Table 6.

Transformation of the ab initio MP2/aug-cc-pVTZ(-PP) complexation energies, ∆E(calc), to the standard complexation enthalpies in LKr by applying thermal and solvent corrections. For completeness, the experimental standard complexation enthalpies are also included. All values are given in kJ mol⁻¹.

	Benzene				Toluene
	CF3Cl	CF3Br	CF3I	2CF3I	CF3Cl	CF3Br	CF3I
∆E(calc)	−12.4	−15.0	−18.6	−35.0	−13.9	−17.2	−21.7
∆H (vap,calc)	−10.3	−12.9	−16.5	−30.8	−11.8	−15.1	−19.6
∆H (LKr,calc)	−7.5	−9.4	−12.4	−23.6	−8.5	−10.9	−15.1
Experimental
∆H (LKr)		−6.5	−7.6	−14.5		−6.2	−7.4