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Thermodynamic Properties of the XO 2 , X 2 O, XYO, X 2 O 2 , and XYO 2 (X, Y = Cl, Br, and I) Isomers

✍ Scribed by Grant, Daniel J.; Garner, Edward B.; Matus, Myrna H.; Nguyen, Minh Tho; Peterson, Kirk A.; Francisco, Joseph S.; Dixon, David A.


Book ID
118068187
Publisher
American Chemical Society
Year
2010
Tongue
English
Weight
375 KB
Volume
114
Category
Article
ISSN
1089-5639

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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