Table 1. Binding Enthalpies (kcal/mol) and Associated Uncertainties from Experiment21,33,34 and Computation with Water Models TIP3P and TIP4P-Ew, As Noted.
| guest | ΔH (expt) | ΔH (calc,TIP3P) | ΔH (calc,TIP4P-Ew) |
|---|---|---|---|
| A1 | –19.0 ± 0.2 | –24.9 ± 0.2 | –25.4 ± 0.2 |
| A2 | –19.3 ± 0.2 | –22.7 ± 0.2 | –24.6 ± 0.2 |
| B2 | –15.8 ± 0.1 | –21.9 ± 0.2 | –23.9 ± 0.2 |
| B5 | –15.6 ± 0.2 | –18.3 ± 0.2 | –23.5 ± 0.2 |
| B11 | –16.3 ± 0.2 | –17.8 ± 0.2 | –24.3 ± 0.3 |
| G8 | –8.5 ± 0.3 | –6.2 ± 0.2 | –11.4 ± 0.2 |
| G9 | –3.8 ± 0.1 | –11.6 ± 0.2 | –17.4 ± 0.2 |
| MVN/Tris | –3.4 ± 0.2 | –2.1 ± 0.2 | –4.7 ± 0.2 |