The C60Plus and C60Plus-E database
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下载链接：
https://figshare.com/articles/dataset/The_C60Plus_database/22362907
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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.
创建时间：
2023-03-30
