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Computational studies of vibrational spectra and molecular properties of 6-methyluracil using HF, DFT and MP2 methods

✍ Scribed by Tabish Rasheed; Shabbir Ahmad


Book ID
107679818
Publisher
Springer-Verlag
Year
2011
Tongue
English
Weight
430 KB
Volume
85
Category
Article
ISSN
0019-5480

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A Conformational Study on Silacyclohexan
✍ Ingvar Arnason; Gudjon K. Thorarinsson; Eberhard Matern πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 German βš– 545 KB

The structures and relative energies for the basic conformations of silacyclohexane 1 have been calculated using HF, RI-MP2, RI-DFT and MM3 methods. All methods predict the chair form to be the dominant conformation and all of them predict structures which are in good agreement with experimental dat