Data set GMTKN30_IDISP

intramolecular dispersion interactions

The data set contains 6 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. Goerigk, L.; Grimme S. J. Chem. Theory Comput. 2010, 6, 107-126.
  2. Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2011, 7 (2), 291–309.


Updated data as described in the GMTKN30 paper.

Alternative reference data

The data set contains following sets of alternative reference values: