Differences

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--- properties [2026/06/15 10:23] – Michael Böhme
+++ properties [2026/06/24 11:30] (current) – [Molecular properties] Michael Böhme
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 ====== Calculation of 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 that can be calculated with shapeXT:
+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:
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   * 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