Quaternary ammonium salts as supporting electrolytes in cathodic reductions: An analysis of their electrochemical stability

Intoduction

This dataset contains the results of quantum chemical calculations for 5392 quaternary ammonium cations, which are candidates for usage as supporting electrolyte in electrochemical reductions. The calculated values are chosen in view of describing the behavior of each cation under reduction, i.e. for example redox potentials and reorganization energies. 

Directory structure

[data.csv] CSV file with the values of the calculated properties of all cations. The units of the values are given in the title of each column.[data.tar.xz] Compressed directory with the outputs of all calculations of all cations.