• Bulletin of the Korean Chemical Society
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• v.26 no.9
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• pp.1421-1426
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• 2005

The stationary point structures and relative energies between them as well as binding energies of $(CO)_2$ have been investigated at the CCSD(T) level using the correlation-consistent basis sets aug-cc-pVXZ(X=T,Q,5). It is found that while the equilibrium structure corresponds to the C-bonded T-shaped configuration with intermolecular distance of 4.4 $\AA$, there exists another minimum, slightly higher in energy ($\sim$10 $cm^{-1}$) than the global minimum, corresponding to the O-bonded T-shaped configuration with the intermolecular distance of 3.9 $\AA$. The CCSD(T) basis set limit binding energy of $(CO)_2$ is estimated to be 132 $cm^{-1}$.