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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 6.

Summary of the DFT-calculated EPR and Mössbauer Results for High-spin Ferrous Heme Complexes Based on the Experimentally Observed Structures.

BP86/TZVP + CP(PPP) on Fe
	[Fe(TPP)(2-MeHIm)]	[Fe(TPP)(2-MeIm^–)]^–
g-values	2.0114	2.0002
	2.0409	2.0296
	2.0739	2.0802
g-iso	2.0421	2.0367
D (cm^–1)	+3.4077	–2.2767
E/D	0.2917	0.3174
ρ(o) (au^–3)]	11827.10921	11827.10552
δ (mm/s)	0.645	0.646
ΔE_q (mm/s)	–2.313	+2.335
η	0.751	0.141