C2 geometry
收藏DataCite Commons2020-12-02 更新2024-07-28 收录
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. <br>Data is in the FHI-aims geometry input/output file format (.in file).
提供机构：
figshare
创建时间：
2020-12-02
