Table 6.
Performance by solute functional group. No. of solute: number of solute molecules. The ranges of compound sequence numbers as in Table 5 are also shown for the listed solute groups. RMSD and UAVG are in kcal/mol.
| Solute group | No. of solute | RMSD | UAVG |
|---|---|---|---|
| alkanes | 19(1 - 19) | 0.74 | 0.59 |
| alkenes | 20(20 - 39) | 0.78 | 0.68 |
| alkynes | 7(40 - 46) | 0.84 | 0.78 |
| aromatic hydrocarbons | 18(47 - 64) | 0.54 | 0.41 |
| fluorides | 19(65 - 83) | 0.89 | 0.74 |
| chlorides | 38(84 - 121) | 1.10 | 0.98 |
| bromides | 18(122 - 139) | 1.35 | 1.16 |
| alcohols | 45(140 - 184) | 1.07 | 0.90 |
| ethers | 19(185 - 203) | 1.44 | 1.25 |
| aldehydes | 15(204 - 218) | 1.44 | 1.33 |
| ketones | 17(219 - 235) | 1.59 | 1.52 |
| acids | 6(236 - 241) | 1.55 | 1.52 |
| esters | 29(242 - 270) | 1.10 | 1.00 |
| amines | 27(271 - 297) | 1.65 | 1.36 |
| amides | 23(298 - 320) | 1.43 | 1.10 |
| nitriles | 4(321 - 324) | 1.05 | 1.05 |
| nitro compounds | 6(325 - 330) | 2.24 | 2.15 |
| compounds with N in heterorings | 5(331 - 335) | 2.59 | 2.07 |
| compounds with S | 7(336 - 342) | 1.94 | 1.66 |
| compounds with P | 11(343 - 353) | 1.97 | 1.59 |