Table 1.

The adsorption energies (E_ads) at the M06-2 × and M06-2x-D3 levels in chloroform and water solvents, the solvent energies (E_sol) of the drug delivery systems.

Model	Eads in chloroform	Eads in water	EDFT-D in chloroform	EDFT-D in water	Esol
Inside complexes	− 83.37	− 72.12	− 131.78	− 123.70	− 35.9
Outside complexes	− 115.01	− 110.13	− 133.88	− 128.85	− 43.2

Unites of energies are in kJ/ mol.