Prediction of Thermodynamic Functions of Solvation by Dispersion-Corrected Density Functional Theory Calculations

Masao Fujisawa, Hirohito Ikeda

Abstract

The predicted hydration Gibbs energies were determined using vibrational frequency calculations at the B97D3/cc-pvtz level and APFD/cc-pvtz levels. These predicted values well reproduced the experimental hydration Gibbs energies. The APFD-predicted hydration Gibbs energies reproduced the experimental values better than the APF and B97D3 functions. The predicted solvation Gibbs energies of naproxen in several solvents were calculated at the B97D3/cc-pvtz and APFD/cc-pvtz levels and well reproduced the experimental solvation Gibbs energies.