Dichtefunktionalberechnungen der Potentialhyperfläche des 11-Annulenanion: Unterschied zwischen den Versionen

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  '''177'''    -266529.0420 21.042 117.2 Hückel   - 00011001111 C1
  '''177'''    -266529.0420 21.042 117.2 Hückel   - 00011001111 C1
  '''215'''    -266528.5256 21.558 117.5 Hückel    - 00110011011 C1
  '''215'''    -266528.5256 21.558 117.5 Hückel    - 00110011011 C1
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Version vom 8. Juni 2009, 14:22 Uhr

Dichtefunktionalberechnungen auf KMYLYP, BH&HLYP und B3LYP mit 6-311+G** 

Berechnungen auf KMLYP
Absolute und relative Energien (einschließlich ZPE-Korrekturen) in [kcal/mol] wurden  
wie die Schwingungsmoden-Analyse, CANE-Deskriptoren und Punktgruppe auf KMLYP/6-311+G**
berechnet. 
Nr.    E(kcal/mol) Erel(kcal/mol)ZPE   Topologie   v	  CANE	       PG

5      -266550.0837	0	117.9	Hückel	   -	00001100011	C2
53     -266546.9116	3.172	117.6	Möbius	   -	00001000011	C1
57     -266544.9958	5.088	117.3	Hückel	   -	00010100011	Cs
13     -266641.2546	8.829	117.3	Hückel	   -	00000100001	C1
21     -266538.6894	11.394	117.5	Möbius	   -	00000100011	C1
33(5b) -266538.5363	11.547	117.5	Hückel	   -	00001100011     C1
153    -266538.4867	11.597	117.7	Möbius	   -	00000000001	C2
37     -266528.8783	21.205	117.5	Möbius	   -	00010110011	C1
177    -266529.0420	21.042	117.2	Hückel	   -	00011001111	C1
215    -266528.5256	21.558	117.5	Hückel     -	00110011011	C1


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