Data set S66

CCSD(T)/CBS interaction energies in organic noncovalent complexes

The data set contains 66 items.

References

  1. Řezáč, J.; Riley, K. E.; Hobza, P. J. Chem. Theory Comput. 2011, 7, 2427-2438.
  2. Řezáč, J.; Riley, K. E.; Hobza, P. J. Chem. Theory Comput. 2011, 7, 3466-3470.

Geometries

MP2/cc-pVTZ, intermolecular distance interpolated from CCSD(T)/CBS dissociation curve

Reference energies

Composite CCSD(T)/CBS, CP-corrected, Helgaker extrapolation, frozen core:
HF/aug-cc-pVQZ
dMP2/aug-cc-pVTZ -> aug-cc-pVQZ
dCCSD(T)/heavy-aug-cc-pVDZ -> heavy-aug-cc-PVTZ

Notes

The default interaction energies are taken from ref. 1; later it was found that more accurate results can be obtained without the extrapolation of the dCCSD(T) term (ref. 2). Such a benchmark is provided as an alternative reference.

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: