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Predicted isotropic 17O chemical shifts (in ppm) for compound 2 using a two-body fragment method and scaling parameters reported in Table 1. The experimental shift is 717 ppm.
| Functional | Absolute Shielding | Scaled Shift | Error |
|---|---|---|---|
| OPBE | −428.6 | 770.1 | 53.1 |
| PBE | −444.9 | 771.6 | 54.6 |
| TPSS | −399.7 | 741.6 | 24.6 |
| TPSSh | −404.5 | 734.1 | 17.1 |
| PBE0 | −450.5 | 748.0 | 31.0 |
| B3LYP | −452.1 | 745.4 | 28.4 |
| GIPAW (PBE) | −499.6 | 781.0 | 64.0 |
