Table 4.

Molecular volumes (V_m, ų), enthalpies of vaporization (ΔH_vap, kcal/mol), and hydration free energy (ΔG_hydr, kcal/mol) for iodinated molecules from the Drude halogen force field (Drude) and experimental data (Exp) with percentage difference of V_m and 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
IETH	Exp	133.80		7.58		−0.74
	Drude	133.69 ± 0.02	−0.08	7.45 ± 0.00	−1.72	−0.77 ± 0.02	−0.03
DIET	Exp	167.80		9.30		NA
	Drude	172.26 ± 0.05	2.66	10.35 ± 0.01	11.29	---
TIET	Exp	207.81		10.41		NA
	Drude	206.20 ± 0.11	−0.77	11.25 ± 0.00	8.07	---
IODB	Exp	187.43		11.69		−1.74
	Drude	184.25 ± 0.00	−1.70	11.94 ± 0.00	2.14	−2.24 ± 0.03	−0.50
12DIB	Exp	219.00		12.40		NA
	Drude	218.31 ± 0.05	−0.32	12.38 ± 0.00	−0.16
13DIB	Exp	221.79		11.91
	Drude	229.95 ± 0.14	3.68	11.03 ± 0.01	−7.39
14DIB	Exp	221.88		11.91
	Drude	220.37 ± 0.05	−0.68	12.59 ± 0.00	5.71
123TIB	Exp	258.50
	Drude	261.88 ± 0.00	1.31

Properties were obtained at the same temperature as the experimental conditions: IETH 293 K,¹⁰³ DIET 298 K,¹¹⁰ TIET 298 K,¹¹⁰ IODB 293 K,¹⁰⁷ 12DIB 293 K,¹⁰³ 13DIB 298 K,¹⁰³ 14DIB 298 K,¹⁰³ and 123TIB 298 K¹⁰³ for obtaining molecular volume; IETH 298 K,¹⁰⁷ DIET 298 K,¹⁰⁷ TIET 493.81 K,¹¹⁰ IODB 298 K,¹⁰⁷ 12DIB 580.15 K,¹¹¹ 13DIB 558.20 K,¹¹¹ and 14DIB 558.20 K¹¹¹ for obtaining enthalpy of vaporization. Hydration free energies were all obtained at 298.15 K.^108,109 The compounds 124TIB and 135TIB were not studied due to a lack of experimental data.

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