We start the analysis by comparing the collective LG and LG(OI) OR results for the four choices of origin: and the standard deviation of the relative error (STDV) over the set of 15 molecules in Figure , where the relative error is calculated for the specific rotation (λ i ≡ [α] D (i) in Eq. 12). The analytical and the numerical procedure for the translation of the molecules leads to an essentially perfect match of the LG(OI) results. On the other hand, setting the origin at either the COM or COC may result in significant errors: although the average error for each is not necessarily large (about 4% and 3%, respectively), there is significant deviation (STDV = 6%) with a maximum error of 21-22% in the test set for both. The individual LG errors for both the O COM and O COC choices are reported in Figure of the supporting information (SI).