As displayed in Table , this route has a calculated activation enthalpy Δ ‡ H calculated as ~342 kJ/mol, representing an overestimation by more than 89 kJ/mol in comparison with the highest barrier from Mech 1. This quantity also represents an overestimation of the experimental report by 46 %, ultimately confirming its kinetic unfeasibility as a reaction route. Moreover, the negative entropy change of the system contributes to driving the Gibbs energy of activation to even higher values, namely Δ ‡ G = 353 -371 kJ/mol. As a result, kfwd exhibits negligible values ranging from 8.9 x10 -50 and 1.75 x10 -11 s -1 . The kinetic simulation corroborates that several hours are not sufficient for the overall process to achieve equilibrium by this mechanism.