Data set GMTKN55_ICONF

Relative energies in conformers of inorganic systems

The data set contains 17 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.; Hansen, A.; Bauer, C.; Ehrlich, S.; Najibi, A.; Grimme, S. Phys. Chem. Chem. Phys. 2017, 19 (48), 32184–32215.

Geometries

TPSS-D3(BJ)/def2-TZVP

Reference energies

W1-F12 (without spin-orbit and DBOC)