CCSD(T)/CBS interaction energies in organic noncovalent complexes - angular displacements
The data set contains 528 items.
The geometry files for this data set contain metadata including the reference values.
Angular displaced geometries built from the S66 geometries
Composite CCSD(T)/CBS, CP-corrected, Helgaker extrapolation, frozen core:
dMP2/aug-cc-pVTZ -> aug-cc-pVQZ
The data set is divided into following groups (by the type of the interaction):