Four different exchange and correlation functionals have been chosen for testing, respectively wB97xD, B3LYP, TPSSh and M06-2X (Table1). Ten examples from Reaxys database were chose to check exchange and correlation functionals for the calculation at density functional theory level. For those ten examples 3 , starting molecules, possible intermediates and final product were calculated with the four different functionals mentioned above. The latest functional from Head-Gordon and co-workers, which includes the version of Grimme's D2 dispersion. B3LYP ii The hybrid functional using Becke 3 parameters and the Lee-Yang-Parr functional. TPSSh iii The hybrid functional using the TPSS functionals (The exchange functional of Tao, Perdew, Staroverov, and Scuseria, 2003).