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(a) TD-B3LYP* and (b) CASPT2-calculated PESs for [Fe(terpy)2]2+ (3) along a combined coordinate, which connects the LS and HS minima. (In the case of a, the triplet states were computed using a triplet reference state.) The notation for each calculated state refers to the D2d point group symmetry. The zero value of the energy scale is set to the minimum of the 1A1 potential.
