Comparison of Electrostatic Properties Across Different Charge Models with HF/631G* QM
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The database contains 34K individual conformers with comparison to HF/6-31G* data across the following charge models and is an extension of this dataset 10.5281/zenodo.14801401, additional models included are highlighted in bold: MBIS AshGC MultipoleGNN https://arxiv.org/abs/2110.05417 EspalomaCharge AM1-BCC ELF10AM1-BCC RESP
本数据库包含34000个独立构象体（conformers），针对下述各类电荷模型均配有对应的HF/6-31G*基组计算数据作为对比基准；该数据库是数据集10.5281/zenodo.14801401的扩展版本，其中新增的电荷模型以粗体标注： MBIS AshGC MultipoleGNN（参考文献：https://arxiv.org/abs/2110.05417） EspalomaCharge AM1-BCC ELF10AM1-BCC RESP
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Zenodo创建时间：
2025-07-02
