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Evolution of the energy difference between the ground state (da* hole) and the excited state (dπ* hole) with elongation of the Fe-O bond. (Inset, bottom left) The contour of the ground state LUMO that has 30% ‘O’ character in dσ*. (Inset, top right) The contour of the excited state LUMO, which has 80% ‘O’ character in dπ*. Both contours are at an Fe-O bond length of 1.62Å.
