Table 4. RMS Errors in the Predicted 15N Isotropic Shieldings for Phenobarbital.
| method | RMSE (ppm) |
|---|---|
| GIPAW PBE | 9.5 |
| Fragment PBE | 8.8 |
| Fragment PBE0 | 5.5 |
| Cluster PBE0 | 5.8 |
| Cluster/Fragment PBE0 | 5.9 |
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