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Cover Image, Volume 117, Issue 7
Publication year - 2017
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25248
Subject(s) - cover (algebra) , stacking , face (sociological concept) , citation , image (mathematics) , computer science , volume (thermodynamics) , theoretical physics , information retrieval , theoretical computer science , physics , library science , sociology , quantum mechanics , artificial intelligence , nuclear magnetic resonance , social science , engineering , mechanical engineering
In article e25345, Weizhou Wang and colleagues extensively investigate the face‐to‐face eclipsed, face‐to‐face staggered and parallel‐displaced configurations of the complexes C 6 H 6 …C 6 X 6 (X = F, Cl, Br, and I) by employing the state‐of‐the‐art quantum chemical calculations. The cover image features different stacking modes of C 6 H 6 with C 6 X 6 . It was found that the results calculated at the PBE0‐D3/def2‐TZVPP and SCS‐SAPT0/aug‐cc‐pVDZ levels of theory are in excellent agreement with the gold‐standard CCSD(T)/CBS values. (DOI: 10.1002/qua.25345 )