Table 1. BE and Some of the Geometrical Features for the Monomer and Dimer Optimized at the ωB97M-V Level of Theory with Karlsruhe Basis Sets (kcal/mol) [m: Monomer; d: Dimer; Prime Indicates the Atoms of the other Monomer in the Dimer; “-” Indicates the Minimum and Maximum Distances; and All Distances Are in Angstrom (Å)].

method	BE	Zn–N (m)	Zn–N (d)	Zn–N′	Zn–Zn′	N–Zn–N (deg)
def2-SVP	–41.6	2.05	2.05–2.10	2.58	3.10	165
def2-TZVP	–30.2	2.04	2.04–2.06	2.84	3.35	170
def2-QZVP	–29.2	2.04	2.04–2.06	2.89	3.38	171
experimental	-		2.03–2.05	2.97	3.54	171