QM7b (QCArchive View Formatted)
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资源简介：
Data curated by the QCArchive team, originally sourced from qmml.org and quantum-machine.org. Small organic molecules with up to 7 heavy atoms, sampled from GDB-13 and optimized at the PBE0 level of theory. Ground and excited state properties are evaluated at the PBE0, ZINDO, and GW levels 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
