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Electron correlation and the structure of 1- and 2-hydrotrioxy. An ab initio and density functional approach

✍ Scribed by Mark A. Vincent; Ian H. Hillier; Neil A. Burton

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 282 KB
Volume: 233
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)01423-s

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✦ Synopsis

The predicted structures of the 1-and 2-hydrotrioxy radical are similar at the Brueckner doubles and density functional (B-LYP) levels of theory, but differ from those found using ab initio methods employing a lower level of electron correlation.

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