Data set S66x8

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

The data set contains 528 items plottable as 66 curves.

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.

Geometries

Dissocation curves constructed by scaling the intermolecular distance in MP2/cc-pVTZ geometry (point 1.00)

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)/aug-cc-pVDZ

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: