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

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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN_MB08-165
  references: 
    "10.1021/ct800511q": "Korth, M.; Grimme, S. J. Chem. Theory Comput. 2009, 5, 993-1003."
    "10.1021/ct100466k": "Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2011, 7 (2), 291–309."
  text: "decomposition energies of artificial molecules"
  method_energy: "CCSD(T)/CBS"

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn_MB08-165:001"
  reference_value: 128.981
  setup:
    reaction_formula: "2 g_001 -> 2 g_170_c + 1 g_172_o + 2 g_166_h"
    reaction_geometries:
      g_001: gmtkn_MB08-165:001
      g_170_c: gmtkn_MB08-165:170_c
      g_172_o: gmtkn_MB08-165:172_o
      g_166_h: gmtkn_MB08-165:166_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn_MB08-165:002"
  reference_value: 10.1995
  setup:
    reaction_formula: "2 g_002 -> 1 g_171_n + 1 g_172_o + 1 g_178_p + 5 g_166_h"
    reaction_geometries:
      g_002: gmtkn_MB08-165:002
      g_171_n: gmtkn_MB08-165:171_n
      g_172_o: gmtkn_MB08-165:172_o
      g_178_p: gmtkn_MB08-165:178_p
      g_166_h: gmtkn_MB08-165:166_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn_MB08-165:003"
  reference_value: -64.5198
  setup:
    reaction_formula: "2 g_003 + 8 g_166_h -> 4 g_169_b + 2 g_170_c + 2 g_167_li + 1 g_171_n"
    reaction_geometries:
      g_003: gmtkn_MB08-165:003
      g_166_h: gmtkn_MB08-165:166_h
      g_169_b: gmtkn_MB08-165:169_b
      g_170_c: gmtkn_MB08-165:170_c
      g_167_li: gmtkn_MB08-165:167_li
      g_171_n: gmtkn_MB08-165:171_n
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn_MB08-165:004"
  reference_value: 64.2156
  setup:
    reaction_formula: "2 g_004 -> 2 g_168_be + 1 g_179_s + 4 g_166_h"
    reaction_geometries:
      g_004: gmtkn_MB08-165:004
      g_168_be: gmtkn_MB08-165:168_be
      g_179_s: gmtkn_MB08-165:179_s
      g_166_h: gmtkn_MB08-165:166_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn_MB08-165:005"
  reference_value: 103.341
  setup:
    reaction_formula: "2 g_005 -> 2 g_168_be + 1 g_180_cl + 1 g_171_n + 3 g_166_h"
    reaction_geometries:
      g_005: gmtkn_MB08-165:005
      g_168_be: gmtkn_MB08-165:168_be
      g_180_cl: gmtkn_MB08-165:180_cl
      g_171_n: gmtkn_MB08-165:171_n
      g_166_h: gmtkn_MB08-165:166_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn_MB08-165:006"
  reference_value: 94.8625
  setup:
    reaction_formula: "2 g_006 + 4 g_166_h -> 2 g_176_al + 2 g_169_b + 2 g_168_be + 1 g_171_n"
    reaction_geometries:
      g_006: gmtkn_MB08-165:006
      g_166_h: gmtkn_MB08-165:166_h
      g_176_al: gmtkn_MB08-165:176_al
      g_169_b: gmtkn_MB08-165:169_b
      g_168_be: gmtkn_MB08-165:168_be
      g_171_n: gmtkn_MB08-165:171_n
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn_MB08-165:007"
  reference_value: -83.7923
  setup:
    reaction_formula: "2 g_007 -> 2 g_177_si + 3 g_166_h"
    reaction_geometries:
      g_007: gmtkn_MB08-165:007
      g_177_si: gmtkn_MB08-165:177_si
      g_166_h: gmtkn_MB08-165:166_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn_MB08-165:008"
  reference_value: -87.8609
  setup:
    reaction_formula: "1 g_008 + 2 g_166_h -> 2 g_170_c + 1 g_167_li"
    reaction_geometries:
      g_008: gmtkn_MB08-165:008
      g_166_h: gmtkn_MB08-165:166_h
      g_170_c: gmtkn_MB08-165:170_c
      g_167_li: gmtkn_MB08-165:167_li
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn_MB08-165:009"
  reference_value: 101.855
  setup:
    reaction_formula: "2 g_009 + 4 g_166_h -> 2 g_176_al + 2 g_169_b + 2 g_168_be + 1 g_173_f"
    reaction_geometries:
      g_009: gmtkn_MB08-165:009
      g_166_h: gmtkn_MB08-165:166_h
      g_176_al: gmtkn_MB08-165:176_al
      g_169_b: gmtkn_MB08-165:169_b
      g_168_be: gmtkn_MB08-165:168_be
      g_173_f: gmtkn_MB08-165:173_f
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn_MB08-165:010"
  reference_value: 73.4314
  setup:
    reaction_formula: "1 g_010 -> 1 g_174_na + 1 g_172_o + 2 g_166_h"
    reaction_geometries:
      g_010: gmtkn_MB08-165:010
      g_174_na: gmtkn_MB08-165:174_na
      g_172_o: gmtkn_MB08-165:172_o
      g_166_h: gmtkn_MB08-165:166_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "11"
  shortname: "11"
  geometry: "gmtkn_MB08-165:011"
  reference_value: -69.9266
  setup:
    reaction_formula: "2 g_011 -> 2 g_168_be + 5 g_166_h"
    reaction_geometries:
      g_011: gmtkn_MB08-165:011
      g_168_be: gmtkn_MB08-165:168_be
      g_166_h: gmtkn_MB08-165:166_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "12"
  shortname: "12"
  geometry: "gmtkn_MB08-165:012"
  reference_value: 6.29251
  setup:
    reaction_formula: "1 g_012 -> 1 g_169_b + 2 g_166_h"
    reaction_geometries:
      g_012: gmtkn_MB08-165:012
      g_169_b: gmtkn_MB08-165:169_b
      g_166_h: gmtkn_MB08-165:166_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "13"
  shortname: "13"
  geometry: "gmtkn_MB08-165:013"
  reference_value: -7.72743
  setup:
    reaction_formula: "2 g_013 -> 2 g_168_be + 1 g_178_p + 4 g_166_h"
    reaction_geometries:
      g_013: gmtkn_MB08-165:013
      g_168_be: gmtkn_MB08-165:168_be
      g_178_p: gmtkn_MB08-165:178_p
      g_166_h: gmtkn_MB08-165:166_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "14"
  shortname: "14"
  geometry: "gmtkn_MB08-165:014"
  reference_value: 212.84
  setup:
    reaction_formula: "2 g_014 -> 4 g_167_li + 1 g_172_o + 3 g_166_h"
    reaction_geometries:
      g_014: gmtkn_MB08-165:014
      g_167_li: gmtkn_MB08-165:167_li
      g_172_o: gmtkn_MB08-165:172_o
      g_166_h: gmtkn_MB08-165:166_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "15"
  shortname: "15"
  geometry: "gmtkn_MB08-165:015"
  reference_value: 167.785
  setup:
    reaction_formula: "2 g_015 -> 2 g_168_be + 1 g_172_o + 4 g_166_h"
    reaction_geometries:
      g_015: gmtkn_MB08-165:015
      g_168_be: gmtkn_MB08-165:168_be
      g_172_o: gmtkn_MB08-165:172_o
      g_166_h: gmtkn_MB08-165:166_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "16"
  shortname: "16"
  geometry: "gmtkn_MB08-165:016"
  reference_value: 70.6529
  setup:
    reaction_formula: "1 g_016 -> 1 g_169_b + 1 g_167_li + 1 g_166_h"
    reaction_geometries:
      g_016: gmtkn_MB08-165:016
      g_169_b: gmtkn_MB08-165:169_b
      g_167_li: gmtkn_MB08-165:167_li
      g_166_h: gmtkn_MB08-165:166_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "17"
  shortname: "17"
  geometry: "gmtkn_MB08-165:017"
  reference_value: 93.7936
  setup:
    reaction_formula: "2 g_017 -> 2 g_168_be + 1 g_180_cl + 1 g_179_s + 3 g_166_h"
    reaction_geometries:
      g_017: gmtkn_MB08-165:017
      g_168_be: gmtkn_MB08-165:168_be
      g_180_cl: gmtkn_MB08-165:180_cl
      g_179_s: gmtkn_MB08-165:179_s
      g_166_h: gmtkn_MB08-165:166_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "18"
  shortname: "18"
  geometry: "gmtkn_MB08-165:018"
  reference_value: -2.14101
  setup:
    reaction_formula: "1 g_018 -> 1 g_175_mg + 1 g_177_si"
    reaction_geometries:
      g_018: gmtkn_MB08-165:018
      g_175_mg: gmtkn_MB08-165:175_mg
      g_177_si: gmtkn_MB08-165:177_si
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "19"
  shortname: "19"
  geometry: "gmtkn_MB08-165:019"
  reference_value: 79.8097
  setup:
    reaction_formula: "2 g_019 -> 2 g_169_b + 2 g_175_mg + 1 g_178_p"
    reaction_geometries:
      g_019: gmtkn_MB08-165:019
      g_169_b: gmtkn_MB08-165:169_b
      g_175_mg: gmtkn_MB08-165:175_mg
      g_178_p: gmtkn_MB08-165:178_p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "20"
  shortname: "20"
  geometry: "gmtkn_MB08-165:020"
  reference_value: 315.129
  setup:
    reaction_formula: "2 g_020 -> 2 g_169_b + 1 g_173_f + 2 g_167_li + 1 g_166_h"
    reaction_geometries:
      g_020: gmtkn_MB08-165:020
      g_169_b: gmtkn_MB08-165:169_b
      g_173_f: gmtkn_MB08-165:173_f
      g_167_li: gmtkn_MB08-165:167_li
      g_166_h: gmtkn_MB08-165:166_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "21"
  shortname: "21"
  geometry: "gmtkn_MB08-165:021"
  reference_value: 145.384
  setup:
    reaction_formula: "2 g_021 + 7 g_166_h -> 2 g_168_be + 4 g_170_c + 1 g_173_f + 1 g_179_s"
    reaction_geometries:
      g_021: gmtkn_MB08-165:021
      g_166_h: gmtkn_MB08-165:166_h
      g_168_be: gmtkn_MB08-165:168_be
      g_170_c: gmtkn_MB08-165:170_c
      g_173_f: gmtkn_MB08-165:173_f
      g_179_s: gmtkn_MB08-165:179_s
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "22"
  shortname: "22"
  geometry: "gmtkn_MB08-165:022"
  reference_value: 82.0241
  setup:
    reaction_formula: "2 g_022 -> 1 g_172_o + 1 g_178_p + 6 g_166_h"
    reaction_geometries:
      g_022: gmtkn_MB08-165:022
      g_172_o: gmtkn_MB08-165:172_o
      g_178_p: gmtkn_MB08-165:178_p
      g_166_h: gmtkn_MB08-165:166_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "23"
  shortname: "23"
  geometry: "gmtkn_MB08-165:023"
  reference_value: 33.4068
  setup:
    reaction_formula: "1 g_023 -> 1 g_169_b + 2 g_167_li"
    reaction_geometries:
      g_023: gmtkn_MB08-165:023
      g_169_b: gmtkn_MB08-165:169_b
      g_167_li: gmtkn_MB08-165:167_li
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "24"
  shortname: "24"
  geometry: "gmtkn_MB08-165:024"
  reference_value: 166.621
  setup:
    reaction_formula: "2 g_024 -> 2 g_169_b + 2 g_168_be + 1 g_179_s"
    reaction_geometries:
      g_024: gmtkn_MB08-165:024
      g_169_b: gmtkn_MB08-165:169_b
      g_168_be: gmtkn_MB08-165:168_be
      g_179_s: gmtkn_MB08-165:179_s
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "25"
  shortname: "25"
  geometry: "gmtkn_MB08-165:025"
  reference_value: -34.7981
  setup:
    reaction_formula: "2 g_025 -> 1 g_171_n + 1 g_179_s + 6 g_166_h"
    reaction_geometries:
      g_025: gmtkn_MB08-165:025
      g_171_n: gmtkn_MB08-165:171_n
      g_179_s: gmtkn_MB08-165:179_s
      g_166_h: gmtkn_MB08-165:166_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "26"
  shortname: "26"
  geometry: "gmtkn_MB08-165:026"
  reference_value: -53.9231
  setup:
    reaction_formula: "1 g_026 -> 1 g_169_b + 1 g_171_n + 1 g_166_h"
    reaction_geometries:
      g_026: gmtkn_MB08-165:026
      g_169_b: gmtkn_MB08-165:169_b
      g_171_n: gmtkn_MB08-165:171_n
      g_166_h: gmtkn_MB08-165:166_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "27"
  shortname: "27"
  geometry: "gmtkn_MB08-165:027"
  reference_value: -64.2575
  setup:
    reaction_formula: "1 g_027 + 1 g_166_h -> 1 g_170_c + 1 g_177_si"
    reaction_geometries:
      g_027: gmtkn_MB08-165:027
      g_166_h: gmtkn_MB08-165:166_h
      g_170_c: gmtkn_MB08-165:170_c
      g_177_si: gmtkn_MB08-165:177_si
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "28"
  shortname: "28"
  geometry: "gmtkn_MB08-165:028"
  reference_value: 228.294
  setup:
    reaction_formula: "2 g_028 -> 2 g_169_b + 1 g_173_f + 1 g_172_o + 2 g_166_h"
    reaction_geometries:
      g_028: gmtkn_MB08-165:028
      g_169_b: gmtkn_MB08-165:169_b
      g_173_f: gmtkn_MB08-165:173_f
      g_172_o: gmtkn_MB08-165:172_o
      g_166_h: gmtkn_MB08-165:166_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "29"
  shortname: "29"
  geometry: "gmtkn_MB08-165:029"
  reference_value: 141.522
  setup:
    reaction_formula: "2 g_029 + 2 g_166_h -> 2 g_170_c + 1 g_173_f + 2 g_175_mg + 1 g_172_o"
    reaction_geometries:
      g_029: gmtkn_MB08-165:029
      g_166_h: gmtkn_MB08-165:166_h
      g_170_c: gmtkn_MB08-165:170_c
      g_173_f: gmtkn_MB08-165:173_f
      g_175_mg: gmtkn_MB08-165:175_mg
      g_172_o: gmtkn_MB08-165:172_o
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "30"
  shortname: "30"
  geometry: "gmtkn_MB08-165:030"
  reference_value: -5.2389
  setup:
    reaction_formula: "2 g_030 -> 2 g_168_be + 1 g_171_n + 4 g_166_h"
    reaction_geometries:
      g_030: gmtkn_MB08-165:030
      g_168_be: gmtkn_MB08-165:168_be
      g_171_n: gmtkn_MB08-165:171_n
      g_166_h: gmtkn_MB08-165:166_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "31"
  shortname: "31"
  geometry: "gmtkn_MB08-165:031"
  reference_value: 199.354
  setup:
    reaction_formula: "2 g_031 -> 2 g_169_b + 1 g_173_f + 3 g_166_h"
    reaction_geometries:
      g_031: gmtkn_MB08-165:031
      g_169_b: gmtkn_MB08-165:169_b
      g_173_f: gmtkn_MB08-165:173_f
      g_166_h: gmtkn_MB08-165:166_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "32"
  shortname: "32"
  geometry: "gmtkn_MB08-165:032"
  reference_value: 346.765
  setup:
    reaction_formula: "2 g_032 + 7 g_166_h -> 2 g_176_al + 4 g_167_li + 1 g_171_n + 1 g_172_o + 2 g_177_si"
    reaction_geometries:
      g_032: gmtkn_MB08-165:032
      g_166_h: gmtkn_MB08-165:166_h
      g_176_al: gmtkn_MB08-165:176_al
      g_167_li: gmtkn_MB08-165:167_li
      g_171_n: gmtkn_MB08-165:171_n
      g_172_o: gmtkn_MB08-165:172_o
      g_177_si: gmtkn_MB08-165:177_si
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "33"
  shortname: "33"
  geometry: "gmtkn_MB08-165:033"
  reference_value: 246.838
  setup:
    reaction_formula: "2 g_033 -> 2 g_169_b + 1 g_180_cl + 1 g_173_f + 2 g_166_h"
    reaction_geometries:
      g_033: gmtkn_MB08-165:033
      g_169_b: gmtkn_MB08-165:169_b
      g_180_cl: gmtkn_MB08-165:180_cl
      g_173_f: gmtkn_MB08-165:173_f
      g_166_h: gmtkn_MB08-165:166_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "34"
  shortname: "34"
  geometry: "gmtkn_MB08-165:034"
  reference_value: -9.71568
  setup:
    reaction_formula: "2 g_034 -> 2 g_170_c + 1 g_173_f + 2 g_167_li"
    reaction_geometries:
      g_034: gmtkn_MB08-165:034
      g_170_c: gmtkn_MB08-165:170_c
      g_173_f: gmtkn_MB08-165:173_f
      g_167_li: gmtkn_MB08-165:167_li
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "35"
  shortname: "35"
  geometry: "gmtkn_MB08-165:035"
  reference_value: -4.9177
  setup:
    reaction_formula: "1 g_035 + 3 g_166_h -> 1 g_169_b + 1 g_170_c + 1 g_167_li + 1 g_175_mg"
    reaction_geometries:
      g_035: gmtkn_MB08-165:035
      g_166_h: gmtkn_MB08-165:166_h
      g_169_b: gmtkn_MB08-165:169_b
      g_170_c: gmtkn_MB08-165:170_c
      g_167_li: gmtkn_MB08-165:167_li
      g_175_mg: gmtkn_MB08-165:175_mg
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "36"
  shortname: "36"
  geometry: "gmtkn_MB08-165:036"
  reference_value: -34.4301
  setup:
    reaction_formula: "2 g_036 + 1 g_166_h -> 2 g_170_c + 2 g_167_li + 2 g_174_na"
    reaction_geometries:
      g_036: gmtkn_MB08-165:036
      g_166_h: gmtkn_MB08-165:166_h
      g_170_c: gmtkn_MB08-165:170_c
      g_167_li: gmtkn_MB08-165:167_li
      g_174_na: gmtkn_MB08-165:174_na
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "37"
  shortname: "37"
  geometry: "gmtkn_MB08-165:037"
  reference_value: -199.36
  setup:
    reaction_formula: "2 g_037 + 5 g_166_h -> 2 g_170_c + 2 g_175_mg + 2 g_177_si"
    reaction_geometries:
      g_037: gmtkn_MB08-165:037
      g_166_h: gmtkn_MB08-165:166_h
      g_170_c: gmtkn_MB08-165:170_c
      g_175_mg: gmtkn_MB08-165:175_mg
      g_177_si: gmtkn_MB08-165:177_si
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "38"
  shortname: "38"
  geometry: "gmtkn_MB08-165:038"
  reference_value: 41.6549
  setup:
    reaction_formula: "2 g_038 + 2 g_166_h -> 2 g_168_be + 2 g_170_c + 1 g_171_n + 1 g_172_o"
    reaction_geometries:
      g_038: gmtkn_MB08-165:038
      g_166_h: gmtkn_MB08-165:166_h
      g_168_be: gmtkn_MB08-165:168_be
      g_170_c: gmtkn_MB08-165:170_c
      g_171_n: gmtkn_MB08-165:171_n
      g_172_o: gmtkn_MB08-165:172_o
  tags: ""

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- !ruby/object:ProtocolDataset::DataSetItem
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  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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- !ruby/object:ProtocolDataset::DataSetItem
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- !ruby/object:ProtocolDataset::DataSetItem
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- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: "gmtkn_MB08-165:063"
  reference_value: 331.099
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  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: "gmtkn_MB08-165:065"
  reference_value: 185.358
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- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: "gmtkn_MB08-165:066"
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- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: "gmtkn_MB08-165:067"
  reference_value: 133.716
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    reaction_formula: "2 g_067 + 1 g_166_h -> 2 g_176_al + 2 g_169_b + 1 g_171_n"
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- !ruby/object:ProtocolDataset::DataSetItem
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  tags: ""

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  tags: ""

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  reference_value: 62.5938
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  tags: ""

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  reference_value: 95.3155
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  tags: ""

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  geometry: "gmtkn_MB08-165:072"
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  tags: ""

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  reference_value: 17.3911
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  reference_value: 32.5568
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  shortname: "76"
  geometry: "gmtkn_MB08-165:076"
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  tags: ""

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  tags: ""

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  tags: ""

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  tags: ""

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  reference_value: 241.368
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  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  reference_value: 45.1749
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  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: "gmtkn_MB08-165:121"
  reference_value: -59.449
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  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  reference_value: 192.865
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- !ruby/object:ProtocolDataset::DataSetItem
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  reference_value: -125.57
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    reaction_formula: "2 g_123 -> 2 g_170_c + 1 g_171_n + 2 g_166_h"
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  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  reference_value: -311.385
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    reaction_formula: "2 g_124 + 8 g_166_h -> 4 g_170_c + 1 g_178_p + 2 g_177_si"
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  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "125"
  geometry: "gmtkn_MB08-165:125"
  reference_value: 62.623
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    reaction_formula: "2 g_125 + 1 g_166_h -> 2 g_170_c + 1 g_180_cl + 2 g_167_li + 1 g_179_s"
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  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "126"
  geometry: "gmtkn_MB08-165:126"
  reference_value: 60.0493
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    reaction_formula: "2 g_126 + 2 g_166_h -> 2 g_169_b + 2 g_170_c + 1 g_172_o"
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  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "127"
  geometry: "gmtkn_MB08-165:127"
  reference_value: -64.1
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    reaction_formula: "1 g_127 + 1 g_166_h -> 1 g_170_c + 1 g_177_si"
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  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "128"
  geometry: "gmtkn_MB08-165:128"
  reference_value: -62.1802
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    reaction_formula: "2 g_128 + 1 g_166_h -> 2 g_170_c + 2 g_175_mg + 1 g_178_p"
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      g_128: gmtkn_MB08-165:128
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  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "129"
  geometry: "gmtkn_MB08-165:129"
  reference_value: -570.616
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    reaction_formula: "2 g_129 + 18 g_166_h -> 10 g_170_c + 1 g_172_o"
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      g_129: gmtkn_MB08-165:129
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  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "130"
  geometry: "gmtkn_MB08-165:130"
  reference_value: -192.107
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    reaction_formula: "2 g_130 + 8 g_166_h -> 4 g_170_c + 1 g_179_s + 2 g_177_si"
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  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "131"
  geometry: "gmtkn_MB08-165:131"
  reference_value: -95.9995
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    reaction_formula: "2 g_131 + 3 g_166_h -> 4 g_170_c + 1 g_178_p"
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      g_131: gmtkn_MB08-165:131
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  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "132"
  geometry: "gmtkn_MB08-165:132"
  reference_value: -37.9086
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    reaction_formula: "2 g_132 + 7 g_166_h -> 2 g_169_b + 4 g_170_c + 1 g_173_f"
