Comment on “Assessment of complete basis set methods for calculation of enthalpies of formation” [J. Chem. Phys. 108, 692 (1998)]
- 15 October 1998
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 109 (15), 6505-6506
- https://doi.org/10.1063/1.477299
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.Keywords
This publication has 2 references indexed in Scilit:
- Assessment of complete basis set methods for calculation of enthalpies of formationThe Journal of Chemical Physics, 1998
- A complete basis set model chemistry. V. Extensions to six or more heavy atomsThe Journal of Chemical Physics, 1996