Table 1. Binding (Eb) and Interaction Energies (Eint) for Binary Complexes at Various Computational Levels, in kcal mol–1.
|
Eba |
Einta |
||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| complex | binding mode | L1 | L2 | L3 | L4 | L12 | L34 | L1 | L2 | L3 | L4 | L12 | L34 |
| 7 (1 + H2O) | TB | –2.57 | –2.69 | –3.37 | –2.14 | 0.12 | –1.23 | –2.67 | –2.80 | –3.93 | –2.60 | 0.13 | –1.33 |
| 8 (1 + H2O) | HB | –2.98 | –3.03 | –3.49 | –3.01 | 0.05 | –0.47 | –3.05 | –3.15 | –3.56 | –3.08 | 0.10 | –0.48 |
| 9 (1 + HCl) | TB | –0.72 | –0.75 | –0.95 | –0.72 | 0.03 | –0.23 | –0.73 | –0.76 | –0.96 | –0.72 | 0.03 | –0.24 |
| 10 (1 + HCl) | HB | –4.11 | –3.53 | –4.61 | –3.51 | –0.58 | –1.10 | –4.34 | –3.91 | –4.87 | –3.67 | –0.43 | –1.20 |
| 11 (2 + H2O) | TB | –2.07 | –2.33 | –3.08 | –2.06 | 0.26 | –1.03 | –4.03 | –3.73 | –7.82 | –5.49 | –0.30 | –2.33 |
| 12 (2 + H2O) | HB | –1.87 | –1.91 | –2.29 | –1.89 | 0.04 | –0.40 | –1.90 | –2.04 | –2.33 | –2.05 | 0.14 | –0.28 |
| 13 (2 + HCl) | TB | –0.82 | –0.88 | –0.99 | –0.87 | 0.06 | –0.12 | –0.85 | –0.82 | –1.03 | –0.76 | –0.03 | –0.27 |
| 14 (2 + HCl) | HB | –2.76 | –2.31 | –3.22 | –2.28 | –0.45 | –0.93 | –2.88 | –2.61 | –3.35 | –2.51 | –0.27 | –0.84 |
| 15 (3 + H2O) | type-A TB | –2.75 | –4.10 | –6.08 | –4.34 | 1.35 | –1.75 | –19.43 | –21.47 | –22.84 | –20.94 | 2.04 | –1.90 |
| 16 (3 + H2O) | type-B TB | –1.96 | –1.61 | –2.16 | –1.97 | –0.35 | –0.19 | –3.03 | –2.49 | –2.79 | –2.07 | –0.54 | –0.72 |
| 17 (3 + H2O) | type-A HB | –1.79 | –1.85 | –2.15 | –1.76 | 0.06 | –0.40 | –1.82 | –1.97 | –2.20 | –1.89 | 0.15 | –0.31 |
| 18 (3 + H2O) | type-B HB | –1.65 | –1.71 | –2.12 | –1.69 | 0.06 | –0.43 | –1.69 | –1.82 | –2.16 | –1.80 | 0.13 | –0.36 |
| 19 (3 + HCl) | type-A TB | –0.91 | –0.94 | –1.08 | –0.89 | 0.03 | –0.18 | –0.94 | –0.91 | –1.12 | –0.79 | –0.03 | –0.33 |
| 20 (3 + HCl) | type-B TB | –0.86 | –0.88 | –0.97 | –0.81 | 0.02 | –0.16 | –0.89 | –0.86 | –1.00 | –0.71 | –0.03 | –0.29 |
| 21 (3 + HCl) | type-A HB | –2.69 | –2.23 | –3.11 | –2.15 | –0.46 | –0.96 | –2.81 | –2.52 | –3.24 | –2.34 | –0.29 | –0.90 |
| 22 (3 + HCl) | type-B HB | –2.53 | –2.09 | –3.04 | –2.07 | –0.44 | –0.97 | –2.64 | –2.36 | –3.16 | –2.22 | –0.28 | –0.94 |
| 23 (4 + H2O) | type-A TB | –8.90 | –10.20 | –12.71 | –10.43 | 1.30 | –2.28 | –26.89 | –28.83 | –31.13 | –28.47 | 1.94 | –2.66 |
| 24 (4 + H2O) | type-B TB | –3.82 | –3.09 | –4.51 | –3.05 | –0.73 | –1.45 | –12.89 | –13.35 | –14.38 | –13.21 | 0.46 | –1.17 |
