https://hergipedia.oc.uni-kiel.de/mediawiki/index.php?action=history&feed=atom&title=Dichtefunktionalrechnung_de_12-Annulen Dichtefunktionalrechnung de 12-Annulen - Versionsgeschichte 2026-05-27T04:33:14Z Versionsgeschichte dieser Seite in Hergipedia MediaWiki 1.43.0 https://hergipedia.oc.uni-kiel.de/mediawiki/index.php?title=Dichtefunktionalrechnung_de_12-Annulen&diff=3799&oldid=prev Emucke am 27. Juli 2009 um 11:46 Uhr 2009-07-27T11:46:24Z <p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="de"> <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 27. Juli 2009, 11:46 Uhr</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l30">Zeile 30:</td> <td colspan="2" class="diff-lineno">Zeile 30:</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>  13 -291155.9504 128.7492617 2.7636  000111000111 HUECKEL   -0.213 0.4749    -5.3043</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>  13 -291155.9504 128.7492617 2.7636  000111000111 HUECKEL   -0.213 0.4749    -5.3043</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>  358 -291153.655 129.4809377 5.059  000001100011 HUECKEL   -0.1487 0.5007    -3.1477</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>  358 -291153.655 129.4809377 5.059  000001100011 HUECKEL   -0.1487 0.5007    -3.1477</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>  194 -291153.5778 129.1289049 <del style="font-weight: bold; text-decoration: none;">7</del>.1362  000010000111 HUECKEL   -0.1566 0.4966    -3.4663</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>  194 -291153.5778 129.1289049 <ins style="font-weight: bold; text-decoration: none;">5</ins>.1362  000010000111 HUECKEL   -0.1566 0.4966    -3.4663</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;"> 2004  -291153.4573    129.443915      5.2566</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>  1454 -291151.7072 129.3127652 7.0068  000110010011 MOEBIUS   -0.2303 0.4735    0.3211</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>  1454 -291151.7072 129.3127652 7.0068  000110010011 MOEBIUS   -0.2303 0.4735    0.3211</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>  421 -291150.7164 129.8988591 7.9976  000001000001 HUECKEL     0.039 0.5821    -8.8075  </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>  421 -291150.7164 129.8988591 7.9976  000001000001 HUECKEL     0.039 0.5821    -8.8075  </div></td></tr> </table> Emucke https://hergipedia.oc.uni-kiel.de/mediawiki/index.php?title=Dichtefunktionalrechnung_de_12-Annulen&diff=3796&oldid=prev Emucke am 27. Juli 2009 um 07:26 Uhr 2009-07-27T07:26:07Z <p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="de"> <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 27. Juli 2009, 07:26 Uhr</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l21">Zeile 21:</td> <td colspan="2" class="diff-lineno">Zeile 21:</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>  lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ        NICS</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>  lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ        NICS</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>  1088 -291172.6196 131.4933607 <del style="font-weight: bold; text-decoration: none;">0         </del>000001100011 -   -0.8977 0.3      -21.1259</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>  1088 -291172.6196 131.4933607 <ins style="font-weight: bold; text-decoration: none;">-13.9056        </ins>000001100011 -   -0.8977 0.3      -21.1259</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>  4643 -291168.9712 131.8046054 <del style="font-weight: bold; text-decoration: none;">3</del>.<del style="font-weight: bold; text-decoration: none;">648340233 </del>000001100011 -   -0.6598 0.3858    -31.3682</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>  4643 -291168.9712 131.8046054 <ins style="font-weight: bold; text-decoration: none;">-10</ins>.<ins style="font-weight: bold; text-decoration: none;">2572 </ins>000001100011 -   -0.6598 0.3858    -31.3682</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>  559 -291159.5894 132.1509907 <del style="font-weight: bold; text-decoration: none;">13</del>.<del style="font-weight: bold; text-decoration: none;">03023477 </del>000011000011 -   -0.8156 0.456    -16.2057</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>  559 -291159.5894 132.1509907 <ins style="font-weight: bold; text-decoration: none;">-0</ins>.<ins style="font-weight: bold; text-decoration: none;">8754 </ins>000011000011 -   -0.8156 0.456    -16.2057</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>  146 -291158.714 129.9076442 <del style="font-weight: bold; text-decoration: none;">13</del>.<del style="font-weight: bold; text-decoration: none;">90561052 </del>000010100011 HUECKEL   -0.0241 0.5547    -6.8183</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>  146 -291158.714 129.9076442 <ins style="font-weight: bold; text-decoration: none;">0</ins>.<ins style="font-weight: bold; text-decoration: none;">0    </ins>000010100011 HUECKEL   -0.0241 0.5547    -6.8183</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>  61 -291156.6488 129.9647476 <del style="font-weight: bold; text-decoration: none;">15</del>.<del style="font-weight: bold; text-decoration: none;">97074428 </del>000001000001 HUECKEL     0.103 0.6066    -7.7880</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>  61 -291156.6488 129.9647476 <ins style="font-weight: bold; text-decoration: none;">2</ins>.