MolQuO
Quantitative Quadrant-Diagram Representation of Molecular Systems
REFERENCES:
Chem. Eur. J.
2012
,
18
, 995
;
Chem. Eur. J.
2012
,
18
, 14026
.
Select your input file
XYZ - cartesian coordinates format:
Select alignment hypothesis
Center on Origin (0, 0, 0)
Align with an Axis (0, 0, +z)
Align with a Plane (0, -y, +z)
Calculate Quadrant Occupation:
distance-weighted Volume (V
W
)
Exclude atoms from calculation:
Modify Parameters
k
:
l
:
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