Data set GMTKN55_RG18

Interaction energies in rare-gas complexes

The data set contains 18 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. S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys., 2010, 132, 154104.


Ne2, Ar2, Kr : from RG6, monomers: W4-11, rest: TPSS-D3(BJ)/def2-TZVP

Reference energies

CP corrected CCSD(T)/CBS(aug-cc-pVTZ/aug-cc-pVQZ)


There was an error in the published data in the entry no. 3; here it is fixed.