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C80, C86, C88: Semiempirical and ab initio SCF calculations
Authors:Zden k Slanina  Shyi-Long Lee  Ludwik Adamowicz
Abstract: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
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