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. Author manuscript; available in PMC: 2010 Jul 29.
Published in final edited form as: J Am Chem Soc. 2009 Jul 29;131(29):10092–10106. doi: 10.1021/ja901150j

Figure 6.

Figure 6

Calculated spin-spin (SS) contribution to the ZFS parameter DI for the dinitroxyl as a function of the constrained central torsion, employing the EPR-II basis set. Results are given for DI (black filled lower triangles), Coulomb-like contribution ( DJI, black filled upper triangles) and exchange-like contribution ( DXI, black filled circles).