Data set GMTKN55_IL16

Interaction energies in anion–cation dimers

The data set contains 16 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

CSD(T)/CBS reference values from JCTC 2015, 11, 2473.
The three benzene/alkali+ complexes are based on est. CCSD(T)/CBS