Table 1. Comparison of Vertical Transition Energies Using the Time and Energy Averaged Spectra from the Trajectories at 298 K, Employing the OM2/MNDO Method with Experimental Data.

		S1		S2		S3
molecule	method	λ [nm]	f	λ [nm]	f	λ [nm]	f
sT	OM2/MNDO	284	0.006	265	0.002	257	0.000
	experiment	251		221
	character	n–π*		n–π*		n–π*
AT	OM2/MNDO	273	0.000	240	0.005	236	0.002
	experiment	262		221
	character	n–π*		n–π*		π–π*
DT	OM2/MNDO	283	0.055	234	0.004	227	0.000
	experiment	258		205
	character	π–π*		n–π*		n–π*
TT	OM2/MNDO	243	0.000	231	0.003	225	0.000
	experiment	241		206
	character	π–π*		n–π*		n–π*
5AC	OM2/MNDO	295	0.000	258	0.052	240	0.004
	experiment	250		226		205
	character	n–π*		π–π*		n–π*
Cyt	OM2/MNDO	286	0.065	264	0.000	236	0.064
	experiment	274	0.069	237	0.001	206	0.003
	character	π–π*		n–π*		n–π*