The PubChemQC PM6 data sets, stands as one of the most extensive compilations in its domain, encompassing PM6 data for a staggering 221 million molecules. These data sets are based on PubChem Compounds database,[102] and provide optimized geometries, electronic structures, and other pivotal molecular properties. The data sets incorporate not only neutral states of molecules but also consider cationic, anionic, and spin-flipped states.