TABLE III.

Several key distances (the numbering of the atoms in Figure 2) for the stationary structures calculated by QM/MM-LREC (cutoff = 22 Å) and QM/MM-conventional (no cutoff).

	QM/MM-LREC			QM/MM-conventional (no cutoff)
Distance (Å)	Reactant	TS	Product	Reactant	TS	Product
d(O1-H1)	0.96	1.04	1.83	0.96	1.03	1.73
d(O4-H1)	1.84	1.42	0.95	1.85	1.44	0.96
d(O2-H2)	1.84	1.18	0.95	1.84	1.17	0.96
d(O3-H2)	0.96	1.22	1.94	0.96	1.23	1.82