Data set A24

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

The data set contains 24 items.


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.


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


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


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: