Data set GMTKN55_BHDIV10

Diverse reaction barrier heights

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. Goerigk, L.; Hansen, A.; Bauer, C.; Ehrlich, S.; Najibi, A.; Grimme, S. Phys. Chem. Chem. Phys. 2017, 19 (48), 32184–32215.

Geometries

PBEh-3c

Reference energies

nonrel. W2-F12 and W1-F12 (barriers 3 and 7)