C2 geometry
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下载链接：
https://figshare.com/articles/dataset/C2_geometry/13322558
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资源简介：
The geometry file of the stable intermediate C2 in the catalytic reaction network of SABRE. It was obtained from electronic structure calculations at PBE+TS level of density functional theory through the FHI-aims code package.
Data is in the FHI-aims geometry input/output file format (.in file).
创建时间：
2020-12-02
