Comparison of density functional theory predictions of gas-phase deprotonation data
ACS Citation
Liptak, M. D.; Shields, G. C. Comparison of Density Functional Theory Predictions of Gas-Phase Deprotonation Data. Int. J. Quantum Chem. 2005, 105 (6), 580-587.
Version of Record
Abstract
The SVWN, BVWN, BP86, BLYP, BPW91, B3P86, B3LYP, B3PW91, B1LYP, mPW1PW, and PBE1PBE density functionals, as implemented in Gaussian 98 and Gaussian 03, were used to calculate Delta G(o) and Delta H-o values for 17 deprotonation reactions where the experimental values are accurately known. The PBE1PBE and B3P86 functionals are shown to compute results with accuracy comparable to more computationally intensive compound model chemistries. A rationale for the relative performance of various functionals is explored.
Source Name
International Journal of Quantum Chemistry
Publication Date
2005
Volume
105
Issue
6
Page(s)
580-587
Document Type
Citation
Citation Type
Article