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@ARTICLE{Sedlak:281888,
      author       = {Sedlak, Robert and Kolář, Michal H. and Hobza, Pavel},
      title        = {{P}olar {F}lattening and the {S}trength of {H}alogen
                      {B}onding},
      journal      = {Journal of chemical theory and computation},
      volume       = {11},
      number       = {10},
      issn         = {1549-9626},
      address      = {Washington, DC},
      publisher    = {American Chemical Society (ACS)},
      reportid     = {FZJ-2016-01550},
      pages        = {4727 - 4732},
      year         = {2015},
      abstract     = {The effect of polar flattening on the stability of 32
                      halogen-bonded complexes was investigated by utilizing
                      CCSD(T)/CBS, DFT, and DFT-SAPT/CBS methods. It is shown that
                      the value of polar flattening increases with the decreasing
                      value of studied isodensity. For the complexes investigated,
                      the polar flattening based on the isodensity of 0.001 au
                      reaches 0.2–0.3 Å and $10–15\%$ in absolute and
                      relative values, respectively. These geometrical changes
                      induce differences in the stabilization energy up to
                      $20\%.$},
      cin          = {INM-9 / IAS-5},
      ddc          = {540},
      cid          = {I:(DE-Juel1)INM-9-20140121 / I:(DE-Juel1)IAS-5-20120330},
      pnm          = {574 - Theory, modelling and simulation (POF3-574)},
      pid          = {G:(DE-HGF)POF3-574},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000362921700021},
      pubmed       = {pmid:26574261},
      doi          = {10.1021/acs.jctc.5b00687},
      url          = {https://juser.fz-juelich.de/record/281888},
}