For calibration of the ECD bands, the accuracy with which the
UVeVis spectrum can be calculated is very important. As a good
starting point, the study of Perpete et al. [58] can be used. They
studied the lmax values of dye molecules. Since focusing on a
chemically related group of molecules will very often lead to a bias
towards, in this case, higher accuracy of the calculated data, we
have to be cautious and take the reported values as minimum error
levels. A mean absolute error of 20.1 nm (0.113 eV) was found for a
group of 86 naphtoquinone dyes in various solvents.