Figure 8.
QCC-NCA simulated NRVS spectra of [Fe(OEP)(NO)] (1) for the selected conformers 1-E (crystal structure form I), 1-F (best fit of NRVS data with B3LYP/LanL2DZ), and 1-N (crystal structure of form II) based on the BP86/LanL2DZ* calculations.
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