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      g_132: gmtkn_MB08-165:132
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  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "133"
  geometry: "gmtkn_MB08-165:133"
  reference_value: 107.648
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    reaction_formula: "2 g_133 -> 1 g_173_f + 1 g_178_p + 6 g_166_h"
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      g_133: gmtkn_MB08-165:133
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  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "134"
  geometry: "gmtkn_MB08-165:134"
  reference_value: -81.9379
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    reaction_formula: "1 g_134 + 2 g_166_h -> 1 g_170_c + 1 g_171_n + 1 g_177_si"
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      g_134: gmtkn_MB08-165:134
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  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "135"
  geometry: "gmtkn_MB08-165:135"
  reference_value: 39.5101
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    reaction_formula: "2 g_135 -> 1 g_180_cl + 2 g_171_n + 1 g_178_p + 4 g_166_h"
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  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: "gmtkn_MB08-165:136"
  reference_value: 49.1758
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      g_136: gmtkn_MB08-165:136
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  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "137"
  geometry: "gmtkn_MB08-165:137"
  reference_value: -6.34873
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    reaction_formula: "1 g_137 + 1 g_166_h -> 1 g_170_c + 1 g_177_si"
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  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "138"
  geometry: "gmtkn_MB08-165:138"
  reference_value: 47.4697
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    reaction_formula: "2 g_138 -> 1 g_171_n + 2 g_174_na + 5 g_166_h"
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  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "139"
  geometry: "gmtkn_MB08-165:139"
  reference_value: -266.696
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    reaction_formula: "2 g_139 + 3 g_166_h -> 4 g_170_c + 1 g_171_n"
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      g_139: gmtkn_MB08-165:139
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  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "140"
  geometry: "gmtkn_MB08-165:140"
  reference_value: 25.3882
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    reaction_formula: "2 g_140 + 2 g_166_h -> 2 g_169_b + 2 g_170_c + 1 g_172_o"
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      g_140: gmtkn_MB08-165:140
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  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "141"
  geometry: "gmtkn_MB08-165:141"
  reference_value: -114.797
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    reaction_formula: "2 g_141 -> 2 g_170_c + 1 g_179_s + 2 g_166_h"
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      g_141: gmtkn_MB08-165:141
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  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "142"
  geometry: "gmtkn_MB08-165:142"
  reference_value: -86.2672
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    reaction_formula: "2 g_142 + 4 g_166_h -> 4 g_170_c + 1 g_172_o + 1 g_179_s"
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      g_142: gmtkn_MB08-165:142
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  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "143"
  geometry: "gmtkn_MB08-165:143"
  reference_value: -192.415
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    reaction_formula: "2 g_143 + 3 g_166_h -> 4 g_170_c + 1 g_171_n"
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      g_143: gmtkn_MB08-165:143
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  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "144"
  geometry: "gmtkn_MB08-165:144"
  reference_value: 179.059
  setup:
    reaction_formula: "2 g_144 -> 2 g_176_al + 1 g_180_cl + 1 g_178_p + 2 g_166_h"
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      g_144: gmtkn_MB08-165:144
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      g_166_h: gmtkn_MB08-165:166_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "145"
  geometry: "gmtkn_MB08-165:145"
  reference_value: -173.89
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    reaction_formula: "2 g_145 + 11 g_166_h -> 4 g_169_b + 4 g_170_c + 1 g_178_p"
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      g_145: gmtkn_MB08-165:145
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      g_178_p: gmtkn_MB08-165:178_p
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "146"
  geometry: "gmtkn_MB08-165:146"
  reference_value: -55.0056
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    reaction_formula: "1 g_146 + 4 g_166_h -> 1 g_176_al + 2 g_170_c + 1 g_174_na"
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      g_146: gmtkn_MB08-165:146
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      g_174_na: gmtkn_MB08-165:174_na
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "147"
  geometry: "gmtkn_MB08-165:147"
  reference_value: -68.0568
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    reaction_formula: "2 g_147 + 3 g_166_h -> 2 g_170_c + 1 g_173_f + 2 g_177_si"
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      g_147: gmtkn_MB08-165:147
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      g_177_si: gmtkn_MB08-165:177_si
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "148"
  geometry: "gmtkn_MB08-165:148"
  reference_value: -259.774
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    reaction_formula: "2 g_148 + 12 g_166_h -> 2 g_169_b + 4 g_170_c + 1 g_179_s + 2 g_177_si"
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      g_148: gmtkn_MB08-165:148
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      g_177_si: gmtkn_MB08-165:177_si
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "149"
  geometry: "gmtkn_MB08-165:149"
  reference_value: -116.996
  setup:
    reaction_formula: "2 g_149 -> 2 g_170_c + 1 g_171_n + 1 g_179_s + 1 g_166_h"
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      g_149: gmtkn_MB08-165:149
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      g_166_h: gmtkn_MB08-165:166_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "150"
  geometry: "gmtkn_MB08-165:150"
  reference_value: -119.366
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    reaction_formula: "2 g_150 + 7 g_166_h -> 2 g_176_al + 4 g_170_c + 1 g_171_n"
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      g_150: gmtkn_MB08-165:150
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      g_171_n: gmtkn_MB08-165:171_n
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "151"
  geometry: "gmtkn_MB08-165:151"
  reference_value: -225.208
  setup:
    reaction_formula: "2 g_151 + 3 g_166_h -> 4 g_170_c + 1 g_171_n"
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      g_151: gmtkn_MB08-165:151
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      g_170_c: gmtkn_MB08-165:170_c
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  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "152"
  geometry: "gmtkn_MB08-165:152"
  reference_value: 59.1866
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    reaction_formula: "2 g_152 -> 2 g_170_c + 1 g_171_n + 1 g_172_o + 1 g_166_h"
    reaction_geometries:
      g_152: gmtkn_MB08-165:152
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      g_172_o: gmtkn_MB08-165:172_o
      g_166_h: gmtkn_MB08-165:166_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "153"
  geometry: "gmtkn_MB08-165:153"
  reference_value: 301.652
  setup:
    reaction_formula: "2 g_153 -> 2 g_180_cl + 1 g_172_o + 2 g_177_si"
    reaction_geometries:
      g_153: gmtkn_MB08-165:153
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      g_177_si: gmtkn_MB08-165:177_si
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "154"
  geometry: "gmtkn_MB08-165:154"
  reference_value: -312.657
  setup:
    reaction_formula: "2 g_154 + 13 g_166_h -> 6 g_170_c + 1 g_173_f + 2 g_177_si"
    reaction_geometries:
      g_154: gmtkn_MB08-165:154
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      g_173_f: gmtkn_MB08-165:173_f
      g_177_si: gmtkn_MB08-165:177_si
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: "155"
  geometry: "gmtkn_MB08-165:155"
  reference_value: -72.233
