The correct prediction of the ground state spin multiplicities in the present study was an important problem that showed a large dependence on the chosen functional. At a fundamental level, the assignment of the correct ground state can provide mechanistic insights and even guide catalyst design to stabilize specific states with the desired reactivities. When experimental data are lacking, the spin multiplicities are often assumed from previous computational works, inferred based on theoretical arguments, or even calculated during geometry optimizations at lower levels of theory.