Data set GMTKN30_NBPRC

oligomerizations and H2 fragmentations of NH3-BH3 systems; H2 activation reactions with PH3-BH3 systems

The data set contains 12 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. Goerigk, L.; Grimme S. J. Chem. Theory Comput. 2010, 6, 107-126.
  2. Grimme, S.; Kruse, H.; Goerigk, L.; Erker, G. Angew. Chem. Int. Ed. 2010, 49, 1402-1405.

Reference energies