Data set GMTKN_PA

adiabatic proton affinities

The data set contains 12 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. Parthiban, S.; Martin J. M. L. J. Chem. Phys. 2001, 114, 6014-6029.
2. Zhao, Y.; Truhlar D. G. J. Phys. Chem. A 2006, 110, 10478-10486.

Reference energies

CCSD(T)/CBS and W1