CCSD(T), W1, and other model chemistry predictions for gas-phase deprotonation reactions

Autor:	George C. Shields, Frank C. Pickard, Matthew D. Liptak, Skylar J. Ferrara, Karl N. Kirschner, Daniel R. Griffith
Rok vydání:	2006
Předmět:	Deprotonation CHEMISTRY METHODS Computational chemistry Chemistry Extrapolation Thermodynamics Physical and Theoretical Chemistry Condensed Matter Physics Atomic and Molecular Physics and Optics Standard deviation Basis set Gas phase
Zdroj:	International Journal of Quantum Chemistry. 106:3122-3128
ISSN:	1097-461X 0020-7608
DOI:	10.1002/qua.21105
Popis:	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.
Databáze:	OpenAIRE
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