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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN55_W4-11
  references: 
    "10.1016/j.cplett.2011.05.007": "A. Karton, S. Daon, J. M. L. Martin and B. Ruscic, Chem. Phys. Lett., 2011, 510, 165-178"

  text: "Total atomisation energies"
  method_energy: "W4, xero-point exclusive, nonrelativistic, clamped-nuclei"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn55_W4-11:h2"
  reference_value: 109.493
  setup:
    reaction_formula: "1 g_h2 -> 2 g_h"
    reaction_geometries:
      g_h2: gmtkn55_W4-11:h2
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn55_W4-11:alh3"
  reference_value: 213.169
  setup:
    reaction_formula: "1 g_alh3 -> 1 g_al + 3 g_h"
    reaction_geometries:
      g_alh3: gmtkn55_W4-11:alh3
      g_al: gmtkn55_W4-11:al
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn55_W4-11:alh"
  reference_value: 73.570
  setup:
    reaction_formula: "1 g_alh -> 1 g_al + 1 g_h"
    reaction_geometries:
      g_alh: gmtkn55_W4-11:alh
      g_al: gmtkn55_W4-11:al
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn55_W4-11:sih4"
  reference_value: 324.945
  setup:
    reaction_formula: "1 g_sih4 -> 1 g_si + 4 g_h"
    reaction_geometries:
      g_sih4: gmtkn55_W4-11:sih4
      g_si: gmtkn55_W4-11:si
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn55_W4-11:bh3"
  reference_value: 281.287
  setup:
    reaction_formula: "1 g_bh3 -> 1 g_b + 3 g_h"
    reaction_geometries:
      g_bh3: gmtkn55_W4-11:bh3
      g_b: gmtkn55_W4-11:b
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn55_W4-11:bh"
  reference_value: 84.995
  setup:
    reaction_formula: "1 g_bh -> 1 g_b + 1 g_h"
    reaction_geometries:
      g_bh: gmtkn55_W4-11:bh
      g_b: gmtkn55_W4-11:b
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn55_W4-11:ch2-trip"
  reference_value: 190.745
  setup:
    reaction_formula: "1 g_ch2-trip -> 1 g_c + 2 g_h"
    reaction_geometries:
      g_ch2-trip: gmtkn55_W4-11:ch2-trip
      g_c: gmtkn55_W4-11:c
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn55_W4-11:sih"
  reference_value: 73.921
  setup:
    reaction_formula: "1 g_sih -> 1 g_si + 1 g_h"
    reaction_geometries:
      g_sih: gmtkn55_W4-11:sih
      g_si: gmtkn55_W4-11:si
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn55_W4-11:si2h6"
  reference_value: 535.885
  setup:
    reaction_formula: "1 g_si2h6 -> 2 g_si + 6 g_h"
    reaction_geometries:
      g_si2h6: gmtkn55_W4-11:si2h6
      g_si: gmtkn55_W4-11:si
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn55_W4-11:ch3"
  reference_value: 307.870
  setup:
    reaction_formula: "1 g_ch3 -> 1 g_c + 3 g_h"
    reaction_geometries:
      g_ch3: gmtkn55_W4-11:ch3
      g_c: gmtkn55_W4-11:c
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn55_W4-11:ch4"
  reference_value: 420.420
  setup:
    reaction_formula: "1 g_ch4 -> 1 g_c + 4 g_h"
    reaction_geometries:
      g_ch4: gmtkn55_W4-11:ch4
      g_c: gmtkn55_W4-11:c
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn55_W4-11:b2h6"
  reference_value: 607.023
  setup:
    reaction_formula: "1 g_b2h6 -> 2 g_b + 6 g_h"
    reaction_geometries:
      g_b2h6: gmtkn55_W4-11:b2h6
      g_b: gmtkn55_W4-11:b
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn55_W4-11:sih3f"
  reference_value: 382.753
  setup:
    reaction_formula: "1 g_sih3f -> 1 g_si + 3 g_h + 1 g_f"
    reaction_geometries:
      g_sih3f: gmtkn55_W4-11:sih3f
      g_si: gmtkn55_W4-11:si
      g_h: gmtkn55_W4-11:h
      g_f: gmtkn55_W4-11:f
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn55_W4-11:ph3"
  reference_value: 242.267
  setup:
    reaction_formula: "1 g_ph3 -> 1 g_p + 3 g_h"
    reaction_geometries:
      g_ph3: gmtkn55_W4-11:ph3
      g_p: gmtkn55_W4-11:p
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn55_W4-11:c2h6"
  reference_value: 713.080
  setup:
    reaction_formula: "1 g_c2h6 -> 2 g_c + 6 g_h"
    reaction_geometries:
      g_c2h6: gmtkn55_W4-11:c2h6
      g_c: gmtkn55_W4-11:c
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn55_W4-11:propane"
  reference_value: 1007.909
  setup:
    reaction_formula: "1 g_propane -> 3 g_c + 8 g_h"
    reaction_geometries:
      g_propane: gmtkn55_W4-11:propane
      g_c: gmtkn55_W4-11:c
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn55_W4-11:ch2-sing"
  reference_value: 181.456
  setup:
    reaction_formula: "1 g_ch2-sing -> 1 g_c + 2 g_h"
    reaction_geometries:
      g_ch2-sing: gmtkn55_W4-11:ch2-sing
      g_c: gmtkn55_W4-11:c
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn55_W4-11:ch"
  reference_value: 84.221
  setup:
    reaction_formula: "1 g_ch -> 1 g_c + 1 g_h"
    reaction_geometries:
      g_ch: gmtkn55_W4-11:ch
      g_c: gmtkn55_W4-11:c
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "19"
  shortname: "19"
  geometry: "gmtkn55_W4-11:h2s"
  reference_value: 183.913
  setup:
    reaction_formula: "1 g_h2s -> 2 g_h + 1 g_s"
    reaction_geometries:
      g_h2s: gmtkn55_W4-11:h2s
      g_h: gmtkn55_W4-11:h
      g_s: gmtkn55_W4-11:s
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "20"
  shortname: "20"
  geometry: "gmtkn55_W4-11:hs"
  reference_value: 87.731
  setup:
    reaction_formula: "1 g_hs -> 1 g_h + 1 g_s"
    reaction_geometries:
      g_hs: gmtkn55_W4-11:hs
      g_h: gmtkn55_W4-11:h
      g_s: gmtkn55_W4-11:s
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "21"
  shortname: "21"
  geometry: "gmtkn55_W4-11:c2h5f"
  reference_value: 721.502
  setup:
    reaction_formula: "1 g_c2h5f -> 2 g_c + 5 g_h + 1 g_f"
    reaction_geometries:
      g_c2h5f: gmtkn55_W4-11:c2h5f
      g_c: gmtkn55_W4-11:c
      g_h: gmtkn55_W4-11:h
      g_f: gmtkn55_W4-11:f
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "22"
  shortname: "22"
  geometry: "gmtkn55_W4-11:ch3nh2"
  reference_value: 582.301
  setup:
    reaction_formula: "1 g_ch3nh2 -> 1 g_c + 1 g_n + 5 g_h"
    reaction_geometries:
      g_ch3nh2: gmtkn55_W4-11:ch3nh2
      g_c: gmtkn55_W4-11:c
      g_n: gmtkn55_W4-11:n
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "23"
  shortname: "23"
  geometry: "gmtkn55_W4-11:ch3f"
  reference_value: 422.959
  setup:
    reaction_formula: "1 g_ch3f -> 1 g_c + 1 g_f + 3 g_h"
    reaction_geometries:
      g_ch3f: gmtkn55_W4-11:ch3f
      g_c: gmtkn55_W4-11:c
      g_f: gmtkn55_W4-11:f
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "24"
  shortname: "24"
  geometry: "gmtkn55_W4-11:propene"
  reference_value: 861.578
  setup:
    reaction_formula: "1 g_propene -> 3 g_c + 6 g_h"
    reaction_geometries:
      g_propene: gmtkn55_W4-11:propene
      g_c: gmtkn55_W4-11:c
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "25"
  shortname: "25"
  geometry: "gmtkn55_W4-11:nh3"
  reference_value: 298.018
  setup:
    reaction_formula: "1 g_nh3 -> 1 g_n + 3 g_h"
    reaction_geometries:
      g_nh3: gmtkn55_W4-11:nh3
      g_n: gmtkn55_W4-11:n
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "26"
  shortname: "26"
  geometry: "gmtkn55_W4-11:ethanol"
  reference_value: 811.241
  setup:
    reaction_formula: "1 g_ethanol -> 2 g_c + 1 g_o + 6 g_h"
    reaction_geometries:
      g_ethanol: gmtkn55_W4-11:ethanol
      g_c: gmtkn55_W4-11:c
      g_o: gmtkn55_W4-11:o
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "27"
  shortname: "27"
  geometry: "gmtkn55_W4-11:ch3nh"
  reference_value: 474.629
  setup:
    reaction_formula: "1 g_ch3nh -> 1 g_c + 1 g_n + 4 g_h"
    reaction_geometries:
      g_ch3nh: gmtkn55_W4-11:ch3nh
      g_c: gmtkn55_W4-11:c
      g_n: gmtkn55_W4-11:n
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "28"
  shortname: "28"
  geometry: "gmtkn55_W4-11:c2h4"
  reference_value: 564.095
  setup:
    reaction_formula: "1 g_c2h4 -> 2 g_c + 4 g_h"
    reaction_geometries:
      g_c2h4: gmtkn55_W4-11:c2h4
      g_c: gmtkn55_W4-11:c
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "29"
  shortname: "29"
  geometry: "gmtkn55_W4-11:methanol"
  reference_value: 513.501
  setup:
    reaction_formula: "1 g_methanol -> 1 g_c + 1 g_o + 4 g_h"
    reaction_geometries:
      g_methanol: gmtkn55_W4-11:methanol
      g_c: gmtkn55_W4-11:c
      g_o: gmtkn55_W4-11:o
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "30"
  shortname: "30"
  geometry: "gmtkn55_W4-11:hcl"
  reference_value: 107.499
  setup:
    reaction_formula: "1 g_hcl -> 1 g_h + 1 g_cl"
    reaction_geometries:
      g_hcl: gmtkn55_W4-11:hcl
      g_h: gmtkn55_W4-11:h
      g_cl: gmtkn55_W4-11:cl
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "31"
  shortname: "31"
  geometry: "gmtkn55_W4-11:nh2"
  reference_value: 182.591
  setup:
    reaction_formula: "1 g_nh2 -> 1 g_n + 2 g_h"
    reaction_geometries:
      g_nh2: gmtkn55_W4-11:nh2
      g_n: gmtkn55_W4-11:n
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "32"
  shortname: "32"
  geometry: "gmtkn55_W4-11:nh"
  reference_value: 83.096
  setup:
    reaction_formula: "1 g_nh -> 1 g_n + 1 g_h"
    reaction_geometries:
      g_nh: gmtkn55_W4-11:nh
      g_n: gmtkn55_W4-11:n
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "33"
  shortname: "33"
  geometry: "gmtkn55_W4-11:ch2nh2"
  reference_value: 482.276
  setup:
    reaction_formula: "1 g_ch2nh2 -> 1 g_c + 1 g_n + 4 g_h"
    reaction_geometries:
      g_ch2nh2: gmtkn55_W4-11:ch2nh2
      g_c: gmtkn55_W4-11:c
      g_n: gmtkn55_W4-11:n
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "34"
  shortname: "34"
  geometry: "gmtkn55_W4-11:bhf2"
  reference_value: 410.973
  setup:
    reaction_formula: "1 g_bhf2 -> 1 g_b + 1 g_h + 2 g_f"
    reaction_geometries:
      g_bhf2: gmtkn55_W4-11:bhf2
      g_b: gmtkn55_W4-11:b
      g_h: gmtkn55_W4-11:h
      g_f: gmtkn55_W4-11:f
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "35"
  shortname: "35"
  geometry: "gmtkn55_W4-11:h2o"
  reference_value: 232.974
  setup:
    reaction_formula: "1 g_h2o -> 2 g_h + 1 g_o"
    reaction_geometries:
      g_h2o: gmtkn55_W4-11:h2o
      g_h: gmtkn55_W4-11:h
      g_o: gmtkn55_W4-11:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "36"
  shortname: "36"
  geometry: "gmtkn55_W4-11:hf"
  reference_value: 141.640
  setup:
    reaction_formula: "1 g_hf -> 1 g_h + 1 g_f"
    reaction_geometries:
      g_hf: gmtkn55_W4-11:hf
      g_h: gmtkn55_W4-11:h
      g_f: gmtkn55_W4-11:f
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "37"
  shortname: "37"
  geometry: "gmtkn55_W4-11:ch2ch"
  reference_value: 446.081
  setup:
    reaction_formula: "1 g_ch2ch -> 2 g_c + 3 g_h"
    reaction_geometries:
      g_ch2ch: gmtkn55_W4-11:ch2ch
      g_c: gmtkn55_W4-11:c
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "38"
