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

Date

2003

Authors

Wood, Geoffrey

Henry, David

Radom, Leo

Publisher

American Chemical Society

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, UM