Reaction c MEP
收藏DataCite Commons2020-12-02 更新2024-08-17 收录
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https://figshare.com/articles/dataset/Reaction_c_MEP/13219697/1
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资源简介：
The minimum energy path (MEP) of reaction #c 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 xyz file format. Each image in the MEP is described as one frame of the xyz file.
提供机构：
figshare
创建时间：
2020-12-02
