Table 3. Experimental copper spin up (q↑) and spin down (q↓) electron populations (in electrons) integrated over Bader atomic basins.
| q↑ (e) | q↓ (e) | Δq (e) | |
|---|---|---|---|
| Experimental | 14.55 | 13.81 | 0.74 |
| Theoretical | 14.29 | 13.66 | 0.63 |
| q↑ (e) | q↓ (e) | Δq (e) | |
|---|---|---|---|
| Experimental | 14.55 | 13.81 | 0.74 |
| Theoretical | 14.29 | 13.66 | 0.63 |