Data set A24

Accurate CCSD(T)/CBS interaction energies in small noncovalent complexes

The data set contains 24 items.

References

  1. Řezáč, J.; Hobza, P. J. Chem. Theory Comput. 2013, 9, 2151–2155.

Geometries

CCSD(T)/CBS, frozen core, counterpoise-corrected
MP2 extrapolated from aug-cc-pVTZ and aug-cc-pVQZ
dCCSD(T) in aug-cc-pVDZ

Reference energies

CCSD(T)/CBS, frozen core, counterpoise-corrected
3-point extrapolation from aug-cc-pVTZ, aug-cc-pVQZ and aug-cc-pV5Z

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: