Table 3.
Error in predicted isotropic shift (ppm).
| Theory | RMSDisoa | Maxb | Carbohydrates | Aromatic | ||
|---|---|---|---|---|---|---|
| RMSDisoa | Maxb | RMSDisoa | Maxb | |||
| B3LYP∕6-31G(d) | 6.5 | 14.4 | 4.1 | 14.4 | 9.5 | 12.7 |
| PBE∕6-31G(d) | 7.5 | 15.4 | 3.5 | 13.5 | 11.8 | 15.4 |
| PBE1∕6-31G(d) | 9.9 | 18.0 | 8.2 | 18.0 | 12.5 | 15.8 |
| PBE1∕6-311G(d,p) | 3.4 | 10.8 | 3.6 | 10.8 | 3.1 | 5.6 |
| KT3∕6-31G(d) | 12.9 | 23.6 | 6.1 | 15.8 | 20.4 | 23.6 |
| KT3∕6-311G(d,p) | 6.7 | 12.9 | 3.3 | 12.5 | 10.5 | 12.9 |
| GIPAW PBE∕Finec | 16.9 | 21.5 | 17.7 | 21.5 | 15.5 | 18.7 |
| GIPAW PBE∕Finec d, d | 19.0 | 25.4 | 20.2 | 25.4 | 16.8 | 20.2 |
a
The RMSD is reported in ppm.
b
The absolute value of the maximum difference reported in ppm.
c
See text for definition of Fine settings.
d
Geometry optimization performed on neutron diffraction atomic coordinates. Unit cell parameters held constant.