Chemical table file of optimized structures.
收藏Figshare2020-07-15 更新2026-04-28 收录
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https://figshare.com/articles/dataset/Chemical_table_file_of_optimized_structures_/12158646
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资源简介：
A compressed SDF file containing all optimized structures in the chemical table file format. Additional property fields include SMILES, Enthalpy, FreeEnergy, SCFEnergy, AtomCharges, RotConstants, VibFreqs, and IRIntensity. The title field of each molecule gives the name of the corresponding log file in the log directory.
创建时间：
2020-07-15
