Predicting hydration energies for multivalent ions

@article{Andersson2014PredictingHE,
  title={Predicting hydration energies for multivalent ions},
  author={Martin P. Andersson and Susan L. S. Stipp},
  journal={Journal of computational chemistry},
  year={2014},
  volume={35 28},
  pages={2070-5}
}
We have predicted the free energy of hydration for 40 monovalent and multivalent cations and anions using density functional theory and the implicit solvent model COnductor like Screening MOdel for Real Solvents (COSMO-RS) at the Becke-Perdew (BP)/Triple zeta valence with polarization functions (TZVP) level. Agreement with experimental data for monovalent… CONTINUE READING