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| Species | Isomer | Spin multiplicity | ΔE (eV) | EA (eV) | VDE (eV) |
|---|---|---|---|---|---|
| B3LYP/LANL2TZ | |||||
| VO2H− | A | 2 | 1.14 | 1.75 | 2.08 |
| 4 | 0.85 | 1.39 | 1.49 | ||
| B | 2 | 0.00 | 2.74 | 3.22 | |
| 4 | 2.55 | 2.10 | 2.43 | ||
| VO2H | A | 1 | 0.94 | ||
| 3 | 0.00 | ||||
| B | 1 | 0.15 | |||
| 3 | 2.21 | ||||
| BP86/LANL2TZ | |||||
| VO2H− | A | 2 | 1.14 | 1.99 | 2.13 |
| 4 | 0.85 | 1.33 | 1.49 | ||
| B | 2 | 0.00 | 2.33 | 2.62 | |
| 4 | 2.55 | 1.84 | 2.18 | ||
| VO2H | A | 1 | 0.94 | ||
| 3 | 0.00 | ||||
| B | 1 | 0.15 | |||
| 3 | 2.21 | ||||
