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Table 1
An example calculation of the offset value (the difference between calculated and observed rotational constants for 13CH3CH213CN).
| Parameter | B3LYP/6-311G | Experimental dataa | Theory-experiment | Offset/experimentb,% |
| (MHz) | ++(3df, 2pd)a | =offset (MHz) | ||
|
|
||||
| A | 27 840.439 | 27 314.27505(23) | 526.16395 | 1.926 |
| B | 4556.6459 | 4572.983663(31) | −16.337763 | −0.357 |
| C | 4114.3195 | 4112.858906(28) | 1.460594 | 0.036 |
Notes.
(a)
Experimental data and DFT calculations are from Margulès et al. (2016),
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