Not all density functionals are created equal: the case of the missing electron in the oxidized [W–WO]7+ core

Abstract

The location of the unpaired electron in the new mixed-valent (W₂)^IV,V trication [W₂O(dpa)₄]³⁺ presents a challenge for DFT methods. EPR spectroscopy confirms the unpaired electron to be in the W(V)–oxo unit, in agreement with the predictions of hybrid functionals B3LYP and TPSSh, but contrary to the predictions of non-hybrid functionals.