reactant system (TMA+MA, intermediate 76 in the reaction network), the only elementary reaction found with meta-MD is the attack of TMA on the β-carbon (resulting in intermediate 77), which is indeed the first step of the MBH reaction. From this point we observe four different reaction paths, all involving a nucleophilic attack of the enolate anion. Attack at the carbonyl carbon of pNBA results in the second intermediate of the MBH reaction (intermediate 166). For the additional three elementary reactions originating at intermediate 77, the enolate anion attacks at either a benzene carbon ortho to the nitro group (intermediate 216) or at an oxygen of the nitro group (intermediate 150 and intermediate 176). The third step of the MBH reaction is found as a proton-transfer reaction from intermediate 166 (generating intermediate 446) and from here on, the only reaction found by the meta-MD approach is the final step of the MBH reaction to form the product (intermediate).