Table 3. BEs for the Dimer (1) Obtained Using Various Methods in kcal/mol [m: Monomer, d: Dimer, and Prime Indicates the Atoms of the other Monomer in the Dimer; All Distances Are in Angstrom (Å); and DFT Calculations Are Performed with the def2-TZVP Basis Set].

method	BE	Zn–N (m)	Zn–N (d)	Zn–N′	Zn–Zn′	N–Zn–N (deg)
B97-D3	–30.2	2.06	2.06–2.08	2.96	3.45	172
TPSS-D3(BJ)	–27.6	2.05	2.05–2.08	2.70	3.21	168
B97M-rV	–27.4	2.04	2.03–2.05	2.92	3.39	171
M06-2X	–26.8	2.05	2.03–2.08	2.78	3.29	169
MN15	–29.5	2.04	2.04–2.07	2.74	3.22	168
M06-2X-D3	–30.7	2.05	2.03–2.08	2.78	3.29	169
ωB97X-D	–30.1	2.04	2.04–2.05	3.06	3.52	174
ωB97X-D3	–26.5	2.04	2.04–2.05	3.16	3.63	175
ωB97X-V	–26.9	2.04	2.04–2.06	3.01	3.50	173
ωB97M-V	–30.2	2.04	2.04–2.06	2.84	3.35	170
B97-3c	–27.9	2.05	2.05–2.07	2.85	3.36	170
PBEh-3c	–25.1	2.04	2.04–2.07	2.76	3.28	169
GFN2-xTB	–35.6	2.03	2.03–2.07	2.42	2.89	163
DFTB-D4	–28.9	2.08	2.07–2.18	2.53	3.13	165
experimental			2.03–2.05	2.97	3.54	171