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Author(s):   Mora-Diez, N.; Boyd, R.J.
Title:   A Computational Study of the Kinetics of the NO3 Hydrogen-Abstraction Reaction from a Series of Aldehydes (XCHO: X = F, Cl, H, CH3)
Journal:   J. Phys. Chem. A
Volume:   106
Page(s):   384 - 394
Year:   2002
Reference type:   Journal article
Squib:   2002MOR/BOY384-394

Reaction:   nitrate + HC(O)Cl → Products
Reaction order:   2
Temperature:   298 K
Rate expression:   2.19x10-11 [cm3/molecule s] e-37000 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   None reported
Comments:   CCSD(T)/6-311G(d,p)//MP2-(FC) (for NO3) and BH&HLYP/6-311G(d,p), classical TST with unsymmetrical Eckart tunneling correction, tunneling is significant for FCHO and ClCHO so A factor is gross estimate for these reactions

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