 | Acta Crystallographica Section E Acta Crystallographica Section E CRYSTALLOGRAPHIC COMMUNICATIONS |
journal menu
![[Figure 3]](zl2767fig3mag.jpg)
|
|
Figure 3
Molecule pairs Ia/Ib: x − 1, y, z (top) and x + 1, y, z (bottom). Values of energies by pair: Etot = −55.9 kJ mol−1, Ecoul = −21.4 kJ mol−1, Epol = −10.0 kJ mol−1, Edisp = −79.5 kJ mol−1 and Erep = 55.0 kJ mol−1. Interaction energies were calculated using PIXEL3.1 (Gavezzotti, 2003  , 2008) based on densities computed with G09 using the mp2/6–31** level of theory. |
![[Figure 3]](zl2767fig3.jpg)
| CRYSTALLOGRAPHIC COMMUNICATIONS |
ISSN: 2056-9890
Open 
access
access
