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It has to be emphasized that for AAH, H2O n complexes, the hydrogen bond stretching frequencies are very sensitive to anharmonic factors (see ref 14, so that the evolution of the vibrational frequencies (rather than their absolute value) is meaningful. For this reason, no scaling factor has been applied to these values
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n complexes, the hydrogen bond stretching frequencies are very sensitive to anharmonic factors (see ref 14), so that the evolution of the vibrational frequencies (rather than their absolute value) is meaningful. For this reason, no scaling factor has been applied to these values.
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As anharmonic effects tend to significantly decrease the vibrational frequencies especially for the H-bond elongations, we indeed foresee that the computed harmonic red shifts are underestimated
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As anharmonic effects tend to significantly decrease the vibrational frequencies especially for the H-bond elongations, we indeed foresee that the computed harmonic red shifts are underestimated.
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