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Eric A. C. Bushnell and James W. Gauld An assessment of pure, hybrid, meta, and hybrid-meta GGA density functional theory methods for open-shell systems: The case of the nonheme iron enzyme 8R–LOX Journal of Computational Chemistry 34

Version of Record online: 5 SEP 2012 | DOI: 10.1002/jcc.23114

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The performance of a range of DFT functionals combined in a QM/MM approach is investigated in their ability to reliably provide geometries, electronic distributions and relative energies of a multi-centered open-shell mechanistic intermediate in the mechanism 8R–LOX. While the complex involves three open shell centers, the catalytically relevant arrangement of these electrons leads to the possibility of only having a quartet or sextet state.

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