Table 6.
Miscellaneous bulk water properties and ion solvation free energies for the AMOEBA14 water model. All energies are in kcal/mol. Distances are in Å, viscosity in cP, and diffusion is in 10−5 cm2/s.
Property | Expt | AMOEBA03 | AMOEBA14 | iAMOEBA |
---|---|---|---|---|
Viscosity | 0.896b | 1.08 | 0.900 | 0.85 |
Self-Diffusion Constant | 2.29c | 2.0 | 1.99 | 2.54 |
Size-Corrected Diffusiona | — | 2.3 | 2.36 | 2.93 |
Surface Tension (300K) | 71.73d | 64 | — | 68.3 |
Surface Tension (298K) | 71.97d | — | 69.21 | — |
Na+ ΔG(Hydration) | −86.8e | −89.9 | −91.91 | — |
Cl− ΔG(Hydration) | −87.2e | −84.6 | −89.25 | — |
Na+-H2O Dimer Distance | 2.23f | 2.232 | 2.252 | 2.47 |
Na+-H2O Dissociation Energy | −23.6f | −23.53 | −23.23 | −21.81 |
Cl−-H2O Dimer Distance | 3.103g | 3.151 | 3.147 | 2.965 |
Cl−-H2O Dissociation Energy | −15.4g | −15.99 | −15.72 | −18.11 |