C80, C86, C88: Semiempirical and ab initio SCF calculations

Three complete sets of the isolated-pentagon-rule fullerene isomers are considered—₈₀ (7 species), C₈₆ (19 species), and C₈₈ (35 species). The interisomeric separation energetics is essentially similar at semiempirical (AM1, SAM1) and ab initio (HF/STO-3G, HF/3-21G, HF/4-31G) levels. For the C₈₀ set, the HF/4-31G computations explain why the lowest-energy isomer is not experimentally observed. The computations also agree with observations on C₈₆ and C₈₈. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 529–535, 1997