A3* geometry
收藏官方服务：
资源简介：
The geometry file of the stable intermediate A3* 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).
提供机构：
Kailai Lin创建时间：
2020-12-02
