QM40: A More Realistic QM Dataset for Machine Learning in Molecular Science

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.QM40是一类QMx类型的数据集，包含16.2万个分子。这些分子基于B3LYP/6-31G(2df,p)理论级别，在高斯16（Gaussian16）软件中完成优化，数据集同时收录量子力学（QM, Quantum Mechanics）参数、优化后的分子坐标、茂利肯电荷（Mulliken charges）以及局域振动模式参数，其中局域振动模式参数可作为键强度的定量表征手段。