CCSD(T)/CBS interaction energies in organic noncovalent complexes
The data set contains 66 items.
The geometry files for this data set contain metadata including the reference values.
MP2/cc-pVTZ, intermolecular distance interpolated from CCSD(T)/CBS dissociation curve
Composite CCSD(T)/CBS, CP-corrected, Helgaker extrapolation, frozen core:
dMP2/aug-cc-pVTZ -> aug-cc-pVQZ
dCCSD(T)/heavy-aug-cc-pVDZ -> heavy-aug-cc-PVTZ
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.
The data set is divided into following groups (by the type of the interaction):
The data set contains following sets of alternative reference values: