Data set GMTKN30_DC9

nine difficult cases for DFT

The data set contains 9 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.