Data set GMTKN55_S66

Binding energies of noncovalently bound dimers

The data set contains 66 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. J. Řezáč, K. E. Riley and P. Hobza, J. Chem. Theory Comput., 2011, 7, 2427-2438.

Geometries

Reference energies

CCSD(T)/CBS