<ins style="font-weight: bold; text-decoration: none;">0652  </ins>000001000001 HUECKEL     0.103 0.6066    -7.7880</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>  73 -291156.4474 129.8128903 <del style="font-weight: bold; text-decoration: none;">16</del>.<del style="font-weight: bold; text-decoration: none;">17217483 </del>001100110011 HUECKEL   -0.1132 0.523    0.8343</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>  73 -291156.4474 129.8128903 <ins style="font-weight: bold; text-decoration: none;">2</ins>.<ins style="font-weight: bold; text-decoration: none;">2666  </ins>001100110011 HUECKEL   -0.1132 0.523    0.8343</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>  849 -291155.9316 128.9977554 <del style="font-weight: bold; text-decoration: none;">16</del>.<del style="font-weight: bold; text-decoration: none;">68798764 </del>000111000111 HUECKEL   -0.249 0.4584    -5.3644</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>  849 -291155.9316 128.9977554 <ins style="font-weight: bold; text-decoration: none;">2</ins>.<ins style="font-weight: bold; text-decoration: none;">7824  </ins>000111000111 HUECKEL   -0.249 0.4584    -5.3644</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>  13 -291155.9504 128.7492617 <del style="font-weight: bold; text-decoration: none;">16</del>.<del style="font-weight: bold; text-decoration: none;">66916236 </del>000111000111 HUECKEL   -0.213 0.4749    -5.3043</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>  13 -291155.9504 128.7492617 <ins style="font-weight: bold; text-decoration: none;">2</ins>.<ins style="font-weight: bold; text-decoration: none;">7636  </ins>000111000111 HUECKEL   -0.213 0.4749    -5.3043</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>  358 -291153.655 129.4809377 <del style="font-weight: bold; text-decoration: none;">18</del>.<del style="font-weight: bold; text-decoration: none;">96459211 </del>000001100011 HUECKEL   -0.1487 0.5007    -3.1477</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>  358 -291153.655 129.4809377 <ins style="font-weight: bold; text-decoration: none;">5</ins>.<ins style="font-weight: bold; text-decoration: none;">059  </ins>000001100011 HUECKEL   -0.1487 0.5007    -3.1477</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>  194 -291153.5778 129.1289049 <del style="font-weight: bold; text-decoration: none;">19</del>.<del style="font-weight: bold; text-decoration: none;">04177578 </del>000010000111 HUECKEL   -0.1566 0.4966    -3.4663</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>  194 -291153.5778 129.1289049 <ins style="font-weight: bold; text-decoration: none;">7</ins>.<ins style="font-weight: bold; text-decoration: none;">1362  </ins>000010000111 HUECKEL   -0.1566 0.4966    -3.4663</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>  1454 -291151.7072 129.3127652 <del style="font-weight: bold; text-decoration: none;">20</del>.<del style="font-weight: bold; text-decoration: none;">9123816 </del>000110010011 MOEBIUS   -0.2303 0.4735    0.3211</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>  1454 -291151.7072 129.3127652 <ins style="font-weight: bold; text-decoration: none;">7</ins>.<ins style="font-weight: bold; text-decoration: none;">0068  </ins>000110010011 MOEBIUS   -0.2303 0.4735    0.3211</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>  421 -291150.7164 129.8988591 <del style="font-weight: bold; text-decoration: none;">21</del>.<del style="font-weight: bold; text-decoration: none;">9032191 </del>000001000001 HUECKEL     0.039 0.5821    -8.8075  </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>  421 -291150.7164 129.8988591 <ins style="font-weight: bold; text-decoration: none;">7</ins>.<ins style="font-weight: bold; text-decoration: none;">9976  </ins>000001000001 HUECKEL     0.039 0.5821    -8.8075  </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>  592 -291151.0082 129.3410031 <del style="font-weight: bold; text-decoration: none;">21</del>.<del style="font-weight: bold; text-decoration: none;">61142718 </del>000000100011 MOEBIUS   -0.2112 0.4735    -2.0041</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>  592 -291151.0082 129.3410031 <ins style="font-weight: bold; text-decoration: none;">7</ins>.<ins style="font-weight: bold; text-decoration: none;">7058  </ins>000000100011 MOEBIUS   -0.2112 0.4735    -2.0041</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>  6183 -291143.1392 130.8382408 <del style="font-weight: bold; text-decoration: none;">29</del>.<del style="font-weight: bold; text-decoration: none;">48039631 </del>000110010011 MOEBIUS   -1.367 0.1545    -30.5176  </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>  6183 -291143.1392 130.8382408 <ins style="font-weight: bold; text-decoration: none;">15</ins>.