PC9 (QCArchive View Formatted)
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资源简介：
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.
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Zenodo创建时间：
2019-12-20
