Molecular mechanics (MM) methods were carried out using Schrodinger's Maestro 12.5 software and MacroModel tools. The force fields benchmarked were OPLS3e, OPLS, and OPLS2005. The 161 molecules were re-optimized with each of the tested force fields in the gas phase. The OPLS potential parameters used were the dielectric constant as the electric treatment, and charges from the force field. Extended non-bond cutoffs of 8.0, 20.0, and 4.0 Å were used as the parameters for van der Waals, electrostatics, and H-bond, respectively. After re-optimization, the potential parameters were adjusted using noctanol as the primary solvent, whereas the comparison parameters were activated using the "logP estimation" tool. Water was set as the secondary solvent, to determine the partition coefficients. As shown in Table , the correlations built with hybrid DFT methods (correlations 1-6) have correlation coefficient (R 2 ) between 0.87 and 0.91 and mean absolute deviations (MAD) between 0.47 and 0.53. Thus, almost no difference was observed between the functionals and basis sets tested in this work. A possible explanation for this similarity is that the experimental challenges and uncertainties of measuring logP values is what limits the strength of the correlations. Correlation 6, (wB97xD/6-311+G(2d,p)) yielded slightly better results than the other DFT correlations (1-5) and the best results overall. This can be rationalized in the light that DFT methods are based on quantum mechanics and have been reported to yield energy calculations with good physical accuracy. On the other hand, the correlations built with semiempirical methods (correlations 7-9) resulted in lower R 2 values and higher MAD than the hybrid DFT correlations. These results are explicable since semiempirical methods are parametrized with experimental data resulting in approximations that may lead to non-systematic errors. Nevertheless, the R 2 are all greater than 0.84, which is reasonable considering the significantly faster convergence of the calculations.