Data set Ionic_H-bonds

Ionic hydrogen bonds - dissociation curves

The data set contains 120 items plottable as 15 curves.

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. Řezáč, J.; Hobza, P. J. Chem. Theory Comput. 2012, 8, 141-151.

Reference energies

Composite CCSD(T)/CBS, CP-corrected, Helgaker extrapolation, frozen core:
HF/aug-cc-pVQZ + dMP2/aug-cc-pV(T->Q)Z + dCCSD(T)/aug-cc-pVDZ

Groups

The data set is divided into following groups (equilibrium geometries form a special group):

• equilibrium