Basis Set Selection for Calculation of Structural and Electronic Properties of Systems Incorporating a Superoxide Radical in an Aqueous Medium

In this work, computer simulation has been carried out, and the molecular parameters of oxygen a superoxide ion have calculated to select most optimal basis set functions for further quantum mechanical calculations that include presence reactive species. For each particle, equilibrium bond lengths averaged polarizabilities in continuous dielectric aqueous medium are obtained with Conductor-like Polarizable Continuum Model (CPCM) Solvation based on Density (SMD). Calculations 16 basic sets conducted using Orca software package. The numerical values compared experimental data. electron affinity energy molecule is used as main selection criterion. total time considered, selected. 6-31+G(d), 6-311+G, def2-TZVPD, aug-cc-pVDZ recommended systems incorporating radical its reduction product.