PubChemQC PM6: A dataset of 221 million molecules with optimized molecular geometries and electronic properties

Abstract

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.