Chemistry Reference
In-Depth Information
Fig. 2 Residual ED maps in the plane of the carboxylate group in
-
glycine
(
r
C
r
SPA
)atthe
B3LYP/QZ4P level). (a) Stockholder pseudoatom with numerical
m
-dependent RDFs; (b)
restricted stockholder pseudoatom with
m
-independent numerical RDFs; (c) best-standard model
with
m
-independent RDFs each fitted by a single Slater function. Contours are drawn in steps of
0.05 e/
˚
3
;
solid
positive,
dotted
negative. From
left
to
right
, the level of expansion is increasing
from
L
a
¼
0to
L
¼
4
7 X-Ray Data Analysis with Theoretical Stockholder
Pseudoatoms
The direct-space projection technique described above not only provides an efficient
validation tool to access the bias in experimental properties but also helps design
new data-refinement strategies. A possible protocol for extracting the “left-over”
