Table 2.

ωb97xd/6-311+G(d,p) calculated thermodynamic parameters (in kcal mol⁻¹) for the reaction dmEG + H₂O → [dmEG-H₂O] in media of different polarity. Mean O(H₂O)∙∙∙O(dmEG) distances (in Å) are also given.

ε	ΔE (+BSSE)	ΔH (+BSSE)	O(H2O)∙∙∙O(dmEG)
1	−8.18	−6.30	2.923
2	−7.86	−5.70	2.898
5	−7.52	−5.20	2.869
10	−6.49	−4.31	2.852
78	−4.25	−2.87	2.824