Table 5. Thermodynamic and Dynamical Properties of Liquid Water at 298 K as Predicted by Classical and Quantum Simulations with the MB-pol Potential90,249a.
| density (g cm–3) | enthalpy of vaporization (kcal mol–1) | diffusion (Å2 ps–1) | orientational relaxation time (ps) | surface tension (mN m–1) | |
|---|---|---|---|---|---|
| experiment | 0.997 | 10.52 | 0.23 | 2.5(2)b | 71.73 |
| classical | 1.004(1) | 10.9(2) | 0.12(1) | 5.3(2) | 68(2) |
| quantum | 1.001(2) | 10.1(4) | 0.22(3) | 2.3(3) | – |
a
Both density (ρ) and enthalpy of vaporization (Hvap) were calculated in the constant temperature–constant pressure (NPT) ensemble, while the orientational relaxation time (τ2) and diffusion coefficient (D) were calculated in the constant energy–constant volume (NVE) ensemble. If not indicated otherwise, all experimental data are taken from Table 2 of ref (62). The numbers in parentheses are the uncertainties in the last figure.
b
From ref (303).