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Berechnungen auf BH&HLYP/6-31G* (TOPTEN)
lognumber E(kcal/mol) Erel(kcal/mol) Lk Wr Tw 7575 -1931424.86 0 -1 0.107806 -1.10781 5141 -1931424.806 0.0538 -2 0.148589 -2.14859 4 -1931424.7 0.16 -1 0.134586 -1.13459 9529 -1931424.486 0.374 0 0.0860906 -0.0860906 5144 -1931424.44 0.4197 0 -0.0134609 0.0134609 10313 -1931424.169 0.6905 -3 0.249364 -3.24936 8611 -1931424.088 0.7713 -2 0.217682 -2.21768 10044 -1931423.861 0.999 -1 0.0611732 -1.06117 3866 -1931423.82 1.0398 0 -0.0804032 0.0804032 1 -1931423.812 1.0475 -2 0.222515 -2.22252
| Struktur | Jmol-Ansicht | Dateilink |
| Auers CCSD(T)/cc-pwCVTZ, Hückel, Cs | <jmol>
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Datei:Cc-pwCVTZ Hueckel Auer.xyz |
| Auers CCSD(T)/cc-pwCVTZ, Möbius, C2 | <jmol>
<jmolAppletButton> <name>Auer_CCSDT_9Annulen_Möbius</name> <uploadedFileContents>Cc-pwCVTZ_Moebius_Auer.xyz</uploadedFileContents> <text>3D-Popup</text> <script>spacefill off; zoom 120; spin on;</script> </jmolAppletButton> </jmol> |
Datei:Cc-pwCVTZ Moebius Auer.xyz |