The C60Plus and C60Plus-E database
收藏Figshare2023-05-24 更新2026-04-08 收录
下载链接：
https://figshare.com/articles/dataset/The_C60Plus_database/22362907/2
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资源简介：
Millions of C60Xm(X=Cl, H, F, Br, OH, CH3, CF3) structures have been screened by AutoSteper. Results are refined at B3LYP/6-31G(d) level. Structures of synthesis-friendly isomers and their photovoltaic properties are grouped into the `structure` and `photovoltaic` folders, which denote the C60Plus and C60Plus-E database respectively. Details see README.md.
提供机构：
Liu, Frank
创建时间：
2023-05-24
