Data set GMTKN55_S22

Binding energies of noncovalently bound dimers

The data set contains 22 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. S. Marshall, L. A. Burns, C. D. Sherrill, J. Chem. Phys., 2011, 135, 194102.

Geometries

Reference energies

S22B values by Sherrill et al. J Chem. Phys 135, 194102 (2011)