As we have found previously, hydration free energies are more difficult to predict (MUE 1.17 kcal/mol). This could be due to limitations in the functional form, particularly the neglect of an explicit polarization term, in describing the transfer of a molecule between low dielectric (vacuum) and high dielectric (water) media, or the mixing rules used to compute L-J interactions. Though it should be noted that a MUE of 0.72 kcal/mol is reported using the OPLS3 FF on an expanded 239 molecule test set, which indicates that there is room for further improvement within the current FF functional form. The largest outliers in Figure (c) are for apolar molecules with a low (less negative) free energy of hydration, for which QUBE under-estimates their solubility. This is particularly problematic again for molecules containing aromatic rings, and may indicate an imbalance between dispersive and electrostatic contributions to hydration when QUBE is used in combination with a standard transferable water model (TIP4P). Another potentially problematic group of compounds are aliphatic alcohols as we found the ten in our test set to have a relatively high MUE (1.27 kcal/mol) in hydration free energy. The poor description of alcohol groups was also previously found to be a trait of the OPLS/CM1A FF. The charges assigned to the head group of 1-octanol by OPLS/CM1A are shown in Table . It has been suggested that scaled CM1A charges are too positive, resulting in the poor prediction of densities and heats of vaporization as shown in Table . To tackle problematic groups such as these, the OPLS/1.14*CM1A-LBCC parametrization was developed which adds a systematic bond charge correction to various functional groups and was fit to better reproduce experimental free energies of hydration. In the case of the aliphatic alcohols, the correction transfers a 0.1e -charge to the oxygen of the head group from the neighboring carbon atom as can be seen in Table . Thus with the same L-J parameters, the density, heat of vaporization and free energy of hydration are subsequently improved for 1-octanol, as shown in Table along with the values obtained by the QUBE FF. This same BCC was also found to reduce the MUE for the hydration free energy from 1.95 to 0.43 kcal/mol for 32 aliphatic alcohols in the development of the LBCC parameters. Importantly the fitted correction scheme gives roughly the same charge as our AIM partitioning method which demonstrates the successful inclusion of polarization into our charges at the point of derivation rather than via subsequent corrections. We also observe similar σ parameters between the QUBE FF and OPLS, which is reassuring considering OPLS is extensively fit to reproduce liquid properties. While the values do differ noticeably, it has been found that liquid property predictions can be greatly improved with the systematic tuning of this parameter. However, this would not be compatible with the philosophy of a QM derived FF, and future work will instead investigate modifications to the FF functional form. Finally, it should be noted that there is an increase in the MUE of each of the properties computed using the QUBE FF compared with our original benchmark study (Table ), which used AIM-derived non-bonded parameters in combination with OPLS bonded parameters (DDEC/OPLS). This is likely the result of the expanded test set used here as on further inspection of the data concerning only the same molecules that were included in the original benchmark we find the MUEs to be 0.017 g/cm 3 , 0.59 kcal/mol and 1.08 kcal/mol for the density, heat of vaporization and free energy of hydration respectively, which are very similar to the original values. We therefore, conclude that bonded parameters, while crucial to the conformational preferences of larger molecules, are not too important in the description of the liquid properties of small molecules.