Comment on “Assessment of complete basis set methods for calculation of enthalpies of formation” [J. Chem. Phys. 108 , 692 (1998)]

Large errors recently reported in the calculated CBS-Q, CBS-q, and CBS-4 heats of formation of two-butyne and naphthalene are shown to be an artifact of near linear dependence in the one-electron basis set. The corrected results are in much better agreement with experiment.

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Bibliographic Details
Published in:The Journal of chemical physics 1998-10, Vol.109 (15), p.6505-6506
Main Authors: Montgomery, J. A., Frisch, M. J., Ochterski, J. W., Petersson, G. A., Raghavachari, K., Zakrzewski, V. G.
Format: Article
Language:English
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Summary:Large errors recently reported in the calculated CBS-Q, CBS-q, and CBS-4 heats of formation of two-butyne and naphthalene are shown to be an artifact of near linear dependence in the one-electron basis set. The corrected results are in much better agreement with experiment.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.477299