Table 2. Computed Total Triplet-State Energies (au) and Excitation Energies (eV) for the First Two Triplet States Relative to the Singlet Ground State^a.

	T1(X)		T1			T2
	MSDFT	ΔEKS	MSDFT	TDDFT	expb	MSDFT	TDDFT	exp
naphthalene	–385.63259	–0.00050	3.61	3.63	3.0	4.18	4.28	3.9
pentacene	–846.50452	–0.01088	1.03	1.32	0.86	2.17	2.50	>2.0
PCAb	–845.40970	–0.03489	3.68	4.32		4.42	4.53
TCNE	–447.31172	0.00000	2.86	2.86		5.66	5.16
t-DME	–307.35069	–0.00004	4.36	4.36		6.77	6.65
c-DME	–307.35079	–0.00026	4.33	4.33		6.29	6.14
MVE	–192.86691	0.00000	4.51	4.50	4.2	7.31	7.19	8.8
Me2C=O	–192.92376	0.00000	4.13	4.11	4.18	6.36	5.78	5.88
Me2C=O (S1)	–192.94603	–0.00001	2.66	2.63		4.30	3.70
pentacene (S1)	–846.51462	–0.00923	0.54	0.80		1.88	2.22

^aThe Minnesota M06-2X density functional is used.

^bReferences (124−128).