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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: Peptide_WGG
  references: 
    "10.1039/b719294k": "Valdes, H.; Pluháčková, K.; Pitonák, M.; Řezáč, J.; Hobza, P. Phys. Chem. Chem. Phys. 2008, 10, 2747."
  text: "CSCD(T)/CBS conformation energies of WGG tripeptide"
  method_geometry: MP2/aug-cc-pVTZ
  method_energy: |
    CCSD(T)/CBS, frozen core:
    MP2 extrapolation from aug-cc-pVTZ, aug-cc-pVQZ
    dCCSD(T) in 6-31G*(0.25)

  notes: "__MORE ACCURATE BENCHMARK DATA AVAILABLE__ for this system as a part of the MPCONF196 data set. The geometries are the same, conformation energies are calculated with CCSD(T)/CBS scheme employing larger basis sets."

  global_setup:
    job: energy
  
  dataset_setup:
    dataset_processing: relative_to_average

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

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: 01 WGG_01
  shortname: 01_WGG_01
  geometry: peptide_conformers:WGG_01
  reference_value: -2.42
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 02 WGG_02
  shortname: 02_WGG_02
  geometry: peptide_conformers:WGG_02
  reference_value: -2.16
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 03 WGG_03
  shortname: 03_WGG_03
  geometry: peptide_conformers:WGG_03
  reference_value: -1.33
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 04 WGG_04
  shortname: 04_WGG_04
  geometry: peptide_conformers:WGG_04
  reference_value: -0.33
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 05 WGG_05
  shortname: 05_WGG_05
  geometry: peptide_conformers:WGG_05
  reference_value: -0.71
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 06 WGG_06
  shortname: 06_WGG_06
  geometry: peptide_conformers:WGG_06
  reference_value: 0.11
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 07 WGG_07
  shortname: 07_WGG_07
  geometry: peptide_conformers:WGG_07
  reference_value: -0.05
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 08 WGG_08
  shortname: 08_WGG_08
  geometry: peptide_conformers:WGG_08
  reference_value: 0.54
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 09 WGG_09
  shortname: 09_WGG_09
  geometry: peptide_conformers:WGG_09
  reference_value: 0.36
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 10 WGG_10
  shortname: 10_WGG_10
  geometry: peptide_conformers:WGG_10
  reference_value: 0.94
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 11 WGG_11
  shortname: 11_WGG_11
  geometry: peptide_conformers:WGG_11
  reference_value: 0.92
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 12 WGG_12
  shortname: 12_WGG_12
  geometry: peptide_conformers:WGG_12
  reference_value: 1.41
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 13 WGG_13
  shortname: 13_WGG_13
  geometry: peptide_conformers:WGG_13
  reference_value: 1.82
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 14 WGG_14
  shortname: 14_WGG_14
  geometry: peptide_conformers:WGG_14
  reference_value: -0.04
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 15 WGG_15
  shortname: 15_WGG_15
  geometry: peptide_conformers:WGG_15
  reference_value: 0.95
  tags: ""

#===============================================================================
# Alternative data
#===============================================================================

alternative_reference:
  # Data from the original paper, as downloaded from BEGDB.com
  # MP2 extrapolated from TZ,QZ
  # Higher-order correction in 6-31G*(0.25)
  "CCSD(T)/CBS": [ -2.42, -2.16, -1.33, -0.33, -0.71, 0.11, -0.05, 0.54, 0.36, 0.94, 0.92, 1.41, 1.82, -0.04, 0.95 ]
  "MP2/CBS": [ -1.85, -2.28, -0.04, -0.23, -0.82, 0.28, -0.91, 0.85, 0.53, 1.41, 0.76, 0.51, 1.27, -0.91, 1.43 ]
  "MP3/CBS": [ -2.92, -2.53, -0.31, -0.41, -0.56, 0.23, 0.42, 0.48, -0.11, 0.46, 0.37, 1.84, 2.14, 0.42, 0.48 ]
  "MP2.5/CBS": [ -2.92, -2.53, -0.31, -0.41, -0.56, 0.23, 0.42, 0.48, -0.11, 0.46, 0.37, 1.84, 2.14, 0.42, 0.48 ]