Data set GMTKN55_BHPERI

Barrier heights of pericyclic reactions

The data set contains 26 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. A. Karton,L. Goerigk, J. Comput. Chem., 2015, 36, 622-632.

Geometries

Reference energies

W1-F12 or W2-F12