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Table 2.
Diagonal elements (in MHz) of the nuclear quadrupole coupling tensor for malononitrile and isocyanoacetonitrile.
| Parameters | Malononitrile | Isocyanoacetonitrile | |||
|---|---|---|---|---|---|
| Cox et al. (1985) | This study | Calc. | Calc. χgg(CN) | Calc. χgg(NC) | |
| χaa | −2.368(28) | −2.377(15) | −2.485 | −2.596 | 0.524 |
| χbb − χcc | −1.732(28) | −1.731(17) | −1.751 | −1.359 | 0.466 |
Notes. The calculated values were obtained according to the method of Bailey (2000) at B3PW91/6-311++G(3df, 2pd) level on the MP2/aug-cc-pVQZ optimized structure.
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