A Database of Steric and Electronic Properties of Heteroaryl Substituents
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https://springernature.figshare.com/articles/dataset/A_Database_of_Steric_and_Electronic_Properties_of_Heteroaryl_Substituents/28385759
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资源简介：
HArD, HeteroAryl Descriptors database comprises DFT-computed steric and electronic descriptors of >31,500 heteroaryl substituents. The database has 65 descriptors (38 electronic, 11 steric, 16 fingerprint) computed at the M06-2X/6-31+G(d)/SMD(water)//B3LYP-D3(BJ)/6-31+G(d) level of theory.
提供机构：
figshare
创建时间：
2025-02-25
