Table 5. MEP Parameters V_max, V′_min, and ΔV_min (in kcal/mol) in Azole–Water and Azole–HP at MP2/aug-cc-pVTZ Level.

	azole–water				azole–HP
categories	complexes	Vmax	V′min	ΔVmin	complexes	Vmax	V′min	ΔVmin
I	PYR-WI	7.89	–54.80	–2.01	PYR-HPI	7.09	–54.18	–1.39
	DAZ12-WI	8.96	–40.22	–3.98	DAZ12-HP1	8.15	–40.60	–4.36
	DAZ13-WI	16.03	–47.40	–5.01	DAZ13-HPI	15.82	–48.31	–5.92
	TAZ123-WI	19.52	–46.60	–6.28	TAZ123-HPI	18.73	–47.30	–6.98
	TAZ124-WI	17.63	–40.48	–5.03	TAZ124-HPI	16.32	–41.56	–6.11
	TTAZ-WI	26.32	–40.79	–7.10	TTAZ-HPI	25.89	–41.97	–8.28
	PTAZ-WI	35.66	–33.99	–6.36
II	DAZ13-WII	64.28	–20.77	+21.62
	TAZ123-WII	69.56	–22.73	+17.59
	TAZ124-WII	68.03	–17.06	+18.39
	TTAZ-WII	77.63	–14.90	+18.79	TTAZ-HPII	78.92	–11.29	+22.40
	PTAZ-WII	82.16	–19.35	+8.28	PTAZ-HPII	84.15	–24.26	+3.37
	PTAZ-WII′	80.15	–25.43	+2.20
III	DAZ12-WIII	37.63	–25.63	+10.61	DAZ12-HPIII	39.54	–19.39	+16.85
	TAZ123-WIII	43.69	–39.84	+0.48	TAZ123-HPIII	47.62	–38.24	+2.08
	TAZ124-WIII	44.17	–34.42	+1.03	TAZ124-HPIII	46.86	–34.95	+0.50
	TTAZ-WIII	49.18	–32.68	+1.01	TTAZ-HPIII	56.12	–32.92	+0.77
					PTAZ-HPIII	59.32	–26.95	+0.68
IV					DAZ13-HPIV	63.54	–20.40	+21.99
					TAZ123-HPIV	67.20	–12.39	+27.93
					TAZ124-HPIV	64.29	–13.98	+21.47
	TTAZ-WIV	72.89	–31.82	+1.87	TTAZ-HPIV	76.28	–32.63	+1.06
V	PYR-WV	63.05	–49.63	–3.16
	DAZ13-WV	66.89	–43.82	–1.43
	TAZ123-WV	67.21	–41.92	–1.60