Unit of DFT energy calculation


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Just Got Here
basically you're not generating the bond energy here, well you are but you also have the energy to put the electrons in all of the other orbitals (the various non bonding orbitals) the best way to get a bond energy is probably to do a scan along the bond and see how the energy changes, it should generate a bond dissossiation curve which you can then use to judge what the bond energy is