Table 1. Benchmarking Gas-Phase TDA Q-Band Energies Using Seven Different Functionals and 6-31G(d) Basis Sets with Observed Energies for Six Different Phthalocyanines Optimized in Gas Phase at the BP86/def2-SVP+D3BJ Level of Theory.

	exp. (eV)a	B3LYP	BP86	CAM-B3LYP	LC-BLYP	M06	TPSSh	ωB97X
H2Pc	1.77	2.22	2.11	2.21	2.14	2.18	2.20	2.15
	1.87	2.29	2.18	2.29	2.24	2.24	2.27	2.24
H2[(α-MeO)8Pc]	1.61	1.96	1.65	2.05	2.01	1.96	1.87	2.02
	1.65	1.98	1.68	2.06	2.03	1.99	1.89	2.04
H2[(β-MeO)8Pc]	1.76	2.16	1.96	2.19	2.13	2.14	2.12	2.14
	1.86	2.23	2.08	2.27	2.23	2.20	2.18	2.23
ZnPc	1.83	2.28	2.17	2.28	2.23	2.23	2.26	2.22
Zn[(α-MeO)8Pc]	1.65	2.05	1.76	2.15	2.12	2.05	1.97	2.12
Zn[(β-MeO)8Pc]	1.83	2.21	1.97	2.25	2.21	2.18	2.16	2.21

^aUV–vis spectra measured in chloroform.