Table 5. BEs (kcal/mol) and Geometric Parameters for Dimers of Molecule 3 for Different Initial 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–Zn′	Zn–N′	N–Zn–N (deg)	H-bond	OH–O	Zn–O
B97-D3
0°	–39.0	1.99–2.21	1.99–2.20	3.42	2.90	172	1	2.95
90°	–38.1	1.99–2.21	1.99–2.23	3.48	2.94	172
180°	–48.3	1.99–2.21	1.99–2.19	3.45	2.96	172	2	2.87, 2.87
270°	–39.8	1.99–2.21	1.99–2.23	3.47	2.95	171
disp. 0°	–26.5	1.99–2.21	2.00–2.21	6.92		169			2.29
disp. 180°	–28.9	1.99–2.21	2.01–2.20	6.94		167			2.29
B97M-rV
0°	–37.3	1.97–2.17	1.97–2.17	3.40	2.90	172	1	2.95
90°	–35.1	1.97–2.17	1.97–2.19	3.43	2.90	171
180°	–46.8	1.97–2.17	1.97–2.15	3.43	2.95	172	2	2.87, 2.87
270°	–36.4	1.97–2.17	1.97–2.19	3.40	2.93	170
disp. 0°	–17.9	1.97–2.17	1.98–2.17	6.81		165			2.24
disp. 180°	–19.6	1.97–2.17	1.99–2.16	6.87		167			2.24
B97-3c
0°	–35.2	1.98–2.19	1.99–2.20	3.30	2.71	168	1	2.96
90°	–31.8	1.98–2.19	1.98–2.19	3.37	3.03	172
180°	–44.1	1.98–2.19	1.99–2.18	3.35	2.80	169	2	2.88, 2.88
270°	–35.6	1.98–2.19	1.98–2.22	3.38	2.83	169
disp. 0°	–19.7	1.98–2.19	1.98–2.19	6.81		169			2.45
disp. 180°	–33.4	1.98–2.19	1.99–2.19	3.42		169
DFTB-D4
0°	–33.6	1.99–2.27	2.01–2.24	3.17	2.56	167	1	2.87
90°	–32.0	1.99–2.27	1.98–2.38	3.18	2.56	167
180°	–39.6	1.99–2.27	2.02–2.22	3.21	2.63	168	2	2.82, 2.82
270°	–32.4	1.99–2.27	2.01–2.24	3.17	2.52	163
disp. 0°	–31.3	1.99–2.27	2.02–2.23	7.03		163			2.21
disp. 180°	–33.4	1.99–2.27	2.02–2.23	6.95		164			2.24
GFN2-xTB
0°	–39.8	1.96–2.15	1.97–2.17	2.90	2.35	163	1	2.91
90°	–38.4	1.96–2.15	1.97–2.21	2.90	2.37	163
180°	–46.6	1.96–2.15	1.98–2.15	2.95	2.40	163	2	2.85, 2.85
270°	–38.6	1.96–2.15	1.97–2.22	2.86	2.41	162
disp. 0°	–40.3	1.96–2.15	1.96–2.16	6.99		167			2.11
disp. 180°	–40.1	1.96–2.15	1.97–2.14	6.93		170			2.24