Table 2.

Pure-liquid properties of water as calculated from a 10 ns $NpT$ simulation at 298.15 K and 1 atm (This work). Reference experimental data (Expt.) are listed for the density ($\rho$) [14,70], heat of vaporization ($\Delta H_{vap}$) [14,71], diffusion constant (corrected for box size, D) [72], static dielectric permittivity (${ϵ}_0$) [33], the static (${\mu }_{static}$) [65] and averaged molecular dipole moment ($\langle \mu \rangle$) [69], constant-pressure heat capacity ($C_p$) [73], thermal expansion coefficient (${\alpha }_p$) [14,70], shear viscosity ($\eta$) [74], and isothermal compressibility (${\kappa }_T$) [75]. Values for the diffusion constant under periodic boundary conditions ($D_{pbc}$) and the self-polarization energy ($U_{selfpol}$) are also listed. Values for SWM4-NDP and SWM6 water models were taken from Ref. [7] and values for SPC, COS/G2 and COS/D2 were taken from Ref. [8].

		Expt.	This Work	SPC	COS/G2	COS/D2	SWM4-NDP	SWM6
$\rho$	kg m−3	997	993	973	999	999	994	996
$\Delta H_{vap}$	kJ mol−1	44.01	43.81	43.9	43.7	44.08	43.7	44.0
$D_{pbc}$	${10}^{-5}$ cm2 s−1		1.90	4.1	2.0	2.2	2.35	1.76
D	${10}^{-5}$ cm2 s−1	2.3	2.17				2.85	2.14
${ϵ}_0$		78.4	77.6	64.7	96.6	78.9	78.0	78.1
${\mu }_{static}$	D	1.855	1.856	2.27	1.85	1.855	1.85	1.85
$\langle \mu \rangle$	D	2.95	2.47	2.27	2.61	2.55	2.459	2.431
$U_{selfpol}$	kJ mol−1		12.5		15.9	14.4
$C_p$	J mol−1 K−1	75.3	91.9	93.0	107.7	88.9
${\alpha }_p$	${10}^{-4}$ K−1	2.57	3.86	9.0	7.0	4.9
$\eta$	cP	0.89	0.72				0.66	0.87
${\kappa }_T$	${10}^{-6}$ atm−1	45.8	41.7	47.8	47.8	44.4