OpenFF Discrepancy Benchmark 1 This comprises 2,802 fragment-like molecules (19,712 conformers) selected from the eMolecules catalog because their energy-minimized geometries are substantially different in SMIRNOFF99Frosst 1.0.8 relative to GAFF, GAFF2, MMFF94, and MMFF94s. We retained all protonation and tautomer states present in our initial dataset, but did not generate any additional ones. Further details can be found in Supporting Information section 1.2.1.