3c-2e bonding in Diborane B2H6. Requires Orca and MultiWFN


Load B2H6 from the inorganics folder of the library.



Click the Orca toolbar button and NewInput on the Orca menu. Select Energy (to save time) and click Run
When Orca has stopped running click End Orca and click the MultiWFN button and select option 1 on dialog31 and click OK,
press 0 and enter to start the MO plot and you will see that the 3c-2E bond is orbital 5.



 

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