Table 5. Average Mayer Bond Orders of [AmO2(H2O)n]2+/1+ (n = 1–5) from the PBE/TZ2P Calculations.
| [AmO2(H2O)n]2+ |
[AmO2(H2O)n]1+ |
|||||||
|---|---|---|---|---|---|---|---|---|
| Am–Oyl | Am–Ow | Am–Oyl | Am–Ow | |||||
| n | vacuum | COSMO | vacuum | COSMO | vacuum | COSMO | vacuum | COSMO |
| 0 | 2.12 | 2.12 | 1.99 | 2.00 | ||||
| 1 | 2.06 | 2.05 | 0.37 | 0.39 | 1.94 | 1.94 | 0.26 | 0.27 |
| 2 | 2.00 | 2.00 | 0.34 | 0.34 | 1.90 | 1.90 | 0.21 | 0.21 |
| 3 | 1.96 | 1.95 | 0.31 | 0.32 | 1.86 | 1.86 | 0.18 | 0.19 |
| 4 | 1.91 | 1.90 | 0.22 | 0.22 | 1.83 | 1.83 | 0.13 | 0.14 |
| 5 | 1.89 | 1.88 | 0.17 | 0.19 | 1.80 | 1.81 | 0.11 | 0.12 |