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.

References

  1. J. Rezac, preprint, 2019

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: