SM6:  A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute-Water Clusters.

@article{Kelly2005SM6A,
  title={SM6:  A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute-Water Clusters.},
  author={Casey P. Kelly and Christopher J. Cramer and Donald G. Truhlar},
  journal={Journal of chemical theory and computation},
  year={2005},
  volume={1 6},
  pages={1133-52}
}
A new charge model, called Charge Model 4 (CM4), and a new continuum solvent model, called Solvation Model 6 (SM6), are presented. Using a database of aqueous solvation free energies for 273 neutrals, 112 ions, and 31 ion-water clusters, parameter sets for the mPW0 hybrid density functional of Adamo and Barone (Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664-675) were optimized for use with the following four basis sets:  MIDI!6D, 6-31G(d), 6-31+G(d), and 6-31+G(d,p). SM6 separates the… CONTINUE READING

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