Skip to main content
. Author manuscript; available in PMC: 2013 Jan 12.
Published in final edited form as: J Phys Chem A. 2011 Dec 12;116(1):582–591. doi: 10.1021/jp208230g

Figure 7.

Figure 7

Geometry scans for the approach of the dioxygen on the sulfur atom starting at a S–O distance of over 6 Å. Also shown is the geometry of the minimum point of the scan for the singlet, triplet and quintet spin states with the Fe–O distance (RFeO) given in angstroms.