TABLE III.
Non-bond parameters, geometric separation, and interaction energy between DMP and TMA. RP–N denotes the separation distance between the two molecules measured between the phosphorus of DMP and the nitrogen of TMA. FQ denotes the original CHEQ force field parameters and interactions
| O2L-NTL Mod | ε (kcal/mol) | Rmin (Å) | RP–N (Å) | Einteraction (kcal/mol) |
|---|---|---|---|---|
| MP2/631++g(2d,p) | – | – | 4.17 | −95.4934 |
| FQ | −0.114 | 3.78 | 4.02803 | −102.3194 |
| 1 | −0.114 | 4.80 | 4.20456 | −97.2246 |
| 2 | −0.114 | 4.75 | 4.18488 | −97.7777 |
| 3 | −0.114 | 4.70 | 4.16802 | −98.2965 |
| 4 | −0.114 | 4.60 | 4.13874 | −99.2225 |