Table 4. Average Hirshfeld, Voronoi Deformation Density (VDD) Charges, and Average Mulliken, Multipole Derived Charges (MDC_q) Spin Density on the B3LYP with COSMO-Optimized Structures of [AmO2(H2O)n]2+/1+ (n = 1–5) from the PBE/TZ2P Calculations.
| |
[AmO2(H2O)n]2+ |
[AmO2(H2O)n]1+ |
|||||||
|---|---|---|---|---|---|---|---|---|---|
| charge | spin density | charge | spin density | ||||||
| n | Hirshfeld | VDD | Mulliken | MDC_q | Hirshfeld | VDD | Mulliken | MDC_q | |
| 0 | Oyl | –0.03 | 0.22 | –0.22 | –0.23 | –0.26 | –0.08 | –0.23 | –0.28 |
| Am | 2.06 | 1.55 | 3.44 | 3.46 | 1.52 | 1.17 | 4.46 | 4.57 | |
| 1 | Oyl | –0.09 | 0.09 | –0.21 | –0.22 | –0.30 | –0.18 | –0.23 | –0.29 |
| Ow | –0.15 | –0.15 | –0.01 | –0.09 | –0.20 | –0.15 | –0.01 | –0.09 | |
| Am | 1.77 | 1.27 | 3.43 | 3.48 | 1.32 | 0.96 | 4.46 | 4.61 | |
| 2 | Oyl | –0.13 | –0.02 | –0.20 | –0.22 | –0.33 | –0.28 | –0.22 | –0.30 |
| Ow | –0.16 | –0.16 | –0.01 | 0.01 | –0.20 | –0.16 | 0.00 | 0.02 | |
| Am | 1.53 | 1.04 | 3.42 | 3.46 | 1.14 | 0.79 | 4.46 | 4.61 | |
| 3 | Oyl | –0.17 | –0.13 | –0.19 | –0.15 | –0.35 | –0.35 | –0.22 | –0.06 |
| Ow | –0.18 | –0.16 | –0.01 | 0.01 | –0.20 | –0.15 | 0.00 | 0.10 | |
| Am | 1.31 | 0.81 | 3.41 | 3.20 | 0.98 | 0.59 | 4.45 | 3.69 | |
| 4 | Oyl | –0.19 | –0.19 | –0.19 | –0.09 | –0.37 | –0.40 | –0.21 | 0.00 |
| Ow | –0.19 | –0.18 | 0.00 | 0.07 | –0.21 | –0.18 | 0.00 | 0.07 | |
| Am | 1.18 | 0.75 | 3.39 | 2.94 | 0.89 | 0.54 | 4.41 | 3.52 | |
| 5 | Oyl | –0.21 | –0.20 | –0.19 | –0.01 | –0.38 | –0.41 | –0.23 | 0.00 |
| Ow | –0.20 | –0.20 | 0.00 | 0.04 | –0.21 | –0.19 | 0.00 | 0.06 | |
| Am | 1.11 | 0.74 | 3.39 | 2.68 | 0.82 | 0.52 | 4.45 | 3.51 | |