<ins style="font-weight: bold; text-decoration: none;">5748 </ins>000110010011 MOEBIUS   -1.367 0.1545    -30.5176  </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> </table> Emucke https://hergipedia.oc.uni-kiel.de/mediawiki/index.php?title=Dichtefunktionalrechnung_de_12-Annulen&diff=3789&oldid=prev Emucke am 27. Juli 2009 um 07:20 Uhr 2009-07-27T07:20:57Z <p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="de"> <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 27. Juli 2009, 07:20 Uhr</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l3">Zeile 3:</td> <td colspan="2" class="diff-lineno">Zeile 3:</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>  lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ</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>  lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ</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>  1088 -290776.321 132.5965224 0         000001100011 - -0.6303 0.3417</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>  1088 -290776.321 132.5965224 0         000001100011 - -0.6303 0.3417</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>  4643 -290771.7483 132.9560854 4.572661727 000001100011 <del style="font-weight: bold; text-decoration: none;">HUECKEL </del>-0.419 0.4235</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>  4643 -290771.7483 132.9560854 4.572661727 000001100011 <ins style="font-weight: bold; text-decoration: none;">- </ins>-0.419 0.4235</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>  559 -290768.4119 133.3432587 7.909129738 000011000011 <del style="font-weight: bold; text-decoration: none;">HUECKEL </del>-0.5073 0.4854</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>  559 -290768.4119 133.3432587 7.909129738 000011000011 <ins style="font-weight: bold; text-decoration: none;">- </ins>-0.5073 0.4854</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>  146 -290756.7452 130.9944907 19.57578636 000010100011 HUECKEL 0.0828 0.5847</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>  146 -290756.7452 130.9944907 19.57578636 000010100011 HUECKEL 0.0828 0.5847</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>  61 -290755.3295 131.0402988 20.99144779 000001000001 HUECKEL 0.2011 0.6373</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>  61 -290755.3295 131.0402988 20.99144779 000001000001 HUECKEL 0.2011 0.6373</div></td></tr> <tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l22">Zeile 22:</td> <td colspan="2" class="diff-lineno">Zeile 22:</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>  lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ        NICS</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>  lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ        NICS</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>  1088 -291172.6196 131.4933607 0         000001100011 -   -0.8977 0.3      -21.1259</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>  1088 -291172.6196 131.4933607 0         000001100011 -   -0.8977 0.3      -21.1259</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>  4643 -291168.9712 131.8046054 3.648340233 000001100011 <del style="font-weight: bold; text-decoration: none;">HUECKEL </del>  -0.6598 0.3858    -31.3682</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>  4643 -291168.9712 131.8046054 3.648340233 000001100011 <ins style="font-weight: bold; text-decoration: none;">- </ins>  -0.6598 0.3858    -31.3682</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>  559 -291159.5894 132.1509907 13.03023477 000011000011 <del style="font-weight: bold; text-decoration: none;">HUECKEL </del>  -0.8156 0.456    -16.2057</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>  559 -291159.5894 132.1509907 13.03023477 000011000011 <ins style="font-weight: bold; text-decoration: none;">- </ins>  -0.8156 0.456    -16.2057</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>  146 -291158.714 129.9076442 13.90561052 000010100011 HUECKEL   -0.0241 0.5547    -6.8183</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>  146 -291158.714 129.9076442 13.90561052 000010100011 HUECKEL   -0.0241 0.5547    -6.8183</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>  61 -291156.6488 129.9647476 15.97074428 000001000001 HUECKEL     0.103 0.6066    -7.7880</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>  61 -291156.6488 129.9647476 15.97074428 000001000001 HUECKEL     0.103 0.6066    -7.7880</div></td></tr> <tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l41">Zeile 41:</td> <td colspan="2" class="diff-lineno">Zeile 41:</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>  lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ</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>  lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ</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>  1088 -291366.4441 126.6634201 -9.027        000001100011 -     -0.9522 0.3555</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>  1088 -291366.4441 126.6634201 -9.027        000001100011 -     -0.9522 0.3555</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>  4643 -291364.4411 126.9941176 -7.024  000001100011 <del style="font-weight: bold; text-decoration: none;">HUECKEL </del>    -0.6367 0.4627</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>  4643 -291364.4411 126.9941176 -7.024  000001100011 <ins style="font-weight: bold; text-decoration: none;">- </ins>    -0.6367 0.4627</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>  146 -291357.4167 125.1755951 0.0    000010100011 <del style="font-weight: bold; text-decoration: none;">HUECKEL      </del>0.1212 0.65</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>  146 -291357.4167 125.1755951 0.0    000010100011 <ins style="font-weight: bold; text-decoration: none;">-            </ins>0.1212 0.65</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>  61 -291356.0607 125.2088531 1.356  000001000001 HUECKEL     0.2596 