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Key 3D-RISM quantities
| Quantity | Description | Units |
|---|---|---|
| ΔG | Solvation free energy | kcal/mol/Å3 |
| − TS | Total entropy density | kcal/mol/Å3 |
| Etot | Total energy density | kcal/mol/Å3 |
| Eww | Water–water energy density | kcal/mol/Å3 |
| Esw | Solute–water energy density | kcal/mol/Å3 |
