Dipole moments and molecular energies of QM9, peptides, water and small molecules for MOB-ML
收藏CaltechDATA2022-04-27 更新2026-04-16 收录
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https://data.caltech.edu/records/20142
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资源简介：
Datasets include the structures, MOB energy features and MOB dipole features for QM9, four series of peptides, water and fourteen small molecules. HF and correlation energies and the corresponding dipole moments computed at MP2/cc-pVTZ theory are also included.
提供机构：
Jiace Sun; Lixue Cheng; Thomas F. Miller III
创建时间：
2022-04-27
