In order to capture the reaction profile, including the transition state (TS) and reaction barrier (RB), for a prototype SN2 reaction of Cl -+ CH 3 Cl → Cl -+ CH 3 Cl in solution, AIMD/cDFT simulations were performed using both the DFT PBE96 and hybrid DFT PBE0 exchange-correlation functionals. Four explicit waters were included in the quantum region along the reaction pathway to account for the hydrogen bonding and dipole moments.