EFMO-RHF and FMO2-RHF results for chorismate mutase.

Reaction barriers of chorismate mutase calculated with different levels of theory. Rresdim is unitless. The reaction coordinates for the reactant, transition state and product are RR, RTS and RP, respectively and given in Å, barrier height of the transition state ETS−R and overall reaction energy EP−R in kcal/mol. Trel are relative timings to EFMO-RHF/6-31G(d) using the EFMO:S model with the fully minimized reaction coordinate on the trajectory subject to harmonic constraints. are for the entire path.