. 2023 Jun 19;9(6):e17280. doi: 10.1016/j.heliyon.2023.e17280

Table 2.

Corrected solvation energies by ZPVE and by the total non-electrostatic terms of free base, cationic and hydrochloride species of tacrine in aqueous solution by using the B3LYP/6-311G* method.

TACRINE^a
Solvation energy (kJ/mol)
B3LYP/6-311G* method^a
Species	ΔG_ZPVE	ΔG_ne	ΔG_c
Free base	−43.54	9.40	−52.94
Cationic (Form I)	−214.56	15.42	−229.98
Cationic (Form II)	−285.12	13.79	−298.91
Hydrochloride (Form I)	−116.98	15.51	−132.49
Hydrochloride (Form III)^c	−146.10	15.92	−162.02
B3LYP/6-31G* method
Agents	Free base	Cationic	Hydrochloride
Amantadine^b	−20.32	−273.24	−109.01
Morphine^b	−60.91	−309.19	−144.74
Cocaine^b	−71.26	−255.24	−138.14
Scopolamine^b	−75.47	−310.34	−122.74
Heroin^b	−88.67	−323.14	−161.94

This work.

From Ref. [26,48].

The form III of HCl was only corrected by non-electrostatic terms (see text).