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The effect of orbital type and active space size on valence bond structure weights and bond dissociation energies

✍ Scribed by Galbraith, John Morrison

Book ID
120318393
Publisher
Taylor and Francis Group
Year
2010
Tongue
English
Weight
299 KB
Volume
108
Category
Article
ISSN
0026-8976

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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