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Predicted and experimental carboxyl-13C and 17O isotropic chemical shifts for benzoic acid.
| Functional | 13C Fragment | 13C Cluster/Fragment | 13C GIPAW | 17O Fragment | 17O Cluster/Fragment | 17O GIPAW |
|---|---|---|---|---|---|---|
| OPBE | 175.5 | 175.3 | 215.2,233.4 | 216.4,238.8 | ||
| PBE | 175.3 | 175.1 | 173.8 | 211.2,229.6 | 213.1,235.8 | 211.6,237.8 |
| TPSS | 176.7 | 176.5 | 212.9,231.3 | 214.5,237.2 | ||
| TPSSh | 176.7 | 176.5 | 213.0,231.6 | 214.6,237.3 | ||
| PBE0 | 175.4 | 175.2 | 212.0,231.0 | 213.7,236.5 | ||
| B3LYP | 175.7 | 175.4 | 210.8,229.7 | 212.8,235.7 | ||
| Experiment | 173–174a | 230b |
