Data set GMTKN55_DARC

Reaction energies of Diels-Alder reactions

The data set contains 14 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

Reference energies

W1-F12

Alternative reference data

The data set contains following sets of alternative reference values: