Data set GMTKN55_FH51

Reaction energies in various (in-)organic systems

The data set contains 51 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. Y. Zhao, N. González-García and D. G. Truhlar, J. Phys. Chem. A, 2005, 109, 2012-2018
2. J. Friedrich, J. Hänchen, J. Chem. Theory Comput., 2013, 9, 5381-5394

Geometries

Reference energies

CCSD(T)-F12/CBS