Data set Peptide_FGG

CSCD(T)/CBS conformation energies of FGG tripeptide

The data set contains 15 items.

Downloads

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.

References

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

Geometries

MP2/aug-cc-pVTZ

Reference energies

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.

Alternative reference data

The data set contains following sets of alternative reference values: