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魏亭宜-第七週作業

Use Spartan or WebMO to optimize the structure of the following molecule with B3LYP  theory with 6-31+G(d). Notice that different multiplicity might cause different structures, compare the energies of the structures too.

 

 

 multiplicity=singlet

multiplicity=triplet

Energy(kcal/mol)

-1,845,679

-1845696

 

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