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. 2018 Oct 5;3(10):12688–12702. doi: 10.1021/acsomega.8b01523

Table 2. Stabilization Energies (ΔEBSSE in kcal/mol) of Azole–Water and Azole–HP Complexes at wB97XD/aug-cc-pVDZ (L1), MP2/aug-cc-pVDZ (L2), and MP2/aug-cc-pVTZ (L3) Levels.

azole–water
 azole–HP
    ΔEBSSE (−ve)
   ΔEBSSE (−ve)
categories complexes L1 L2 L3 complexes L1 L2 L3
I PYR-WI 5.31 5.04 5.36 PYR-HPI 4.86 4.61 4.80
DAZ12-WI 5.34 5.44 5.65 DAZ12-HP1 5.36 5.18 5.38
DAZ13-WI 6.16 5.83 5.98 DAZ13-HPI 5.29 5.37 5.58
TAZ123-WI 7.48 6.68 7.46 TAZ123-HPI 6.17 6.39 6.41
TAZ124-WI 7.21 6.74 7.13 TAZ124-HPI 6.04 6.20 6.17
TTAZ-WI 8.62 8.20 8.63 TTAZ-HPI 7.60 7.37 7.61
PTAZ-WI 9.88 9.42 9.93        
II DAZ13-WII 7.86 7.05 7.78        
TAZ123-WII 6.69 6.14 6.65        
TAZ124-WII 7.00 6.17 6.69        
TTAZ-WII 5.18 4.73 4.89 TTAZ-HPII 6.50 6.17 6.56
PTAZ-WII 3.96 3.50 3.83 PTAZ-HPII 5.12 4.66 4.86
PTAZ-WII′ 2.83 3.03 3.34        
III DAZ12-WIII 8.50 8.16 8.81 DAZ12-HPIII 11.83 11.16 12.06
TAZ123-WIII 8.43 8.38 8.99 TAZ123-HPIII 11.24 10.86 11.71
TAZ124-WIII 8.22 7.92 8.54 TAZ124-HPIII 11.13 10.69 11.09
TTAZ-WIII 8.49 8.42 8.97 TTAZ-HPIII 10.40 9.99 10.79
        PTAZ-HPIII 9.33 9.06 9.80
IV         DAZ13-HPIV 10.77 10.42 10.54
        TAZ123-HPIV 9.26 8.66 9.35
        TAZ124-HPIV 9.37 8.74 9.45
TTAZ-WIV 5.22 6.08 6.58 TTAZ-HPIV 9.08 8.23 8.89
V PYR-WV′ 0.78 0.58 0.69        
DAZ13-WV 1.73 1.48 1.64        
TAZ123-WV 1.78 1.69 1.95