Structure and properties of X2O and XYO
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Patrick Chaquin; Mohamed Bahou; AndrΓ© Schriver; Louise Schriver
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Article
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1996
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Elsevier Science
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English
β 431 KB
Equilibrium structures, energies and vibrational frequencies of C120, Br20 and CIOBr isomers have been calculated using five selected DFT techniques. Comparison with available experimental data shows that S-VWN (LSD Slater exchange and LSD Vosko, Wilk and Nusair's correlation functional) and, to a l