Table 2.
Model | ρ (g∕cm3) | ΔHvapa (kcal∕mol) | ε | 109D (m2∕s) | (ps) | (ps) | (ps) | (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 |