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. 2010 Mar 18;132(11):114511. doi: 10.1063/1.3359432

Table 2.

Properties of SSDQO1 compared to site models and experiment at 298 K and 0.1 MPa.

Model ρ (g∕cm3) ΔHvapa (kcal∕mol) ε 109D (m2∕s) τ1μ (ps) τ2μ (ps) τ2OH (ps) τ2HH (ps)
SSDQO1 0.999 9.82 75 2.22 4.30 1.64 2.12 2.51
SSDQO:SPC∕Ec 0.997b   67 2.21 4.15 1.52 1.98 2.35
SPC∕Ec 0.997b 11.8 (10.5) 68 2.43 3.71 1.33 1.53 1.66
TIP3Pd 0.997b 10.26 95 5.45 1.98 0.66 0.70 0.67
TIP4Pe 1.001 10.65 52 3.6       1.4
TIP4P-Ewf 0.995 11.76 (10.58) 63 2.4        
TIP4P∕2005g 0.998 11.99 (10.89) 60 2.08        
TIP5Ph 0.999 10.46 82 2.6       1.58
TIP5P-Ei 1.000 10.38 92 2.8       1.55
Exp. 0.997 10.51 78.3j 2.3k 4.76l 1.92m 1.95n 2.46o
a

Not including correction for self-polarization (Ref. 3). For those models optimized to include this term, the corrected value is in parentheses.

b

Simulated at constant density.

c

Reference 27.

d

Reference 16.

e

References 6, 17.

f

Reference 7.

g

Reference 8.

h

References 9, 23.

i

Reference 11.

j

Reference 49.

k

References 20, 50.

l

References 49, 51.

m

References 51, 52.

n

Reference 53.

o

Reference 47.