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Dichtefunktionalberechnungen der 17-Annulenkationen - Versionsgeschichte
2026-05-20T22:49:54Z
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https://hergipedia.oc.uni-kiel.de/mediawiki/index.php?title=Dichtefunktionalberechnungen_der_17-Annulenkationen&diff=3504&oldid=prev
Emucke am 15. Juni 2009 um 08:57 Uhr
2009-06-15T08:57:49Z
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Version vom 15. Juni 2009, 08:57 Uhr</td>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> 28 -412348.6448 1.853 184.6 00011011001100111 Möbius C1 0.7572</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> 28 -412348.6448 1.853 184.6 00011011001100111 Möbius C1 0.7572</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> 4 -412348.1729 2.326 185.0 00101100110011011 Möbius C1 0.7146</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> 4 -412348.1729 2.326 185.0 00101100110011011 Möbius C1 0.7146</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 208 -412348.2896 2.209 184.9 00011001111000111 Möbius <del style="font-weight: bold; text-decoration: none;">0.</del>0.5948</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 208 -412348.2896 2.209 184.9 00011001111000111 Möbius 0.5948</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> 17 -412348.3731 2.125 184.5 00110110110011111 Möbius 0.7096</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> 17 -412348.3731 2.125 184.5 00110110110011111 Möbius 0.7096</div></td></tr>
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Emucke
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Emucke am 15. Juni 2009 um 08:57 Uhr
2009-06-15T08:57:38Z
<p></p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Version vom 15. Juni 2009, 08:57 Uhr</td>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> Berechnungen der PES auf BH&HLYP/6-311+G**</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> Berechnungen der PES auf BH&HLYP/6-311+G**</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> </div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> </div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> Nr E(kcal/mol) Erel(kcal/mol) ZPE CANE string Moebiusity PG</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> Nr E(kcal/mol) Erel(kcal/mol) ZPE CANE string Moebiusity PG <ins style="font-weight: bold; text-decoration: none;"> HOMA NICS</ins></div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 7 -412350.4985 0 184.9 00110110011011011 Hückel</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 7 -412350.4985 0 184.9 00110110011011011 Hückel <ins style="font-weight: bold; text-decoration: none;"> 0.5853</ins></div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 1 -412350.2242 0.274 184.5 00110110011011011 Hückel</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 1 -412350.2242 0.274 184.5 00110110011011011 Hückel <ins style="font-weight: bold; text-decoration: none;"> 0.5979</ins></div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 10 -412349.4386 1.060 184.8 00110110110011111 Hückel</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 10 -412349.4386 1.060 184.8 00110110110011111 Hückel <ins style="font-weight: bold; text-decoration: none;"> 0.5754 </ins></div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 40 -412349.1788 1.320 184.9 00110011011001111 Hückel</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 40 -412349.1788 1.320 184.9 00110011011001111 Hückel <ins style="font-weight: bold; text-decoration: none;"> 0.6007</ins></div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 35 -412348.5312 1.967 184.8 00100110110011011 Möbius C1</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 35 -412348.5312 1.967 184.8 00100110110011011 Möbius C1 <ins style="font-weight: bold; text-decoration: none;"> 0.64 </ins></div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 28 -412348.6448 1.853 184.6 00011011001100111 Möbius C1</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 28 -412348.6448 1.853 184.6 00011011001100111 Möbius C1 <ins style="font-weight: bold; text-decoration: none;"> 0.7572</ins></div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 4 -412348.1729 2.326 185.0 00101100110011011 Möbius C1</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 4 -412348.1729 2.326 185.0 00101100110011011 Möbius C1 <ins style="font-weight: bold; text-decoration: none;"> 0.7146</ins></div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 208 -412348.2896 2.209 184.9 00011001111000111 Möbius</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 208 -412348.2896 2.209 184.9 00011001111000111 Möbius <ins style="font-weight: bold; text-decoration: none;"> 0.0.5948</ins></div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 17 -412348.3731 2.125 184.5 00110110110011111 Möbius</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 17 -412348.3731 2.125 184.5 00110110110011111 Möbius <ins style="font-weight: bold; text-decoration: none;"> 0.7096</ins></div></td></tr>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td></tr>
