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We have also studied the performance of additional functionals, including hybrid functionals, for the various molecules examined. The results do not reveal major differences among the different functionals examined; details of these investigations will be reported in a separate paper in the near future
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We have also studied the performance of additional functionals, including hybrid functionals, for the various molecules examined. The results do not reveal major differences among the different functionals examined; details of these investigations will be reported in a separate paper in the near future.
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In other words, the {FeNO}7 complexes may be best viewed as FeIINO•, which is consistent with recent theoretical analyses of the electron density in related systems.36c,d,j,k,41f Critics of such studies point out that analyses involving partitioning of the electron density among the Fe, N, and O and other atoms are inherently arbitrary and tantamount to characterizing the unknowable (i.e, the oxidation state) in terms of the unobservable atomic charges, Ghosh, A. J. Inorg. Biochem. 2005, 99, vi-viii. On the other hand, like the spin density profiles in this study, X-ray absorption edge energies favor an FeIIINO- description for certain {FeNO}7 systems.41a,b Although attempts to assign metal and NO oxidation states in NO complexes are sometimes thought to generate more heat than light, such a view may be unduly dismissive. The main source of the problem is tha
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