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Correlation between the calculated Fea3-O bond lengths (rFe-O, Å) and the corresponding Fea3-O stretch frequencies (1/νFe-O2/3, based on Badger’s rule) for the eight DNC state structures studied in the current paper. The Fea3-O stretching frequencies (cm−1) are calculated using the analytical partial-Hessian method. Very similar fitting is obtained with R = 0.963, when using the calculated frequencies obtained from the numerical-MBH method.
