Data set GMTKN55_BH76

Barrier heights of hydrogen transfer, heavy atom transfer, nucleophilic substitution, unimolecular and association reactions

The data set contains 76 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

Reference energies

W2-F12