遇见数据集

QM40 dataset for machine learning

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Figshare2024-06-07 更新2026-04-08 收录
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<b>QM40 is a QMx type of dataset which includes 150K molecules optimized from B3LYP/6-31G(2df,p) level of theory in the Gaussian16 with QM parameters, optimized coordinates, Mulliken charges and Local vibrational mode parameters as a quantitative measurer of the bond strengths.</b>

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2024-06-07
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