Table 5.

Molecular volumes (V_m, ų), enthalpies of vaporization (ΔH_vap, kcal/mol), and hydration free energy (ΔG_hydr, kcal/mol) for fluorinated molecules from the Drude halogen force field (Drude) and experimental data (Exp) with percentage difference of V_mand ΔH_vap(%Diff_vm and %Diff_hval), and difference of ΔG_hydr (Diff_ΔG). Averages and standard error of the mean (SE)^* are based on three independent simulations.

		Vm	Diffvm%	ΔHvap	Diffhval%	ΔGhydr	DiffΔG
FETH	Exp	97.61112		4.95		NA
	Drude	99.26 ± 0.04	1.69	5.28 ±0.01	6.67	---
DFET	Exp	107.50113		5.57113		−0.11
	Drude	108.13 ± 0.06	0.59	5.72 ±0.00	2.69	−0.14 ± 0.07	−0.03
TFET	Exp	121.37114		4.48114		NA
	Drude	123.19 ± 0.04	1.50	4.58±0.00	2.23	---
FLUB	Exp	156.07		8.30		−0.80
	Drude	158.79 ± 0.06	1.74	8.37±0.00	0.84	−0.80 ± 0.02	0.00

Properties were obtained at the same temperature as the experimental conditions: FETH 236 K,¹¹² DFET 243.8 K,¹¹⁵ TFET 230 K,¹¹⁴ FLUB 298 K for obtaining molecular volume; FETH 236 K, DFET 243.8 K,¹¹⁶ TFET 230 K,¹¹⁴ FLUB 298K for obtaining enthalpy of vaporization. Hydration free energies were all obtained at 298.15 K.^108,109

^* $\text{SE}=\mathrm{\sigma }/\sqrt{\mathrm{n}}$, where σ is the standard deviation and n equals 3.