Ab initio conformational analysis of cyc
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Rocha, Willian R.; Pliego, Josefredo R.; Resende, Stella M.; Dos Santos, HοΏ½lio F
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Article
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1998
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John Wiley and Sons
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English
β 259 KB
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The potential energy surface PES for the cyclooctane molecule Ε½ . was comprehensively investigated at the HartreeαFock HF level of theory employing the 3α21G, 6α31G, and 6α31G U basis sets. Six distinct true minimum Ε½ . energy structures named B, BB, BC, CROWN, TBC, and TCC , characterized 1 through