Table 3. Minimum value (
) and maximum value (
) of the ESP (e Å−1).
Minimum and maximum values have been determined for the ESP given on a grid of mesh 0.035 Å for the molecular and of mesh 0.05 Å for the cluster ESP.
| Density |
|
|
|---|---|---|
| Molecule | −0.26100 | 520.37 |
| 27 unit cells | −0.08775 | 534.55 |
| AH(20) | −0.51618 | 46.40 |
| AH(100) | −0.52298 | 35.07 |
| AH(298) | −0.52243 | 19.11 |
| MP(20) | −0.51950 | 46.33 |
| MP(100) | −0.52528 | 35.11 |
| MP(298) | −0.52470 | 19.15 |
| IAM(20) | −0.49189 | 45.17 |
| INV(20) | −0.46899 | 45.57 |
| MEMAH(20) | −0.91762 | 46.44 |
| MEMAH(100) | −0.83758 | 35.31 |
| MEMAH(298) | −0.91645 | 19.50 |
| MEMP(20) | −0.92624 | 46.40 |
| MEMP(20)sn | −0.92119 | 46.46 |
| MIAM(20) | −0.95602 | 44.95 |
| MIAM(20)sn | −0.95521 | 47.06 |
| MINV(20) | −0.94533 | 45.62 |