Data set Charge_transfer

CCSD(T)/CBS interaction energies in charge-transfer complexes

The data set contains 11 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. Karthikeyan, S.; Sedlák, R.; Hobza, P. J. Phys. Chem. A 2011, 115, 9422–9428.
  2. Řezáč, J.; de la Lande, A. J. Chem. Theory Comput. 2015, 11, 528–537.

Reference energies

CCSD(T)/CBS, frozen core, counterpoise-corrected
RI-MP2 extrapolated from aug-cc-pVTZ and aug-cc-pVQZ
dCCSD(T) in heavy-aug-cc-pVTZ


The benchmark CCSD(T)/CBS interaction energies used are the values recalculated in ref.2


The data set is divided into following groups (by amount of charge transfer):

Alternative reference data

The data set contains following sets of alternative reference values: