CO2 Hydrogenation to Methanol Catalyzed by Mn-SNS Complex: A DFT-Based Mechanistic Investigation

Geometries of all optimized structures (in .xyz format with their associated energy in Hartrees) are included in a separate folder named DFT_optimized_structures.所有优化后结构的几何构型均采用.xyz格式存储，并附带以哈特里（Hartree）为单位的能量值，相关内容被收纳于名为DFT_optimized_structures的独立文件夹中。