A2' geometry
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资源简介：
The geometry file of the stable intermediate A2' 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).
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figshare创建时间：
2020-12-02
