Solvation free energies were calculated using the default OpenFF evaluator workflows, along with the YANK software package version 0.25.2 for performing alchemical free energy calculations. The alchemical cycle used in the calculation is the same as described in Shivakumar et al. , and involves 1) the removal of a solute molecule from a box of solvent and 2) the annihilation of the solute molecule in gas phase. Calculation of step 1) involves an alchemical pathway along which non-bonded interactions are gradually turned off. Values of the variable that describes this pathway are automatically determined by YANK. Liquid phase simulations are set up in a similar fashion to those used in our other simulations, but with 2000 molecules rather than 1000 to reduce statistical uncertainty; gas phase simulations use the same settings as in the calculation of enthalpies of vaporization.