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Structure and properties of X2O and XYO (X, Y  Cl, Br) molecules: DFT vs. ‘classical’ ab initio calculations

✍ Scribed by Patrick Chaquin; Mohamed Bahou; André Schriver; Louise Schriver

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 431 KB
Volume: 256
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00493-9

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✦ Synopsis

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 lesser extent, B3-LYP (Becke's three-parameter functional with the correlation functional of Lee, Yang and Parr) yield the most accurate results. These DFT techniques have been compared to recent CCSD(T) calculations by Lee, and, in the case of C120 isomers, to a variety of 'classical' ab initio methods. Regarding the equilibrium geometries and vibrational frequencies, they give results (especially in the hypervalent XYO series) comparable to CCSD(T). Regarding the energetic data, the DPT results exhibit important discrepancies and should be considered with some caution.

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