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

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: Peptide_GFA
  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 GFA 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 GFA_01
  shortname: 01_GFA_01
  geometry: peptide_conformers:GFA_01
  reference_value: 0.69
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 02 GFA_02
  shortname: 02_GFA_02
  geometry: peptide_conformers:GFA_02
  reference_value: 0.26
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 03 GFA_03
  shortname: 03_GFA_03
  geometry: peptide_conformers:GFA_03
  reference_value: 0.56
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 04 GFA_04
  shortname: 04_GFA_04
  geometry: peptide_conformers:GFA_04
  reference_value: 0.31
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 05 GFA_05
  shortname: 05_GFA_05
  geometry: peptide_conformers:GFA_05
  reference_value: 0.38
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 06 GFA_06
  shortname: 06_GFA_06
  geometry: peptide_conformers:GFA_06
  reference_value: -0.02
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 07 GFA_07
  shortname: 07_GFA_07
  geometry: peptide_conformers:GFA_07
  reference_value: -0.57
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 08 GFA_08
  shortname: 08_GFA_08
  geometry: peptide_conformers:GFA_08
  reference_value: 0.02
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 09 GFA_09
  shortname: 09_GFA_09
  geometry: peptide_conformers:GFA_09
  reference_value: -0.53
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 10 GFA_10
  shortname: 10_GFA_10
  geometry: peptide_conformers:GFA_10
  reference_value: -0.62
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 11 GFA_11
  shortname: 11_GFA_11
  geometry: peptide_conformers:GFA_11
  reference_value: -0.06
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 12 GFA_12
  shortname: 12_GFA_12
  geometry: peptide_conformers:GFA_12
  reference_value: -0.31
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 13 GFA_13
  shortname: 13_GFA_13
  geometry: peptide_conformers:GFA_13
  reference_value: 0.09
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 14 GFA_14
  shortname: 14_GFA_14
  geometry: peptide_conformers:GFA_14
  reference_value: -0.02
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 15 GFA_15
  shortname: 15_GFA_15
  geometry: peptide_conformers:GFA_15
  reference_value: -0.87
  tags: ""

- !ruby/object:ProtocolDataset::DataSetItem
  name: 16 GFA_16
  shortname: 16_GFA_16
  geometry: peptide_conformers:GFA_16
  reference_value: 0.69
  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": [ 0.69, 0.26, 0.56, 0.31, 0.38, -0.02, -0.57, 0.02, -0.53, -0.62, -0.06, -0.31, 0.09, -0.02, -0.87, 0.69 ]
  "MP2/CBS": [ 0.12, -0.06, 0, 0.35, 0.44, 0.5, -0.19, 0.31, -0.98, -1.08, 0.2, -0.12, 0.58, 0.72, -1.1, 0.31 ]
  "MP3/CBS": [ 0.36, 0.13, 0.24, -0.26, -0.19, -0.18, -0.63, 0.19, -0.38, -0.47, 0.11, -0.22, 0.3, 0.23, -0.42, 1.18 ]
  "MP2.5/CBS": [ 0.24, 0.035, 0.12, 0.045, 0.125, 0.16, -0.41, 0.25, -0.68, -0.775, 0.155, -0.17, 0.44, 0.475, -0.76, 0.745 ]
  # New data, original MP2 + correction in aug-cc-pVDZ
  "CCSD(T)/CBS(aDZ)": [ 0.809, 0.416, 0.692, 0.424, 0.501, -0.129, -0.663, -0.088, -0.563, -0.656, -0.156, -0.380, 0.118, -0.039, -0.898, 0.614 ]