indicating the possibility of synthesizing other more stable fullerene structures. In addition, other smaller fullerene like C 36 have been synthesized experimentally using the arc-discharge method. Functionalization, both endohedral and exohedral, has been shown to enhance the stability of non-IPR fullerene isomers, exemplified by compound such as C 50 Cl 10 [49], C 60 Cl 12 , and C 60 Cl 8 . We anticipate that our comprehensive computed binding energy will provide a reliable benchmark for future theoretical and experimental research into fullerene synthesis and functionalization.