Data set GMTKN55_PNICO23

Interaction energies in pnicogen-containing dimers

The data set contains 23 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. D. Setiawan, E. Kraka, D. Cremer, J. Phys. Chem. A, 2015, 119, 1642-1656.

Geometries

wB97X-D/aug-cc-pVTZ

Reference energies

W2-F12, excepth tree systems at W1-F12