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The force field of benzene

✍ Scribed by A. A. Ivlev; V. A. Dement'ev

Publisher
Springer US
Year
1974
Tongue
English
Weight
304 KB
Volume
20
Category
Article
ISSN
0021-9037

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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

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