The lithium and organic hybrid redox flow battery show promising toward high electron density battery which can be further extended for large-scale commercial applications. The computational tool help to explore the large chemical library Generated by substituting different hydrogen With a particular functional group that is thermodynamically stable and gives a large number of charging and discharging cycle to the quinone derivative functional group which are thermodynamically less stable like -SiH3, -COOH and those, produce side reaction and much side product like -COOH side product CO2 and those produce side product with Li+ ion like (cl & Br) are also Omitted. producing a library compound that is synthetically accessible