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Emucke
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Emucke am 15. Juni 2009 um 07:29 Uhr
2009-06-15T07:29:44Z
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Version vom 15. Juni 2009, 07:29 Uhr</td>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> Berechnungen der PES auf KMLYP/6-311+G*</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> Berechnungen der PES auf KMLYP/6-311+G*</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> Nr E(kcal/mol) Erel(kcal/mol) ZPE <del style="font-weight: bold; text-decoration: none;"> </del>CANE string <del style="font-weight: bold; text-decoration: none;"> </del>Moebiusity PG</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> Nr E(kcal/mol) Erel(kcal/mol) <ins style="font-weight: bold; text-decoration: none;"> </ins>ZPE <ins style="font-weight: bold; text-decoration: none;"> </ins>CANE string <ins style="font-weight: bold; text-decoration: none;"> </ins>Moebiusity PG</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> 7 -411767.7743 0 186.2 00110110011011011 Hückel</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> 7 -411767.7743 0 186.2 00110110011011011 Hückel</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> 208 -411767.3978 0.376 186.2 00011001111000111 Möbius</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> 208 -411767.3978 0.376 186.2 00011001111000111 Möbius</div></td></tr>
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Emucke
https://hergipedia.oc.uni-kiel.de/mediawiki/index.php?title=Dichtefunktionalberechnungen_der_17-Annulenkationen&diff=3493&oldid=prev
Emucke am 15. Juni 2009 um 07:29 Uhr
2009-06-15T07:29:29Z
<p></p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Nächstältere Version</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Version vom 15. Juni 2009, 07:29 Uhr</td>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> Berechnungen der PES auf KMLYP/6-311+G*</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> Berechnungen der PES auf KMLYP/6-311+G*</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> Nr E(kcal/mol) Erel(kcal/mol) ZPE CANE string Moebiusity PG</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> Nr E(kcal/mol) Erel(kcal/mol) ZPE CANE string Moebiusity PG</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 7 -<del style="font-weight: bold; text-decoration: none;">411953</del>.<del style="font-weight: bold; text-decoration: none;">9943 </del>0 00110110011011011 Hückel</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 7 -<ins style="font-weight: bold; text-decoration: none;">411767</ins>.<ins style="font-weight: bold; text-decoration: none;">7743 </ins>0 <ins style="font-weight: bold; text-decoration: none;"> 186.2 </ins>00110110011011011 Hückel</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 208 -<del style="font-weight: bold; text-decoration: none;">411953</del>.<del style="font-weight: bold; text-decoration: none;">6279 </del>0.<del style="font-weight: bold; text-decoration: none;">3664 </del>00011001111000111 Möbius</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 208 -<ins style="font-weight: bold; text-decoration: none;">411767</ins>.<ins style="font-weight: bold; text-decoration: none;">3978 </ins>0.<ins style="font-weight: bold; text-decoration: none;">376 186.2 </ins>00011001111000111 Möbius</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 1 -<del style="font-weight: bold; text-decoration: none;">411953</del>.<del style="font-weight: bold; text-decoration: none;">1611 </del>0.<del style="font-weight: bold; text-decoration: none;">8332 </del>00110110011011011 Hückel</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 1 -<ins style="font-weight: bold; text-decoration: none;">411767</ins>.<ins style="font-weight: bold; text-decoration: none;">3282 </ins>0.<ins style="font-weight: bold; text-decoration: none;">445 185.8 </ins>00110110011011011 Hückel</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 40 -<del style="font-weight: bold; text-decoration: none;">411952</del>.