Faculty for Chemistry and Pharmacy - Group of Prof. Zipse
 

Molekülorbitale von Sauerstoff (Triplett)
[ROHF/6-31G(d) Niveau, Energien in hartree]


mo10 (sgu)
+0.512



-0.126    mo8 (pig)    mo9 (pig)    -0.126

-0.686    mo6 (piu)    mo7 (piu)    -0.686

mo5 (sgg)
-0.733

mo4 (sgu)
-1.050

mo3 (sgg)
-1.678



mo2 (sgu)
-20.727

mo1 (sgg)
-20.728