. Author manuscript; available in PMC: 2011 Apr 19.

Published in final edited form as: Inorg Chem. 2010 Apr 19;49(8):3629–3645. doi: 10.1021/ic9020993

Table 4.

Mulliken population analysis of molecular orbitals from a spin-unrestricted BP86 calculation of 2 in the BS (S = 2) state.

orbital	level	occ	E(eV)	Cu	O₂	Fe	rest
α283	Cu – O₂π*_σ	0	-5.653	41.4	29.6	9.7	19.3
β285	Fe x²-y²	0	-4.021	0.3	2.5	68.3	28.9
b284	Fe xz	0	-4.508	2.4	18.5	61.9	17.2
β281	Fe z²	0	-5.121	1.2	5.9	75.6	17.3
β280	Fe yz	0	-5.511	0.6	5.6	72.6	21.2
β279	Fe xy - O₂π*_ν	0	-5.834	0.5	13.4	80.5	5.7

		spin density		-0.56	0.10, -0.19	0.85