<del style="font-weight: bold; text-decoration: none;">9468 </del>1.<del style="font-weight: bold; text-decoration: none;">0475 </del>00110011011001111 Hückel</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 40 -<ins style="font-weight: bold; text-decoration: none;">411766</ins>.<ins style="font-weight: bold; text-decoration: none;">7044 </ins>1.<ins style="font-weight: bold; text-decoration: none;">070 186.2 </ins>00110011011001111 Hückel</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 10 -<del style="font-weight: bold; text-decoration: none;">411952</del>.<del style="font-weight: bold; text-decoration: none;">6943 </del>1.<del style="font-weight: bold; text-decoration: none;">3 </del>00110110011011011 Hückel</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 10 -<ins style="font-weight: bold; text-decoration: none;">411766</ins>.<ins style="font-weight: bold; text-decoration: none;">6046 </ins>1.<ins style="font-weight: bold; text-decoration: none;">170 186.1 </ins>00110110011011011 Hückel</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 4 -<del style="font-weight: bold; text-decoration: none;">411952</del>.<del style="font-weight: bold; text-decoration: none;">583 </del>1.<del style="font-weight: bold; text-decoration: none;">4113 </del>00101100110011011 Möbius</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 4 -<ins style="font-weight: bold; text-decoration: none;">411766</ins>.<ins style="font-weight: bold; text-decoration: none;">2325 </ins>1.<ins style="font-weight: bold; text-decoration: none;">542 186.4 </ins>00101100110011011 Möbius</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 28 -<del style="font-weight: bold; text-decoration: none;">411952</del>.<del style="font-weight: bold; text-decoration: none;">5597 </del>1.<del style="font-weight: bold; text-decoration: none;">4346 </del>00011011001100111 Möbius</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 28 -<ins style="font-weight: bold; text-decoration: none;">411766</ins>.<ins style="font-weight: bold; text-decoration: none;">6668 </ins>1.<ins style="font-weight: bold; text-decoration: none;">107 185.9 </ins>00011011001100111 Möbius</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 309 -<del style="font-weight: bold; text-decoration: none;">411952</del>.<del style="font-weight: bold; text-decoration: none;">3112 </del>1.<del style="font-weight: bold; text-decoration: none;">6831 </del>00110111100111111 Hückel</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 309 -<ins style="font-weight: bold; text-decoration: none;">411765</ins>.<ins style="font-weight: bold; text-decoration: none;">9470 </ins>1.<ins style="font-weight: bold; text-decoration: none;">827 186.4 </ins>00110111100111111 Hückel</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 132 -<del style="font-weight: bold; text-decoration: none;">411952</del>.<del style="font-weight: bold; text-decoration: none;">038 </del>1.<del style="font-weight: bold; text-decoration: none;">9563 </del>00011001101100111 Möbius</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 132 -<ins style="font-weight: bold; text-decoration: none;">411765</ins>.<ins style="font-weight: bold; text-decoration: none;">8918 </ins>1.<ins style="font-weight: bold; text-decoration: none;">883 186.1 </ins>00011001101100111 Möbius</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 318 -<del style="font-weight: bold; text-decoration: none;">411951</del>.<del style="font-weight: bold; text-decoration: none;">9596 2</del>.<del style="font-weight: bold; text-decoration: none;">0347 </del>00011011001100111 Möbius</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 318 -<ins style="font-weight: bold; text-decoration: none;">411766</ins>.<ins style="font-weight: bold; text-decoration: none;">0003 1.774 186</ins>.<ins style="font-weight: bold; text-decoration: none;">0 </ins>00011011001100111 Möbius</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td></tr>
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Emucke
https://hergipedia.oc.uni-kiel.de/mediawiki/index.php?title=Dichtefunktionalberechnungen_der_17-Annulenkationen&diff=3492&oldid=prev
Emucke am 15. Juni 2009 um 07:19 Uhr
2009-06-15T07:19:18Z
