Table 3. Comparison of the theoretical and experimentally determined BDFEs.
| BDFE (kcal mol−1) | TiV5O6 | V6O71− |
|---|---|---|
| VIV–OH | 60.2 | 59.1 |
| VIII–OH2 | 71.2 | 70.2 |
| Avg.calc | 65.7 | 64.7 |
| Avg.exp25,33 | 60.1 | 59.9 |
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