A fast and reliable method for predicting pKa values

by Zhang, Shuming; Baker, Jon; Pulay, Peter

We have developed a fast and reliable protocol for predicting the acid/base dissocn. consts. (pKa) of org. mols. in water. The geometries are optimized at the OLYP/3-21G(d) level using the COSMO continuum solvation model. The energy difference between the protonated/deprotonated system,