Solvent effects and potential of mean force study of the SN2 reaction of CH3+CN− in water

Solvent effects and potential of mean force study of the S_N2 reaction of CH₃+CN⁻ in water

Li Chen, Liu Peng, Li Yongfang, Wang Dunyou^‡

(color online) Comparison of the potential of mean force calculated at DFT/MM levels of theory and the solvation contribution using the reactant state (point 1) as a reference.