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A new definition of cavities for the computation of solvation free energies by the polarizable continuum model
Abstract
A set of rules for determining the atomic radii of spheres used to build the molecular cavities in continuum solvation models are presented. The procedure is applied to compute the hydration free energy for molecules containing H, C, N, O, F, P, S, Cl, Br, and I at a computational level (Hartree–Fock with a medium size basis set) allowing the study of relatively large systems. The optimized radii reduce the mean error with respect to the experimental solvation energies below 0.20 kcal/mol for a set of 43 neutral solutes and around 1 kcal/mol for 27 ions. Moreover the correct trends are observed for the solvation energies of homolog series, like the series ammonia–trimethylamine, that are not correctly reproduced by usual solvation models.
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Citations
Cited by
Cossi, M., Rega, N., Scalmani, G., & Barone, V. (2003) · Journal of Computational Chemistry · doi:10.1002/jcc.10189 · Cited by 8,056
Self-citationKelly, C. P., Cramer, C. J., & Truhlar, D. G. (2006) · The Journal of Physical Chemistry B · doi:10.1021/jp063552y · Cited by 1,019
Extending the Power of Quantum Chemistry to Large Systems with the Fragment Molecular Orbital Method
Fedorov, D. G., & Kitaura, K. (2007) · The Journal of Physical Chemistry A · doi:10.1021/jp0716740 · Cited by 567
Revised self-consistent continuum solvation in electronic-structure calculations
Andreussi, O., Dabo, I., & Marzari, N. (2012) · The Journal of Chemical Physics · doi:10.1063/1.3676407 · Cited by 538
Kelly, C. P., Cramer, C. J., & Truhlar, D. G. (2006) · The Journal of Physical Chemistry A · doi:10.1021/jp055336f · Cited by 445
Metadata
- Authors
- Barone, V., Cossi, M., & Tomasi, J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1997-08-22
- Volume
- 107
- Issue
- 8
- Pages
- 3210-3221
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2021502908
- Cited by
- 2,406
- References
- 0
- FWCI
- 19.55
- Type
- journal article
- Language
- en
- Open access
- closed
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- Barone, V., Cossi, M., & Tomasi, J. (1997). A new definition of cavities for the computation of solvation free energies by the polarizable continuum model. The Journal of Chemical Physics. https://doi.org/10.1063/1.474671
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