Table 2.
VdW types and parameters (σ and ε) for H, C, N, O, P, S, F, Cl, and Br. Reduction factors for all Hs are 0.93, and are 1.00 for other molecules. Delta and gamma are 0.273 and 0.025, respectively. N represents for vdW type index.
| N | vdW type |
σ (Å) |
ε (kcal/mol) |
N | vdW type |
σ (Å) |
ε (kcal/mol) |
|---|---|---|---|---|---|---|---|
| 1 | H (nonpolar) |
3.50 9 |
0.005 | 15 | N (sp2) |
3.81 6 |
0.109 |
| 2 | H (nonpolar, Alkane) |
3.47 5 |
0.005 | 16 | N (aromatic) |
3.69 1 |
0.131 |
| 3 | H (polar, NH/N aromatic) |
3.45 0 |
0.002 | 17 | O (sp3, hydroxyl, water) |
3.57 1 |
0.078 |
| 4 | H (polar, OH) |
3.54 1 |
0.002 | 18 | O (sp2, carbonyl) |
3.69 0 |
0.077 |
| 5 | H (polar, SH) |
3.55 0 |
0.005 | 19 | O (O− in AcO−) |
3.69 5 |
0.097 |
| 6 | H (aromatic, CH) |
3.38 5 |
0.003 | 20 | O (O− in HPO42−) |
3.69 3 |
0.097 |
| 7 | C (sp3) |
3.83 9 |
0.036 | 21 | O (O− in H2 PO4−) |
3.69 1 |
0.085 |
| 8 | C (sp3, Alkane) |
3.81 6 |
0.012 | 22 | O (O in H3 PO4) |
3.55 0 |
0.068 |
| 9 | C (sp2, Ethene) |
4.39 3 |
0.038 | 23 | P (phosphate) |
4.85 6 |
0.039 |
| 10 | C (sp2, C=O) |
4.12 9 |
0.012 | 24 | S (sulfide, R−SH) |
4.54 1 |
0.156 |
| 11 | C (sp) |
4.25 5 |
0.046 | 25 | S (sulfur IV, DMSO) |
4.41 3 |
0.130 |
| 12 | C (aromatic, C-C) |
4.42 0 |
0.025 | 26 | F (organofluorine) |
3.55 1 |
0.050 |
| 13 | C (aromatic, C-X) |
4.22 1 |
0.034 | 27 | Cl (organochloride) |
4.42 1 |
0.124 |
| 14 | N (sp3) |
3.75 3 |
0.141 | 28 | Br (organobromine) |
4.65 5 |
0.178 |