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. 2020 Aug 13;11(37):10078–10091. doi: 10.1039/d0sc03665j

Absolute values of the intermolecular HOMO⋯HOMO interaction energies (|βHOMO–HOMO|, eV) in the (rac)- and [(S,S)-DM-EDT-TTF]3Ta2F10O salts.

Interaction (type) (S,S)- (rac)-
I (B–C) 0.8698 0.9422
II (A–C) 0.6637 0.7115
III (A–B) 0.4913 0.4450
IV (B–C) 0.0740 0.0796
V (B–B) 0.0198 0.0257
VI (B–C) 0.0702 0.0796 (=IV)
VII (A–C) 0.0051 0.0139
VIII (A–A) 0.0440 0.0479
IX (A–C) 0.0193 0.0139 (=VII)
X (B–C) 0.0702 (=VI) 0.0797
XI (B–B) 0.0198 (=V) 0.0254
XII (B–C) 0.0740 (=IV) 0.0797 (=X)
XIII (A–C) 0.0193 (=IX) 0.0212
XIV (A–A) 0.0440 (=VIII) 0.0499
XV (A–C) 0.0051 (=VII) 0.0212 (=XIII)