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

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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN_G21IP
  references: 
    "10.1063/1.460205": "Curtiss, L. A..; Raghavachari, K.; Trucks G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221-7230."
  text: "adiabatic ionization potentials"
  method_energy: "back-corrected experimental values"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn_G21IP:h"
  reference_value: 314.9
  setup:
    reaction_formula: "1 g_h -> "
    reaction_geometries:
      g_h: gmtkn_G21IP:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn_G21IP:li+"
  reference_value: 123.3
  setup:
    reaction_formula: "1 g_li -> 1 g_liplus"
    reaction_geometries:
      g_liplus: gmtkn_G21IP:li+
      g_li: gmtkn_G21IP:li
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn_G21IP:be+"
  reference_value: 214.9
  setup:
    reaction_formula: "1 g_be -> 1 g_beplus"
    reaction_geometries:
      g_beplus: gmtkn_G21IP:be+
      g_be: gmtkn_G21IP:be
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn_G21IP:b+"
  reference_value: 190.4
  setup:
    reaction_formula: "1 g_b -> 1 g_bplus"
    reaction_geometries:
      g_bplus: gmtkn_G21IP:b+
      g_b: gmtkn_G21IP:b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn_G21IP:c+"
  reference_value: 259.6
  setup:
    reaction_formula: "1 g_c -> 1 g_cplus"
    reaction_geometries:
      g_cplus: gmtkn_G21IP:c+
      g_c: gmtkn_G21IP:c
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn_G21IP:n+"
  reference_value: 335.3
  setup:
    reaction_formula: "1 g_n -> 1 g_nplus"
    reaction_geometries:
      g_nplus: gmtkn_G21IP:n+
      g_n: gmtkn_G21IP:n
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn_G21IP:o+"
  reference_value: 313.8
  setup:
    reaction_formula: "1 g_o -> 1 g_oplus"
    reaction_geometries:
      g_oplus: gmtkn_G21IP:o+
      g_o: gmtkn_G21IP:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn_G21IP:f+"
  reference_value: 401.7
  setup:
    reaction_formula: "1 g_f -> 1 g_fplus"
    reaction_geometries:
      g_fplus: gmtkn_G21IP:f+
      g_f: gmtkn_G21IP:f
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn_G21IP:na+"
  reference_value: 118.5
  setup:
    reaction_formula: "1 g_na -> 1 g_naplus"
    reaction_geometries:
      g_naplus: gmtkn_G21IP:na+
      g_na: gmtkn_G21IP:na
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn_G21IP:mg+"
  reference_value: 176.3
  setup:
    reaction_formula: "1 g_mg -> 1 g_mgplus"
    reaction_geometries:
      g_mgplus: gmtkn_G21IP:mg+
      g_mg: gmtkn_G21IP:mg
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn_G21IP:al+"
  reference_value: 138
  setup:
    reaction_formula: "1 g_al -> 1 g_alplus"
    reaction_geometries:
      g_alplus: gmtkn_G21IP:al+
      g_al: gmtkn_G21IP:al
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn_G21IP:si+"
  reference_value: 188
  setup:
    reaction_formula: "1 g_si -> 1 g_siplus"
    reaction_geometries:
      g_siplus: gmtkn_G21IP:si+
      g_si: gmtkn_G21IP:si
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn_G21IP:p+"
  reference_value: 241.9
  setup:
    reaction_formula: "1 g_p -> 1 g_pplus"
    reaction_geometries:
      g_pplus: gmtkn_G21IP:p+
      g_p: gmtkn_G21IP:p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn_G21IP:s+"
  reference_value: 239
  setup:
    reaction_formula: "1 g_s -> 1 g_splus"
    reaction_geometries:
      g_splus: gmtkn_G21IP:s+
      g_s: gmtkn_G21IP:s
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn_G21IP:cl+"
  reference_value: 299.1
  setup:
    reaction_formula: "1 g_cl -> 1 g_clplus"
    reaction_geometries:
      g_clplus: gmtkn_G21IP:cl+
      g_cl: gmtkn_G21IP:cl
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn_G21IP:IP_59"
  reference_value: 296.339
  setup:
    reaction_formula: "1 g_8 -> 1 g_IP_59"
    reaction_geometries:
      g_IP_59: gmtkn_G21IP:IP_59
      g_8: gmtkn_G21IP:8
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn_G21IP:IP_60"
  reference_value: 235.69
  setup:
    reaction_formula: "1 g_11 -> 1 g_IP_60"
    reaction_geometries:
      g_IP_60: gmtkn_G21IP:IP_60
      g_11: gmtkn_G21IP:11
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn_G21IP:IP_61"
  reference_value: 300.917
  setup:
    reaction_formula: "1 g_12 -> 1 g_IP_61"
    reaction_geometries:
      g_IP_61: gmtkn_G21IP:IP_61
      g_12: gmtkn_G21IP:12
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "19"
  shortname: "19"
  geometry: "gmtkn_G21IP:IP_62"
  reference_value: 292.648
  setup:
    reaction_formula: "1 g_13 -> 1 g_IP_62"
    reaction_geometries:
      g_IP_62: gmtkn_G21IP:IP_62
