Data set GMTKN55_Amino20x4

Relative energies in amino acid conformers

The data set contains 80 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. M. K. Kesharwani, A. Karton, J. M. L. Martin, J. Chem. Theory Comput., 2016, 12, 444-454.

Geometries

Reference energies

CCSD(T)-F12/CBS