Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 6, Issue 2, Pages 576-582Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct900567c
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Funding
- Flemish Science Foundation (FWO)
- Concerted Research Action of the Flemish Government (GOA)
- Polish State Ministry of Science and Higher Education (MNiSW)
- Academic Computer Center CYFRONET AGH
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The accuracy of the relative spin-state energetics of three small Fe-II or Fe-III heme models from multiconfigurational perturbation theory (CASPT2) and density functional theory with selected functionals (including the recently developed M06 and M06-L functionals) was assessed by comparing with recently available coupled cluster results. While the CASPT2 calculations of spin-state energetics were found to be very accurate for the studied Fe-III complexes (including FeP(SH), a model of the active site of cytochrome P450 in its resting state), there is a strong indication of a systematic error (around 5 kcal/mol) in favor of the high-spin state for the studied Fe-II complexes (including FeP(Im), a model of the active site of myoglobin). A larger overstabilization of the high-spin states was observed for the M06 and M06-L functionals, up to 22 and 11 kcal/mol, respectively. None of the tested density functionals consistently provides a better accuracy than CASPT2 for all model complexes.
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