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

Reaction barriers of chorismate mutase calculated with different levels of theory. R_resdim is unitless. The reaction coordinates for the reactant, transition state and product are R_R, R_TS and R_P, respectively and given in Å, barrier height of the transition state E_TS−R and overall reaction energy E_P−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.