Molecular Volume

I tried using the page at http://www.chemicalize.org/ to calculate molecular volume.  I could not figureout where the result in the 'Molecular 'Property' view.

Please let me know the "directions" to molecular volume.

Thanks,

Piyasiri A.

Hi Asoka,

On chemicalize.org, molecular volume is available in the Geometry box of the properties viewer. Please see the attached screenshot for an example.

By default, geometry isn't calculated when the webpage loads for performance reasons, but you can click on the Calculate button inside the geometry box to request the calculation and the results should appear within a few seconds.

Thank you for your last response.

Please let me know the model and the basis set used for the calculation of molecular volumes.

Also, please let me know how to reference this calculation in a publication.

 

Thanks again,

Asoka

Dear Asoka, 

The algorithm implemented in the Geometry Plugin wasn't taken from a publication, it was our own invention. 

There is a description of the method under the following forum topic:

https://www.chemaxon.com/forum/ftopic7683.html&view=next&sid=ce8841bb2d1c4b63b2f7fd91bcaf85a0

Please refer to the calculation simply as ChemAxon's own calculation method for calculating Van der Waals

volumes in the Geometry Plugin and use the references that are given for the appropriate products (Marvin) below:

https://www.chemaxon.com/forum/ftopic977.html 

Best regards,

Daniel