Data underpinning "Computational Exploration of Stereoelectronic Relationships in Manganese-Catalysed Hydrogenation Reactions"

Computations were performed at the PBE0-D3PCM(EtOH)/def2-TZVP//RI-BP86PCM(EtOH)/def2-SVP level of theory using Gaussian16, C.01. See Supporting Information for further computational details.

Data is presented in input .com and output .log files. These may be opened and visualised by programmes such as Gaussview or others. The files may also be parsed as text for extracting data.