QM40 dataset for machine learning
收藏DataCite Commons2024-06-07 更新2024-08-19 收录
下载链接：
https://figshare.com/articles/dataset/QM40_dataset_for_machine_learning/25993060/2
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资源简介：
<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>
提供机构：
figshare
创建时间：
2024-06-07
