Table 1. Relative Energies (kJ/mol) of the 26 Structures, Calculated with TPSS and the BS7-235 State^a.

Structure	TPSS	TPSSh38
B33	0.0	19.4
B35	12.2	20.1
B53	4.2
B55	32.9	37.5
H2F	75.1	35.0
H2S	83.9
H6M	15.2	0.3
H6S	13.2	1.4
D26	13.3	37.3
T23	17.4	25.0
T25	46.2	33.0
T63	25.7	28.2
T65	37.2	35.3
N2352	35.5
N2353	25.1	0.0
N2552	46.2
N2553	33.6	14.1
N2332	58.1
N2335	53.5
N2532	72.7	68.7
N2535	63.7
N3252	79.6
N3253	72.6	48.4
N3552	76.7
N3553	70.5
C2	138.8

^aThe third column shows the corresponding results from the T&B article (relative QM/MM energies with His-195 protonated on NE2 from Table S2), obtained with TPSSh.³⁸.