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Nächstältere Version</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Version vom 15. Juni 2009, 07:19 Uhr</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1">Zeile 1:</td>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> </div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> </div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>Durch die Konformations- und Konfigurationsanalyse de Programms HYPERCHEM wurde die Hyperfläche des [17]-Annulenkations mit der Kraftfeldmethode MMX untersucht. Hierbei wurden 7402 Isomere lokalisiert. Nach anschließender Dublettenreduktion erniedrigt sich die Anzahl der Strukturen auf 5556. Semiempirisch werden die Konfigurations- und Konformationsminima auf PM3 einer Singlepointberechnung unterzogen. Es verblieben 5256 Strukturen nach Dublettenreduktion. Da es nicht mehr möglich ist alle Strukturen einer DFT-Rechnung zu unterziehen, wurde eine Energieunterscheidung nach der Singelepointberechnung übernommen. Hierbei muss ein Kompromiss zwischen der Anzahl der Strukturen und Größe sowie die benötigte Rechenzeit gefunden werden. Zuerst sollten alle Strukturen, deren relativen Energie unterhalb von 50 kcal/mol lagen, berechnet werden. Jedoch sind 3567 Isomere zu viele Strukturen für eine DFT-Berechnung. Es wurde ein Energieunterschied bei 38 kcal/mol festgelegt, bei dem 1982 Strukturen einer Dichtfunktionalrechnung unterzogen werden und einen guten Kompromiss darstellt.</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>Durch die Konformations- und Konfigurationsanalyse de Programms HYPERCHEM wurde die Hyperfläche des [17]-Annulenkations mit der Kraftfeldmethode MMX untersucht. Hierbei wurden 7402 Isomere lokalisiert. Nach anschließender Dublettenreduktion erniedrigt sich die Anzahl der Strukturen auf 5556. Semiempirisch werden die Konfigurations- und Konformationsminima auf PM3 einer Singlepointberechnung unterzogen. Es verblieben 5256 Strukturen nach Dublettenreduktion. Da es nicht mehr möglich ist alle Strukturen <ins style="font-weight: bold; text-decoration: none;"> </ins>einer DFT-Rechnung zu unterziehen, wurde eine Energieunterscheidung nach der Singelepointberechnung übernommen. Hierbei muss ein Kompromiss zwischen der Anzahl der Strukturen und Größe sowie die benötigte Rechenzeit gefunden werden. Zuerst sollten alle Strukturen, deren relativen Energie unterhalb von 50 kcal/mol lagen, berechnet werden. Jedoch sind 3567 Isomere zu viele Strukturen für eine DFT-Berechnung. Es wurde ein Energieunterschied bei 38 kcal/mol festgelegt, bei dem 1982 Strukturen einer Dichtfunktionalrechnung unterzogen werden und einen guten Kompromiss darstellt.</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>Die lokalisierten Strukturen wurde auf dem theoretischem Niveau KMLYP/6-31G* berechnet. 491 Spezies abzüglich der Dubletten konnten auf der Hyperfläche ermittelt werden</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>Die lokalisierten Strukturen wurde auf dem theoretischem Niveau KMLYP/6-31G* berechnet. 491 Spezies abzüglich der Dubletten konnten auf der Hyperfläche ermittelt werden</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> Berechnungen der PES auf KMLYP/6-311+G*</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> Berechnungen der PES auf KMLYP/6-311+G*</div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"> Nr E(kcal/mol) Erel(kcal/mol) ZPE CANE string Moebiusity PG</ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"> 7 -411953.9943 0 00110110011011011 Hückel</ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"> 208 -411953.6279 0.3664 00011001111000111 Möbius</ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"> 1 -411953.1611 0.8332 00110110011011011 Hückel</ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"> 40 -411952.9468 1.0475 00110011011001111 Hückel</ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"> 10 -411952.6943 1.3 00110110011011011 Hückel</ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"> 4 -411952.583 1.4113 00101100110011011 Möbius</ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"> 28 -411952.5597 1.4346 00011011001100111 Möbius</ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"> 309 -411952.3112 1.6831 00110111100111111 Hückel</ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"> 132 -411952.038 1.9563 00011001101100111 Möbius</ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"> 318 -411951.9596 2.0347 00011011001100111 Möbius</ins></div></td></tr>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td></tr>
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Emucke
https://hergipedia.oc.uni-kiel.de/mediawiki/index.php?title=Dichtefunktionalberechnungen_der_17-Annulenkationen&diff=3491&oldid=prev
