Dichtefunktionalberechnungen der Potentialhyperfläche des 11-Annulenanion
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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
| Struktur | Jmol-Ansicht | Dateilink |
| 5 | <jmol>
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Datei:ANN11.kmlyp.6311pGds.5.xyz |
| 53 | <jmol>
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Datei:ANN11.kmlyp.6311pGds.53.xyz |
| 57 | <jmol>
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Datei:ANN11.kmlyp.6311pGds.57.xyz |
| 13 | <jmol>
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Datei:ANN11.kmlyp.6311pGds.13.xyz |
| 21 | <jmol>
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Datei:ANN11.kmlyp.6311pGds.21.xyz |
| 33 | <jmol>
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Datei:ANN11.kmlyp.6311pGds.33.xyz |
| 153 | <jmol>
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Datei:ANN11.kmlyp.6311pGds.153.xyz |
| 37 | <jmol>
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Datei:ANN11.kmlyp.6311pGds.37.xyz |
| 177 | <jmol>
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Datei:ANN11.kmlyp.6311pGds.177.xyz |
| 215 | <jmol>
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