Given that n 1 , n 2 , and n 3 denote the count of carbon atoms fused to 1, 2, and 3 adjacent pentagons respectively, E b will increase proportionally with the number of carbon atoms fused in pentagons, suggesting that the substitution of a hexagon with a pentagon will significantly diminish the thermodynamic stability of fullerene structures. Furthermore, the relationship of c 1 = 1 2 c 2 = 1 3 c 3 implies that as multiple pentagons fuse together (denoted by n 2 and n 3 ), E b will increase dramatically, with the slope doubling or tripling. These findings are consistent with the IPR concept that fullerene isomers with isolated pentagons tend to be more stable. Our interpretations of the values of c 0 , c 1 , c 2 , and c 3 contribute to a deeper comprehension of the relationship between structure and stability in fullerene molecules ranging from C 20 to C 60 . In contrast, the pentagon features display a lower R 2 of 0.85 (Figure ). The slightly inferior fit from pentagon features stems from their dependence on cage size. This is evidenced by the results obtained from analyzing only 1812 C 60 isomers, where the R 2 value improved to 0.92 with pentagon features (Figure and Table ).