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We have carried out a large scale computational investigation to assess theutility of common small-molecule force fields for computational screening oflow energy conformers of typical organic molecules. Using statistical analyseson the energies and relative rankings of up to 250 diverse conformers of 700different molecular structures, we find that energies from widely-usedclassical force fields (MMFF94, UFF, and GAFF) show unconditionally poor energyand rank correlation with semiempirical (PM7) and Kohn-Sham density functionaltheory (DFT) energies calculated at PM7 and DFT optimized geometries. Incontrast, semiempirical PM7 calculations show significantly better correlationwith DFT calculations and generally better geometries. With these results, wemake recommendations to more reliably carry out conformer screening.

A Sobering Assessment of Small-Molecule Force Field Methods for Low Energy Conformer Predictions