Table 2. Hydration Free Energies from Experiment and Computed from DFT or MD/FEP Simulations Using the SFE2 Approacha.
| compound | hydration model | ΔGhyd*calcd (kJ/mol) | ΔGhyd*expt (kJ/mol) |
|---|---|---|---|
| succinic acid | PBE/6-311++G(2d,p)/SMD | –49.33 | –61.08 |
| PBE0/6-311++G(2d,p)/SMD | –52.78 | ||
| PBE0-DH/6-311++G(2d,p)/SMD | –56.23 | ||
| GAFF/AM1-BCC, SPC/E | –57.47 | ||
| coronene | PBE/6-311++G(2d,p)/SMD | –18.68 | –38.40 |
| PBE0/6-311++G(2d,p)/SMD | –23.01 | ||
| PBE0-DH/6-311++G(2d,p)/SMD | –26.32 | ||
| GAFF/AM1-BCC, SPC/E | –40.00 | ||
| desloratadine | PBE/6-311++G(2d,p)/SMD | –45.11 | |
| PBE0/6-311++G(2d,p)/SMD | –48.08 | ||
| PBE0-DH/6-311++G(2d,p)/SMD | –50.38 | ||
| GAFF/AM1–BCC, SPC/E | –44.93 |
a
The experimental ΔGhyd*expt is given where available.29 While we do not have a true experimental hydration free energy for coronene, we can infer its value if we assume that the experimental log S0 and ΔHsub values24,28 and the computed TΔSsub° are correct. Rearranging eq 3 then leads to a back-calculated pseudo-experimental ΔGhyd of −38.40 kJ/mol.