Skip to main content
. Author manuscript; available in PMC: 2013 Oct 9.
Published in final edited form as: J Chem Theory Comput. 2012 Apr 3;8(10):3895–3801. doi: 10.1021/ct300180w

Table 5.

Computed Densities and Heats of Vaporization of Pure Liquids at 25 C and 1 atma

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
a

Uncertainties (±σ) in the computed densities and ΔHvap are ca. 0.002 g cm−3 and 0.04 kcal/mol.

b

Ref. 24.