All calculations were performed with the ORCA 6.0.0 suite of programs , at the density functional theory level (DFT) using an r 2 -SCAN-3c approach that combined an r 2 -SCAN functional , D4 dispersion correction , gCP correction to account for basis set superposition error, and a modified def2-TZVPP basis set. Solvent effects were taken into account via the CPCM model and acetonitrile as a solvent. The same settings were used in the Hessian matrix evaluation, and all structures obtained only had positive eigenvalues. All energies reported in the manuscript are Gibbs free energies. Oxidation potentials were computed as energy differences between ground and ionized states. These were referenced against theoretical standard hydrogen electrode, for which absolute potential was obtained as -4.56 V, assuming Gibbs free energy of proton solvation as -262.4 kcal/mol. Cartesian coordinates of all relevant species are available at the RepOD repository .