Performance of Minnesota Functionals on Vibrational Frequency
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DOI: 10.1002/qua.27516
Abstract: Molecular geometry and harmonic frequency calculations are essential in thermochemical computations, with density functional theory (DFT) being widely employed for vibrational frequency predictions due to its efficiency and accuracy. In this study, we assessed the… read more here.
Keywords: vibrational frequency; frequency predictions; performance; scaling factors ... See more keywords