Reaction h MEP
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下载链接：
https://figshare.com/articles/dataset/Reaction_h_MEP/13219949
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资源简介：
The minimum energy path (MEP) of reaction #h 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
