Benchmark Results for Hydrogen Atom Transfer between Carbon Centers and Validation of Electronic Structure Methods for Bond Energies and Barrier Heights

First we report benchmark high-level calculations for the barrier heights of five degenerate and nearly degenerate rearrangements (CH3 • + CH4 or C2H6, C2H5 • + CH4 or C2H6, and n-C3H7 • + n-C3H8) involving hydrogen transfer between hydrocarbon fragments. Then the performance of 11 existing and 5 ne...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2004-04, Vol.108 (13), p.2475-2486
Hauptverfasser:	Dybala-Defratyka, Agnieszka, Paneth, Piotr, Pu, Jingzhi, Truhlar, Donald G
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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