Table 6.

Löwdin Spin-up Minus Spin-down Population on Iron, Oxygens, and Trans Thiolate Sulfur in the SOR Active Site for the Intermediate and High Spin States of the Iron–Peroxo Complex

method	$q_{\text{Fe}}$	$q_{\text{proximal O}}$	$q_{\text{distal O}}$	$q_{{\text{O}}_2}$	$q_{\text{S}}$
Intermediate Spin State
PBE	3.03	0.21	−0.41	−0.19	−0.04
$\text{PBE}+U$	3.82	−0.31	−0.11	−0.42	−0.36
B3LYP	3.18	0.03	0.00	0.03	−0.29
High Spin State
PBE	3.97	0.29	0.05	0.34	0.36
$\text{PBE}+U$	4.24	0.22	0.03	0.25	0.27
B3LYP	4.16	0.20	0.03	0.23	0.31