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. Author manuscript; available in PMC: 2020 Oct 21.
Published in final edited form as: Inorg Chem. 2019 Sep 30;58(20):13933–13944. doi: 10.1021/acs.inorgchem.9b01840

Figure 6.

Figure 6.

Left: Correlation between the calculated (using analytical partial-Hessian method) O-O stretching frequencies (ν(O-O), cm−1) and the O-O bond lengths (rO-O, Å). Very similar fitting is obtained with R = −0.985, when using the calculated frequencies obtained from the numerical-MBH method. Right: Correlation between the calculated (using analytical partial-Hessian method) O-O stretching frequencies (cm−1) and the Mayer O-O bond orders (MBO). Very similar fitting is also obtained with R = 0.995, when using the calculated frequencies obtained from the numerical-MBH method.