Data set GMTKN55_HAL59

Binding energies in halogenated dimers (incl. halogen bonds)

The data set contains 59 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. S. Kozuch, J. M. L. Martin, J. Chem. Theory Comput., 2013, 9, 1918-1931.
2. J. Řezáč, K. E. Riley, P. Hobza, J. Chem. Theory Comput., 2012, 8, 4285-4292.

Geometries

Reference energies

CCSD(T)/CBS

Notes

Some systems form XB51 without the three PdCl2 and Li cases.
(Kozuch and Martin, JCTC 2013, 9, 1918.)
Remaining systems from X40 (systems 11,12, 19-30).