Introduction

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_essential.tar.xz] Compressed directory with example input files for all calculations and most important output files, which include geometries and properties for all cations.
[data_complete.tar.xz] Compressed directory with the outputs of all calculations of all cations.

[data_benchmark.csv] CSV file with values of the calculated properties from the benchmark calculations of 100 cations.
[data_benchmark_essential.tar.xz] Compressed directory with example input files and most important output files of the benchmark calculations.
[data_benchmark_complete.tar.xz] Compressed directory with the outputs of all benchmark calculations.

[ferrocene.tar.xz] Compressed directory with the results of the ferrocene and ferrocenium calculations, which were used for the determination of the redox potentials.