TABLE IX.

Summary of predicted properties from the RexPoN FF compared to experimental data and other popular models.63–65 The melting temperature Tm (K) at 1 atm pressure, standard molar entropy S0 [(J/mol)/K], density ρ (g/cm3), static dielectric constant ε, heat of vaporization ∆Hv (kcal/mol), and self-diffusion coefficient Ds (cm2/s) all at T = 298 K, p = 1 atm. Note that MB-pol is also based only on QM data.

Expt.RexPoNTIP3PTIP4P-2005TIP5PSPC/EMB-pol
Tm 273.15 273.3 146 252 274 215 263.5 
S0 69.9 68.43 72.51 57.47 … 60.30 … 
ρ 0.9965 0.9965 0.98 0.993 0.979 0.994 1.007 
ε 78.4 76.1 94 58 91 68 68.4 
∆Hv 10.52 10.36 10.05 11.99 10.46 11.79 10.93 
ln Ds −11.24 −10.08 −10.2 −11.27 −11.41 −11.08 −10.46 
Expt.RexPoNTIP3PTIP4P-2005TIP5PSPC/EMB-pol
Tm 273.15 273.3 146 252 274 215 263.5 
S0 69.9 68.43 72.51 57.47 … 60.30 … 
ρ 0.9965 0.9965 0.98 0.993 0.979 0.994 1.007 
ε 78.4 76.1 94 58 91 68 68.4 
∆Hv 10.52 10.36 10.05 11.99 10.46 11.79 10.93 
ln Ds −11.24 −10.08 −10.2 −11.27 −11.41 −11.08 −10.46 
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