Table E.1
Relative root mean square error of the DPL representation. We fitted the DPL function (see Eq. (4)) to the ab initio data at the temperature range of 50-200 K. This table presents the root mean square differences between the actual ab initio data and the DPL representation in this range (see Fig. E.1), divided by the value of the line-shape parameter at 296 K.
| parameter | R(0) | R(1) | R(2) |
|---|---|---|---|
| γ0 | 0.04% | 0.04% | 0.03% |
| δ0 | 0.48% | 1.04% | 0.29% |
| γ2 | 0.29% | 0.20% | 0.21% |
| δ2 | 2.36% | 4.40% | 1.20% |
 |
0.03% | 0.03% | 0.03% |
 |
1.51% | 1.39% | 0.53% |
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