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Bond Dissociation Energies and Structures of CuNO + and Cu(NO) 2+ .

✍ Scribed by Koszinowski, Konrad; Schröder, Detlef; Schwarz, Helmut; Holthausen, Max C.; Sauer, Joachim; Armentrout, P. B.

Book ID: 125966786
Publisher: American Chemical Society
Year: 2002
Tongue: English
Weight: 15 KB
Volume: 41
Category: Article
ISSN: 0020-1669
DOI: 10.1021/ic020678a

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## Abstract Six density function theory methods (B3LYP, B3P86, MPWB1K1, MPWPW91, PBEPBE, TPSS1KCIS3) were used to calculate bond dissociation enthalpies of nitro compounds, where the B3P86 method was found to give the most accurate predictions. Using the B3P86 method __meta__‐ and __para__‐substitu