Data set GMTKN55_ALKBDE10

Dissociation energies in group-1 and -2 diatomics

The data set contains 10 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. H. Yu, D. G. Truhlar, J. Chem. Theory Comput. 2015, 11, 7, 2968–2983

Geometries

PW6B95-D3(BJ)/def2-QZVP

Reference energies

ZPVE-corrected experimental values