Data set Peptide_GGF

CSCD(T)/CBS conformation energies of GGF tripeptide

The data set contains 15 items.


Here you can download the data set definition file (in YAML format), an archive of the geometries and a dictionary file assigning the system names to the geometry file.


  1. Valdes, H.; Pluháčková, K.; Pitonák, M.; Řezáč, J.; Hobza, P. Phys. Chem. Chem. Phys. 2008, 10, 2747.



Reference energies

CCSD(T)/CBS, frozen core:
MP2 extrapolation from aug-cc-pVTZ, aug-cc-pVQZ
dCCSD(T) in 6-31G*(0.25)


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.

Alternative reference data

The data set contains following sets of alternative reference values: