Data set GMTKN55_CDIE20

Double-bond isomerisation energies in cyclic systems

The data set contains 20 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.-J. Yu, A. Karton, Chem. Phys., 2014, 441, 166 - 177.

Geometries

B3LYP-D3/def2-TZVP

Reference energies

W1-F12