Table 3
(continued)
HF/6-31G(d,p) results
DFT/B3LYP/6-31+G(d,p) results
Adduct
Relative energy
(kcal/mol)
Interaction energy
(kcal/mol)
Adduct
Relative energy
(kcal/mol)
Interaction energy
(kcal/mol)
3-w-ξ-γτ-1aq-H16
15.167
−8.338
1-s-r-u-αδ-1aq-H15
17.161
−8.936
3-d-w-η-τ-1aq-O8-O23
15.354
−7.793
3-d-w-u-η-τ-1aq-O8-O23
17.971
−7.504
3-d-w-η-τ-1aq-O26-H16
16.297
−6.850
1-s-r-u-δ-1aq-O8-O26
18.197
−6.378
1-d-w-η-1aq-O8-H27
17.040
−12.144
3-d-w-ξ-τ-1aq-O8-O23
18.246
−7.558
1-d-w-η-1aq-O14-H27
20.485
−8.699
3-w-ξ-γτ-1aq-O12-O14
19.408
−7.010
1-r-ξ-βδ-1aq-O12-O14
20.620
−7.202
1-d-w-η-1aq-O23-H16
19.972
−9.698
Adducts of Arzanol with Explicit Water Molecules …
295