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March 31, 2020

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Author Message
David Kim
Unregistered guest
Posted on Saturday, June 09, 2007 - 11:51 am:   

Is there anyway to show the lone pairs of a molecule with WebMO?
JR Schmidt
Username: Schmidt

Post Number: 13
Registered: 11-2006
Posted on Sunday, June 10, 2007 - 6:42 pm:   

Of course, the concept of lone pairs is a bit ambiguous. If you mean lone pairs in the VSEPR sense, where ARE used implicitly in the 'cleanup' mechanism in the Editor, then no, there is no way to display these.

One can also take a more 'quantum' approach, and use the Natural Bonding Orbital method (implemented in Gaussian, etc.) to calculate orbitals which could be categorized as lone pairs. These could then be visualized with WebMO Pro.

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