Table of Contents

ADF COSMO-RS Manual
Table of Contents
Introduction
COSMO-RS
Theory
Combinatorial term
Temperature dependent hydrogen bond interaction
Calculation of properties
COSMO result files
ADF COSMO calculation
Accuracy
Cavity construction
The COSMO-RS program
Running the COSMO-RS program
COSMO-RS parameters
General parameters
Element specific parameters
Compounds
Temperature
Pressure
Properties
Solvent vapor pressure
Solvent boiling temperature
Log partition coefficients solute
Activity coefficients solute
Solubility solute in solvent
Binary mixture
Analysis
Sigma-profile
Sigma-potential
COSMO-RS command line utilities
References

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