Table 3. Calculated Excitation Energy, Oscillator Strength, and Rotatory Strength for First Three Transitions in Brominated [2.2]Paracyclophanes 1–2^a.

cyclophane	method	E1	f1	R1	E2	f2	R2	E3	f3	R3
1	RI-CC2	4.27	0.0001	–1.9	4.57	0.0008	–1.2	5.03	0.013	–86
	RI-ADC(2)	4.27	0.0001	–2.9	4.58	0.0007	–1.8	5.02	0.015	–87
	SAC-CI	3.17	0.0001	–3.2	3.55	0.002	+4.6	4.17	0.009	–74
	M06-2X	4.47	0.0001	–3.9	4.80	0.001	–1.0	4.96	0.012	–83
	CAM-B3LYP	4.46	0.0002	–4.8	4.78	0.001	–4.8	4.91	0.010	–39
	BHLYP	4.54	0.0003	–7.6	4.82	0.002	–20	4.96	0.006	–15
p-2	RI-CC2	4.19	0.0002	+2.8	4.50	0.001	–13	4.91	0.031	–98
	RI-ADC(2)	4.19	0.0001	+1.8	4.50	0.001	–14	4.89	0.041	–109
	SAC-CI	3.11	0.0003	+1.4	3.48	0.001	–6.6	4.04	0.028	–83
	M06-2X	4.43	0.0006	+3.5	4.71	0.002	–27	4.88	0.035	–134
	CAM-B3LYP	4.41	0.0003	+1.6	4.69	0.003	–25	4.83	0.026	–71
	BHLYP	4.50	0.0003	–1.8	4.75	0.013	–37	4.87	0.011	–49
m′-2	RI-CC2	4.27	0.0001	+3.5	4.54	0.0005	–1.1	4.99	0.039	–143
	RI-ADC(2)	4.27	0.0001	+2.8	4.55	0.0005	–1.3	4.98	0.041	–148
	SAC-CI	3.19	0.0001	+1.5	3.53	0.001	+0.8	4.12	0.024	–130
	M06-2X	4.50	0.0002	+6.6	4.80	0.001	–0.3	4.95	0.033	–130
	CAM-B3LYP	4.48	0.0001	+4.1	4.78	0.0001	–1.2	4.90	0.027	–64
	BHLYP	4.57	0.0001	+2.9	4.84	0.009	–23	4.95	0.015	–26
o′-2	RI-CC2	4.27	0.0001	+1.1	4.54	0.0001	+0.7	5.00	0.034	–132
	RI-ADC(2)	4.27	0.0001	+0.4	4.54	0.0001	+0.5	4.98	0.038	–138
	SAC-CI	3.28	0.0001	+0.1	3.61	0.001	+4.7	4.21	0.024	–124
	M06-2X	4.50	0.0002	+3.2	4.79	0.0001	+1.1	4.96	0.029	–115
	CAM-B3LYP	4.48	0.001	+1.1	4.76	0.0003	–3.6	4.92	0.023	–50
	BHLYP	4.57	0.0001	–0.6	4.83	0.007	–23	4.97	0.013	–14

^aCalculated n-th excitation energy (E_n in eV), oscillator strength (f_n), and rotatory strength (R_n) at the RI-CC2/def2-TZVPP, RI-ADC(2)/def2-TZVPP, SAC-CI/def2-TZVP, or TD-DFT/def2-TZVP level. Excitation energies and intensities were not shifted or scaled.