Data set GMTKN55_ALK8

Dissociation and other reactions of alkaline compounds

The data set contains 8 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,H. Krieg, J. Chem. Phys., 2010, 132, 154104

Geometries

PBEH-3c

Reference energies

CCSD(T)/CBS, extrapolated from aug-cc-pwCV(T,Q)Z