Table 3.
The 13 largest REG values (by magnitude) where the electrostatic potential is split into its two energy contributions: monopolar/charge transfer (CT) and polarisation (PL).
| TERM | REG | R |
|---|---|---|
| VPL(C67, H100) | −6.1 | −0.95 |
| VCT(C58,O66) | −4.7 | −0.99 |
| VCT(O66, H101) | −4.2 | −0.69 |
| VPL(C35, H100) | −3.9 | −0.99 |
| VCT(C35, O36) | −3.4 | −0.99 |
| VCT(O66, H100) | −3.2 | −0.59 |
| VPL(C58, O67) | 3.4 | 0.92 |
| VPL(O66, H102) | 3.4 | 0.72 |
| VPL(O66, H115) | 3.7 | 0.74 |
| VPL(O66, H101) | 4.7 | 0.70 |
| VCT(C58, N59) | 5.2 | 0.86 |
| VCT(C58, O67) | 5.4 | 0.92 |
| VPL(O36, H100) | 6.9 | 0.97 |