Data set Bauza2013

Halogen, chalcogen and pnicogen bonds

The data set contains 30 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. Bauza, A.; Alkorta, I.; Frontera, A.; Elguero, J. J. Chem. Theory Comput. 2013, 9, 5201–5210.

Reference energies

CCSD(T)/aug-cc-pVTZ

Groups

The data set is divided into following groups (by the type of the interaction):