Doppeldecker "C" model: Unterschied zwischen den Versionen

Version vom 26. Mai 2010, 17:38 Uhr

All calculations on the B3LYP/6-311+G* level. Diffuse functions are important for the anions.

Molecular coordinate system has different axises than you think.

Dipole moment (field-independent basis, Debye):
   X=    -0.6892    Y=    -0.6504    Z=     0.0000  Tot=     0.9476

 ... polar still running

 Dipole=-3.4916569,-0.4924172,0.0

 ... polar still running

@@ Zeile 35: / Zeile 35: @@
 === ESP (Merz Kollman) ===
-[[Datei:Doppeldecker_modell_cis_neutral_esp-numbers.png]]
-[[Datei:Doppeldecker_modell_cis_neutral_esp-colors.png]]
 <gallery widths=500px heights=300px>