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The IR spectra of monomeric acetic acid, both its trans and cis form, its cyclic dimer, and its methyl ester, were studied using the BLYP, PW91 and B3LYP DFT methods. As expected, comparison with previously reported Hartree–Fock and MP2 level calculations revealed that DFT calculated frequencies are always better for all species studied. Regarding vibrational frequencies, BLYP outperforms B3LYP and...
Density functional theory (DFT) calculations have been used to predict the geometry structure and vibrational spectra for copper phthalocyanine (CuPc). The calculated results of structure and frequency are very good agreement to the experimental values. The scientific method for analyzing vibrational spectra of complicated molecule is established herein by giving main fixed points and pivotal vibrational...
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