calculated populations (29:17:54; MP2/6-
311þþG**) that differ largely from the ones of the present article
(39:31:30). Since Rhee et al. [62] used these populations to simulate
VCD spectra, the comparison with experimental data obtained in
CCl4 as solvent is problematic. Surprisingly, QM/MM MD simulations
with explicit solvent molecules gave similar VCD spectra with