Data set GMTKN55_HEAVY28

Noncovalent interaction energies between heavy element hydrides

The data set contains 28 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. Goerigk, L.; Hansen, A.; Bauer, C.; Ehrlich, S.; Najibi, A.; Grimme, S. Phys. Chem. Chem. Phys. 2017, 19 (48), 32184–32215.

Geometries

Reference energies

CCSD(T)/CBS extrapolated from aug-cc-p(wC)VTZ(-PP)and aug-cc-p(wC)VQZ(-PP)