Data set S66a8

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

The data set contains 528 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 (11), 3466-3470.

Geometries

Angular displaced geometries built from the S66 geometries

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):

• H-bonds
• dispersion
• others