  setup:
    reaction_formula: "1 g_155 + 6 g_166_h -> 2 g_176_al + 2 g_170_c + 1 g_167_li"
    reaction_geometries:
      g_155: gmtkn_MB08-165:155
      g_166_h: gmtkn_MB08-165:166_h
      g_176_al: gmtkn_MB08-165:176_al
      g_170_c: gmtkn_MB08-165:170_c
      g_167_li: gmtkn_MB08-165:167_li
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "156"
  shortname: "156"
  geometry: "gmtkn_MB08-165:156"
  reference_value: -77.7889
  setup:
    reaction_formula: "2 g_156 + 3 g_166_h -> 1 g_180_cl + 4 g_177_si"
    reaction_geometries:
      g_156: gmtkn_MB08-165:156
      g_166_h: gmtkn_MB08-165:166_h
      g_180_cl: gmtkn_MB08-165:180_cl
      g_177_si: gmtkn_MB08-165:177_si
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "157"
  shortname: "157"
  geometry: "gmtkn_MB08-165:157"
  reference_value: -240.681
  setup:
    reaction_formula: "1 g_157 + 6 g_166_h -> 4 g_170_c"
    reaction_geometries:
      g_157: gmtkn_MB08-165:157
      g_166_h: gmtkn_MB08-165:166_h
      g_170_c: gmtkn_MB08-165:170_c
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "158"
  shortname: "158"
  geometry: "gmtkn_MB08-165:158"
  reference_value: -164.123
  setup:
    reaction_formula: "2 g_158 + 8 g_166_h -> 4 g_170_c + 1 g_172_o + 2 g_177_si"
    reaction_geometries:
      g_158: gmtkn_MB08-165:158
      g_166_h: gmtkn_MB08-165:166_h
      g_170_c: gmtkn_MB08-165:170_c
      g_172_o: gmtkn_MB08-165:172_o
      g_177_si: gmtkn_MB08-165:177_si
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "159"
  shortname: "159"
  geometry: "gmtkn_MB08-165:159"
  reference_value: 180.391
  setup:
    reaction_formula: "2 g_159 -> 2 g_175_mg + 1 g_172_o + 1 g_178_p + 3 g_166_h"
    reaction_geometries:
      g_159: gmtkn_MB08-165:159
      g_175_mg: gmtkn_MB08-165:175_mg
      g_172_o: gmtkn_MB08-165:172_o
      g_178_p: gmtkn_MB08-165:178_p
      g_166_h: gmtkn_MB08-165:166_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "160"
  shortname: "160"
  geometry: "gmtkn_MB08-165:160"
  reference_value: 127.82
  setup:
    reaction_formula: "2 g_160 -> 2 g_180_cl + 1 g_178_p + 5 g_166_h"
    reaction_geometries:
      g_160: gmtkn_MB08-165:160
      g_180_cl: gmtkn_MB08-165:180_cl
      g_178_p: gmtkn_MB08-165:178_p
      g_166_h: gmtkn_MB08-165:166_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "161"
  shortname: "161"
  geometry: "gmtkn_MB08-165:161"
  reference_value: -79.3552
  setup:
    reaction_formula: "2 g_161 -> 1 g_180_cl + 2 g_171_n + 5 g_166_h"
    reaction_geometries:
      g_161: gmtkn_MB08-165:161
      g_180_cl: gmtkn_MB08-165:180_cl
      g_171_n: gmtkn_MB08-165:171_n
      g_166_h: gmtkn_MB08-165:166_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "162"
  shortname: "162"
  geometry: "gmtkn_MB08-165:162"
  reference_value: -64.248
  setup:
    reaction_formula: "1 g_162 + 1 g_166_h -> 1 g_170_c + 1 g_177_si"
    reaction_geometries:
      g_162: gmtkn_MB08-165:162
      g_166_h: gmtkn_MB08-165:166_h
      g_170_c: gmtkn_MB08-165:170_c
      g_177_si: gmtkn_MB08-165:177_si
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "163"
  shortname: "163"
  geometry: "gmtkn_MB08-165:163"
  reference_value: -42.483
  setup:
    reaction_formula: "2 g_163 + 4 g_166_h -> 4 g_170_c + 1 g_172_o + 1 g_179_s"
    reaction_geometries:
      g_163: gmtkn_MB08-165:163
      g_166_h: gmtkn_MB08-165:166_h
      g_170_c: gmtkn_MB08-165:170_c
      g_172_o: gmtkn_MB08-165:172_o
      g_179_s: gmtkn_MB08-165:179_s
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "164"
  shortname: "164"
  geometry: "gmtkn_MB08-165:164"
  reference_value: 52.2871
  setup:
    reaction_formula: "2 g_164 -> 2 g_170_c + 1 g_171_n + 1 g_172_o + 1 g_166_h"
    reaction_geometries:
      g_164: gmtkn_MB08-165:164
      g_170_c: gmtkn_MB08-165:170_c
      g_171_n: gmtkn_MB08-165:171_n
      g_172_o: gmtkn_MB08-165:172_o
      g_166_h: gmtkn_MB08-165:166_h
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "165"
  shortname: "165"
  geometry: "gmtkn_MB08-165:165"
  reference_value: -136.63
  setup:
    reaction_formula: "2 g_165 + 10 g_166_h -> 6 g_170_c + 2 g_167_li + 1 g_172_o"
    reaction_geometries:
      g_165: gmtkn_MB08-165:165
      g_166_h: gmtkn_MB08-165:166_h
      g_170_c: gmtkn_MB08-165:170_c
      g_167_li: gmtkn_MB08-165:167_li
      g_172_o: gmtkn_MB08-165:172_o
  tags: ""