Data set GMTKN55_RG18

Interaction energies in rare-gas complexes

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

Geometries

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)

Notes

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