For each absolute hydration free energy calculation, we ran 5 repeats of each molecule where the only di erence among the repeats was the partial charges. Molecule starting conformations and 3D coordinates of the molecule were held constant across each repeat. All AHFE simulations were run using Intel processors. All absolute hydration free energy simulations were run using the openfe v0.15.0 absolute solvation free energy protocol using water as the solvent. The OpenFE solvation free energy protocol is split into two legs, annihilation in solvent and annihilation in vacuum. In all legs of the simulation, Coulomb interactions were turned o over 7 linearly spaced lambda windows followed by turning o Van der Waals interactions over 13 linearly spaced lambda windows. Vacuum simulation legs were run for 0.5 ns equilibration and 1 ns production. Solvent simulations were run for 0.5 ns equilibration and 10 ns production. The online analysis target error setting which terminates the simulation early if convergence is detected was set to 0 to allow simulations to run to their full length. All other simulation settings were left as their default values. Scripts to setup simulations as well as the input .json files can be found on the GitHub repository associated with this paper. We confirmed each simulation repeat had converged by plotting the calculated G versus time and visually inspecting each repeat had plateaued.