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: MBIS MultipoleGNN https://arxiv.org/abs/2110.05417 EspalomaCharge AM1-BCC RESP
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Zenodo创建时间：
2025-07-02
