QM7b-T (QCArchive View Formatted)
收藏Zenodo2020-07-30 更新2026-05-25 收录
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https://zenodo.org/record/3538263
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资源简介：
Data curated by the QCArchive team, originally sourced from data.caltech.edu. Small organic molecules with up to 7 heavy atoms corresponding to those in QM7b, thermalized with 350K MD at the B3LYP/6-31g* level of theory. Energies are provided at the HF/cc-pvDZ, HF/cc-pVTZ, MP2/cc-pVTZ, and CCSD(T0)/cc-pVDZ levels of theory. All molecules are neutral singlets. For more information, see http://qcarchive.molssi.org/apps/ml_datasets/.
提供机构：
Zenodo
创建时间：
2019-11-11
