On the Accuracy of the Direct Method to Calculate p<i>K</i><sub>a</sub> from Electronic Structure Calculations
Felipe Ribeiro Dutra, Cleuton de Souza Silva, Rogério Custódio
Abstract
, using only the SMD solvent model. Density functional theory (DFT) results were highly dependent on the basis functions and explicit water molecules. The best performance was observed for the local spin density approximation (LSDA) functional in almost all calculations and under certain conditions, as high as those obtained by G4CEP. Basis set complexity and explicit solvent molecules were important factors to control DFT calculations. The training set molecules should consider the diversity of compounds.
Topics & Concepts
SolvationMoleculeDensity functional theoryChemistrySolventBasis setProtonComputational chemistryImplicit solvationThermodynamicsPhysicsQuantum mechanicsOrganic chemistryFree Radicals and AntioxidantsPhotochemistry and Electron Transfer StudiesOrganic Chemistry Cycloaddition Reactions