Table 8.

Calculated potential energy density at BCP, V(r_BCP) in a.u., of studied hydrogen bonds (HBs) and their energy, E_HB in kJ.mol⁻¹.

	SSBM			SSBP
HBs	V(rBCP)	EHB	HBs	V(rBCP)	EHB
Cbenz-H...O6	−0.025	−32.468	Cbenz-H⋯O6	−0.011	−14.104
(B3LYP)			(B3LYP)
Cbenz-H...O6	−0.027	−35.161	Cbenz-H⋯O6	−0.013	−17.013
(B3LYP-GD3)			(B3LYP-GD3)
Cbenz-H⋯O7	−0.025	−32.468	Cbenz-H⋯O8	−0.011	−14.104
(B3LYP)
Cbenz-H⋯O7	−0.027	−35.161	Cbenz-H⋯O8	−0.013	−17.013
(B3LYP-GD3)			(B3LYP-GD3)