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Linear regression parameters for the 17O test set with compound 2 included. Errors in the predicted shieldings for compound 2 using the linear regression parameters from the expanded test set.
| Functional | Slope | Intercept | Error |
|---|---|---|---|
| OPBE | −1.0794 | 276.42 | 22.0 |
| PBE | −1.0765 | 261.05 | 22.9 |
| TPSS | −1.1316 | 275.55 | 10.9 |
| TPSSh | −1.1052 | 277.63 | 7.7 |
| PBE0 | −1.0250 | 269.02 | 13.7 |
| B3LYP | −1.0319 | 263.27 | 12.8 |
| PBE (GIPAW) | −0.9934 | 247.48 | 26.7 |
