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 |
