An Extended Benchmark of Density Functionals for Calculating the Standard Reduction Potentials of Vanadium Compounds

Abstract

An extended benchmark study has been performed to find out a robust and accurate density functional for calculating the standard reduction potentials of vanadium compounds. Twenty eight density functionals of various types were chosen for testing. The effect of the functional nature, size of the basis set, and inclusion of dispersion interaction in the calculation on the accuracy of the results were studied. Among the tested functionals the smallest deviation from the experimental data was found for the meta-NGA functional MN12-L. Based on these results, the computational protocol was proposed for studies of the redox reactions of vanadium compounds.