Research / 2019 / Article / Tab 3

Research Article

Kinetics of the Toluene Reaction with OH Radical

Table 3

Scaling factors for transition state frequencies.

abstraction reactionsall addition reactions

0.9820.995b
Standard 0.9700.983b
o-abs: 0.9640.983c
m-abs: 0.965
p-abs: 0.966
CH3-abs: 0.960

Calculated by M06-2X/MG3S.
bCalculated by M08-SO/MG3S.
cAs explained in in the text, these factors are the product of calculated by M08-SO/MG3S and calculated by MPW1K/MG3S.