Emucke am 15. Juni 2009 um 07:12 Uhr
2009-06-15T07:12:10Z
<p></p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Nächstältere Version</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Version vom 15. Juni 2009, 07:12 Uhr</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l8">Zeile 8:</td>
<td colspan="2" class="diff-lineno">Zeile 8:</td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> Berechnungen der PES auf BH&HLYP/6-311+G**</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> Berechnungen der PES auf BH&HLYP/6-311+G**</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> </div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"> </ins></div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> Nr E(kcal/mol) Erel(kcal/mol) ZPE CANE string Moebiusity PG</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> Nr E(kcal/mol) Erel(kcal/mol) ZPE CANE string <ins style="font-weight: bold; text-decoration: none;"> </ins>Moebiusity PG</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> 7 -412350.4985 0 184.9 00110110011011011 Hückel</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> 7 -412350.4985 0 184.9 00110110011011011 Hückel</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> 1 -412350.2242 0.274 184.5 00110110011011011 Hückel</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> 1 -412350.2242 0.274 184.5 00110110011011011 Hückel</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> 10 -412349.4386 1.060 184.8 00110110110011111 Hückel</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> 10 -412349.4386 1.060 184.8 00110110110011111 Hückel</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> 40 -412349.1788 1.320 184.9 00110011011001111 Hückel</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> 40 -412349.1788 1.320 184.9 00110011011001111 Hückel</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 35 -412348.5312 1.967 184.8 00100110110011011 Möbius</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 35 -412348.5312 1.967 184.8 00100110110011011 Möbius <ins style="font-weight: bold; text-decoration: none;"> C1</ins></div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 28 -412348.6448 1.853 184.6 00011011001100111 Möbius</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 28 -412348.6448 1.853 184.6 00011011001100111 Möbius <ins style="font-weight: bold; text-decoration: none;"> C1</ins></div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 4 -412348.1729 2.326 185.0 00101100110011011 Möbius</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 4 -412348.1729 2.326 185.0 00101100110011011 Möbius <ins style="font-weight: bold; text-decoration: none;"> C1</ins></div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> 208 -412348.2896 2.209 184.9 00011001111000111 Möbius</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> 208 -412348.2896 2.209 184.9 00011001111000111 Möbius</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> 17 -412348.3731 2.125 184.5 00110110110011111 Möbius</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> 17 -412348.3731 2.125 184.5 00110110110011111 Möbius</div></td></tr>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> Berechnungen der PES auf B3LYP/6-311+G**</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> Berechnungen der PES auf B3LYP/6-311+G**</div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"> </ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"> Nr E(kcal/mol) Erel(kcal/mol) ZPE CANE string Moebiusity PG</ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"> 28 -412636.4822 0 178.3 00011011001100111 Möbius</ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"> 17 -412635.8961 0.586 178.3 00110110110011111 Möbius</ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"> 31 -412634.7929 1.689 178.6 00101100110110011 Möbius</ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"> 132 -412634.9441 1.538 178.4 00011001101100111 Möbius</ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"> 37 -412634.8776 1.605 178.4 00010110011011011 Möbius</ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"> 4 -412634.4628 2.019 178.6 00101100110011011 Möbius</ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"> 35 -412634.3731 2.109 178.5 00100110110011011 Möbius</ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"> 7 -412633.8071 2.675 178.4 00110110011011011 Hückel</ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"> 208 -412633.4795 3.003 178.3 00011001111000111 Möbius</ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"> 1 -412633.8742 2.608 177.8 00110110011011011 Hückel</ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"> 10 -412633.1225 3.360 178.2 00110110011011011 HUECKEL</ins></div></td></tr>
<tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"> 40 -412632.4686 4.013 178.4 00110011011001111 HUECKEL</ins></div></td></tr>
</table>
Emucke
https://hergipedia.oc.uni-kiel.de/mediawiki/index.php?title=Dichtefunktionalberechnungen_der_17-Annulenkationen&diff=3490&oldid=prev
Emucke am 15. Juni 2009 um 06:55 Uhr
2009-06-15T06:55:03Z
<p></p>
<table style="background-color: #fff; color: #202122;" data-mw="interface">
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Nächstältere Version</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Version vom 15. Juni 2009, 06:55 Uhr</td>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> Berechnungen der PES auf BH&HLYP/6-311+G**</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> Berechnungen der PES auf BH&HLYP/6-311+G**</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> Nr E(kcal/mol) Erel(kcal/mol) ZPE CANE string <del style="font-weight: bold; text-decoration: none;"> </del>Moebiusity PG</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> Nr E(kcal/mol) <ins style="font-weight: bold; text-decoration: none;"> </ins>Erel(kcal/mol) ZPE CANE string Moebiusity PG</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> 7 -412350.4985 0 184.9 00110110011011011 Hückel</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> 7 -412350.4985 0 184.9 00110110011011011 Hückel</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 1 -412350.2242 0.<del style="font-weight: bold; text-decoration: none;">711 </del> 184.5 00110110011011011 Hückel</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 1 -412350.2242 0.<ins style="font-weight: bold; text-decoration: none;">274 </ins> 184.5 00110110011011011 Hückel</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 10 -412349.4386 1.<del style="font-weight: bold; text-decoration: none;">1979 </del> 184.8 00110110110011111 Hückel</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 10 -412349.4386 1.<ins style="font-weight: bold; text-decoration: none;">060 </ins> 184.8 00110110110011111 Hückel</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 40 -412349.1788 1.<del style="font-weight: bold; text-decoration: none;">3021 </del> 184.9 00110011011001111 Hückel</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 40 -412349.1788 1.<ins style="font-weight: bold; text-decoration: none;">320 </ins> 184.9 00110011011001111 Hückel</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 35 -412348.5312 <del style="font-weight: bold; text-decoration: none;">2</del>.<del style="font-weight: bold; text-decoration: none;">0603 </del> 184.8 00100110110011011 Möbius</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 35 -412348.5312 <ins style="font-weight: bold; text-decoration: none;">1</ins>.<ins style="font-weight: bold; text-decoration: none;">967 </ins> 184.8 00100110110011011 Möbius</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 28 -412348.6448 <del style="font-weight: bold; text-decoration: none;">2</del>.<del style="font-weight: bold; text-decoration: none;">147 </del> 184.6 00011011001100111 Möbius</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 28 -412348.6448 <ins style="font-weight: bold; text-decoration: none;">1</ins>.<ins style="font-weight: bold; text-decoration: none;">853 </ins> 184.6 00011011001100111 Möbius</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 4 -412348.1729 2.<del style="font-weight: bold; text-decoration: none;">1929 </del> 185.0 00101100110011011 Möbius</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 4 -412348.1729 2.<ins style="font-weight: bold; text-decoration: none;">326 </ins> 185.0 00101100110011011 Möbius</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 208 -412348.2896 2.<del style="font-weight: bold; text-decoration: none;">2747 </del> 184.9 00011001111000111 Möbius</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 208 -412348.2896 2.<ins style="font-weight: bold; text-decoration: none;">209 </ins> 184.9 00011001111000111 Möbius</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 17 -412348.3731 2.<del style="font-weight: bold; text-decoration: none;">5395 </del> 184.5 00110110110011111 Möbius</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 17 -412348.3731 2.<ins style="font-weight: bold; text-decoration: none;">125 </ins> 184.5 00110110110011111 Möbius</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> <del style="font-weight: bold; text-decoration: none;">Berechnugen </del>der PES auf B3LYP/6-311+G**</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> <ins style="font-weight: bold; text-decoration: none;">Berechnungen </ins>der PES auf B3LYP/6-311+G**</div></td></tr>
