Data curated by the QCArchive team, originally sourced from https://figshare.com/articles/PC9_data_zip/9033977. Small organic molecules with up to 9 heavy atoms sampled from PubChemQC. This dataset is analagous to QM9, but represents greater chemical diversity. Ground state and orbital properties are available at the B3LYP/6-31G* level of theory. For more information, see http://qcarchive.molssi.org/apps/ml_datasets.

{"references": ["Nakata, M. & Shimazaki, T. PubChemQC project: A large-scale first-principles electronic structure database for data-driven chemistry. J. Chem. Inf. Model., 2017, 57, 1300-1308.", "Glavatskikh, M.; Leguy, J.; Hunault, G.; Cauchy, T. & Da Mota, B. Dataset's chemical diversity limits the generalizability of machine learning predictions. J. Cheminformatics, 2019, 11, 69."]}