Compared to the previously achieved results, the error regarding the bulkphase density is improved from (-4.14 ± 0.04) % to (1.0 ± 0.67) %, which is an acceptable error considering experimental uncertainties of 0.1 % to 0.3 %, keeping in mind that MD and MM calculations are mathematical models based on several assumptions and simplifications. The average error for the RCE reproduction, however, slightly increased from 7.85 % to 9.75 %. This is still approximately the same quality of results. This error range is not as good as the target data's average error of -0.91 %, however, considering the necessary time to compute the RCE using the different modeling theories, an average relative error of 9.75 % is acceptable, especially compared to their average reproduction error of ∼ 100 % prior to the multiscale optimization, this is a substantial improvement. It is also worth noting that this error level is similar to that seen when comparing DFT (B2K-PLYP-D) to MP2.5/ATZ computed values.