Table 3: Reaction rate constants of decarboxylation and dehydration reactions of acetic acid using both level of theories.

T (K) Decarboxylation Dehydration
B3LYP M06-2X B3LYP M06-2X
k1 (sec-1) k2 (sec-1) k1 (sec-1) k2 (sec-1) k3 (sec-1)
298 1.31E+03 1.71E-34 4.59E+03 6.40E-37 6.44E-44 8.83E-46
300 1.51E+03 3.46E-34 5.23E+03 1.34E-36 1.51E-43 2.16E-45
400 4.23E+05 1.69E-22 1.23E+06 2.53E-24 1.35E-29 5.82E-31
500 1.27E+07 1.84E-15 3.30E+07 6.18E-17 3.45E-21 2.84E-22
600 1.25E+08 9.39E-11 3.03E+08 5.37E-12 1.45E-15 1.84E-16
700 6.43E+08 2.23E-07 1.48E+09 1.84E-08 1.55E-11 2.70E-12
800 2.21E+09 7.66E-05 4.89E+09 8.41E-06 1.68E-08 3.69E-09
900 5.81E+09 7.31E-03 1.25E+10 9.93E-04 3.92E-06 1.03E-06