Data set GMTKN55_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.; Hansen, A.; Bauer, C.; Ehrlich, S.; Najibi, A.; Grimme, S. Phys. Chem. Chem. Phys. 2017, 19 (48), 32184–32215.


Reference energies

DLPNO-CCSD(T) TCutPairs 10^-5 Eh CBS(aug-cc-pVTZ/aug-cc-pVQZ)
estimated uncertainty: +/- 0.25 kcal/mol