Table 4. Approximate HOMA Values (HOMA_appr) of the Diene Units of the Monocycles of C_20-4n[n]CM’s in the S₀ and T₁ States^a.

	HOMAapprb
compound	S0	T1	ΔHOMA(T1–S0)
C16[1]CPP	0.924, 0.965, (0.975)	0.803, 0.917, (0.953)	–0.121, –0.048 (−0.022)
C12[2]CPP	0.924, 0.965, (0.976)	0.636, 0.917, 0.098 (0.953, 0.118)	–0.288, –c (−)c
C16[1]CCHD	0.624, 0.739, (0.406)	0.451, 0.054, (−0.007)	–0.173, –0.685 (−0.413)
C12[2]CCHD	0.618, 0.404, (0.395)	0.721, 0.556, 0.039, (−0.021, 0.503)	0.103, –c (−)c
C16[1]CFU	0.891, 0.833, (0.823)	0.960, 0.985, (0.933)	0.069, 0.152, (0.110)
C12[2]CFU	0.876, 0.814, (0.804)	0.931, 0.871, (0.934, 0.494)	0.055, 0.057, (−)c
C16[1]CCPD	0.515, 0.355, (0.344)	0.844, 0.213, (0.064)	0.329, –0.142 (−0.280)
C12[2]CCPD	0.504, 0.318, (0.332)	0.925, 0.469, 0.157, (0.016, 0.416)	0.421, –c (−)c

^aResults with (U)B3LYP (normal print), (U)M06-2X (italics), and (U)CAM-B3LYP (parentheses).

^bThe HOMA values determined for the diene segments in the monocycles that contribute to the macrocyclic Baird aromaticity.

^cAs the HOMA values differ for the different M units within the compound in its T₁ state there is no distinct ΔHOMA(T₁–S₀).