Data set GMTKN55_CHB6

Interaction energies in cation–neutral dimers

The data set contains 6 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. K. U. Lao, R. Schäffer, G. Jansen and J. M. Herbert, J. Chem. Theory Comput., 2015, 11, 2473-2486.

Geometries

Reference energies

CCSD(T)/CBS