Abstract
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. © 1998 American Institute of Physics.
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CITATION STYLE
APA
Montgomery, J. A., Frisch, M. J., Ochterski, J. W., Petersson, G. A., Raghavachari, K., & Zakrzewski, V. G. (1998). Comment on “assessment of complete basis set methods for calculation of enthalpies of formation” [J. Chem. Phys. 108, 692 (1998)]. Journal of Chemical Physics. https://doi.org/10.1063/1.477299
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