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The application of the Urey-Bradley force field to the in-plane vibrations of benzene

โœ Scribed by S. Califano; Bryce Crawford Jr.

Publisher
Elsevier Science
Year
1960
Weight
842 KB
Volume
16
Category
Article
ISSN
0371-1951

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Coupled cluster calculation of the in-pl
Coupled cluster calculation of the in-plane harmonic force field of benzene
โœ Leonard J. Brenner; Joerg Senekowitsch; Robert E. Wyatt ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 762 KB

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