. Author manuscript; available in PMC: 2014 Nov 20.

Published in final edited form as: J Am Chem Soc. 2013 Nov 11;135(46):17417–17431. doi: 10.1021/ja4078717

Table 4.

Per Cu Mülliken Population in the α Plus β Unoccupied Orbitals from Spin-Unrestricted Calculations of 1 and 2. Spin Expectation Values Given in Parenthesis.

Functional	1 (LUMO)	2 (LUMO & LUMO+l)^a
BP86	45 (0.00)	66 (0.00)
10% HF	49 (0.45)	68 (0.00)
B3LYP	57 (0.61)	71 (0.00)
38% HF	70 (0.90)	76 (0.00)

Numbers reported here are for two holes per 3d⁸ Cu(III).