After establishing a
reasonable structural model, only the ECD spectra prediction showed a decisive dependence on the basis
set: only augmented (in the case of Dunning's basis sets) or diffuse (in the case of Pople's basis sets) basis
sets predicted the position and shape of the ECD bands correctly. Based on these result we propose a
procedure to assign the absolute configuration (AC) of an unknown compound using the comparison
between experimental and calculated chiroptical data.