QM40: A More Realistic QM Dataset for Machine Learning in Molecular Science
收藏DataCite Commons2024-11-13 更新2025-01-06 收录
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https://figshare.com/articles/dataset/QM40_A_More_Realistic_QM_Dataset_for_Machine_Learning_in_Molecular_Science/25993060
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资源简介：
QM40 is a QMx type of dataset that includes 162K 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.
提供机构：
figshare
创建时间：
2024-06-07
