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Accessibility information
Author(s):   Stirling, A.
Title:   Oxygen-Transfer Reactions Between 3d Transition Metals and N2O and NO2
Journal:   J. Am. Chem. Soc.
Volume:   124
Page(s):   4058 - 4067
Year:   2002
Reference type:   Journal article
Squib:   2002STI4058-4067

Reaction:   Fe + N2OFeO + N2
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Barrier height only calculated
Comments:   DFT calculations of metal ions with NO2 and N2O, B3LYP/6-311+G(2d) for O,N /Schafer's (14,9,5)/[8,5,3] all-electron basis set supplemented with two polarization p functions and a diffuse d for TM, only barriers calculated, poor agreement with expt.

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