A knowledge of vibrational frequencies is essential for estimating thermodynamic properties. As we will also discern from the examples, harmonic vibrational frequencies are generally used for this purpose for computational ease. In many cases the original values are applied, but these are sometimes scaled to allow for the neglect of anharmonicity, the incomplete incorporation of electron correlation, and the use of finite basis sets.
KeywordsAmerican Chemical Society Conformational Energy Hydrogen Bond Energy Intramolecular Proton Transfer Water Dimer
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