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Emucke
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Emucke am 15. Juni 2009 um 06:52 Uhr
2009-06-15T06:52:36Z
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Version vom 15. Juni 2009, 06:52 Uhr</td>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> Berechnungen der PES auf BH&HLYP/6-311+G**</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> Berechnungen der PES auf BH&HLYP/6-311+G**</div></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> Nr E(kcal/mol) Erel(kcal/mol) ZPE CANE string Moebiusity</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> Nr E(kcal/mol) Erel(kcal/mol) ZPE CANE string Moebiusity <ins style="font-weight: bold; text-decoration: none;"> PG</ins></div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 7 -<del style="font-weight: bold; text-decoration: none;">412535</del>.<del style="font-weight: bold; text-decoration: none;">4161 </del>0 <del style="font-weight: bold; text-decoration: none;"> </del>00110110011011011 Hückel</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 7 -<ins style="font-weight: bold; text-decoration: none;">412350</ins>.<ins style="font-weight: bold; text-decoration: none;">4985 </ins>0 <ins style="font-weight: bold; text-decoration: none;"> 184.9 </ins>00110110011011011 Hückel</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 1 -<del style="font-weight: bold; text-decoration: none;">412534</del>.<del style="font-weight: bold; text-decoration: none;">7051 </del>0.711 <del style="font-weight: bold; text-decoration: none;"> </del>00110110011011011 Hückel</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 1 -<ins style="font-weight: bold; text-decoration: none;">412350</ins>.<ins style="font-weight: bold; text-decoration: none;">2242 </ins>0.711 <ins style="font-weight: bold; text-decoration: none;"> 184.5 </ins>00110110011011011 Hückel</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 10 -<del style="font-weight: bold; text-decoration: none;">412534</del>.<del style="font-weight: bold; text-decoration: none;">2182 </del>1.1979 <del style="font-weight: bold; text-decoration: none;"> </del>00110110110011111 Hückel</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 10 -<ins style="font-weight: bold; text-decoration: none;">412349</ins>.<ins style="font-weight: bold; text-decoration: none;">4386 </ins>1.1979 <ins style="font-weight: bold; text-decoration: none;"> 184.8 </ins>00110110110011111 Hückel</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 40 -<del style="font-weight: bold; text-decoration: none;">412534</del>.<del style="font-weight: bold; text-decoration: none;">114 </del>1.3021 <del style="font-weight: bold; text-decoration: none;"> </del>00110011011001111 Hückel</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 40 -<ins style="font-weight: bold; text-decoration: none;">412349</ins>.<ins style="font-weight: bold; text-decoration: none;">1788 </ins>1.3021 <ins style="font-weight: bold; text-decoration: none;"> 184.9 </ins>00110011011001111 Hückel</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 35 -<del style="font-weight: bold; text-decoration: none;">412533</del>.<del style="font-weight: bold; text-decoration: none;">3558 </del>2.0603 <del style="font-weight: bold; text-decoration: none;"> </del>00100110110011011 Möbius</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 35 -<ins style="font-weight: bold; text-decoration: none;">412348</ins>.<ins style="font-weight: bold; text-decoration: none;">5312 </ins>2.0603 <ins style="font-weight: bold; text-decoration: none;"> 184.8 </ins>00100110110011011 Möbius</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 28 -<del style="font-weight: bold; text-decoration: none;">412533</del>.<del style="font-weight: bold; text-decoration: none;">2691 </del>2.147 <del style="font-weight: bold; text-decoration: none;"> </del>00011011001100111 Möbius</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 28 -<ins style="font-weight: bold; text-decoration: none;">412348</ins>.<ins style="font-weight: bold; text-decoration: none;">6448 </ins>2.147 <ins style="font-weight: bold; text-decoration: none;"> 184.6 </ins>00011011001100111 Möbius</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 4 -<del style="font-weight: bold; text-decoration: none;">412533</del>.