GDB13-T (QCArchive View Formatted)
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下载链接：
https://zenodo.org/record/3538267
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资源简介：
Data curated by the QCArchive team, originally sourced from data.caltech.edu.
1,000 small organic molecules with up to 13 heavy atoms sampled from GDB-13 and thermalized with 350K MD at the B3LYP/6-31g* level of theory. Energies are provided at the HF/cc-pVTZ and MP2/cc-pVTZ levels of theory. All molecules are neutral singlets.
For more information, see http://qcarchive.molssi.org/apps/ml_datasets/.
创建时间：
2020-01-31
