Data set NCIA_IHB100x10

CCSD(T)/CBS interaction energies of ionic H-bonds, 10-point dissociation curves

The data set contains 1000 items plottable as 100 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. J. Rezac, J. Chem. Theory Comput. 2020, 16, 4, 2355-2368

Geometries

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:
HF/aug-cc-pV5Z
dMP2/aug-cc-pVQZ -> aug-cc-pV5Z
dCCSD(T)/heavy-aug-cc-PVTZ
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

Groups

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: