FELS2020_structures_for_non-QM_descriptors.mol2
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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). Neutral protonation state.
创建时间：
2021-01-08
