. Author manuscript; available in PMC: 2013 May 12.

Published in final edited form as: J Am Chem Soc. 2008 Oct 8;130(44):10.1021/ja801202j. doi: 10.1021/ja801202j

Table III.

Component energy contribution to the reaction barrier (in kcal/mol). ΔE₁, ΔE_QM/MM,ESP, and ΔE_QM/MM,vdW are the difference of QM internal energy, QM/MM electrostatic energy, and QM/MM van der Waals energy, respectively. The energy difference is defined as E_TS – E_RS.

Energy component	ΔE₁	ΔE_QM/MM,ESP	ΔE_QM/MM,vdW
	22.62	−9.07	2.65