1 g_h2s2o72"
    reaction_geometries:
      g_h2s2o71: gmtkn55_PArel:h2s2o71
      g_h2s2o72: gmtkn55_PArel:h2s2o72
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn55_PArel:s4o42"
  reference_value: 11.20
  setup:
    reaction_formula: "1 g_s4o42 -> 1 g_s4o41"
    reaction_geometries:
      g_s4o42: gmtkn55_PArel:s4o42
      g_s4o41: gmtkn55_PArel:s4o41
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn55_PArel:c2h2f41"
  reference_value: 1.27
  setup:
    reaction_formula: "1 g_c2h2f41 -> 1 g_c2h2f42"
    reaction_geometries:
      g_c2h2f41: gmtkn55_PArel:c2h2f41
      g_c2h2f42: gmtkn55_PArel:c2h2f42
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "19"
  shortname: "19"
  geometry: "gmtkn55_PArel:c2cl43"
  reference_value: 2.47
  setup:
    reaction_formula: "1 g_c2cl43 -> 1 g_c2cl42"
    reaction_geometries:
      g_c2cl43: gmtkn55_PArel:c2cl43
      g_c2cl42: gmtkn55_PArel:c2cl42
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "20"
  shortname: "20"
  geometry: "gmtkn55_PArel:c2cl43"
  reference_value: 2.15
  setup:
    reaction_formula: "1 g_c2cl43 -> 1 g_c2cl41"
    reaction_geometries:
      g_c2cl43: gmtkn55_PArel:c2cl43
      g_c2cl41: gmtkn55_PArel:c2cl41
  tags: ""