A2' geometry

The geometry file of the stable intermediate A2' 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 FHI-aims geometry input/output file format (.in file).

本数据集包含SABRE催化反应网络中稳定中间体A2'的几何结构文件。该文件通过FHI-aims软件包，在密度泛函理论（Density Functional Theory, DFT）的PBE+TS计算级别下完成电子结构计算后获得。<br>数据采用FHI-aims几何结构输入/输出文件格式（.in文件）进行存储。