\begin{table}%t2 \caption{\label{t:nsr-theor}Computed nuclear spin-rotation constants $C_I$ (kHz) for \dcop, HN\thc, and DNC$^{a}$.} %\centerline { \begin{tabular}{lclccclcc} \hline \hline Computational level & \multicolumn{1}{c}{\dcop} & & \multicolumn{3}{c}{HN\thc} & & \multicolumn{2}{c}{DNC} \\ \hline & D & & H & N & C & & D & N \\ \hline CCSD(T)/cc-pCVTZ & $-$0.701 & & $-$4.551 & 22.954 & 6.194 & & $-$0.611 & 5.417 \\ CCSD(T)/cc-pCVQZ & $-$0.695 & & $-$4.505 & 23.345 & 6.292 & & $-$0.605 & 5.502 \\ CCSD(T)/cc-pCV5Z & $-$0.693 & & $-$4.486 & 23.471 & 6.330 & & $-$0.602 & 5.536 \\ CCSD(T)/aug-cc-pVTZ & $-$0.700 & & $-$4.575 & 22.878 & 6.200 & & $-$0.614 & 5.423 \\ CCSD(T)/aug-cc-pVQZ & $-$0.695 & & $-$4.510 & 23.318 & 6.295 & & $-$0.605 & 5.505 \\ CCSD(T)/aug-cc-pV5Z & $-$0.693 & & $-$4.486 & 23.456 & 6.331 & & $-$0.602 & 5.537 \\ \hline \end{tabular}} \medskip \par $^a$ The calculations have been performed at geometries obtained at the CCSD(T)/cc-pCVQZ level of theory (\dcop: $r({\rm CO}) = 1.10639$~\AA,\\ $r({\rm HC}) = 1.09236$~\AA; HN\thc, DNC: $r({\rm NC}) = 1.16927$~\AA, $r({\rm HN}) = 0.99526$~\AA). \end{table}