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This document presents a theoretical study of the structures and vibrational spectra of hydrogen peroxide (H2O2), fluorine peroxide (F2O2), and iron oxide (Fe2O4) using density functional theory (DFT) methods. The research evaluates various density functionals and basis sets to determine their effectiveness in modeling the peroxide stretch and geometries of these compounds. Results indicate that the BPW91 functional provides the best fit for the experimental vibrational spectra of H2O2 and F2O2, while highl

Author

mtser10002.25

Language

EN