Data set S66

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

The data set contains 66 items.

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.

The geometry files for this data set contain metadata including the reference values.

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: