Comparison of density functional theory predictions of gas-phase deprotonation data
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.
International Journal of Quantum Chemistry
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.