Table 4. BEs (kcal/mol) for Dimers of Molecule 2 for Three Different Orientations [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
0°	–29.2	2.03–2.15	2.03–2.18	2.96	3.50	171
90°	–31.1	2.03–2.15	2.04–2.14	3.12	3.50	175
180°	–30.7	2.03–2.15	2.04–2.16	3.19	3.58	175
B97M-rV
0°	–25.1	2.01–2.12	2.01–2.15	2.90	3.41	171
90°	–26.9	2.01–2.12	2.02–2.10	3.07	3.42	174
180°	–26.6	2.01–2.12	2.01–2.13	3.15	3.50	174
B97-3c
0°	–27.7	2.02–2.13	2.03–2.13	2.81	3.34	169
90°	–28.5	2.02–2.13	2.03–2.12	3.05	3.44	173
180°	–27.4	2.02–2.13	2.02–2.14	3.14	3.57	175
DFTB-D4
0°	–27.8	2.05–2.19	2.05–2.29	2.50	3.16	164
90°	–27.8	2.05–2.19	2.05–2.28	2.57	3.17	166
180°	–26.6	2.05–2.19	2.04–2.28	2.61	3.22	166
GFN2-xTB
0°	–32.8	2.01–2.11	2.02–2.16	2.42	2.92	162
90°	–33.4	2.01–2.11	2.02–2.11	2.57	2.90	165
180°	–31.1	2.01–2.11	2.02–2.14	2.63	2.93	166