Table 5.
PhX | ρ (g cm−3) | ΔHvap (kcal mol−1) | ||||
---|---|---|---|---|---|---|
OPLS-AA | OPLS-AAx | Exptb | OPLS-AA | OPLS-AAx | Exptb | |
PhF | 1.001 | 1.001 | 1.019 | 7.99 | 7.99 | 8.26 |
PhCl | 1.103 | 1.101 | 1.101 | 9.85 | 9.71 | 9.79 |
PhBr | 1.532 | 1.530 | 1.488 | 11.09 | 10.66 | 10.65 |
PhI | 1.888 | 1.897 | 1.823 | 11.81 | 11.83 | 11.85 |
Uncertainties (±σ) in the computed densities and ΔHvap are ca. 0.002 g cm−3 and 0.04 kcal/mol.
Ref. 24.