Data set GMTKN30_G21IP

adiabatic ionization potentials

The data set contains 36 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. Curtiss, L. A..; Raghavachari, K.; Trucks G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221-7230.

Reference energies

back-corrected experimental values