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Research Article

Kinetics of the Toluene Reaction with OH Radical

Table 5

Enthalpies of activation and reaction at 0 K (in kcal/mol) for hydrogen abstraction reactions.

This workPelucchi et al.Li et al.Seta et al.
with with standard with SRP with with standard with SRP

Enthalpy of activation
o-abs (R1)2.912.932.423.683.703.
m-abs (R2)3.353.382.964.004.033.613.83.56.643.70
p-abs (R3)3.553.583.
CH3-abs (R4)0.350.36-0.490.680.69-
Enthalpy of reaction
o-abs (R1)-6.27-6.27-6.27-6.19-6.19-6.19-6.1-6.2-2.94-4.82
m-abs (R2)-6.32-6.32-6.32-6.16-6.16-6.16-6.2-6.1-2.94-4.88
p-abs (R3)-5.84-5.84-5.84-5.63-5.69-5.69-5.7-5.6-2.34-3.70
CH3-abs (R4)-27.29-27.12-27.12-28.63-28.46-28.46-28.3-28.5-25.60-28.47

The ZPEs are obtained by M06-2X/MG3S with scaled frequencies.
Electronic energies are calculated as + with the M06-2X/6-311+G(d,p) geometries, and the ZPEs are obtained by M06-2X/6-311+G(d,p).