Reaction d MEP

The minimum energy path (MEP) of reaction #d 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d的反应的最低能量路径（Minimum Energy Path, MEP），通过FHI-aims软件包基于密度泛函理论的PBE+TS级别电子结构计算得到。该数据集采用xyz文件格式存储，最低能量路径中的每一个结构图像均对应该xyz文件中的一帧数据。