Pages:　1　2　3　4　5　6　7　8　9　10

1. Illustration of analysis of atomic contribution to dispersion energy for zeolite with adsorbed toluene. Atoms of zeolite are colored by their contribution to dispersion interaction energy with toluene, only the ones with contribution more negative than -0.2 kcal/mol are shown as CPK style, while others are drawn as transparent licorice style. See Section 4.21.4 of Multiwfn manual on how to plot this map.

   

Previous Page