Reaction e MEP

The minimum energy path (MEP) of reaction #e 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.

SABRE催化反应网络中编号为#e的反应的最小能量路径（minimum energy path, MEP）。该数据通过FHI-aims软件包，基于密度泛函理论（density functional theory）的PBE+TS级别电子结构计算获得。
数据采用xyz文件格式存储，该最小能量路径中的每一幅图像均对应该xyz文件中的一帧。