Table 1. Fitting results between IAM X-ray scattering and ab initio calculated at the target geometry R targ at different q-ranges.
q min is shown in the first column and q max = 12 Å−1, and the data correspond to the bar charts in Figs. 3 ▸–5 ▸ ▸. The target function, ζsignal, is described in equation (4), and the mean absolute percent deviation (MAPD) is given by equation (6)
| q min (Å−1) | ζsignal | MAPD (%) |
|---|---|---|
| CHF3 | ||
| 0 | 1.0 × 10−2 | 4.5 |
| 2 | 9.5 × 10−3 | 4.2 |
| 4 | 2.7 × 10−3 | 1.3 |
| 6 | 1.9 × 10−3 | 1.9 |
| 8 | 4.7 × 10−4 | 0.2 |
| CHD | ||
| 0 | 6.0 × 10−3 | 5.3 |
| 2 | 7.0 × 10−3 | 5.8 |
| 4 | 2.5 × 10−3 | 4.3 |
| 6 | 1.3 × 10−4 | 1.7 |
| 8 | 1.6 × 10−5 | 0.8 |
| Naphthalene | ||
| 0 | 9.1 × 10−3 | 3.5 |
| 2 | 9.9 × 10−3 | 3.6 |
| 4 | 4.2 × 10−3 | 2.8 |
| 6 | 5.8 × 10−4 | 1.6 |
| 8 | 2.4 × 10−5 | 0.9 |