Table 4. Computed Physics-Based Log S0 Values Derived from Hydration Free Energy Results Obtained by PBE/6-311++G(2d,p)/SMD, PBE0/6-311++G(2d,p)/SMD, and PBE0-DH/6-311++G(2d,p)/SMD Calculations and MD/FEP Simulations.
| compound | sublimation model | hydration model | log S0calcd | log S0expt | error |
|---|---|---|---|---|---|
| succinic acid | PBE/6-311++G(2d,p)/PCM | PBE/6-311++G(2d,p)/SMD | –1.78 | –0.22 | 1.56 |
| PBE0/6-311++G(2d,p)/SMD | –1.17 | 0.95 | |||
| PBE0-DH/6-311++G(2d,p)/SMD | –0.57 | 0.35 | |||
| GAFF/AM1-BCC, SPC/E | –0.35 | 0.13 | |||
| extra trees | 0.05 | –0.27 | |||
| coronene | PBE/6-311++G(2d,p)/PCM | PBE/6-311++G(2d,p)/SMD | –11.97 | –9.33 | 2.64 |
| PBE0/6-311++G(2d,p)/SMD | –11.21 | 1.88 | |||
| PBE0-DH/6-311++G(2d,p)/SMD | –10.63 | 1.30 | |||
| GAFF/AM1-BCC, SPC/E | –8.23 | –1.10 | |||
| extra trees | –8.05 | –1.28 | |||
| desloratadine | PBE/6-311++G(2d,p)/PCM | PBE/6-311++G(2d,p)/SMD | –3.96 | –3.42 | 0.54 |
| PBE0/6-311++G(2d,p)/SMD | –3.44 | 0.02 | |||
| PBE0-DH/6-311++G(2d,p)/SMD | –3.03 | –0.39 | |||
| GAFF/AM1-BCC, SPC/E | –3.99 | 0.57 | |||
| extra trees | –4.30 | 0.88 | |||