  We report on the largest dataset of optimized molecular geometries and
electronic properties calculated by the PM6 method for 92.9% of the 91.2
million molecules cataloged in PubChem Compounds retrieved on Aug. 29, 2016. In
addition to neutral states, we also calculated those for cationic, anionic, and
spin flipped electronic states of 56.2%, 49.7%, and 41.3% of the molecules,
respectively. Thus, the grand total calculated is 221 million molecules. The
dataset is available at http://pubchemqc.riken.jp/pm6_dataset.html under the
Creative Commons Attribution 4.0 International license.