<del style="font-weight: bold; text-decoration: none;">2232 </del>2.1929 <del style="font-weight: bold; text-decoration: none;"> </del>00101100110011011 Möbius</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 4 -<ins style="font-weight: bold; text-decoration: none;">412348</ins>.<ins style="font-weight: bold; text-decoration: none;">1729 </ins>2.1929 <ins style="font-weight: bold; text-decoration: none;"> 185.0 </ins>00101100110011011 Möbius</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 208 -<del style="font-weight: bold; text-decoration: none;">412533</del>.<del style="font-weight: bold; text-decoration: none;">1414 </del>2.2747 <del style="font-weight: bold; text-decoration: none;"> </del>00011001111000111 Möbius</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 208 -<ins style="font-weight: bold; text-decoration: none;">412348</ins>.<ins style="font-weight: bold; text-decoration: none;">2896 </ins>2.2747 <ins style="font-weight: bold; text-decoration: none;"> 184.9 </ins>00011001111000111 Möbius</div></td></tr>
<tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> 17 -<del style="font-weight: bold; text-decoration: none;">412532</del>.<del style="font-weight: bold; text-decoration: none;">8766 </del>2.5395 <del style="font-weight: bold; text-decoration: none;"> </del>00110110110011111 Möbius</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> 17 -<ins style="font-weight: bold; text-decoration: none;">412348</ins>.<ins style="font-weight: bold; text-decoration: none;">3731 </ins>2.5395 <ins style="font-weight: bold; text-decoration: none;"> 184.5 </ins>00110110110011111 Möbius</div></td></tr>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td></tr>
<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> Berechnugen der PES auf B3LYP/6-311+G**</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> Berechnugen der PES auf B3LYP/6-311+G**</div></td></tr>
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<p>Die Seite wurde neu angelegt: „ Durch die Konformations- und Konfigurationsanalyse de Programms HYPERCHEM wurde die Hyperfläche des [17]-Annulenkations mit der Kraftfeldmethode MMX untersucht...“</p>
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Durch die Konformations- und Konfigurationsanalyse de Programms HYPERCHEM wurde die Hyperfläche des [17]-Annulenkations mit der Kraftfeldmethode MMX untersucht. Hierbei wurden 7402 Isomere lokalisiert. Nach anschließender Dublettenreduktion erniedrigt sich die Anzahl der Strukturen auf 5556. Semiempirisch werden die Konfigurations- und Konformationsminima auf PM3 einer Singlepointberechnung unterzogen. Es verblieben 5256 Strukturen nach Dublettenreduktion. Da es nicht mehr möglich ist alle Strukturen einer DFT-Rechnung zu unterziehen, wurde eine Energieunterscheidung nach der Singelepointberechnung übernommen. Hierbei muss ein Kompromiss zwischen der Anzahl der Strukturen und Größe sowie die benötigte Rechenzeit gefunden werden. Zuerst sollten alle Strukturen, deren relativen Energie unterhalb von 50 kcal/mol lagen, berechnet werden. Jedoch sind 3567 Isomere zu viele Strukturen für eine DFT-Berechnung. Es wurde ein Energieunterschied bei 38 kcal/mol festgelegt, bei dem 1982 Strukturen einer Dichtfunktionalrechnung unterzogen werden und einen guten Kompromiss darstellt.<br />
Die lokalisierten Strukturen wurde auf dem theoretischem Niveau KMLYP/6-31G* berechnet. 491 Spezies abzüglich der Dubletten konnten auf der Hyperfläche ermittelt werden<br />
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Berechnungen der PES auf KMLYP/6-311+G*<br />
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Berechnungen der PES auf BH&HLYP/6-311+G**<br />
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Nr E(kcal/mol) Erel(kcal/mol) ZPE CANE string Moebiusity<br />
7 -412535.4161 0 00110110011011011 Hückel<br />
1 -412534.7051 0.711 00110110011011011 Hückel<br />
10 -412534.2182 1.1979 00110110110011111 Hückel<br />
40 -412534.114 1.3021 00110011011001111 Hückel<br />
35 -412533.3558 2.0603 00100110110011011 Möbius<br />
28 -412533.2691 2.147 00011011001100111 Möbius<br />
4 -412533.2232 2.1929 00101100110011011 Möbius<br />
208 -412533.1414 2.2747 00011001111000111 Möbius<br />
17 -412532.8766 2.5395 00110110110011111 Möbius<br />
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Berechnugen der PES auf B3LYP/6-311+G**</div>
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