FeP(Im)–AB Bonding Energies Evaluated with A Large Number of Density Functionals (P = porphine, Im = imidazole, AB = CO, NO, and O(2))

Sixty-four (64) density functionals, ranging from GGA, meta-GGA, hybrid GGA to hybrid meta-GGA, were tested to evaluate the FeP(Im)-AB bonding energies (E(bond)) in the heme model complexes FeP(Im)(AB) (P = porphine, Im = imidazole, AB = CO, NO, and O(2)). The results indicate that an accurate predi...

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Bibliografiske detaljer
Main Authors:	Liao, Meng-Sheng, Huang, Ming-Ju, Watts, John D.
Format:	Artigo
Sprog:	Inglês
Udgivet:	2011
Fag:	Article
Online adgang:	https://ncbi.nlm.nih.gov/pmc/articles/PMC3251830/ https://ncbi.nlm.nih.gov/pubmed/22228914 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1080/00268976.2011.609141
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FeP(Im)–AB Bonding Energies Evaluated with A Large Number of Density Functionals (P = porphine, Im = imidazole, AB = CO, NO, and O(2))

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