| Abstract
| - The complete set of 187 isolated-pentagon-rule (IPR) isomers of C96 has been systematically investigated byfull geometry optimizations with various quantum chemical semiempirical methods as well as molecularmechanics, and their energetics are also computed at the ab initio HF/4-31G level. Some lower-energy isomersare further optimized at the B3LYP/6-31G level. All of the applied methods point out a D2 species as thesystem ground state. Since the energetics alone cannot predict relative stabilities at elevated temperatures,entropy contributions are also taken into account, and the relative-stability problem is entirely treated interms of the Gibbs function. Considerable temperature effects on the stability interchanges in the isomeric setare found, and good agreement of the computations with available observed data is achieved.
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