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  • Zhang, Igor Ying, et al. (author)
  • Trends in R-X Bond Dissociation Energies (R-center dot = Me, Et, i-Pr, t-Bu, X-center dot = H, Me, Cl, OH)
  • 2010
  • In: Journal of Chemical Theory and Computation. - : American Chemical Society (ACS). - 1549-9618 .- 1549-9626. ; 6:5, s. 1462-1469
  • Journal article (peer-reviewed)abstract
    • Trends for R X bond dissociation energies have been examined with density functional methods of B3LYP, BMK, M06-2X, MC3MPW, B2PLYP, MCG3-MPW, and XYG3, as well as 03, MCG3/3, G3X, and 04 theories as functions of alkylation (i.e., IT = Me, Et, i-Pr, (-Bu) and X' substitution (i.e., X' = H, Me, Cl, OH). The results highlight the physical origin of success or failure of each method and demonstrate the good agreement with experimental results for G4, MCG3-MPW, and XYG3. The last holds great promise as a reliable method that is applicable to larger systems.
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  • Result 1-1 of 1
Type of publication
journal article (1)
Type of content
peer-reviewed (1)
Author/Editor
Xu, Xin (1)
Luo, Yi (1)
Zhang, Igor Ying (1)
Wu, Jianming (1)
University
Royal Institute of Technology (1)
Language
English (1)
Research subject (UKÄ/SCB)
Natural sciences (1)
Year
2010 (1)

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