      g_13: gmtkn_G21IP:13
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "20"
  shortname: "20"
  geometry: "gmtkn_G21IP:IP_63"
  reference_value: 371.311
  setup:
    reaction_formula: "1 g_14 -> 1 g_IP_63"
    reaction_geometries:
      g_IP_63: gmtkn_G21IP:IP_63
      g_14: gmtkn_G21IP:14
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "21"
  shortname: "21"
  geometry: "gmtkn_G21IP:IP_64"
  reference_value: 255.387
  setup:
    reaction_formula: "1 g_18 -> 1 g_IP_64"
    reaction_geometries:
      g_IP_64: gmtkn_G21IP:IP_64
      g_18: gmtkn_G21IP:18
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "22"
  shortname: "22"
  geometry: "gmtkn_G21IP:IP_65"
  reference_value: 234.107
  setup:
    reaction_formula: "1 g_IP_n65 -> 1 g_IP_65"
    reaction_geometries:
      g_IP_65: gmtkn_G21IP:IP_65
      g_IP_n65: gmtkn_G21IP:IP_n65
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "23"
  shortname: "23"
  geometry: "gmtkn_G21IP:IP_66"
  reference_value: 226.367
  setup:
    reaction_formula: "1 g_19 -> 1 g_IP_66"
    reaction_geometries:
      g_IP_66: gmtkn_G21IP:IP_66
      g_19: gmtkn_G21IP:19
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "24"
  shortname: "24"
  geometry: "gmtkn_G21IP:IP_67"
  reference_value: 227.822
  setup:
    reaction_formula: "1 g_20 -> 1 g_IP_67"
    reaction_geometries:
      g_IP_67: gmtkn_G21IP:IP_67
      g_20: gmtkn_G21IP:20
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "25"
  shortname: "25"
  geometry: "gmtkn_G21IP:IP_68"
  reference_value: 239.300
  setup:
    reaction_formula: "1 g_137 -> 1 g_IP_68"
    reaction_geometries:
      g_IP_68: gmtkn_G21IP:IP_68
      g_137: gmtkn_G21IP:137
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "26"
  shortname: "26"
  geometry: "gmtkn_G21IP:IP_70"
  reference_value: 294.459
  setup:
    reaction_formula: "1 g_22 -> 1 g_IP_70"
    reaction_geometries:
      g_IP_70: gmtkn_G21IP:IP_70
      g_22: gmtkn_G21IP:22
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "27"
  shortname: "27"
  geometry: "gmtkn_G21IP:IP_71"
  reference_value: 264.585
  setup:
    reaction_formula: "1 g_25 -> 1 g_IP_71"
    reaction_geometries:
      g_IP_71: gmtkn_G21IP:IP_71
      g_25: gmtkn_G21IP:25
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "28"
  shortname: "28"
  geometry: "gmtkn_G21IP:IP_72"
  reference_value: 243.709
  setup:
    reaction_formula: "1 g_26 -> 1 g_IP_72"
    reaction_geometries:
      g_IP_72: gmtkn_G21IP:IP_72
      g_26: gmtkn_G21IP:26
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "29"
  shortname: "29"
  geometry: "gmtkn_G21IP:IP_73"
  reference_value: 322.986
  setup:
    reaction_formula: "1 g_30 -> 1 g_IP_73"
    reaction_geometries:
      g_IP_73: gmtkn_G21IP:IP_73
      g_30: gmtkn_G21IP:30
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "30"
  shortname: "30"
  geometry: "gmtkn_G21IP:IP_74"
  reference_value: 359.365
  setup:
    reaction_formula: "1 g_34 -> 1 g_IP_74"
    reaction_geometries:
      g_IP_74: gmtkn_G21IP:IP_74
      g_34: gmtkn_G21IP:34
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "31"
  shortname: "31"
  geometry: "gmtkn_G21IP:IP_75"
  reference_value: 277.727
  setup:
    reaction_formula: "1 g_37 -> 1 g_IP_75"
    reaction_geometries:
      g_IP_75: gmtkn_G21IP:IP_75
      g_37: gmtkn_G21IP:37
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "32"
  shortname: "32"
  geometry: "gmtkn_G21IP:IP_76"
  reference_value: 242.854
  setup:
    reaction_formula: "1 g_43 -> 1 g_IP_76"
    reaction_geometries:
      g_IP_76: gmtkn_G21IP:IP_76
      g_43: gmtkn_G21IP:43
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "33"
  shortname: "33"
  geometry: "gmtkn_G21IP:IP_77"
  reference_value: 215.737
  setup:
    reaction_formula: "1 g_44 -> 1 g_IP_77"
    reaction_geometries:
      g_IP_77: gmtkn_G21IP:IP_77
      g_44: gmtkn_G21IP:44
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "34"
  shortname: "34"
  geometry: "gmtkn_G21IP:IP_78"
  reference_value: 265.083
  setup:
    reaction_formula: "1 g_45 -> 1 g_IP_78"
    reaction_geometries:
      g_IP_78: gmtkn_G21IP:IP_78
      g_45: gmtkn_G21IP:45
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "35"
  shortname: "35"
  geometry: "gmtkn_G21IP:IP_79"
  reference_value: 291.699
  setup:
    reaction_formula: "1 g_51 -> 1 g_IP_79"
    reaction_geometries:
      g_IP_79: gmtkn_G21IP:IP_79
      g_51: gmtkn_G21IP:51
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "36"
  shortname: "36"
  geometry: "gmtkn_G21IP:IP_80"
  reference_value: 261.153
  setup:
    reaction_formula: "1 g_48 -> 1 g_IP_80"
    reaction_geometries:
      g_IP_80: gmtkn_G21IP:IP_80
      g_48: gmtkn_G21IP:48
  tags: ""