  shortname: "38"
  geometry: "gmtkn55_W4-11:oh"
  reference_value: 107.208
  setup:
    reaction_formula: "1 g_oh -> 1 g_o + 1 g_h"
    reaction_geometries:
      g_oh: gmtkn55_W4-11:oh
      g_o: gmtkn55_W4-11:o
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "39"
  shortname: "39"
  geometry: "gmtkn55_W4-11:propyne"
  reference_value: 705.605
  setup:
    reaction_formula: "1 g_propyne -> 3 g_c + 4 g_h"
    reaction_geometries:
      g_propyne: gmtkn55_W4-11:propyne
      g_c: gmtkn55_W4-11:c
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "40"
  shortname: "40"
  geometry: "gmtkn55_W4-11:acetaldehyde"
  reference_value: 677.864
  setup:
    reaction_formula: "1 g_acetaldehyde -> 2 g_c + 1 g_o + 4 g_h"
    reaction_geometries:
      g_acetaldehyde: gmtkn55_W4-11:acetaldehyde
      g_c: gmtkn55_W4-11:c
      g_o: gmtkn55_W4-11:o
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "41"
  shortname: "41"
  geometry: "gmtkn55_W4-11:allene"
  reference_value: 704.100
  setup:
    reaction_formula: "1 g_allene -> 3 g_c + 4 g_h"
    reaction_geometries:
      g_allene: gmtkn55_W4-11:allene
      g_c: gmtkn55_W4-11:c
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "42"
  shortname: "42"
  geometry: "gmtkn55_W4-11:sif4"
  reference_value: 577.780
  setup:
    reaction_formula: "1 g_sif4 -> 1 g_si + 4 g_f"
    reaction_geometries:
      g_sif4: gmtkn55_W4-11:sif4
      g_si: gmtkn55_W4-11:si
      g_f: gmtkn55_W4-11:f
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "43"
  shortname: "43"
  geometry: "gmtkn55_W4-11:bf3"
  reference_value: 470.973
  setup:
    reaction_formula: "1 g_bf3 -> 1 g_b + 3 g_f"
    reaction_geometries:
      g_bf3: gmtkn55_W4-11:bf3
      g_b: gmtkn55_W4-11:b
      g_f: gmtkn55_W4-11:f
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "44"
  shortname: "44"
  geometry: "gmtkn55_W4-11:c2h3f"
  reference_value: 573.892
  setup:
    reaction_formula: "1 g_c2h3f -> 2 g_c + 1 g_f + 3 g_h"
    reaction_geometries:
      g_c2h3f: gmtkn55_W4-11:c2h3f
      g_c: gmtkn55_W4-11:c
      g_f: gmtkn55_W4-11:f
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "45"
  shortname: "45"
  geometry: "gmtkn55_W4-11:oxirane"
  reference_value: 651.526
  setup:
    reaction_formula: "1 g_oxirane -> 2 g_c + 1 g_o + 4 g_h"
    reaction_geometries:
      g_oxirane: gmtkn55_W4-11:oxirane
      g_c: gmtkn55_W4-11:c
      g_o: gmtkn55_W4-11:o
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "46"
  shortname: "46"
  geometry: "gmtkn55_W4-11:ch2f2"
  reference_value: 437.668
  setup:
    reaction_formula: "1 g_ch2f2 -> 1 g_c + 2 g_f + 2 g_h"
    reaction_geometries:
      g_ch2f2: gmtkn55_W4-11:ch2f2
      g_c: gmtkn55_W4-11:c
      g_f: gmtkn55_W4-11:f
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "47"
  shortname: "47"
  geometry: "gmtkn55_W4-11:alf3"
  reference_value: 430.967
  setup:
    reaction_formula: "1 g_alf3 -> 1 g_al + 3 g_f"
    reaction_geometries:
      g_alf3: gmtkn55_W4-11:alf3
      g_al: gmtkn55_W4-11:al
      g_f: gmtkn55_W4-11:f
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "48"
  shortname: "48"
  geometry: "gmtkn55_W4-11:bef2"
  reference_value: 309.099
  setup:
    reaction_formula: "1 g_bef2 -> 1 g_be + 2 g_f"
    reaction_geometries:
      g_bef2: gmtkn55_W4-11:bef2
      g_be: gmtkn55_W4-11:be
      g_f: gmtkn55_W4-11:f
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "49"
  shortname: "49"
  geometry: "gmtkn55_W4-11:ch2c"
  reference_value: 359.934
  setup:
    reaction_formula: "1 g_ch2c -> 2 g_c + 2 g_h"
    reaction_geometries:
      g_ch2c: gmtkn55_W4-11:ch2c
      g_c: gmtkn55_W4-11:c
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "50"
  shortname: "50"
  geometry: "gmtkn55_W4-11:n2h4"
  reference_value: 438.281
  setup:
    reaction_formula: "1 g_n2h4 -> 4 g_h + 2 g_n"
    reaction_geometries:
      g_n2h4: gmtkn55_W4-11:n2h4
      g_h: gmtkn55_W4-11:h
      g_n: gmtkn55_W4-11:n
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "51"
  shortname: "51"
  geometry: "gmtkn55_W4-11:ch2nh"
  reference_value: 439.441
  setup:
    reaction_formula: "1 g_ch2nh -> 1 g_c + 1 g_n + 3 g_h"
    reaction_geometries:
      g_ch2nh: gmtkn55_W4-11:ch2nh
      g_c: gmtkn55_W4-11:c
      g_n: gmtkn55_W4-11:n
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "52"
  shortname: "52"
  geometry: "gmtkn55_W4-11:alf"
  reference_value: 163.780
  setup:
    reaction_formula: "1 g_alf -> 1 g_al + 1 g_f"
    reaction_geometries:
      g_alf: gmtkn55_W4-11:alf
      g_al: gmtkn55_W4-11:al
      g_f: gmtkn55_W4-11:f
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "53"
  shortname: "53"
  geometry: "gmtkn55_W4-11:acetic"
  reference_value: 804.017
  setup:
    reaction_formula: "1 g_acetic -> 2 g_c + 2 g_o + 4 g_h"
    reaction_geometries:
      g_acetic: gmtkn55_W4-11:acetic
      g_c: gmtkn55_W4-11:c
      g_o: gmtkn55_W4-11:o
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "54"
  shortname: "54"
  geometry: "gmtkn55_W4-11:c2h2"
  reference_value: 405.525
  setup:
    reaction_formula: "1 g_c2h2 -> 2 g_c + 2 g_h"
    reaction_geometries:
      g_c2h2: gmtkn55_W4-11:c2h2
      g_c: gmtkn55_W4-11:c
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "55"
  shortname: "55"
  geometry: "gmtkn55_W4-11:h2co"
  reference_value: 374.658
  setup:
    reaction_formula: "1 g_h2co -> 2 g_h + 1 g_c + 1 g_o"
    reaction_geometries:
      g_h2co: gmtkn55_W4-11:h2co
      g_h: gmtkn55_W4-11:h
      g_c: gmtkn55_W4-11:c
      g_o: gmtkn55_W4-11:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "56"
  shortname: "56"
  geometry: "gmtkn55_W4-11:h2cn"
  reference_value: 343.749
  setup:
    reaction_formula: "1 g_h2cn -> 2 g_h + 1 g_c + 1 g_n"
    reaction_geometries:
      g_h2cn: gmtkn55_W4-11:h2cn
      g_h: gmtkn55_W4-11:h
      g_c: gmtkn55_W4-11:c
      g_n: gmtkn55_W4-11:n
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "57"
  shortname: "57"
  geometry: "gmtkn55_W4-11:bf"
  reference_value: 182.517
  setup:
    reaction_formula: "1 g_bf -> 1 g_b + 1 g_f"
    reaction_geometries:
      g_bf: gmtkn55_W4-11:bf
      g_b: gmtkn55_W4-11:b
      g_f: gmtkn55_W4-11:f
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "58"
  shortname: "58"
  geometry: "gmtkn55_W4-11:becl2"
  reference_value: 225.274
  setup:
    reaction_formula: "1 g_becl2 -> 1 g_be + 2 g_cl"
    reaction_geometries:
      g_becl2: gmtkn55_W4-11:becl2
      g_be: gmtkn55_W4-11:be
      g_cl: gmtkn55_W4-11:cl
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "59"
  shortname: "59"
  geometry: "gmtkn55_W4-11:t-hcoh"
  reference_value: 322.477
  setup:
    reaction_formula: "1 g_t-hcoh -> 1 g_c + 1 g_o + 2 g_h"
    reaction_geometries:
      g_t-hcoh: gmtkn55_W4-11:t-hcoh
      g_c: gmtkn55_W4-11:c
      g_o: gmtkn55_W4-11:o
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "60"
  shortname: "60"
  geometry: "gmtkn55_W4-11:alcl3"
  reference_value: 312.651
  setup:
    reaction_formula: "1 g_alcl3 -> 1 g_al + 3 g_cl"
    reaction_geometries:
      g_alcl3: gmtkn55_W4-11:alcl3
      g_al: gmtkn55_W4-11:al
      g_cl: gmtkn55_W4-11:cl
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "61"
  shortname: "61"
  geometry: "gmtkn55_W4-11:c-hcoh"
  reference_value: 317.647
  setup:
    reaction_formula: "1 g_c-hcoh -> 1 g_c + 1 g_o + 2 g_h"
    reaction_geometries:
      g_c-hcoh: gmtkn55_W4-11:c-hcoh
      g_c: gmtkn55_W4-11:c
      g_o: gmtkn55_W4-11:o
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "62"
  shortname: "62"
  geometry: "gmtkn55_W4-11:alcl"
  reference_value: 122.618
  setup:
    reaction_formula: "1 g_alcl -> 1 g_al + 1 g_cl"
    reaction_geometries:
      g_alcl: gmtkn55_W4-11:alcl
      g_al: gmtkn55_W4-11:al
      g_cl: gmtkn55_W4-11:cl
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "63"
  shortname: "63"
  geometry: "gmtkn55_W4-11:ketene"
  reference_value: 533.462
  setup:
    reaction_formula: "1 g_ketene -> 2 g_c + 1 g_o + 2 g_h"
    reaction_geometries:
      g_ketene: gmtkn55_W4-11:ketene
      g_c: gmtkn55_W4-11:c
      g_o: gmtkn55_W4-11:o
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "64"
  shortname: "64"
  geometry: "gmtkn55_W4-11:sif"
  reference_value: 142.710
  setup:
    reaction_formula: "1 g_sif -> 1 g_si + 1 g_f"
    reaction_geometries:
      g_sif: gmtkn55_W4-11:sif
      g_si: gmtkn55_W4-11:si
      g_f: gmtkn55_W4-11:f
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "65"
  shortname: "65"
  geometry: "gmtkn55_W4-11:formic"
  reference_value: 501.899
  setup:
    reaction_formula: "1 g_formic -> 1 g_c + 2 g_o + 2 g_h"
    reaction_geometries:
      g_formic: gmtkn55_W4-11:formic
      g_c: gmtkn55_W4-11:c
      g_o: gmtkn55_W4-11:o
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "66"
  shortname: "66"
  geometry: "gmtkn55_W4-11:hcnh"
  reference_value: 336.249
  setup:
    reaction_formula: "1 g_hcnh -> 1 g_c + 1 g_n + 2 g_h"
    reaction_geometries:
      g_hcnh: gmtkn55_W4-11:hcnh
      g_c: gmtkn55_W4-11:c
      g_n: gmtkn55_W4-11:n
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "67"
  shortname: "67"
  geometry: "gmtkn55_W4-11:glyoxal"
  reference_value: 635.101
  setup:
    reaction_formula: "1 g_glyoxal -> 2 g_c + 2 g_o + 2 g_h"
    reaction_geometries:
      g_glyoxal: gmtkn55_W4-11:glyoxal
      g_c: gmtkn55_W4-11:c
      g_o: gmtkn55_W4-11:o
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "68"
  shortname: "68"
  geometry: "gmtkn55_W4-11:hcof"
  reference_value: 403.743
  setup:
    reaction_formula: "1 g_hcof -> 1 g_c + 1 g_o + 1 g_f + 1 g_h"
    reaction_geometries:
      g_hcof: gmtkn55_W4-11:hcof
      g_c: gmtkn55_W4-11:c
      g_o: gmtkn55_W4-11:o
      g_f: gmtkn55_W4-11:f
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "69"
  shortname: "69"
  geometry: "gmtkn55_W4-11:nh2cl"
  reference_value: 248.059
  setup:
    reaction_formula: "1 g_nh2cl -> 1 g_n + 1 g_cl + 2 g_h"
    reaction_geometries:
      g_nh2cl: gmtkn55_W4-11:nh2cl
      g_n: gmtkn55_W4-11:n
      g_cl: gmtkn55_W4-11:cl
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "70"
  shortname: "70"
  geometry: "gmtkn55_W4-11:cf4"
  reference_value: 478.760
  setup:
    reaction_formula: "1 g_cf4 -> 1 g_c + 4 g_f"
    reaction_geometries:
      g_cf4: gmtkn55_W4-11:cf4
      g_c: gmtkn55_W4-11:c
      g_f: gmtkn55_W4-11:f
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "71"
  shortname: "71"
  geometry: "gmtkn55_W4-11:hccf"
  reference_value: 398.472
  setup:
    reaction_formula: "1 g_hccf -> 2 g_c + 1 g_f + 1 g_h"
    reaction_geometries:
      g_hccf: gmtkn55_W4-11:hccf
      g_c: gmtkn55_W4-11:c
