第七周作業(2022/10/18)
第七周作業
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.
|
|
square planar |
tetrahedral |
square planar- tetrahedral |
|
Energy(kcal/mol) |
-23585920 |
-23584240 |
1,680 |
Check and correct the data in our homework these weeks.
Plot the eletron density of He and He- and use MP2 theory with d-aug-cc-pVTZ and aug-cc-pVTZ basis sets.