Data set GMTKN55_PX13

Proton-exchange barriers in H2O, NH3, and HF clusters

The data set contains 13 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, B. Chan, L. Radom, J. Chem. Theory Comput., 2012, 8, 3128-3136.

Geometries

Reference energies

W1-F12