Journal article
Frank C. Pickard, Daniel R. Griffith, S. Ferrara, M. Liptak, K. Kirschner, G. Shields
2006
2006
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DOI
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APA
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Pickard, F. C., Griffith, D. R., Ferrara, S., Liptak, M., Kirschner, K., & Shields, G. (2006). CCSD(T), W1, and other model chemistry predictions for gas‐phase deprotonation reactions.
Chicago/Turabian
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Pickard, Frank C., Daniel R. Griffith, S. Ferrara, M. Liptak, K. Kirschner, and G. Shields. “CCSD(T), W1, and Other Model Chemistry Predictions for Gas‐Phase Deprotonation Reactions” (2006).
MLA
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Pickard, Frank C., et al. CCSD(T), W1, and Other Model Chemistry Predictions for Gas‐Phase Deprotonation Reactions. 2006.
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@article{frank2006a,
title = {CCSD(T), W1, and other model chemistry predictions for gas‐phase deprotonation reactions},
year = {2006},
author = {Pickard, Frank C. and Griffith, Daniel R. and Ferrara, S. and Liptak, M. and Kirschner, K. and Shields, G.}
}
Abstract
A series of CCSD(T) single-point calculations on MP4(SDQ) geometries and the W1 model chemistry method have been used to calculate H° and G° values for the deprotonation of 17 gas-phase reactions where the experimental values have reported accuracies within 1 kcal/mol. These values have been compared with previous calculations using the G3 and CBS model chemistries and two DFT methods. The most accurate CCSD(T) method uses the aug-cc-pVQZ basis set. Extrapolation of the aug-cc- pVTZ and aug-cc-pVQZ results yields the most accurate agreement with experiment, with a standard deviation of 0.58 kcal/mol for G° and 0.70 kcal/mol for H°. Standard deviations from experiment for G° and H° for the W1 method are 0.95 and 0.83 kcal/mol, respectively. The G3 and CBS-APNO results are competitive with W1 and are much less expensive. Any of the model chemistry methods or the CCSD(T)/ aug-cc-pVQZ method can serve as a valuable check on the accuracy of experimental data reported in the National Institutes of Standards and Technology (NIST) database.
