Data set Ionic_H-bonds

Ionic hydrogen bonds - dissociation curves

The data set contains 120 items plottable as 15 curves.


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.


  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


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