      g_f: gmtkn55_W4-11:f
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "72"
  shortname: "72"
  geometry: "gmtkn55_W4-11:hcn"
  reference_value: 313.418
  setup:
    reaction_formula: "1 g_hcn -> 1 g_h + 1 g_c + 1 g_n"
    reaction_geometries:
      g_hcn: gmtkn55_W4-11:hcn
      g_h: gmtkn55_W4-11:h
      g_c: gmtkn55_W4-11:c
      g_n: gmtkn55_W4-11:n
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "73"
  shortname: "73"
  geometry: "gmtkn55_W4-11:hnc"
  reference_value: 298.203
  setup:
    reaction_formula: "1 g_hnc -> 1 g_h + 1 g_c + 1 g_n"
    reaction_geometries:
      g_hnc: gmtkn55_W4-11:hnc
      g_h: gmtkn55_W4-11:h
      g_c: gmtkn55_W4-11:c
      g_n: gmtkn55_W4-11:n
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "74"
  shortname: "74"
  geometry: "gmtkn55_W4-11:cch"
  reference_value: 266.163
  setup:
    reaction_formula: "1 g_cch -> 2 g_c + 1 g_h"
    reaction_geometries:
      g_cch: gmtkn55_W4-11:cch
      g_c: gmtkn55_W4-11:c
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "75"
  shortname: "75"
  geometry: "gmtkn55_W4-11:hco"
  reference_value: 279.422
  setup:
    reaction_formula: "1 g_hco -> 1 g_h + 1 g_c + 1 g_o"
    reaction_geometries:
      g_hco: gmtkn55_W4-11:hco
      g_h: gmtkn55_W4-11:h
      g_c: gmtkn55_W4-11:c
      g_o: gmtkn55_W4-11:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "76"
  shortname: "76"
  geometry: "gmtkn55_W4-11:co"
  reference_value: 259.727
  setup:
    reaction_formula: "1 g_co -> 1 g_c + 1 g_o"
    reaction_geometries:
      g_co: gmtkn55_W4-11:co
      g_c: gmtkn55_W4-11:c
      g_o: gmtkn55_W4-11:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "77"
  shortname: "77"
  geometry: "gmtkn55_W4-11:oxirene"
  reference_value: 456.072
  setup:
    reaction_formula: "1 g_oxirene -> 2 g_c + 1 g_o + 2 g_h"
    reaction_geometries:
      g_oxirene: gmtkn55_W4-11:oxirene
      g_c: gmtkn55_W4-11:c
      g_o: gmtkn55_W4-11:o
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "78"
  shortname: "78"
  geometry: "gmtkn55_W4-11:f2co"
  reference_value: 420.636
  setup:
    reaction_formula: "1 g_f2co -> 1 g_c + 1 g_o + 2 g_f"
    reaction_geometries:
      g_f2co: gmtkn55_W4-11:f2co
      g_c: gmtkn55_W4-11:c
      g_o: gmtkn55_W4-11:o
      g_f: gmtkn55_W4-11:f
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "79"
  shortname: "79"
  geometry: "gmtkn55_W4-11:hocn"
  reference_value: 410.066
  setup:
    reaction_formula: "1 g_hocn -> 1 g_c + 1 g_o + 1 g_n + 1 g_h"
    reaction_geometries:
      g_hocn: gmtkn55_W4-11:hocn
      g_c: gmtkn55_W4-11:c
      g_o: gmtkn55_W4-11:o
      g_n: gmtkn55_W4-11:n
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "80"
  shortname: "80"
  geometry: "gmtkn55_W4-11:hooh"
  reference_value: 269.089
  setup:
    reaction_formula: "1 g_hooh -> 2 g_h + 2 g_o"
    reaction_geometries:
      g_hooh: gmtkn55_W4-11:hooh
      g_h: gmtkn55_W4-11:h
      g_o: gmtkn55_W4-11:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "81"
  shortname: "81"
  geometry: "gmtkn55_W4-11:t-n2h2"
  reference_value: 296.534
  setup:
    reaction_formula: "1 g_t-n2h2 -> 2 g_h + 2 g_n"
    reaction_geometries:
      g_t-n2h2: gmtkn55_W4-11:t-n2h2
      g_h: gmtkn55_W4-11:h
      g_n: gmtkn55_W4-11:n
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "82"
  shortname: "82"
  geometry: "gmtkn55_W4-11:hnco"
  reference_value: 434.737
  setup:
    reaction_formula: "1 g_hnco -> 1 g_c + 1 g_o + 1 g_n + 1 g_h"
    reaction_geometries:
      g_hnco: gmtkn55_W4-11:hnco
      g_c: gmtkn55_W4-11:c
      g_o: gmtkn55_W4-11:o
      g_n: gmtkn55_W4-11:n
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "83"
  shortname: "83"
  geometry: "gmtkn55_W4-11:c-n2h2"
  reference_value: 291.135
  setup:
    reaction_formula: "1 g_c-n2h2 -> 2 g_h + 2 g_n"
    reaction_geometries:
      g_c-n2h2: gmtkn55_W4-11:c-n2h2
      g_h: gmtkn55_W4-11:h
      g_n: gmtkn55_W4-11:n
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "84"
  shortname: "84"
  geometry: "gmtkn55_W4-11:cf2"
  reference_value: 258.782
  setup:
    reaction_formula: "1 g_cf2 -> 1 g_c + 2 g_f"
    reaction_geometries:
      g_cf2: gmtkn55_W4-11:cf2
      g_c: gmtkn55_W4-11:c
      g_f: gmtkn55_W4-11:f
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "85"
  shortname: "85"
  geometry: "gmtkn55_W4-11:co2"
  reference_value: 390.141
  setup:
    reaction_formula: "1 g_co2 -> 1 g_c + 2 g_o"
    reaction_geometries:
      g_co2: gmtkn55_W4-11:co2
      g_c: gmtkn55_W4-11:c
      g_o: gmtkn55_W4-11:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "86"
  shortname: "86"
  geometry: "gmtkn55_W4-11:fccf"
  reference_value: 386.087
  setup:
    reaction_formula: "1 g_fccf -> 2 g_c + 2 g_f"
    reaction_geometries:
      g_fccf: gmtkn55_W4-11:fccf
      g_c: gmtkn55_W4-11:c
      g_f: gmtkn55_W4-11:f
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "87"
  shortname: "87"
  geometry: "gmtkn55_W4-11:dioxirane"
  reference_value: 410.029
  setup:
    reaction_formula: "1 g_dioxirane -> 1 g_c + 2 g_o + 2 g_h"
    reaction_geometries:
      g_dioxirane: gmtkn55_W4-11:dioxirane
      g_c: gmtkn55_W4-11:c
      g_o: gmtkn55_W4-11:o
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "88"
  shortname: "88"
  geometry: "gmtkn55_W4-11:cf"
  reference_value: 132.721
