Combined multi-level quantum mechanics theories and molecular mechanics study of water-induced transition state of OH−+CO2 reaction in aqueous solution
Li Chen, Niu Meixing, Liu Peng, Li Yongfang, Wang Dunyou †
       

(color online) Comparison of the potentials of mean force calculated theoretically at DFT/MM and CCSD(T)/MM levels, as well as the solvent contribution and internal energies for the reaction, , along the NEB reaction pathway using the reactant state (bead 1) as a zero reference point.