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Published in

Elsevier, Chemical Physics Letters, 4-6(429), p. 645-646

DOI: 10.1016/j.cplett.2006.08.002

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Erratum to ‘SO3 revisited: Impact of tight d augmented correlation consistent basis sets on atomization energy and structure’ [Chem. Phys. Lett. 394 (2004) 105–109]

Journal article published in 2006 by Scott Yockel, Angela K. Wilson ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

The atomization energy and structure of SO3 have been calculated using the advanced ab initio method, CCSD(T), in combination with the newly revised families of correlation consistent basis sets, cc-pV(n + d)Z and aug-cc-pV(n + d)Z (where n = D(2), T(3), Q(4), or 5). The impact of these sets upon structure and energy has been examined, as has convergence behavior toward the complete basis set (CBS) limit. Overall, these revised sets have a particularly strong effect upon energies determined using the lower level basis sets, and can reduce the unusually large deviation from experiment by over half.