Table 4.

Spin Density in the (Small) Model of the SOR Active Site for the Intermediate- and High-Spin States^a

method	$q_{\text{Fe}}$	$q_{\text{proximal O}}$	$q_{\text{distal O}}$	$q_{{\text{O}}_2}$	$q_{\text{S}}$
Intermediate Spin State
PBE	2.94	0.02	−0.09	0.07	0.03
$\text{PBE}+U$	3.89	−0.43	−0.54	−0.97	0.02
B3LYP	3.72	−0.39	−0.53	−0.92	0.07
High Spin State
PBE	3.76	0.49	0.40	0.89	0.12
$\text{PBE}+U$	3.88	0.48	0.54	1.02	0.02
B3LYP	3.77	0.49	0.51	1.00	0.06

^aLöwdin spin-up minus spin-down populations ($q$) on iron, oxygens, and sulfur are reported.