PubChemQC PM6: Data Sets of 221 Million Molecules with Optimized Molecular Geometries and Electronic Properties - researchr publication authors

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Maho Nakata, Tomomi Shimazaki, Masatomo Hashimoto, Toshiyuki Maeda. PubChemQC PM6: Data Sets of 221 Million Molecules with Optimized Molecular Geometries and Electronic Properties. Journal of Chemical Information and Computer Sciences, 60(12):5891-5899, 2020. [doi]

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