Data set GMTKN55_C60ISO

Relative energies between C60 isomers

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.; Hansen, A.; Bauer, C.; Ehrlich, S.; Najibi, A.; Grimme, S. Phys. Chem. Chem. Phys. 2017, 19 (48), 32184–32215.


Reference energies

DLPNO-CCSD(T), TCutPairs 1e-5 Eh, newly developed extrapolation scheme CBS*