Theoretical investigation on the saturated hydrides of F5F7-C60 with in-out isomerism

► A systematical DFT study was performed on F5F7-C60H60 with 1-10 endo C-H bonds. ► F5F7-H6@70C60H54 is lower in energy than the IPR C60H60 without endo C-H bond by over 300 kcal/mol. ► The repulsion between the added atoms plays an important role in cage-like CnHn.