Table 1: Heat of reaction for various reactions involved in the hydrogenolysis of toluene. This is a comparison between theoretical and experimental values.
Table 1: Heat of reaction for various reactions involved in the hydrogenolysis of toluene. This is a comparison between theoretical and experimental values.
Table 2: The B3LYP/6-311+g(d,p) optimized structures for the hydrogenolysis of toluene.
Table 3: Transition state structures for various toluene reactions obtained at B3LYP-6-311+g(d,p) level of theory.
Table 4: Comparison of experimental reaction rate constants [3] with the calculated rate constants at B3LYP-6-311(d,p)