FELS2020_structures_for_QM_descriptors.mol2
收藏DataCite Commons2021-01-08 更新2024-07-28 收录
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https://figshare.com/articles/dataset/FELS2020_structures_for_QM_descriptors_mol2/13176353/1
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资源简介：
Optimized 3D molecular structures with density functional theory (Turbomole 7.0.1, BP86 functional, def2-TZVP basis set) and the COSMO-RS solvent model accounting for solvent effects (water). Protonation states at pH7.<br>
提供机构：
figshare
创建时间：
2021-01-08
