Coupled cluster calculation of the in-pl
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Leonard J. Brenner; Joerg Senekowitsch; Robert E. Wyatt
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Article
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1993
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Elsevier Science
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English
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The in-plane harmonic force field for benzene has been calculated at the CCSD level of theory using a large COVTZ basis set (318 functions in 234 contractions). The computed harmonic frequencies deviate on average 2.4% from experimental estimates. Comparison with previous theoretical harmonic freque