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The physical significance of multiple refinement minima in harmonic force field calculations

โœ Scribed by M. Lacy


Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
638 KB
Volume
94
Category
Article
ISSN
0022-2860

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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