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The ground-state structure and electronic and vibrational spectra of octaethylporphyrin diacid (H 4 OEP 2+ ) have been studied with the density functional theory. The geometrical parameters computed with B3LYP, PBE1PBE and mPW1PW91 functionals and 6-31G* basis sets are well consistent with the experimental values. Electronic absorption spectrum of H 4 OEP 2+ has been...
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