A3 geometry
收藏Figshare2020-12-02 更新2026-04-28 收录
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资源简介：
The geometry file of the stable intermediate A3 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
