Skip to main content
. Author manuscript; available in PMC: 2013 Dec 1.
Published in final edited form as: J Biol Inorg Chem. 2012 Sep 30;17(8):1241–1255. doi: 10.1007/s00775-012-0939-3

Table 2.

Experimental and time-dependent density functional theory (TD-DFT) simulated Fe K-pre-edge energies and intensities

Experimental
Simulated
Intensity
Energy (eV) Intensitya Energy (eV)b Intensityc Heme Ac Heme Bc
Diferric MauG 7,112.6 7.3 7,112.7 5.7 10.3 1.2
BisFe(IV) MauG 7,113.4 13.2 7,113.4 10.3 19.2 1.3
CCP-I 7,113.4 19.2 7,113.4 19.2

TD-DFT calculations performed with ORCA

CCP-I compound I of cytochrome c peroxidase

a

Three percent error in experimental intensity estimation from normalization and pseudo-Voigt fitting

b

A constant energy shift of 181 eV was applied to the simulated energies

c

The simulated intensity of the Fe(IV)=O heme A site was normalized to the experimental value of CCP-I. All calculated intensities were scaled on this basis