  setup:
    reaction_formula: "1 g_cf -> 1 g_c + 1 g_f"
    reaction_geometries:
      g_cf: gmtkn55_W4-11:cf
      g_c: gmtkn55_W4-11:c
      g_f: gmtkn55_W4-11:f
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "89"
  shortname: "89"
  geometry: "gmtkn55_W4-11:ssh"
  reference_value: 165.128
  setup:
    reaction_formula: "1 g_ssh -> 2 g_s + 1 g_h"
    reaction_geometries:
      g_ssh: gmtkn55_W4-11:ssh
      g_s: gmtkn55_W4-11:s
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "90"
  shortname: "90"
  geometry: "gmtkn55_W4-11:hocl"
  reference_value: 166.229
  setup:
    reaction_formula: "1 g_hocl -> 1 g_h + 1 g_o + 1 g_cl"
    reaction_geometries:
      g_hocl: gmtkn55_W4-11:hocl
      g_h: gmtkn55_W4-11:h
      g_o: gmtkn55_W4-11:o
      g_cl: gmtkn55_W4-11:cl
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "91"
  shortname: "91"
  geometry: "gmtkn55_W4-11:nccn"
  reference_value: 502.037
  setup:
    reaction_formula: "1 g_nccn -> 2 g_n + 2 g_c"
    reaction_geometries:
      g_nccn: gmtkn55_W4-11:nccn
      g_n: gmtkn55_W4-11:n
      g_c: gmtkn55_W4-11:c
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "92"
  shortname: "92"
  geometry: "gmtkn55_W4-11:n2"
  reference_value: 228.485
  setup:
    reaction_formula: "1 g_n2 -> 2 g_n"
    reaction_geometries:
      g_n2: gmtkn55_W4-11:n2
      g_n: gmtkn55_W4-11:n
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "93"
  shortname: "93"
  geometry: "gmtkn55_W4-11:n2h"
  reference_value: 224.864
  setup:
    reaction_formula: "1 g_n2h -> 2 g_n + 1 g_h"
    reaction_geometries:
      g_n2h: gmtkn55_W4-11:n2h
      g_n: gmtkn55_W4-11:n
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "94"
  shortname: "94"
  geometry: "gmtkn55_W4-11:ocs"
  reference_value: 335.747
  setup:
    reaction_formula: "1 g_ocs -> 1 g_o + 1 g_c + 1 g_s"
    reaction_geometries:
      g_ocs: gmtkn55_W4-11:ocs
      g_o: gmtkn55_W4-11:o
      g_c: gmtkn55_W4-11:c
      g_s: gmtkn55_W4-11:s
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "95"
  shortname: "95"
  geometry: "gmtkn55_W4-11:sio"
  reference_value: 193.052
  setup:
    reaction_formula: "1 g_sio -> 1 g_si + 1 g_o"
    reaction_geometries:
      g_sio: gmtkn55_W4-11:sio
      g_si: gmtkn55_W4-11:si
      g_o: gmtkn55_W4-11:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "96"
  shortname: "96"
  geometry: "gmtkn55_W4-11:clcn"
  reference_value: 285.447
  setup:
    reaction_formula: "1 g_clcn -> 1 g_cl + 1 g_c + 1 g_n"
    reaction_geometries:
      g_clcn: gmtkn55_W4-11:clcn
      g_cl: gmtkn55_W4-11:cl
      g_c: gmtkn55_W4-11:c
      g_n: gmtkn55_W4-11:n
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "97"
  shortname: "97"
  geometry: "gmtkn55_W4-11:hoo"
  reference_value: 175.533
  setup:
    reaction_formula: "1 g_hoo -> 1 g_h + 2 g_o"
    reaction_geometries:
      g_hoo: gmtkn55_W4-11:hoo
      g_h: gmtkn55_W4-11:h
      g_o: gmtkn55_W4-11:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "98"
  shortname: "98"
  geometry: "gmtkn55_W4-11:hcno"
  reference_value: 364.971
  setup:
    reaction_formula: "1 g_hcno -> 1 g_c + 1 g_o + 1 g_n + 1 g_h"
    reaction_geometries:
      g_hcno: gmtkn55_W4-11:hcno
      g_c: gmtkn55_W4-11:c
      g_o: gmtkn55_W4-11:o
      g_n: gmtkn55_W4-11:n
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "99"
  shortname: "99"
  geometry: "gmtkn55_W4-11:honc"
  reference_value: 350.149
  setup:
    reaction_formula: "1 g_honc -> 1 g_c + 1 g_o + 1 g_n + 1 g_h"
    reaction_geometries:
      g_honc: gmtkn55_W4-11:honc
      g_c: gmtkn55_W4-11:c
      g_o: gmtkn55_W4-11:o
      g_n: gmtkn55_W4-11:n
      g_h: gmtkn55_W4-11:h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "100"
  shortname: "100"
  geometry: "gmtkn55_W4-11:hno"
  reference_value: 205.890
  setup:
    reaction_formula: "1 g_hno -> 1 g_h + 1 g_n + 1 g_o"
    reaction_geometries:
      g_hno: gmtkn55_W4-11:hno
      g_h: gmtkn55_W4-11:h
      g_n: gmtkn55_W4-11:n
      g_o: gmtkn55_W4-11:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "101"
  shortname: "101"
  geometry: "gmtkn55_W4-11:hof"
  reference_value: 158.653
  setup:
    reaction_formula: "1 g_hof -> 1 g_h + 1 g_o + 1 g_f"
    reaction_geometries:
      g_hof: gmtkn55_W4-11:hof
      g_h: gmtkn55_W4-11:h
      g_o: gmtkn55_W4-11:o
      g_f: gmtkn55_W4-11:f
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "102"
  shortname: "102"
  geometry: "gmtkn55_W4-11:c-hono"
  reference_value: 312.219
  setup:
    reaction_formula: "1 g_c-hono -> 1 g_h + 1 g_n + 2 g_o"
    reaction_geometries:
      g_c-hono: gmtkn55_W4-11:c-hono
      g_h: gmtkn55_W4-11:h
      g_n: gmtkn55_W4-11:n
      g_o: gmtkn55_W4-11:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "103"
  shortname: "103"
  geometry: "gmtkn55_W4-11:t-hono"
  reference_value: 312.649
  setup:
    reaction_formula: "1 g_t-hono -> 1 g_h + 1 g_n + 2 g_o"
    reaction_geometries:
      g_t-hono: gmtkn55_W4-11:t-hono
      g_h: gmtkn55_W4-11:h
      g_n: gmtkn55_W4-11:n
      g_o: gmtkn55_W4-11:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "104"
  shortname: "104"
  geometry: "gmtkn55_W4-11:cs2"
  reference_value: 280.778
  setup:
    reaction_formula: "1 g_cs2 -> 1 g_c + 2 g_s"
    reaction_geometries:
      g_cs2: gmtkn55_W4-11:cs2
      g_c: gmtkn55_W4-11:c
