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Predicted 17O NMR Isotropic Shifts from Using the Best Approach
| Compound | Atom | δ pred | |Δδpred| a) | |Δδpred| % |
|---|---|---|---|---|
| 1 | O1 | 186 | 3 | 1.7% |
| O2 | 312 | 11 | 3.7% | |
| 2 | O1 | 180 | 5 | 3.0% |
| O2 | 315 | 14 | 4.3% | |
| 3 | O | 54 | 9 | 20.6% |
| 4 | O1 | 276 | 37 | 11.9% |
| O2 | 283 | 3 | 0.9% | |
| O3 | 257 | 7 | 2.7% | |
| O4 | 315 | 28 | 9.8% | |
| 5 | O1 | 275 | 5 | 1.9% |
| 6 | O | 732 | 15 | 2.0% |
| 7 | O | 351 | 21 | 5.7% |
| Average | 13 | 5.7% |
This is the absolute deviation from experiment.
