Data set GMTKN55_PA26

Adiabatic proton affinities (incl. of amino acids)

The data set contains 26 items.


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.


  1. L. Goerigk and S. Grimme, J. Chem. Theory Comput., 2010, 6, 107-126
  2. S. Parthiban; J. M. L. Martin, J. Chem. Phys. 2001, 114, 6014-6029
  3. Y. Zhao; D. G. Truhlar J. Phys. Chem. A 2006, 110, 10478-10486

Reference energies

Mix of W1-F12, W2-F12 and CCSD(T)/CBS(def2-TZVPP/def2-QZVPP)