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Next, QST3 transition state optimization was applied (in the case of Michael acceptors, we always considered the s-cis transitional geometry 60 ) to determine transitional state geometry, and subsequently Gibbs free energies were calculated as described for initial state calculations at standard conditions
[DOI] [PMC free article] [PubMed] [Google Scholar] 138.Neogi T, Guermazi A, Roemer F, Nevitt MC, Scholz J, Arendt-Nielsen L, et al
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