Blind Submission. The MD simulations ran for 4 ns with a timestep of 4 fs and snapshots of the trajectory were collected every 2000 steps after an equilibration period of 4 ps. The logPtol/w was calculated for the matrix of 499 frames in water and 499 frames in toluene. The structures were not optimized because of acceptable rotational and vibrational motions present in the system that may lose the character of structural heterogeneity. The non-optimized structures generated from the grid of 499x499 logPtol/w values created a distribution of 249001 logPtol/w values at the B97-3c level of theory. B97-3c was chosen as a low-cost method for accurate thermochemistry. Five pairs in the logPtol/w matrix that were closest to the mean of the identified distributions, i.e., histogram clusters, were included for calculating ΔG°solv at the RI-B3LYP/def2-TZVP level of theory. The RIJCOSX approximation was used along with the appropriate auxiliary basis sets (def2/J, def2-TZVP/C). The uncertainties are generated as the inverse weighting of the uncertainty based on the standard deviation of each distribution. The weighting of the histogram clusters was based on the number of computed logPtol/w values comprised each statistically different distribution. This histogram cluster approach is the basis of the Mixed column in Table and was chosen as the ranked submission.