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Empirical Determination of the Harmonic Force Constants in Benzene. 3. The Harmonic Frequencies

โœ Scribed by Rashev, Svetoslav; Moule, David C.

Book ID
126211453
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
95 KB
Volume
108
Category
Article
ISSN
1089-5639

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The harmonic frequencies of benzene
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โœ Nicholas C. Handy; Paul E. Maslen; Roger D. Amos; Jamie S. Andrews; Christopher ๐Ÿ“‚ Article ๐Ÿ“… 1992 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 951 KB

We report calculations for the harmonic frequencies of C6H6 and C6D6. Our most sophisticated quantum chemistry values are obtained with the MP2 method and a TZZP + f basis set (288 basis functions), which are the largest such calculations reported on benzene to date. Using the SCF density, we also c