Table 3. Relative Energies of the Lower-Lying Electronic States of [Cu(L1)₂]⁺ and [Cu(L2)₂]⁺ by NEVPT2-CASSCF (4,6) Calculations with the def2-TZVPP Basis Set at the Corresponding B3LYP + D3/def2-TZVP Structures for the ³A States and at the Experimental Crystal Structures.

		B3LYP + D3 structure		crystal structurea
complex	state	ΔECASSCF/eV	ΔENEVPT2/eV	ΔECASSCF/eV	ΔENEVPT2/eV
[Cu(L1)2]+	[112] 1A	0	0	0.001	0.162
	[121] 3A	0.013	0.036	0	0.160
	[121] 1A	0.116	0.221	0.103	0.358
	[112] 3A	0.142	0.276	0.155	0.471
	[211] 1A	1.557	0.128	1.911	0
	[211] 3A	1.557	0.141	1.914	0.020
[Cu(L2)2]+	[112] 1A	0	0	0	0
	[121] 3A	0.000	0.040	0.116	0.228
	[121] 1A	0.120	0.244	0.499	0.465
	[112] 3A	0.188	0.359	0.564	0.601
	[211] 1A	2.069	0.390	3.184	1.045
	[211] 3A	2.067	0.413	3.188	1.103

^aHydrogen atoms are optimized.