Data set GMTKN55_WCPT18

Proton-transfer barriers in uncatalysed and water-catalysed reactions

The data set contains 18 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, R. J. O'Reilly,L. Radom, J. Phys. Chem. A, 2012, 116, 4211-4221.

Geometries

Reference energies

W2.2//B3LYP/A'VTZ