Data set GMTKN30_G2RC

reaction energies of selected G2-97 systems

The data set contains 25 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.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 106, 1063-1079.

Reference energies

back-corrected experimental values