Screening　the　appropriate　Organic　electrode　material　of　a　lithium　battery　from　the　organic　structure　database　by　the　theoretical　Method　efficiently　is　crucial　for　the　further　experimental　study.　Unfortunately,　the　density　functional　theory　is　not　appropriate　due　to　that　it　fails　to　calculate　the　van　der　Waals　interaction　between　the　organic　molecules.　In　this　Work,　dispersion-corrected:　density　functional　theory　(DFT-D2)　was　applied　to　study　nine　experimentally　reported　organic　electrode　Materials,　and　the　theoretical　method　successfully　predicted　their　potentials,　which　suggests　that　it　is　a　feasible　method　to　search-and　investigate　the　organic　electrode　material.　The　method　is　further　applied　to　investigate　31　organic　crystallines　selected　from　the　CCDC　(Cambridge　Crystallographic　Data　Centre)　database.　The　theoretical　results　show　that　the　potentials　range　from　0,01　eV　to　2.76　V,　while　the,capacities　distribute　from　150　to　623　mAh.g(-1),　and　most　of　the　band　gaps　are　smaller　than　2.5　eV,　which　indicates　that　they　are　typical　organic　semiconductors　with　high　electronic　conductivity.　The　materials　with　a　relatively　high　potential,　high　Capacity,　and　small　band　gap　are　highligthed;　including　BAKGOJ,　MEHROH,　SUQDEN,　and　NUXGIW,which　may　be　further　investigated　by　experimenters.