Data set GMTKN30_S22

binding energies of noncovalently bound dimers

The data set contains 22 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. Jurečka, P.; Šponer, J.; Černý, J.; Hobza, P. Phys. Chem. Chem. Phys. 2006, 8, 1985-1993.
  2. Takatani, T.; Hohenstein, E. G.; Malagoli, M.; Marshall, M. S.; Sherrill, C. D. J. Chem. Phys. 2010, 132, 144104.

Reference energies



The default reference energies are the updated values from Takatani et al. 2010