Faculty for Chemistry and Pharmacy - Group of Prof. Zipse
 

Molekülorbitale des Enolat-Anions von Acetaldehyd (Cs)
[HF/6-31G(d) Niveau, Energien in hartree]


 

+0.749    mo18 (A')

+0.682    mo17 (A')

+0.559    mo16 (A')

+0.506    mo15 (A')

+0.483    mo14 (A')

+0.474    mo13 (A'')



-0.053    mo12 (A'')

-0.137    mo11 (A')

-0.264    mo10 (A'')

-0.283    mo9 (A')

-0.341    mo8 (A')

-0.392    mo7 (A')

-0.507    mo6 (A')

-0.736    mo5 (A')

-1.068    mo4 (A')



-10.943    mo3 (A')

-11.047    mo2 (A')

-20.238    mo1 (A')


Eingabedatei für diese Rechnung