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@ARTICLE{Cui:153301,
      author       = {Cui, Zhong-hua and Lischka, Hans and Mueller, Thomas and
                      Plasser, Felix and Kertesz, Miklos},
      title        = {{S}tudy of the {D}iradicaloid {C}haracter in a
                      {P}rototypical {P}ancake-{B}onded {D}imer: {T}he {S}tacked
                      {T}etracyanoethylene ({TCNE}) {A}nion {D}imer and the
                      {N}eutral ${K}_2{TCNE}_2$ {C}omplex},
      journal      = {ChemPhysChem},
      volume       = {15},
      number       = {1},
      issn         = {1439-4235},
      address      = {Weinheim},
      publisher    = {Wiley-VCH Verl.},
      reportid     = {FZJ-2014-02944},
      pages        = {165 - 176},
      year         = {2014},
      abstract     = {The π-bonded tetracyanoethylene anion dimer
                      $(TCNE_2^2−)$ and the neutral $K_2TCNE_2$ system have been
                      investigated to obtain new insights into the unique features
                      of two-electron multicenter (2e–mc) π-pancake bonding.
                      The inter-radical interaction leads to a significant
                      diradicaloid character described by two singly occupied
                      molecular orbitals (SOMOs) of the monomers. A highly
                      correlated approach, the multireference averaged quadratic
                      coupled-cluster (MR-AQCC) method, has been used to achieve a
                      balanced description of the different types of electron
                      correlation that occur in this system. The analysis of the
                      interaction energies for the two systems in the singlet and
                      the lowest triplet states and of the unpaired electron
                      densities demonstrate the importance of diradical π bonding
                      in addition to the conventional van der Waals interactions
                      that occur in intermolecular interactions. In this analysis,
                      the separation of the repulsive Coulomb interaction energies
                      from the remaining terms turned out to be a crucial
                      prerequisite to achieve consistent results. Our calculations
                      also confirm that the driving force behind the energetic
                      stability of the pancake bonds predominantly derives from
                      the overlap of the SOMO–SOMO bonding interaction.},
      cin          = {JSC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {411 - Computational Science and Mathematical Methods
                      (POF2-411)},
      pid          = {G:(DE-HGF)POF2-411},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000329510500008},
      pubmed       = {pmid:24254985},
      doi          = {10.1002/cphc.201300784},
      url          = {https://juser.fz-juelich.de/record/153301},
}