Comparison of density functional theory predictions of gas-phase deprotonation data

Authors

George C. Shields, Bucknell UniversityFollow
Matthew D. Liptak

Publication Date

2005

Description

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 ΔG⁰ and ΔH⁰ 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.

Journal

International Journal of Quantum Chemistry

Volume

105

Issue

6

First Page

580

Last Page

587

Department

Chemistry

Link to Published Version

http://dx.doi.org/10.1002/qua.20686

Recommended Citation

Shields, George C. and Liptak, Matthew D.. "Comparison of density functional theory predictions of gas-phase deprotonation data." International Journal of Quantum Chemistry (2005) : 580-587.