Table 6. Comparison of hydrogen atom ADPs obtained with aspherical atom model X-ray refinements in terms of rescaled overlapping index ηr, neutron diffraction experiments are used as a reference.
HAR (±) represents HAR with the crystal environment represented via point multipoles and HAR for the version without such representation.
| B3LYP method | Hartree–Fock method | ||||||
|---|---|---|---|---|---|---|---|
| G-31G(d,p) basis set | cc-pVTZ basis set | ||||||
| TAAM | THAM | THAM | HAR | HAR | THAM | HAR | |
| Hydrogen bonded to C | |||||||
| Carbamazepine | 15.4 | 10.2 | 9.3 | 8.8 | 8.7 | 11.7 | 11.5 |
| Gly-L-Ala | 12.4 | 12.3 | 11.3 | 12.4 | 11.5 | 13.8 | 14.3 |
| NAC·H2O | 24.0 | 19.3 | 19.3 | 17.1 | 17.0 | 19.3 | 17.8 |
| Xylitol | 16.6 | 12.7 | 12.4 | 13.7 | 13.4 | 13.3 | 16.2 |
| Hydrogen bonded to O or N | |||||||
| Carbamazepine | 21.9 | 19.4 | 20.9 | 20.1 | 17.3 | 19.71 | 16.7 |
| Gly-L-Ala | 16.1 | 13.1 | 14 | 13.2 | 10.9 | 15.7 | 13.4 |
| NAC·H2O | 36.1 | 29.0 | 31.1 | 28.9 | 23.7 | 29.9 | 25.9 |
| Urea | 11.0 | 10.0 | 11.0 | 12.3 | 7.5 | 15.1 | 9.7 |
| Xylitol | 23.8 | 19.0 | 22.4 | 22.9 | 16.6 | 21.5 | 15.5 |