Reaction i MEP
收藏Figshare2020-12-02 更新2026-04-28 收录
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https://figshare.com/articles/dataset/Reaction_i_MEP/13219970
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资源简介：
The minimum energy path (MEP) of reaction #i 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 xyz file format. Each image in the MEP is described as one frame of the xyz file.
创建时间：
2020-12-02
