Once again E 0 sol. data show that it is thermodynamically favorable for the DMDQ +2 , OH-Vi +2 , Me-Vi +2 and 2HNQ 0 molecules to undergo the first ET reduction reactions. The strong electron-accepting nature of dications leads to larger E 0 sol. than 2HNQ 0 molecule. A negative redox potential of about -0.94 V SHE is required for dBR5 0 , which is compensated by the electrode. As expected, the second ET reactions require negative potentials. There is only the dBR5 -1/-2 reduction reaction that requires a potential of -1.73 V SHE that is beyond the permitted range and results in a detrimental hydrogen evolution reaction. These findings are supported by CDFT-AIMD results. We therefore believe that the computationally cheaper E 0 sol. is a powerful descriptor of redox properties for high-throughput screening.