The structures and harmonic vibrational spectra of H2O2, F2O2, Fe2O4, and Fe2O4(H2O)6 have been examined in theoretical electronic structure calculations. A variety of density functionals and basis sets have been employed to sample the consistency to be expected in calculations on peroxodiiron (III) complexes. It is found that both Gaussian function and numerical basis sets are capable of satisfactory accuracy in determining geometries and vibrational frequencies. Several density functionals fit the experimental vibrational spectra of H2O2 and F2O2 adequately; the BPW91 functional provides the best overall fit. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
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