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- W2003187712 endingPage "1352" @default.
- W2003187712 startingPage "1347" @default.
- W2003187712 abstract "The potential energy profiles of five selected bimolecular nucleophilic substitution (S(N) 2) reactions at nitrogen (N) center have been reinvestigated with the CCSD(T), G3[MP2,CCSD(T)], MP2, and some density functional methods. The basis sets of 6-31+G(d,p) and 6-311+G(3d,2p) are used for the MP2 and density functional calculations. Taking the relative energies at the CCSD(T)/CBS level of theory as benchmarks, we recommend the MP2, B97-K, B2K-PLYP, BMK, ωB97X-D, M06-2X, M05-2X, CAM-B3LYP, M08-SO, and ωB97X methods to generally characterize the potential energy profiles for the S(N)2 reactions at N center. Furthermore, these recommended methods with the relatively small 6-31+G(d,p) basis set may also be used to perform direct classical trajectory simulations to uncover the dynamic behaviors of the S(N)2 reactions at N center." @default.
- W2003187712 created "2016-06-24" @default.
- W2003187712 creator A5006444694 @default.
- W2003187712 date "2012-03-20" @default.
- W2003187712 modified "2023-10-10" @default.
- W2003187712 title "Assessment of ab initio MP2 and density functionals for characterizing the potential energy profiles of the SN2 reactions at N center" @default.
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- W2003187712 doi "https://doi.org/10.1002/jcc.22963" @default.
- W2003187712 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22430370" @default.
- W2003187712 hasPublicationYear "2012" @default.