Chemistry Reference
In-Depth Information
2
Fig. 8 Contour plot representations of
(
r
) of AMCHA in the plane spanned by the atoms of
the carboxylate group (
black lines
negative,
green lines
positive values). The geometries are
optimized for the crystal (
left
) and the protein (
right
), respectively. The environment in which the
EDs are computed is also indicated
r
r
and smaller than 5% for the Laplacians (Tables
13
and
14
). Again it is found that the
ED is less affected than the Laplacian and the related eigenvalues of the Hessian of
the density. This underlines that the ED is a rather insensitive property.
The results from above show that the calculated topological properties of the ED
exhibit small but systematic changes due to the environment. Thus, the question
