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Performance of the RB3-LYP, RMP2 and UCCSD(T) procedures in calculating radical stabilization energies for NHX radicals

  • Wood, Geoffrey
  • Henry, David
  • Radom, Leo
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Publication date
December 2015
Icon DOI
10.1021/jp035945s
Publisher
American Chemical Society
Journal
issn:1089-5639

Abstract

N-H bond dissociation energies (BDEs) and radical stabilization energies (RSEs) associated with the •NHCF3, •NHCHO, •NHCOCH3, and •NHCONH2 radical have been calculated at a number of theoretical levels. These include UHF, RHF, UB3-LYP, RB3-LYP, U

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