Results

In this section, we will present (1) reference calculations to assess the accuracy of the DFT approach and its implementation in the CP-PAW code; (2) results of calculations of a sample of 32 water molecules of pure water and the solvation of a single HCl molecule (i.e. the samples referred to as (a) and (d) in the previous section). These calculations serve as a validation of the theoretical approach and numerical methods used. Subsequently, we present the results of the gas phase S$_\mathrm{N}$2 reaction (i) and the results of the CP-PAW calculations of the S$_\mathrm{N}$2 reaction in water.