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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

Calculated spin-spin (SS) contribution to the ZFS parameter D^I from the 1–4 center contributions defined in Table 2 for the truncated dinitroxyl as a function of the constrained central torsion, employing the EPR-II basis set. Results are given for D^I (black filled upper triangles), 1-center-Coulomb- (+), 2-center-Coulomb- ( $D_{2 c C}^{I}$ , black filled lower triangles), 2-center-Exchange- (grey filled lower triangles), 2-center-Hybrid- (open lower triangles), 3-center-Coulomb- ( $D_{3 c C}^{I}$ , black filled circles), 3-center-Exchange- (open circles) and 4-center-integral contribution (x).