Table 2.

Critical distances (angstroms) for structures A–C (see Figure 1) optimized on a normal (non-BSSE-corrected) surface.

		Nterm H-bond			Cterm H-bond			Ring-ring
		1N	2N	3N	1C	2C	3C	1R	2R	3R
A	B3LYP	1.83	1.86	1.90	1.84	1.81	1.87	5.95	6.66	6.13
	X3LYP	1.82	1.86	1.89	1.82	1.80	1.89	5.65	6.47	6.06
	PBE1PBE	1.82	1.85	1.87	1.82	1.82	1.86	5.78	7.17	5.98
B	B97-D	1.80	1.83	1.87	1.90	1.80	1.90	4.95	6.51	6.44
	ωB97x-D	1.80	1.82	1.80	1.89	1.80	1.88	5.01	6.75	6.42
	M06-2X	1.83	1.86	1.91	1.92	1.84	1.92	4.98	7.60	6.46
C	B97-D	1.80	1.87	1.87	1.81	1.82	1.86	4.65	4.03	4.58
	ωB97x-D	1.78	1.81	1.85	1.82	1.79	1.85	4.54	4.21	4.49
	m062x	1.82	1.84	1.88	1.83	1.81	1.88	4.76	4.59	4.85