Data set GMTKN30_W4-08

atomization energies of small molecules

The data set contains 99 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. Karton, A.; Tarnopolsky, A.; Lamere, J. F.; Schatz, G. C.; Martin, J. M. L. J. Phys. Chem. A 2008, 112, 12868-12886.

Reference energies