Table 2. Energies (eV) of the Diabatic States (E_ii^D) from Different Diabatization 12-State Models, Compared with the Adiabatic Energies with the Same Predominant Character Obtained with TD-DFT (E_m) and via Diagonalization of the LVC Hamiltonians (E_m^A,LVC) and the TD-DFT Adiabatic Energies of the Local Excitations for the Isolated Single Bases or the Single Bases in the Presence of the RESP Charges of the Other Base^a.

		base pair					single base
		TD-DFT	FrD(MMref)		FrD		TD-DFT
							MMref	isolated
ad. state m/diab state i	character	EmA,DFT	EiiD	EmA,LVC	EiiD	EmA,LVC	EmA,DFT	EmA,DFT
1	T(ππ*1)	5.32	5.34	5.33	5.35	5.33	5.35	5.39
2	T(nOπ*1)	5.36	5.41	5.41	5.42	5.41	5.29	5.17
3	A(La)	5.45	5.46	5.46	5.48	5.46	5.50	5.51
4	A(Lb)	5.56	5.57	5.57	5.58	5.57	5.59	5.60
5	A(nNπ*1)	5.66	5.68	5.67	5.76	5.68	5.64	5.45
6	A → T (CT)	6.08	6.14	6.14	6.16	6.16
7	A(nNπ*2)	6.14	6.15	6.15	6.20	6.21	6.16	6.05
8	T(nOπ*2)	6.44	6.44	6.44	6.45	6.45	6.40	6.44
9	A(nNπ*3)	6.61	6.62	6.63	6.59	6.65	6.59	6.42
10	T(ππ*2)	6.63	6.66	6.64	6.66	6.66	6.75	6.83
11	T(ππ*3)	6.73	6.74	6.73	6.74	6.73	6.71	6.66
12	A(ππ*3)	6.81	6.77	6.81	6.76	6.82	6.78	6.76

^aCalculated at the equilibrium geometry of AT in C_s symmetry by CAM-B3LYP/6-31G(d).