Data set GMTKN_PCONF

relative energies of phenylalanyl−glycyl−glycine tripeptide conformers

The data set contains 10 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. Řeha, D.; Valdes, H.; Vondrášek, J.; Hobza, P.; Abu-Riziq, A.; Crews, B.; de Vries, M. S. Chem. Eur. J. 2005, 11, 6803-6817.

Geometries

MP2/cc-pVTZ

Reference energies

CCSD(T)/CBS

Notes

The CCSD(T)/CBS energies were extrapolated from rather small basis sets, accuracy is not up to the current standards.