Table 1. Interaction Energies with Counterpoise Correction and Basis Set Superposition Error (BSSE) for Two Specific Water Molecules (WG and W5) in the Binding Site of 1FTJ-Glu System at Four Different Levels of Theory.
| MPWB1K/gena |
MPWB1K/6-31 g* |
MPWB1K/6-31 g** |
B3LYP/6-31 g** |
|||||
|---|---|---|---|---|---|---|---|---|
| water | ΔECP (kcal mol–1) | BSSE | ΔECP (kcal mol–1) | BSSE | ΔECP (kcal mol–1) | BSSE | ΔECP (kcal mol–1) | BSSE |
| WG | –14.81 | 8.39 | –15.71 | 7.70 | –15.91 | 7.61 | –12.29 | 9.26 |
| W5 | –12.76 | 7.72 | –13.68 | 7.22 | –13.89 | 7.16 | –9.49 | 8.74 |
a
gen refers to the locally dense basis set (LDBS) approach.