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. Author manuscript; available in PMC: 2013 Jan 10.
Published in final edited form as: J Chem Theory Comput. 2011 Nov 29;8(1):214–223. doi: 10.1021/ct2006456

Figure 3.

Figure 3

NRVS spectra of [Fe(OEP)(NO)] with a variety of methods and basis sets with 12 cm−1 FWHH. The experimental observation of [Fe(OEP)(NO)] powder is colored black and the prediction data is colored red or blue (the same color strategy and FWHH in Figures 4–6).