Data set GMTKN55_HEAVYSB11

Dissociation energies in heavy-element compounds

The data set contains 11 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

PBE0-D3/def2-TZVP

Reference energies

CCSD(T)/CBS(aug-cc-p(wC)VTZ(-PP)-aug-cc-p(wC)VQZ(-PP)) no diff funcs for snme3 and pbme3 rnxs (2 and 3)