Reaction a MEP
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https://figshare.com/articles/dataset/Reaction_a_MEP/13185641/3
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资源简介：
The minimum energy path (MEP) of reaction #a 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：
2020-11-11
