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. Author manuscript; available in PMC: 2012 Nov 23.
Published in final edited form as: J Am Chem Soc. 2011 Oct 28;133(46):18656–18662. doi: 10.1021/ja203780t

Table 2.

% S3p Mixing in the Calculated Models

S3p Mixing in unoccupied manifold
Fe-μ3Ssulfide Fe-Sthiolate Total
Model A 380 121 501
Model B 369 90 459
Model C 377 84 461
Model D 369 111 480