Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 2, Issue 10, Pages 2187-2193Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b000184h
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The most recent algorithmic enhancements of the COSMO solvation model are presented and the implementation in the TURBOMOLE program package is described. Three demonstrative applications covering homogeneous catalysis, tautomeric equilibria, and binary phase diagrams show the efficiency and general applicability of the approach. Especially when combined with the COSMO-RS extension, the method very reliably predicts thermodynamic properties of liquid mixtures.
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