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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: Peptide_GGF
  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 GGF 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 GGF_01
  shortname: 01_GGF_01
  geometry: peptide_conformers:GGF_01
  reference_value: 1.08
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 02 GGF_02
  shortname: 02_GGF_02
  geometry: peptide_conformers:GGF_02
  reference_value: 0.93
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 03 GGF_03
  shortname: 03_GGF_03
  geometry: peptide_conformers:GGF_03
  reference_value: 0.75
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 04 GGF_04
  shortname: 04_GGF_04
  geometry: peptide_conformers:GGF_04
  reference_value: 0.65
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 05 GGF_05
  shortname: 05_GGF_05
  geometry: peptide_conformers:GGF_05
  reference_value: 0.6
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 06 GGF_06
  shortname: 06_GGF_06
  geometry: peptide_conformers:GGF_06
  reference_value: 0.58
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 07 GGF_07
  shortname: 07_GGF_07
  geometry: peptide_conformers:GGF_07
  reference_value: 0.51
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 08 GGF_08
  shortname: 08_GGF_08
  geometry: peptide_conformers:GGF_08
  reference_value: 0.49
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 09 GGF_09
  shortname: 09_GGF_09
  geometry: peptide_conformers:GGF_09
  reference_value: 0.3
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 10 GGF_10
  shortname: 10_GGF_10
  geometry: peptide_conformers:GGF_10
  reference_value: -0.11
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 11 GGF_11
  shortname: 11_GGF_11
  geometry: peptide_conformers:GGF_11
  reference_value: -0.61
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 12 GGF_12
  shortname: 12_GGF_12
  geometry: peptide_conformers:GGF_12
  reference_value: -0.78
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 13 GGF_13
  shortname: 13_GGF_13
  geometry: peptide_conformers:GGF_13
  reference_value: -1.09
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 14 GGF_14
  shortname: 14_GGF_14
  geometry: peptide_conformers:GGF_14
  reference_value: -1.45
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 15 GGF_15
  shortname: 15_GGF_15
  geometry: peptide_conformers:GGF_15
  reference_value: -1.84
  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": [ 1.08, 0.93, 0.75, 0.65, 0.6, 0.58, 0.51, 0.49, 0.3, -0.11, -0.61, -0.78, -1.09, -1.45, -1.84 ]
  "MP2/CBS": [ 0.69, 0.87, 0.73, 0.73, 0.31, 0.6, 0.65, 0.31, 0.17, -0.03, -0.54, -0.52, -1.04, -1.46, -1.46 ]
  "MP3/CBS": [ 1, 1.04, 0.29, 0.54, 0.92, 0.59, 0.45, 0.48, 0.3, -0.24, -0.87, -0.51, -0.88, -1.23, -1.9 ]
  "MP2.5/CBS": [ 0.845, 0.955, 0.51, 0.635, 0.615, 0.595, 0.55, 0.395, 0.235, -0.135, -0.705, -0.515, -0.96, -1.345, -1.68 ]
  # New data, original MP2 + correction in aug-cc-pVDZ
  "CCSD(T)/CBS(aDZ)": [ 1.007, 1.014, 0.853, 0.778, 0.663, 0.560, 0.580, 0.553, 0.400, -0.059, -0.725, -0.840, -1.211, -1.604, -1.968]