Table 4. Comparison of R 1 and wR 2 agreement factors.
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 | |||||||
| Model | IAM | TAAM | THAM | THAM | HAR | HAR (±) | THAM | HAR (±) |
| R 1 | ||||||||
| Carbamazepine | 4.07 | 2.62 | 2.64 | 2.62 | 2.62 | 2.61 | 2.75 | 2.78 |
| Gly-L-Ala | 2.40 | 1.56 | 1.52 | 1.39 | 1.40 | 1.35 | 1.58 | 1.59 |
| NAC·H2O | 3.18 | 2.46 | 2.42 | 2.48 | 2.48 | 2.46 | 2.43 | 2.42 |
| Urea | 2.45 | 1.56 | 1.50 | 1.41 | 1.46 | 1.34 | 1.54 | 1.47 |
| Xylitol | 2.39 | 1.71 | 1.67 | 1.59 | 1.58 | 1.56 | 1.65 | 1.65 |
| wR 2 | ||||||||
| Carbamazepine | 12.53 | 6.61 | 6.65 | 6.58 | 6.57 | 6.54 | 7.15 | 7.14 |
| Gly-L-Ala | 6.68 | 3.16 | 3.04 | 2.78 | 2.82 | 2.67 | 3.17 | 3.18 |
| NAC·H2O | 7.67 | 4.91 | 4.80 | 4.96 | 4.95 | 4.90 | 4.91 | 4.90 |
| Urea | 6.38 | 4.06 | 3.90 | 3.67 | 3.65 | 3.54 | 3.94 | 3.92 |
| Xylitol | 5.64 | 3.18 | 3.07 | 2.91 | 2.88 | 2.84 | 3.05 | 3.03 |