TABLE III.
Model C6 parameters.
| London | Damped | ||
|---|---|---|---|
| Atom | dispersion C6 | dispersion C6 | |
| Element | class | (Å6 kcal/mol) | (Å6 kcal/mol) |
| Hydrogen (H) | Non-polar | 3.4118 | 6.3960 |
| Aromatic | 4.7993 | 5.7678 | |
| Polar, water | 0.9114 | 5.1133 | |
| Carbon (C) | sp3 | 28.5333 | 18.1732 |
| Aromatic | 23.2125 | 23.3605 | |
| sp2 | 26.1301 | 23.0103 | |
| Nitrogen (N) | sp3 | 33.6562 | 21.4927 |
| Aromatic | 18.2114 | 19.7421 | |
| sp2 | 30.6586 | 19.4543 | |
| Oxygen (O) | sp3, hydroxyl, water | 25.5861 | 15.1656 |
| Aromatic | 25.2794 | 14.8569 | |
| sp2, carbonyl | 23.1181 | 18.4344 | |
| Phosphorous (P) | Phosphate | 46.4113 | 44.8658 |
| Sulfur (S) | Sulfide | 62.1844 | 52.8970 |
| Sulfur IV | 39.0781 | 59.2558 | |
| Fluorine (F) | Organofluoride | 15.0568 | 13.6549 |
| Chlorine (Cl) | Organochloride | 44.4420 | 45.7799 |
| Bromine (Br) | Organobromide | 59.9587 | 62.0655 |