      g_s: gmtkn55_W4-11:s
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "105"
  shortname: "105"
  geometry: "gmtkn55_W4-11:hnnn"
  reference_value: 331.785
  setup:
    reaction_formula: "1 g_hnnn -> 1 g_h + 3 g_n"
    reaction_geometries:
      g_hnnn: gmtkn55_W4-11:hnnn
      g_h: gmtkn55_W4-11:h
      g_n: gmtkn55_W4-11:n
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "106"
  shortname: "106"
  geometry: "gmtkn55_W4-11:cs"
  reference_value: 172.218
  setup:
    reaction_formula: "1 g_cs -> 1 g_c + 1 g_s"
    reaction_geometries:
      g_cs: gmtkn55_W4-11:cs
      g_c: gmtkn55_W4-11:c
      g_s: gmtkn55_W4-11:s
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "107"
  shortname: "107"
  geometry: "gmtkn55_W4-11:cn"
  reference_value: 181.350
  setup:
    reaction_formula: "1 g_cn -> 1 g_c + 1 g_n"
    reaction_geometries:
      g_cn: gmtkn55_W4-11:cn
      g_c: gmtkn55_W4-11:c
      g_n: gmtkn55_W4-11:n
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "108"
  shortname: "108"
  geometry: "gmtkn55_W4-11:so3"
  reference_value: 346.943
  setup:
    reaction_formula: "1 g_so3 -> 1 g_s + 3 g_o"
    reaction_geometries:
      g_so3: gmtkn55_W4-11:so3
      g_s: gmtkn55_W4-11:s
      g_o: gmtkn55_W4-11:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "109"
  shortname: "109"
  geometry: "gmtkn55_W4-11:ccl2"
  reference_value: 177.357
  setup:
    reaction_formula: "1 g_ccl2 -> 1 g_c + 2 g_cl"
    reaction_geometries:
      g_ccl2: gmtkn55_W4-11:ccl2
      g_c: gmtkn55_W4-11:c
      g_cl: gmtkn55_W4-11:cl
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "110"
  shortname: "110"
  geometry: "gmtkn55_W4-11:bn3pi"
  reference_value: 105.815
  setup:
    reaction_formula: "1 g_bn3pi -> 1 g_b + 1 g_n"
    reaction_geometries:
      g_bn3pi: gmtkn55_W4-11:bn3pi
      g_b: gmtkn55_W4-11:b
      g_n: gmtkn55_W4-11:n
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "111"
  shortname: "111"
  geometry: "gmtkn55_W4-11:so2"
  reference_value: 260.621
  setup:
    reaction_formula: "1 g_so2 -> 1 g_s + 2 g_o"
    reaction_geometries:
      g_so2: gmtkn55_W4-11:so2
      g_s: gmtkn55_W4-11:s
      g_o: gmtkn55_W4-11:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "112"
  shortname: "112"
  geometry: "gmtkn55_W4-11:no"
  reference_value: 152.745
  setup:
    reaction_formula: "1 g_no -> 1 g_n + 1 g_o"
    reaction_geometries:
      g_no: gmtkn55_W4-11:no
      g_n: gmtkn55_W4-11:n
      g_o: gmtkn55_W4-11:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "113"
  shortname: "113"
  geometry: "gmtkn55_W4-11:so"
  reference_value: 126.465
  setup:
    reaction_formula: "1 g_so -> 1 g_s + 1 g_o"
    reaction_geometries:
      g_so: gmtkn55_W4-11:so
      g_s: gmtkn55_W4-11:s
      g_o: gmtkn55_W4-11:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "114"
  shortname: "114"
  geometry: "gmtkn55_W4-11:n2o"
  reference_value: 270.849
  setup:
    reaction_formula: "1 g_n2o -> 2 g_n + 1 g_o"
    reaction_geometries:
      g_n2o: gmtkn55_W4-11:n2o
      g_n: gmtkn55_W4-11:n
      g_o: gmtkn55_W4-11:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "115"
  shortname: "115"
  geometry: "gmtkn55_W4-11:c-hooo"
  reference_value: 233.089
  setup:
    reaction_formula: "1 g_c-hooo -> 1 g_h + 3 g_o"
    reaction_geometries:
      g_c-hooo: gmtkn55_W4-11:c-hooo
      g_h: gmtkn55_W4-11:h
      g_o: gmtkn55_W4-11:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "116"
  shortname: "116"
  geometry: "gmtkn55_W4-11:s2"
  reference_value: 104.251
  setup:
    reaction_formula: "1 g_s2 -> 2 g_s"
    reaction_geometries:
      g_s2: gmtkn55_W4-11:s2
      g_s: gmtkn55_W4-11:s
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "117"
  shortname: "117"
  geometry: "gmtkn55_W4-11:p4"
  reference_value: 290.578
  setup:
    reaction_formula: "1 g_p4 -> 4 g_p"
    reaction_geometries:
      g_p4: gmtkn55_W4-11:p4
      g_p: gmtkn55_W4-11:p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "118"
  shortname: "118"
  geometry: "gmtkn55_W4-11:cl2"
  reference_value: 59.750
  setup:
    reaction_formula: "1 g_cl2 -> 2 g_cl"
    reaction_geometries:
      g_cl2: gmtkn55_W4-11:cl2
      g_cl: gmtkn55_W4-11:cl
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "119"
  shortname: "119"
  geometry: "gmtkn55_W4-11:o2"
  reference_value: 120.824
  setup:
    reaction_formula: "1 g_o2 -> 2 g_o"
    reaction_geometries:
      g_o2: gmtkn55_W4-11:o2
      g_o: gmtkn55_W4-11:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "120"
  shortname: "120"
  geometry: "gmtkn55_W4-11:f2"
  reference_value: 39.042
  setup:
    reaction_formula: "1 g_f2 -> 2 g_f"
    reaction_geometries:
      g_f2: gmtkn55_W4-11:f2
      g_f: gmtkn55_W4-11:f
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "121"
  shortname: "121"
  geometry: "gmtkn55_W4-11:t-hooo"
  reference_value: 233.297
  setup:
    reaction_formula: "1 g_t-hooo -> 1 g_h + 3 g_o"
    reaction_geometries:
      g_t-hooo: gmtkn55_W4-11:t-hooo
      g_h: gmtkn55_W4-11:h
      g_o: gmtkn55_W4-11:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "122"
  shortname: "122"
  geometry: "gmtkn55_W4-11:s2o"
  reference_value: 208.781
  setup:
    reaction_formula: "1 g_s2o -> 2 g_s + 1 g_o"
    reaction_geometries:
      g_s2o: gmtkn55_W4-11:s2o
