Table 2. Comparison of the Solvation Energies with GBSA, COSMO, and SMD solvation Models against the Experimental Solvation Energies (exptl.) for the Congeneric Set of Ligands.
| ligand | GBSA solvation energy | COSMO Solvation energy | SMD | exptl. |
|---|---|---|---|---|
| benzene | –2.18 | –2.01 | –0.4 | –0.9 |
| 2,3-benzofuran | –5.69 | –3.41 | –0.8 | |
| indene | –3.48 | –3.06 | –1.3 | |
| i-butyl benzene | –0.84 | –2.35 | 0.7 | –0.4 |
| indole | –7.54 | –6.49 | –4.4 | |
| n-butyl benzene | –0.74 | –2.47 | 0.4 | 0.2 |
| p-xylene | –1.44 | –2.89 | 0.2 | –0.8 |
| o-xylene | –1.59 | –2.92 | –0.1 | –0.9 |