TABLE II.

The reaction coordinate R_H for the reactant and product, the relative energy of product with respect to the reactant (for each cutoff, the reactant is taken as zero), and the reaction barrier (the energy difference between TS and its corresponding reactant) at cutoffs 17 Å–30 Å by QM/MM-LREC.

Cutoff (Å)	RH (reactant, Å)	RH (product, Å)	Relative energy of product (kcal/mol)	Reaction barrier (kcal/mol)
17	−1.74	1.76	−5.0	18.1
18	−1.73	1.74	−2.7	19.2
19	−1.73	1.83	−5.0	16.9
20	−1.76	1.78	−2.8	18.5
21	−1.76	1.78	−2.5	18.7
22	−1.76	1.78	−2.9	18.5
23	−1.76	1.86	−4.1	18.4
24	−1.76	1.79	−3.2	18.4
25	−1.77	1.78	−2.8	18.4
26	−1.77	1.83	−4.3	18.3
27	−1.77	1.78	−3.0	18.4
28	−1.77	1.78	−3.2	18.4
29	−1.77	1.79	−3.2	18.4
30	−1.77	1.79	−3.3	18.6