  Molecular Density Functional Theory (MDFT) offers an efficient implicit-
solvent method to estimate molecule solvation free-energies whereas conserving
a fully molecular representation of the solvent. Even within a second order ap-
proximation for the free-energy functional, the so-called homogeneous reference
uid approximation, we show that the hydration free-energies computed for a
dataset of 500 organic compounds are of similar quality as those obtained from
molecular dynamics free-energy perturbation simulations, with a computer cost
reduced by two to three orders of magnitude. This requires to introduce the
proper partial volume correction to transform the results from the grand
canoni- cal to the isobaric-isotherm ensemble that is pertinent to experiments.
We show that this correction can be extended to 3D-RISM calculations, giving a
sound theoretical justifcation to empirical partial molar volume corrections
that have been proposed recently.
