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MPW1K Performs Much Better than B3LYP in DFT Calculations on Reactions that Proceed by Proton-Coupled Electron Transfer (PCET)
DFT calculations have been performed with the B3LYP and MPW1K functional on the hydrogen atom abstraction reactions of ethenoxyl with ethenol and of phenoxyl with both phenol and α-naphthol. Comparison with the results of G3 calculations shows that B3LYP seriously underestimates the barrier heights...
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| Main Authors: | , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2006
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2519017/ https://ncbi.nlm.nih.gov/pubmed/18725967 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct050282z |
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