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2018

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“…As the frequency tends towards zero, the logarithmic term in this equation diverges, meaning that numerical noise in calculating low vibrational modes can greatly influence the computed entropy values. 56 Furthermore, low frequency free or hindered internal rotations are inherently poorly described by a harmonic approximation. The adoption of quasi-RRHO approaches, in which entropic terms associated with low frequencies are computed outside of the RRHO paradigm, have recently been suggested for improved estimates of thermochemical quantities by Truhlar, 56,57 Grimme, 22 and Head-Gordon.…”

confidence: 99%

“…As the frequency tends towards zero, the logarithmic term in this equation diverges, meaning that numerical noise in calculating low vibrational modes can greatly influence the computed entropy values. 56 Furthermore, low frequency free or hindered internal rotations are inherently poorly described by a harmonic approximation. The adoption of quasi-RRHO approaches, in which entropic terms associated with low frequencies are computed outside of the RRHO paradigm, have recently been suggested for improved estimates of thermochemical quantities by Truhlar, 56,57 Grimme, 22 and Head-Gordon.…”

confidence: 99%

“…56 Furthermore, low frequency free or hindered internal rotations are inherently poorly described by a harmonic approximation. The adoption of quasi-RRHO approaches, in which entropic terms associated with low frequencies are computed outside of the RRHO paradigm, have recently been suggested for improved estimates of thermochemical quantities by Truhlar, 56,57 Grimme, 22 and Head-Gordon. 58 Quasi-RRHO corrections are typically a few percent of the total thermal correction, and so are larger in absolute terms (i.e.…”

confidence: 99%