GAFF2.1x GAFF parameters were assigned by means of Antechamber 55 and ACPYPE. AM1-BCC partial charge model was used. Offset charges on chlorine and bromine were added according to the rules described in 57. We specify the force field as "GAFF2.1x" as results across the dataset are pulled from two different studies, with some systems using GAFF2.1, and a later study using GAFF2.11. Table .1 lists the exact force field used for each target.