Differences

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--- properties [2026/06/15 10:15] – Michael Böhme
+++ properties [2026/06/24 11:30] (current) – [Molecular properties] Michael Böhme
@@ Line 1: / Line 1: @@
-====== Calculation ======
+====== Calculation of Properties ======
-Besides shapeXT's abilities to render 3D molecular structures, it is able to calculate a certain amount of structural and molecular properties.
+Besides shapeXT's abilities to render crystal structures and molecules, it is able to calculate a certain amount of structural and molecular properties. Here is a list of implemented properties and methods that can be calculated with shapeXT:
+\\
 ===== Molecular properties =====
-  * Atomic charges (QEq, QEq-H)
+  * Atomic charges (QEq, QEq-H)((A. K. Rappe, W. A. Goddard III, //J. Phys. Chem.//, 1991, **95**, 3358–3363. [[https://doi.org/10.1021/j100161a070|doi:10.1021/j100161a070]]))
   * Bond angles and distances
   * Bond valence sum
   * Chemical formula
   * CHN analysis
-  * Contact surface and void space
+  * Contact surface, void space, and vdW surface
-  * Dipole moment
+  * Dipole moment (from atomic charges)
   * Molecular weight
   * Moments of inertia
+  * Promolecule electron density
 \\