      g_s: gmtkn55_W4-11:s
      g_o: gmtkn55_W4-11:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "123"
  shortname: "123"
  geometry: "gmtkn55_W4-11:p2"
  reference_value: 117.593
  setup:
    reaction_formula: "1 g_p2 -> 2 g_p"
    reaction_geometries:
      g_p2: gmtkn55_W4-11:p2
      g_p: gmtkn55_W4-11:p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "124"
  shortname: "124"
  geometry: "gmtkn55_W4-11:clf"
  reference_value: 62.800
  setup:
    reaction_formula: "1 g_clf -> 1 g_cl + 1 g_f"
    reaction_geometries:
      g_clf: gmtkn55_W4-11:clf
      g_cl: gmtkn55_W4-11:cl
      g_f: gmtkn55_W4-11:f
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "125"
  shortname: "125"
  geometry: "gmtkn55_W4-11:no2"
  reference_value: 227.882
  setup:
    reaction_formula: "1 g_no2 -> 1 g_n + 2 g_o"
    reaction_geometries:
      g_no2: gmtkn55_W4-11:no2
      g_n: gmtkn55_W4-11:n
      g_o: gmtkn55_W4-11:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "126"
  shortname: "126"
  geometry: "gmtkn55_W4-11:clo"
  reference_value: 65.447
  setup:
    reaction_formula: "1 g_clo -> 1 g_cl + 1 g_o"
    reaction_geometries:
      g_clo: gmtkn55_W4-11:clo
      g_cl: gmtkn55_W4-11:cl
      g_o: gmtkn55_W4-11:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "127"
  shortname: "127"
  geometry: "gmtkn55_W4-11:s3"
  reference_value: 168.364
  setup:
    reaction_formula: "1 g_s3 -> 3 g_s"
    reaction_geometries:
      g_s3: gmtkn55_W4-11:s3
      g_s: gmtkn55_W4-11:s
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "128"
  shortname: "128"
  geometry: "gmtkn55_W4-11:cl2o"
  reference_value: 101.457
  setup:
    reaction_formula: "1 g_cl2o -> 2 g_cl + 1 g_o"
    reaction_geometries:
      g_cl2o: gmtkn55_W4-11:cl2o
      g_cl: gmtkn55_W4-11:cl
      g_o: gmtkn55_W4-11:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "129"
  shortname: "129"
  geometry: "gmtkn55_W4-11:s4-c2v"
  reference_value: 234.348
  setup:
    reaction_formula: "1 g_s4-c2v -> 4 g_s"
    reaction_geometries:
      g_s4-c2v: gmtkn55_W4-11:s4-c2v
      g_s: gmtkn55_W4-11:s
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "130"
  shortname: "130"
  geometry: "gmtkn55_W4-11:of"
  reference_value: 53.075
  setup:
    reaction_formula: "1 g_of -> 1 g_o + 1 g_f"
    reaction_geometries:
      g_of: gmtkn55_W4-11:of
      g_o: gmtkn55_W4-11:o
      g_f: gmtkn55_W4-11:f
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "131"
  shortname: "131"
  geometry: "gmtkn55_W4-11:c2"
  reference_value: 147.023
  setup:
    reaction_formula: "1 g_c2 -> 2 g_c"
    reaction_geometries:
      g_c2: gmtkn55_W4-11:c2
      g_c: gmtkn55_W4-11:c
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "132"
  shortname: "132"
  geometry: "gmtkn55_W4-11:oclo"
  reference_value: 128.120
  setup:
    reaction_formula: "1 g_oclo -> 2 g_o + 1 g_cl"
    reaction_geometries:
      g_oclo: gmtkn55_W4-11:oclo
      g_o: gmtkn55_W4-11:o
      g_cl: gmtkn55_W4-11:cl
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "133"
  shortname: "133"
  geometry: "gmtkn55_W4-11:f2o"
  reference_value: 93.780
  setup:
    reaction_formula: "1 g_f2o -> 2 g_f + 1 g_o"
    reaction_geometries:
      g_f2o: gmtkn55_W4-11:f2o
      g_f: gmtkn55_W4-11:f
      g_o: gmtkn55_W4-11:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "134"
  shortname: "134"
  geometry: "gmtkn55_W4-11:b2"
  reference_value: 67.459
  setup:
    reaction_formula: "1 g_b2 -> 2 g_b"
    reaction_geometries:
      g_b2: gmtkn55_W4-11:b2
      g_b: gmtkn55_W4-11:b
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "135"
  shortname: "135"
  geometry: "gmtkn55_W4-11:fo2"
  reference_value: 134.721
  setup:
    reaction_formula: "1 g_fo2 -> 1 g_f + 2 g_o"
    reaction_geometries:
      g_fo2: gmtkn55_W4-11:fo2
      g_f: gmtkn55_W4-11:f
      g_o: gmtkn55_W4-11:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "136"
  shortname: "136"
  geometry: "gmtkn55_W4-11:cloo"
  reference_value: 126.385
  setup:
    reaction_formula: "1 g_cloo -> 1 g_cl + 2 g_o"
    reaction_geometries:
      g_cloo: gmtkn55_W4-11:cloo
      g_cl: gmtkn55_W4-11:cl
      g_o: gmtkn55_W4-11:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "137"
  shortname: "137"
  geometry: "gmtkn55_W4-11:foof"
  reference_value: 152.369
  setup:
    reaction_formula: "1 g_foof -> 2 g_f + 2 g_o"
    reaction_geometries:
      g_foof: gmtkn55_W4-11:foof
      g_f: gmtkn55_W4-11:f
      g_o: gmtkn55_W4-11:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "138"
  shortname: "138"
  geometry: "gmtkn55_W4-11:o3"
  reference_value: 147.428
  setup:
    reaction_formula: "1 g_o3 -> 3 g_o"
    reaction_geometries:
      g_o3: gmtkn55_W4-11:o3
      g_o: gmtkn55_W4-11:o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "139"
  shortname: "139"
  geometry: "gmtkn55_W4-11:bn"
  reference_value: 105.239
  setup:
    reaction_formula: "1 g_bn -> 1 g_b + 1 g_n"
    reaction_geometries:
      g_bn: gmtkn55_W4-11:bn
      g_b: gmtkn55_W4-11:b
      g_n: gmtkn55_W4-11:n
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "140"
  shortname: "140"
  geometry: "gmtkn55_W4-11:be2"
  reference_value: 2.669
  setup:
    reaction_formula: "1 g_be2 -> 2 g_be"
    reaction_geometries:
      g_be2: gmtkn55_W4-11:be2
      g_be: gmtkn55_W4-11:be
  tags: ""