Table 2
Vibrational and rotational-vibrational partition function for CH3CN.
| CH3CN | ||||
|---|---|---|---|---|
| T (K) |  (a) |
Qrv (present work)(b) | Q(CDMS)(c) | Rel. Diff. (%)(d) |
| 2.725 | 1.000000 | 6.9178(57) | 6.9177 | 0.00 |
| 5.0 | 1.000000 | 14.2462(49) | 14.2462 | 0.00 |
| 9.375 | 1.000000 | 32.0478(45) | 32.0478 | 0.00 |
| 18.75 | 1.000000 | 82.1586(42) | 82.1586 | 0.00 |
| 37.50 | 1.000002 | 224.5412(40) | 224.5412 | 0.00 |
| 75.0 | 1.001822 | 633.747(16) | 633.8360 | −0.01 |
| 150.0 | 1.063424 | 1901.60(80) | 1903.8737 | −0.12 |
| 225.0 | 1.233076 | 4051.0(39) | 4022.6080 | 0.71 |
| 300.0 | 1.507618 | 7627.(11) | 7341.8162 | 3.89 |
| 500.0 | 2.970625 | 32 358.(72) | 24312.9485 | 33.09 |
Notes. The values obtained in the present erratum are compared to those published in the CDMS catalog. The nuclear spin degeneracy was considered to be gns = 1 in this work. (a)The vibrational partition function was computed with the harmonic approximation. (b) Qrv(present work)= Qrot(direct sum) 
. An upward estimate of the uncertainties are given in parentheses in units of the last quoted digits.(c)Partition function in the CDMS catalog computed considering the rotational contribution as a direct sum and vibrational states up to about 1200 cm−1 (Endres et al. 2016). Unlike the values reported in the CDMS catalog, the nuclear spin statistical weight is taken here, for the sake of comparison, to be gns = 1 instead of 2. (d)Relative difference between the partition function given in the present work and the values in the CDMS catalog.
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