Organic　electrode　materials　have　gained　significant　attention　due　to　their　flexibility,　lightweight　characteristics,　abundant　resources　in　nature,　and　low　CO2　emission.　It＇s　urgently　needed　for　setting　up　an　accurate　high-throughput　screening　theoretical　scheme　that　could　find　out　possible　candidates　of　electrode　materials.　Currently,　the　error　between　the　theoretical　potentials　calculated　by　the　PBE-D2　(DFT-D2,　dispersion-corrected　density　functional　theory)　method　and　the　experimental　values　is　larger　than　12%.　Thus,　it＇s　essential　to　finding　a　more　accurate　method.　In　the　present　work,　hybrid　functionals　and　vdW　correction　methods　are　applied　to　investigate　six　reported　organic　electrode　materials　for　Li-ion　batteries.　The　results　show　that　the　hybrid　functional　combined　with　the　D2　dispersion　corrected　method,　i.e.,　HSE06-D2　(Heyd,　Scuseria,　and　Ernzerhof,　dispersion-corrected),　is　able　to　predict　the　potential　of　the　organic　material　precisely　with　an　average　error　of　approximately　5%.　This　method　occupies　much　hardware　resources　and　being　very　time　consuming,　but　it　could　be　applied　as　the　final　ultrafine　step　in　the　high-throughput　screening　program.　(C)　2017　The　Chinese　Ceramic　Society.　Production　and　hosting　by　Elsevier　B.V.