Data set HB104

Diverse set of hydrogen bonds of O and N in organic molecules

The data set contains 104 items.


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. J. Řezáč, J. Fanfrlík, D. Salahub, P. Hobza, J. Chem. Theory Comput. 2009, 5, 1749–1760.
  2. V. M. Miriyala, J. Řezáč, Journal of Computational Chemistry 2017, 38, 688–697.


MP2/cc-pVTZ, counterpoise-corrected

Reference energies

CCSD(T)/CBS estimate, CP-corrected, constructed from MP2-F12/cc-pVQZ-F12 + dCCSD(T)/aug-cc-pVDZ


Reference values from a recent recalculation (ref. 2) on geometries from ref. 1


The data set is divided into following groups (by H-bond motif):

Alternative reference data

The data set contains following sets of alternative reference values: