Table E.1
Comparison of calculated and experimental ν5 band centers and rotational constants B̃ for isotopolog IDs 3–9.
| ν5 | B̃ | ||||||
|---|---|---|---|---|---|---|---|
| Isotopolog ID | TOPSEGI [cm−1] | Experiment [cm−1] | relative error [%] | TOPSEGI [cm−1] | Experiment [cm−1] | relative error [%] | Ref. |
| 3 | 727.0021 | 727.2302 | 0.0314 | 1.1197 | 1.1196 | 0.0112 | (1) |
| 4 | 675.3448 | 674.1695 | 0.1743 | 0.9659 | 0.9672 | 0.1337 | (2) |
| 5 | 677.5690 | 677.8673 | 0.0440 | 0.9740 | 0.9753 | 0.1303 | (2) |
| 6 | 535.3892 | 537.7865 | 0.4458 | 0.8457 | 0.8479 | 0.2563 | (3) |
| 7 | 675.0328 | 675.1878 a | 0.0230 | 0.9491 | 0.9503 | 0.1296 | (4) |
| 8 | 533.9536 | 536.6340 | 0.4995 | 0.8310 | 0.8331 | 0.2543 | (5) |
| 9 | 532.4127 | 534.9794 | 0.4798 | 0.8159 | 0.8179 | 0.2411 | (6) |
Notes. The relative errors are defined as |TOPSEGI - Experiment| × 100/Experiment. Experimental ν5 values are taken from the references listed, while experimental B̃ values for all isotopologs are adopted from Tamassia et al. (2016).
(a)The ν5 value for ID 7 was calculated from ∆G0 using spectroscopic constants in the reference.
References. (1) Predoi-Cross et al. (2012); (2) Fusina et al. (2011); (3) Huet et al. (1991); (4) Esposti et al. (2013); (5) Fusina et al. (2014); (6) Canè et al. (2002).
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