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Applicable to questions about heat, energy, work, and their interconversion in chemistry. See the tag wiki for a detailed list of topics. Questions tagged may also be tagged with [enthalpy], [energy], [free-energy] where appropriate.

5
votes
Well, in practical I would say it is not possible. But there is a way to theoretically approximatly calculate an absolute value for entropy. According to the third law of thermodynamics the entropy …
answered Feb 18 '18 by Fl.pf.
2
votes
For explicit solvent interactions I would recommend for example FDE (Frozen-Density-Embedding) or embedding techniques in general. In FDE the subsystems (solvent/solute molecules) "see" only the ele …
answered Jan 31 '17 by Fl.pf.