title: Not all density functionals are created equal: the case of the missing electron in the oxidized [W-W≡O](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.
authors.affiliation: Department of Chemistry, University of Wisconsin-Madison, 1101 University Ave., Madison, WI, USA. berry@chem.wisc.edu.
authors.forename: David W
authors.initials: DW
authors.lastname: Brogden
authors.forename: John F
authors.initials: JF
authors.lastname: Berry