Table 9. Adiabatic Triplet State Energies E(T₁) in kcal/mol^a.

macrocycle	(U)B3LYP	(U)M06-2X	(U)CAM-B3LYP
[6]CPP	31.5	43.5	39.1
[7]CPP	37.6	47.5	43.2
[8]CPP	42.2	52.0	46.3
MB[6]CPP	34.1	46.1	43.9
MB[7]CPP	39.3	50.7	47.7
MB[8]CPP	42.2	60.0	62.1
[6]CFU	30.5	43.0	39.0
[7]CFU	30.8	44.1	54.9
[8]CFU	28.8	41.2	37.3

^aTriplet energies calculated as the absolute free energy differences between the minima in the S₀ and T₁ states.