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Comparison of binding enthalpies (kcal/mol) from experiment (expt) and simulation with TIP3P water model (calc), for CB7 with eight guest molecules. Blue squares: adamantyl derivatives, A1, A2. Green diamonds: bicyclo[2.2.2]octane derivatives: B2, B5. Orange triangles: G8, G9. Red circle: MVN (Tris included in simulation).
