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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: Peptide_FGG
  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 FGG 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 FGG_114
  shortname: 01_FGG_114
  geometry: peptide_conformers:FGG_114
  reference_value: -0.02
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 02 FGG_215
  shortname: 02_FGG_215
  geometry: peptide_conformers:FGG_215
  reference_value: -0.76
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 03 FGG_224
  shortname: 03_FGG_224
  geometry: peptide_conformers:FGG_224
  reference_value: 0.38
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 04 FGG_252
  shortname: 04_FGG_252
  geometry: peptide_conformers:FGG_252
  reference_value: 0.68
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 05 FGG_300
  shortname: 05_FGG_300
  geometry: peptide_conformers:FGG_300
  reference_value: 1.07
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 06 FGG_357
  shortname: 06_FGG_357
  geometry: peptide_conformers:FGG_357
  reference_value: -0.87
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 07 FGG_366
  shortname: 07_FGG_366
  geometry: peptide_conformers:FGG_366
  reference_value: -0.53
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 08 FGG_380
  shortname: 08_FGG_380
  geometry: peptide_conformers:FGG_380
  reference_value: 0.72
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 09 FGG_412
  shortname: 09_FGG_412
  geometry: peptide_conformers:FGG_412
  reference_value: 0.31
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 10 FGG_444
  shortname: 10_FGG_444
  geometry: peptide_conformers:FGG_444
  reference_value: -1.36
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 11 FGG_470
  shortname: 11_FGG_470
  geometry: peptide_conformers:FGG_470
  reference_value: 0.47
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 12 FGG_55
  shortname: 12_FGG_55
  geometry: peptide_conformers:FGG_55
  reference_value: 0.99
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 13 FGG_691
  shortname: 13_FGG_691
  geometry: peptide_conformers:FGG_691
  reference_value: 0.31
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 14 FGG_80
  shortname: 14_FGG_80
  geometry: peptide_conformers:FGG_80
  reference_value: 0.66
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 15 FGG_99
  shortname: 15_FGG_99
  geometry: peptide_conformers:FGG_99
  reference_value: -2.05
  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": [ -0.02, -0.76, 0.38, 0.68, 1.07, -0.87, -0.53, 0.72, 0.31, -1.36, 0.47, 0.99, 0.31, 0.66, -2.05 ]
  "MP2/CBS": [ -0.75, -0.77, 0.33, 0.92, 1.93, -1.57, 0.15, 0.74, 0.04, -1.22, 0.49, 1.07, 0.81, 0.16, -2.32 ]
  "MP3/CBS": [ 0.07, -0.59, 0.72, 0.64, 0.53, -0.82, -1.15, 0.84, 0.64, -1.29, 0.1, 1.28, -0.08, 0.67, -1.56 ]
  "MP2.5/CBS": [ -0.34, -0.68, 0.525, 0.78, 1.23, -1.195, -0.5, 0.79, 0.34, -1.255, 0.295, 1.175, 0.365, 0.415, -1.94 ]