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We regularize the potential distribution framework to calculate the excessfree energy of liquid water simulated with the BLYP-D density functional. Thecalculated free energy is in fair agreement with experiments but the excessinternal energy and hence also the excess entropy are not. Our work emphasizesthe importance of thermodynamic characterization in assessing the quality ofelectron density functionals in describing liquid water and hydrationphenomena.

Thermodynamics of water modeled using ab initio simulations