Figure 5
Molecule pairs IIIa/IIIb: (x + , −y + , z + 1 (top) and x − , −y + , z + 1 (bottom). Values of energies by pair: Etot = −30.0 kJ mol−1, Ecoul = −11.3 kJ mol−1, Epol = −4.5 kJ mol−1, Edisp = −36.0 kJ mol−1, Erep = 21.8 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. |