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. Author manuscript; available in PMC: 2011 Mar 24.

Published in final edited form as: J Am Chem Soc. 2010 Mar 24;132(11):3737–3750. doi: 10.1021/ja907584x

Table 5.

Summary of the DFT-calculated EPR and Mössbauer Results for High-spin Ferrous Heme Complexes Using Fully Optimized Structures from BP86/TZVP

	BP86/TZVP + CP(PPP) on Fe		B3LYP/TZVP + CP(PPP) on Fe
	[Fe(TPP)(2-MeHIm)]	[Fe(TPP)(2-MeIm^–)]^–	[Fe(TPP)(2-MeHIm)]	[Fe(TPP)(2-MeIm^–)]^–
g-values	2.029	2.010	2.041	2.018
	2.036	2.035	2.056	2.047
	2.064	2.050	2.075	2.058
g-iso	2.043	2.032	2.058	2.041
D (cm^–1)	–3.74	+2.55	–4.74	–6.21
E/D	0.31	0.21	0.27	0.16
ρ(o) (au^–3)	11826.88925	11826.97657	11815.71193	11815.63672
δ (mm/s)	0.738	0.700	0.761	0.789
ΔE_q (mm/s)	–2.213	+2.213	2.783	+3.772
η	0.761	0.391	0.992	0.066