One popular set of methods used to approximately obtain the electronic structures of molecules, radicals, and activated complexes (transition states) is based on density functional theory (DFT). DFT considers electron density and electronic energy rather than the wave function . The specific DFT method chosen has an impact on the accuracy of chemical species' geometries and energies, and it was previously found that the accuracy of density functionals for predicting barrier height is correlated with their accuracy for transition state geometries . The approximate functionals which are used in DFT predict the transition state energies too low because they incorrectly delocalize electrons . However, when comparing both reactants and transition states in gas and liquid, this discrepancy matters less since it will be present in both phases, and some cancellation of error will occur. Because of this cancellation of error, when DFT is used to compute solvent effects, comparison to experimental rates has shown that it provides sufficient accuracy to capture the desired effects .