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A challenge for density functional theory: the XONO and XNO2 (X=F, Cl, and Br) molecules

✍ Scribed by Timothy J. Lee; Charles W. Bauschlicher Jr.; Dylan Jayatilaka


Book ID
105887027
Publisher
Springer
Year
1997
Tongue
English
Weight
312 KB
Volume
97
Category
Article
ISSN
1432-2234

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## Abstract The geometries, interaction energies, and vibrational properties of (HF)~2~, (HCl)~2~, and (HBr)~2~ have been investigated using a variety of hybrid density functional methods and the 6‐311+G(2df,p) basis set. Although most of the density functional methods predict geometries in reasona