Table 2.

Calculated Properties for Original and Re-parametrized Water Models. Experimental Data Taken from [14], [20] and [32]: Density ρ, Enthalpy of Vaporization H_vap, Static Dielectric Constant ϵ(0), Isothermal Compressibility κ_T, Isobaric Heat Capacity C_p, Thermal Expansion Coefficient α_p, D Is the Self-diffusion Coefficient, μ(D) the Fix Dipole, OO g(r) Max the Maximum Height of the O-O RDF, TMD the Temperature of Maximum Density, ΔG_exesss the Excess Free Energy, ΔS_exesss the Excess Entropy and MSDs Between Experimental and Computed RDFs OO-MSD, OH-MSD and HH-MSD. 3p and 4p Denote Three and Four Point Models. LJ OG Denotes the Original Parametrization. LJ OPT Denotes the LJ Model Optimized in This Work. Buck Denotes the Buckingham Model Optimized in This Work. Score and tol here from Equation (8).

	3P - LJ OG	3P - LJ OPT	3P - Buck	4P - LJ OG	4P - LJ OPT	4P - Buck	Exp	tol
μ(D)	2.35	2.20	2.34	2.31	2.15	2.25	2.5-3.0	2.5
ρ[g/cm3]	0.985	1.004	0.998	0.996	0.999	1.005	0.997	0.5
D[109m2/s]	5.63	5.38	4.51	2.34	3.97	2.94	2.29	2.5
ϵ(0)	95.8	50.9	68.7	56.9	41	53.4	78.5	2.5
Cp[cal/(K · mol)]	16.5	18.1	18.2	19.1	19.6	19.3	18.0	2.5
αp[10−4K−1]	9.86	6.11	5.89	2.93	5.76	4.99	2.56	2.5
κp[10−6bar−1]	57.3	46.4	45.2	47.7	51.2	45.4	45.3	2.5
OO g(r) Max	2.62	2.94	2.75	3.08	2.93	2.66	2.75	2.5
TMD[K]	196	241	241	274	248	252	277	2.5
Gexcess[kcal/mol]	-5.21	-6.12	-6.19	-6.38	-6.16	-6.28	-6.33	0.5
Hvap[kcal/mol]	-8.95	-10.50	-10.51	-11.01	-10.18	-10.58	-10.51	0.5
Sexcess[cal/(K·mol)]	-12.45	-14.61	-14.41	-15.42	-13.41	-14.32	-14.05	0.5
OO – MSD	0.0138	0.0021	0.0009	0.0156	0.0020	0.0003	0.0000	2.5
OH – MSD	0.0109	0.0068	0.0058	0.0172	0.0143	0.0096	0.0000	2.5
HH – MSD	0.0047	0.0022	0.0020	0.0005	0.0025	0.0006	0.0000	2.5
Score	3.09	5.28	6.45	5.82	4.44	6.05	10.00	N/A