. 2019 Apr 10;7:200. doi: 10.3389/fchem.2019.00200

Table 3.

Potential energy barriers (ΔV^≠) for the hydrolysis (H) and transglycosylation processes (T_I and T_II, corresponding to the two different frames studied) along with the corresponding reaction energies (ΔV_R) with the two QM/MM partitions and at the different QM levels employed.

	PBE0/SVP^a		PBE0/TZVP//PBE0/SVP^a		PBE0/TZVP^a		PBE0/TZVP^b
	ΔV^≠	ΔV_R	ΔV^≠	ΔV_R	ΔV^≠	ΔV_R	ΔV^≠	ΔV_R
H	25.4	−16.7	22.7	−17.8	24.6	−15.8	18.3	−17.4
T_I	23.3	−9.7	23.4	−8.5	25.6	−8.3	19.5	−12.5
T_II	24.5	−8.9	23.6	−4.6	27.9	−5.8	20.9	−4.0

QM(small)/MM.

QM(large)/MM.

All energies are given in kcal/mol.