Reaction i MEP

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.<br>Data is in the xyz file format. Each image in the MEP is described as one frame of the xyz file.

SABRE催化反应网络中第i个反应的最小能量路径（minimum energy path, MEP），通过FHI-aims软件包在密度泛函理论的PBE+TS计算级别下进行电子结构计算获得。数据以xyz文件格式存储，该最小能量路径中的每一幅图像均对应xyz文件中的一帧。