Data set GMTKN_PCONF
relative energies of phenylalanyl−glycyl−glycine tripeptide conformers
The data set contains 10 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.
Řeha, D.; Valdes, H.; Vondrášek, J.; Hobza, P.; Abu-Riziq, A.; Crews, B.; de Vries, M. S. Chem. Eur. J. 2005, 11, 6803-6817.
The CCSD(T)/CBS energies were extrapolated from rather small basis sets, accuracy is not up to the current standards.