Figure 7
Molecule pairs Va/Vb: −x + , y + 1, z − (left) and −x + , y + 1, z + (right). Values of energies by pair: Etot = −14.5 kJ mol−1, Ecoul = −5.0 kJ mol−1, Epol = −2.5 kJ mol−1, Edisp = − 23.4 kJ mol−1, Erep = 16.4 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. |