Abstract:A reliable first-principles description of singlet diradical character is essential for predicting nonlinear optical and magnetic properties of molecules. Since diradical and closed-shell electronic structures differ in their distribution of single, double, triple and aromatic bonds, modeling electronic diradical character requires accurate bond-length patterns, in addition to accurate absolute bond lengths. We therefore introduce structural diradical character, which we suggest as an additional measure for co… Show more
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