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

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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: GMTKN_PCONF
  references: 
    "10.1002/chem.200500465": "Řeha, D.; Valdes, H.; Vondrášek, J.; Hobza, P.; Abu-Riziq, A.; Crews, B.; de Vries, M. S. Chem. Eur. J. 2005, 11, 6803-6817."
  text: "relative energies of phenylalanyl−glycyl−glycine tripeptide conformers"
  method_geometry: "MP2/cc-pVTZ"
  method_energy: "CCSD(T)/CBS"
  notes: "The CCSD(T)/CBS energies were extrapolated from rather small basis sets, accuracy is not up to the current standards."

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

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: "1"
  shortname: "1"
  geometry: "gmtkn_PCONF:99"
  reference_value: 0.14
  setup:
    reaction_formula: "1 g_99 -> 1 g_444"
    reaction_geometries:
      g_99: gmtkn_PCONF:99
      g_444: gmtkn_PCONF:444
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "2"
  shortname: "2"
  geometry: "gmtkn_PCONF:99"
  reference_value: 0.90
  setup:
    reaction_formula: "1 g_99 -> 1 g_357"
    reaction_geometries:
      g_99: gmtkn_PCONF:99
      g_357: gmtkn_PCONF:357
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "3"
  shortname: "3"
  geometry: "gmtkn_PCONF:99"
  reference_value: 1.15
  setup:
    reaction_formula: "1 g_99 -> 1 g_366"
    reaction_geometries:
      g_99: gmtkn_PCONF:99
      g_366: gmtkn_PCONF:366
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "4"
  shortname: "4"
  geometry: "gmtkn_PCONF:99"
  reference_value: 0.79
  setup:
    reaction_formula: "1 g_99 -> 1 g_215"
    reaction_geometries:
      g_99: gmtkn_PCONF:99
      g_215: gmtkn_PCONF:215
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "5"
  shortname: "5"
  geometry: "gmtkn_PCONF:99"
  reference_value: 1.31
  setup:
    reaction_formula: "1 g_99 -> 1 g_300"
    reaction_geometries:
      g_99: gmtkn_PCONF:99
      g_300: gmtkn_PCONF:300
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "6"
  shortname: "6"
  geometry: "gmtkn_PCONF:99"
  reference_value: 1.87
  setup:
    reaction_formula: "1 g_99 -> 1 g_114"
    reaction_geometries:
      g_99: gmtkn_PCONF:99
      g_114: gmtkn_PCONF:114
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "7"
  shortname: "7"
  geometry: "gmtkn_PCONF:99"
  reference_value: 2.37
  setup:
    reaction_formula: "1 g_99 -> 1 g_412"
    reaction_geometries:
      g_99: gmtkn_PCONF:99
      g_412: gmtkn_PCONF:412
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "8"
  shortname: "8"
  geometry: "gmtkn_PCONF:99"
  reference_value: 2.07
  setup:
    reaction_formula: "1 g_99 -> 1 g_691"
    reaction_geometries:
      g_99: gmtkn_PCONF:99
      g_691: gmtkn_PCONF:691
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "9"
  shortname: "9"
  geometry: "gmtkn_PCONF:99"
  reference_value: 2.51
  setup:
    reaction_formula: "1 g_99 -> 1 g_470"
    reaction_geometries:
      g_99: gmtkn_PCONF:99
      g_470: gmtkn_PCONF:470
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: "10"
  shortname: "10"
  geometry: "gmtkn_PCONF:99"
  reference_value: 2.04
  setup:
    reaction_formula: "1 g_99 -> 1 g_224"
    reaction_geometries:
      g_99: gmtkn_PCONF:99
      g_224: gmtkn_PCONF:224
  tags: ""