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Diagram of the spin-unrestricted KS molecular orbitals for the quintet states of [Fe(terpy)2]2+ for 5E, and both the highly symmetric (D2d) and the Jahn–Teller distorted (C2) form is also shown. (Note that in a rigorous description the latter should be denoted as 5B in C2 symmetry.) The energy levels (top) as well as the 3D representation (bottom) of the most relevant MOs of the 5B2 and 5E states with relevant 3d character are shown.
