The definition of molecular volume depends on how we define the range of molecules. Usually we define the volume enclosed by the molecular van der Waals surface as the molecular volume, also known as the van der Waals volume of the molecule. The most commonly used van der Waals surface is the 0.001 electrons/ proposed by Bader. Bohr3 electron density constitutes the isosurface (in the gas phase).
The atoms in a molecule can be regarded as small spheres with van der Waals radius as the radius. These small spheres are piled together, connecting the surfaces of different spheres to form a continuous surface. This surface is called the van der Waals surface, which is a closed curved surface that envelops the entire molecule. However, due to the charge transfer in the molecule, the van der Waals surface defined by this method is inaccurate. The commonly used van der Waals surface is the isosurface composed of 0.001 electrons/Bohr3 electron density proposed by Bader (generally in In the gas phase, 0.001 electrons/Bohr3 is used, and in the condensed phase, 0.002 electrons/Bohr3).
Our calculation process is as follows:
Molar volume = 348.493 bohr**3/mol in the 9th line gives the final calculated molecular volume: 348.493 Bohr3.
|Project name||Molecular Volume Calculation Service|
|Samples requirements||Our molecular volume calculation service requires you to provide specific requirements.|
|Cycle||Decide according to your needs.|
|Service including||We provide you with raw data and analysis service.|
In actual research, if you use the default settings, it is likely to cause large errors. If computing resources allow, you should ensure a larger number of random points. It is also not recommended to set a small random number of points and then calculate the average value multiple times.
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