Data set GMTKN30_MB08-165

decomposition energies of artificial molecules

The data set contains 165 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. Korth, M.; Grimme, S. J. Chem. Theory Comput. 2009, 5, 993-1003.
2. Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2011, 7 (2), 291–309.

Reference energies

CCSD(T)/CBS