Quantum mechanical calculations for benzene dimer energies: Present problems and future challenges

Journal of Chemical Theory and Computation

Volumn 2, Issue 2, 2006, Pages 288-291

  Schweizer, W Bernd ^a   Dunitz, Jack D ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33748528519     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct0502357     Document Type: Article

References (21)

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13. For a recent compilation of experimental sublimation enthalpies, see Chickos, W. E.; Acree, W. E., Jr. J. Phys. Chem. Ref. Data 2002, 31, 537-698.
14. -1, then the sum over the cluster has to be divided by N, the number of molecules in the cluster. For an extended crystal, where all molecules can be regarded as equivalent, the same result is obtained by choosing an arbitrary reference molecule, summing over the N - 1 interactions with the remaining molecules, and then dividing by 2. If the molecules in the crystal are not equivalent, e.g., if Z′ > 1 or in a cocrystal, then the matter becomes more complicated.
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20. This information can be conveniently recovered from the Cambridge Structural Database (CSD), distributed by the Cambridge Crystallographic Data Centre, Cambridge, England (www.ccdc.cam.ac.uk), under the refcode BENZEN01.
21. In the four Pixel calculations (Table 2), the dispersion contribution to the binding energy is dominant and remains nearly constant. The largest energy changes occur in the repulsion contribution, which increases with the expansion of the basis set.