Data set NCIA_HB300SPXx10

CCSD(T)/CBS interaction energies of H-bonds featuring S, P and halogens, 10-point dissociation curves

The data set contains 3000 items plottable as 300 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. J. Rezac, J. Chem. Theory Comput. 2020, 16, 10, 6305-6316


B3LYP-D3(BJ)/def2-QZVP minimum + scaling of closest contact distance along interaction coordinate

Reference energies

First point and equlibrium geometry - composite CCSD(T)/CBS, CP-corrected, Helgaker extrapolation, frozen core:
dMP2/aug-cc-pVQZ -> aug-cc-pV5Z
(cc-pwCVXZ-PP basis sets used for Br and I)
Other points: same scheme with HF/aug-cc-pVQZ + dMP2/aug-cc-pVTZ -> aug-cc-pVQZ + dCCSD(T)/aug-cc-PVDZ,
rescaled to the higher level


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

Alternative reference data

The data set contains following sets of alternative reference values: