no code implementations • 12 Apr 2019 • Maho Nakata, Tomomi Shimazaki, Masatomo Hashimoto, Toshiyuki Maeda
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.
Chemical Physics Materials Science
