The C60Plus database
收藏DataCite Commons2023-05-24 更新2024-08-18 收录
下载链接：
https://figshare.com/articles/dataset/The_C60Plus_database/22362907/1
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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` database. Details see README.md.
提供机构：
figshare
创建时间：
2023-03-30
