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The number of harmonic frequencies of a symmetrical molecule

✍ Scribed by James K.G. Watson


Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
213 KB
Volume
153
Category
Article
ISSN
0022-2852

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πŸ“œ SIMILAR VOLUMES


The harmonic frequencies of benzene
✍ Nicholas C. Handy; Paul E. Maslen; Roger D. Amos; Jamie S. Andrews; Christopher πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 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

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