Data set GMTKN55_RC21

Fragmentations and rearrangements in radical cations

The data set contains 21 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

PBE0-D3(BJ)/def2-TZVP

Reference energies

Nonrelativistic W1-F12,
Extrapolation exponent for the CCSDF12CORR=3.38 for reactions containing H and 2nd row atoms only