Research / 2019 / Article / Tab 2

Research Article

Kinetics of the Toluene Reaction with OH Radical

Table 2

Classical energies of reaction and barrier heights (kcal/mol)a.


o-abs (R1)5.5711.80-6.234.8011.11-6.314.9910.20-5.214.7811.78-7.00
m-abs (R2)6.0812.20-6.125.4411.72-6.285.6910.79-5.105.4512.39-6.94
p-abs (R3)6.2911.94-5.655.6411.43-5.795.9310.49-4.565.6612.08-6.42
CH3-abs (R4)1.6529.89-28.241.3328.23-26.900.9028.83-27.930.2529.78-29.53

o-add (R5)-2.5119.16-21.67-1.5120.36-21.87-3.2719.53-22.80-4.2219.88-24.10
m-add (R6)-0.8419.53-20.370.6620.86-20.20-1.0320.11-21.14-2.0220.28-22.30
p-add (R7)-1.2319.32-20.550.0520.69-20.64-1.6820.03-21.71-2.6220.17-22.79
ipso-add (R8)-1.9320.24-22.17-0.5121.11-21.62-2.3619.95-22.31-3.3520.42-23.77

, , and ∆E are the forward classical barrier height, the reverse classical barrier height, and the classical energy of reaction, respectively.
bThe basis set is jun-cc-pVTZ, and the geometries are optimized by the M08-HX/MG3S method.
cMUD is the mean unsigned deviation from the best estimates: , where j goes through all barrier heights and reaction energies for the abstraction (top half of table) or addition (bottom half of table) reactions.