Title

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.

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