Table 3.

Nucleophilic Fukui functions, condensed dual descriptors and nucleophilic Parr functions for the Asp1, Asp2, Glu1, Glu2, and Lys1 molecules calculated with the MN12SX and N12SX density functionals and the Def2TZVP basis set using water as solvent simulated with the SMD parametrization of the IEF-PCM model.

	MN12SX				N12SX
	${\text{f}}_{\text{k}}^{-}$	Δfk	${\text{P}}_k^{-}$(MPA)	${\text{P}}_{\text{k}}^{-}$(HPA)	${\text{f}}_{\text{k}}^{-}$	Δfk	${\text{P}}_{\text{k}}^{-}$(MPA)	${\text{P}}_k^{-}$(HPA)
Asp1	0.60	−0.60	0.42	0.37	0.66	−0.65	0.82	0.76
Asp2	0.75	−0.75	0.89	0.81	0.60	−0.60	0.86	0.80
Glu1	0.62	−0.62	0.85	0.77	0.67	−0.66	0.82	0.75
Glu2	0.74	−0.74	0.88	0.81	0.56	−0.56	0.57	0.51
Lys1	0.62	−0.52	0.84	0.76	0.66	−0.44	0.80	0.74

MPA, Mulliken Population Analysis; HPA, Hirshfeld Population Analysis.