Faculty for Chemistry and Pharmacy - Group of Prof. Zipse
 

Molekülorbitale von Acrolein (CS)
[HF/6-31G(d) Niveau, Energien in hartree]


 

+0.308    mo20 (A')

+0.261    mo19 (A')

+0.251    mo18 (A')

+0.247    mo17 (A'')

+0.099    mo16 (A'')



-0.397    mo15 (A'')

-0.424    mo14 (A')

-0.546    mo13 (A'')

-0.556    mo12 (A')

-0.606    mo11 (A')

-0.667    mo10 (A')

-0.672    mo9 (A')

-0.787    mo8 (A')

-0.881    mo7 (A')

-1.086    mo6 (A')

-1.404    mo5 (A')



-11.249    mo4 (A')

-11.263    mo3 (A')

-11.332    mo2 (A')

-20.564   mo1 (A')