Data set GMTKN55_SIE4x4

Self-interaction-error related problems

The data set contains 16 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; S. Grimme, J. Chem. Theory Comput., 2010, 6, 107-126

Geometries

SCS-MP2/def2-TZVPP

Reference energies

W2-F12, HF/CBS for H2+