Data set GMTKN55_BHROT27

Barrier heights for rotation around single bonds

The data set contains 27 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

W2-F12