Benchmark Set. We selected three organic molecules for detailed investigation in this study: adenosine, benzylpenicillin, and efavirenz. These structures were chosen because of their biological relevance and because they represented a relatively wide variety of functional groups: arenes, amides, alcohols, carboxylic acids, thioethers, aryl halides, trifluoromethyl groups, alkynes, basic N-heterocycles, and 3-, 4-, 5-& 6-membered rings.