. Author manuscript; available in PMC: 2017 Jul 13.

Published in final edited form as: Chem Rev. 2016 May 17;116(13):7501–7528. doi: 10.1021/acs.chemrev.5b00644

Table 5.

Thermodynamic and Dynamical Properties of Liquid Water at 298 K as Predicted by Classical and Quantum Simulations with the MB-pol Potential^90,249^a

	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)	–

Both density (ρ) and enthalpy of vaporization (H_vap) 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.

From ref 303.