Data set GMTKN55_DC13

13 difficult cases for DFT methods

The data set contains 13 items.

Downloads

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.

References

1. Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126
2. Goerigk, L.; Hansen, A.; Bauer, C.; Ehrlich, S.; Najibi, A.; Grimme, S. Phys. Chem. Chem. Phys. 2017, 19 (48), 32184–32215.

Geometries

Reference energies

mix of W1-F12, CCSD(T)/CBS and DLPNO-CCSD(T)/CBS/TightPNO