AM1 computations on seven isolated-penta
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Mei-Ling Sun; Zdeněk Slanina; Shyi-Long Lee; Filip Uhlík
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Article
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1995
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Elsevier Science
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English
⚖ 438 KB
The complete set of seven isolated-pentagon-rule isomers of C80 is described by the AM1 quantum-chemical method, and their energetics is also checked by the SAM1 computations. Considerable temperature effects on the relative stabilities in the system are reported. The ground-state structure is a D5d