Data set GMTKN55_IL16

Interaction energies in anion–cation dimers

The data set contains 16 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.


  1. K. U. Lao, R. Schäffer, G. Jansen and J. M. Herbert, J. Chem. Theory Comput., 2015, 11, 2473-2486.


Reference energies

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