QM9 (QCArchive View Formatted)
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资源简介：
Data curated by the QCArchive team, originally sourced from https://figshare.com/collections/Quantum_chemistry_structures_and_properties_of_134_kilo_molecules/978904. Small organic molecules with up to 9 heavy atoms sampled from GDB-17, optimized at the B3LYP/6-31G(2df,p) level of theory. Ground state, orbital, and thermodynamic properties are available (at the B3LYP/6-31G(2df,p) level). All molecules are neutral singlets. For more information, see http://qcarchive.molssi.org/apps/ml_datasets/.
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Zenodo创建时间：
2019-11-11
