Data set GMTKN55_INV24

Inversion/racemisation barrier heights

The data set contains 24 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. L. Goerigk, R. Sharma, Can. J. Chem., 2016, 94, 1133-1143.

Geometries

Reference energies

Mix of W2-F12 and DLPNO-CCSD(T)/CBS(def2-TZVPP,def2-QZVPP)