| 25 (4 + H2O) | type-C TB | –5.72 | –5.11 | –6.49 | –5.05 | –0.61 | –1.44 | –12.33 | –12.40 | –13.60 | –11.65 | 0.07 | –1.95 |
| 26 (4 + H2O) | type-B HB | –1.64 | –1.56 | –1.91 | –1.52 | –0.08 | –0.39 | –1.70 | –1.69 | –1.95 | –1.57 | –0.01 | –0.38 |
| 27 (4 + HCl) | type-A TB | –0.98 | –1.04 | –1.27 | –0.96 | 0.06 | –0.31 | –1.01 | –1.01 | –1.31 | –0.88 | 0.00 | –0.43 |
| 28 (4 + HCl) | type-B TB | –1.35 | –1.34 | –1.56 | –1.26 | –0.01 | –0.31 | –1.40 | –1.37 | –1.64 | –1.17 | –0.03 | –0.47 |
| 29 (4 + HCl) | type-C TB | –0.55 | –0.62 | –0.73 | –0.53 | 0.07 | –0.20 | –0.58 | –0.69 | –0.77 | –0.56 | 0.11 | –0.21 |
| 30 (4 + HCl) | type-A HB | –2.75 | –2.11 | –3.11 | –2.07 | –0.64 | –1.04 | –2.89 | –2.43 | –3.26 | –2.24 | –0.46 | –1.02 |
| 31 (4 + HCl) | type-B HB | –2.19 | –1.79 | –2.63 | –1.71 | –0.40 | –0.93 | –2.29 | –2.03 | –2.73 | –1.84 | –0.26 | –0.89 |
| 32 (4 + HCl) | DB | –1.27 | –1.48 | –1.71 | –1.42 | 0.21 | –0.29 | –1.41 | –1.56 | –1.82 | –1.42 | 0.15 | –0.40 |
| 33 (5 + H2O) | type-A TB | –18.33 | –19.39 | –22.23 | –19.47 | 1.05 | –2.76 | –31.52 | –33.84 | –36.90 | –34.13 | 2.32 | –2.77 |
| 34 (5 + H2O) | type-B TB | –4.74 | –4.35 | –4.83 | –4.19 | –0.39 | –0.64 | –10.76 | –11.22 | –11.48 | –10.51 | 0.46 | –0.97 |
| 35 (5 + H2O) | type-C TB | –6.28 | –5.94 | –6.62 | –5.78 | –0.34 | –0.84 | –10.74 | –11.02 | –11.43 | –9.97 | 0.28 | –1.46 |
| 36 (5 + HCl) | type-A TB | –1.43 | –1.37 | –1.90 | –1.16 | –0.06 | –0.74 | –1.51 | –1.42 | –2.03 | –1.15 | –0.09 | –0.88 |
| 37 (5 + HCl) | type-A TB | –1.27 | –1.32 | –1.65 | –1.11 | 0.05 | –0.53 | –1.32 | –1.34 | –1.72 | –1.06 | 0.02 | –0.66 |
| 38 (5 + HCl) | type-B TB | –1.58 | –1.60 | –1.86 | –1.48 | 0.01 | –0.37 | –1.71 | –1.73 | –1.99 | –1.43 | 0.02 | –0.56 |
| 39 (5 + HCl) | type-C TB | –0.64 | –0.75 | –0.85 | –0.57 | 0.11 | –0.28 | –0.76 | –0.91 | –1.06 | –0.69 | 0.15 | –0.37 |
| 40 (5 + HCl) | type-A HB | –2.77 | –2.20 | –3.11 | –2.12 | –0.57 | –0.99 | –2.97 | –2.56 | –3.29 | –2.28 | –0.41 | –1.01 |
| 41 (5 + HCl) | type-B HB | –1.72 | –1.49 | –2.01 | –1.17 | –0.23 | –0.84 | –1.82 | –1.68 | –2.08 | –1.27 | –0.14 | –0.81 |
| 42 (5 + HCl) | DB | –1.54 | –1.64 | –2.00 | –1.56 | 0.10 | –0.45 | –1.81 | –1.89 | –2.24 | –1.69 | 0.08 | –0.55 |
a
L1: MP2/aug-cc-pVDZ; L2: CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVDZ; L3: MP2/aug-cc-pVTZ; L4: CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVTZ; L12: the difference between L1 and L2 levels; L134: The difference between L3 and L4 levels.