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Effect of a nonzero quadratic Jahn–Teller effect on the ground-state APES. (a) Linear JT effect, (b) linear and quadratic. For clarity, only the lower surfaces are shown. Note: in generating these surfaces SOC has not been incorporated, following the hierarchical DFT treatment below. For 1, Qε is defined as a B–Fe–N bend within the Cs plane of symmetry toward or away from one of the carbene atoms, while Qθ is defined as an B–Fe–N bend orthogonal to Qε.