0.7035</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>  61 -291356.0607 125.2088531 1.356  000001000001 HUECKEL     0.2596 0.7035</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>  73 -291354.9695 125.0438181 2.447  001100110011 HUECKEL     0.0271 0.6209</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>  73 -291354.9695 125.0438181 2.447  001100110011 HUECKEL     0.0271 0.6209</div></td></tr> </table> Emucke https://hergipedia.oc.uni-kiel.de/mediawiki/index.php?title=Dichtefunktionalrechnung_de_12-Annulen&diff=3788&oldid=prev Emucke am 27. Juli 2009 um 07:19 Uhr 2009-07-27T07:19:58Z <p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="de"> <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 27. Juli 2009, 07:19 Uhr</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l40">Zeile 40:</td> <td colspan="2" class="diff-lineno">Zeile 40:</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>  lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ</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>  lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ</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>  1088 -291366.4441 126.6634201 <del style="font-weight: bold; text-decoration: none;">0         </del>000001100011 -     -0.9522 0.3555</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>  1088 -291366.4441 126.6634201 <ins style="font-weight: bold; text-decoration: none;">-9.027        </ins>000001100011 -     -0.9522 0.3555</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>  4643 -291364.4411 126.9941176 <del style="font-weight: bold; text-decoration: none;">2</del>.<del style="font-weight: bold; text-decoration: none;">003010324 </del>000001100011 HUECKEL     -0.6367 0.4627</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>  4643 -291364.4411 126.9941176 <ins style="font-weight: bold; text-decoration: none;">-7</ins>.<ins style="font-weight: bold; text-decoration: none;">024  </ins>000001100011 HUECKEL     -0.6367 0.4627</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>  146 -291357.4167 125.1755951 <del style="font-weight: bold; text-decoration: none;">9</del>.<del style="font-weight: bold; text-decoration: none;">027351667 </del>000010100011 HUECKEL      0.1212 0.65</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>  146 -291357.4167 125.1755951 <ins style="font-weight: bold; text-decoration: none;">0</ins>.<ins style="font-weight: bold; text-decoration: none;">0    </ins>000010100011 HUECKEL      0.1212 0.65</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>  61 -291356.0607 125.2088531 <del style="font-weight: bold; text-decoration: none;">10</del>.<del style="font-weight: bold; text-decoration: none;">3833997 </del>000001000001 HUECKEL     0.2596 0.7035</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>  61 -291356.0607 125.2088531 <ins style="font-weight: bold; text-decoration: none;">1</ins>.<ins style="font-weight: bold; text-decoration: none;">356  </ins>000001000001 HUECKEL     0.2596 0.7035</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>  73 -291354.9695 125.0438181 <del style="font-weight: bold; text-decoration: none;">11</del>.<del style="font-weight: bold; text-decoration: none;">47463872 </del>001100110011 HUECKEL     0.0271 0.6209</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>  73 -291354.9695 125.0438181 <ins style="font-weight: bold; text-decoration: none;">2</ins>.<ins style="font-weight: bold; text-decoration: none;">447  </ins>001100110011 HUECKEL     0.0271 0.6209</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>  559 -291352.7669 127.2269236 <del style="font-weight: bold; text-decoration: none;">13</del>.<del style="font-weight: bold; text-decoration: none;">67719706 </del>000011000011 HUECKEL     -0.934 0.5045</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>  559 -291352.7669 127.2269236 <ins style="font-weight: bold; text-decoration: none;">4</ins>.<ins style="font-weight: bold; text-decoration: none;">6498  </ins>000011000011 HUECKEL     -0.934 0.5045</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>  13 -291353.6937 124.0649032 <del style="font-weight: bold; text-decoration: none;">12</del>.<del style="font-weight: bold; text-decoration: none;">75036553 </del>000111000111 HUECKEL     -0.0855 0.5662</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>  13 -291353.6937 124.0649032 <ins style="font-weight: bold; text-decoration: none;">3</ins>.<ins style="font-weight: bold; text-decoration: none;">723    </ins>000111000111 HUECKEL     -0.0855 0.5662</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>  849 -291353.7433 123.9619917 <del style="font-weight: bold; text-decoration: none;">12</del>.<del style="font-weight: bold; text-decoration: none;">70079228 </del>000111000111 HUECKEL     -0.1315 0.5455</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>  849 -291353.7433 123.9619917 <ins style="font-weight: bold; text-decoration: none;">3</ins>.<ins style="font-weight: bold; text-decoration: none;">6734  </ins>000111000111 HUECKEL     -0.1315 0.5455</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>  358 -291352.1137 124.7231607 <del style="font-weight: bold; text-decoration: none;">14</del>.<del style="font-weight: bold; text-decoration: none;">33043445 </del>000001100011 HUECKEL     0.0069 0.601</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>  358 -291352.1137 124.7231607 <ins style="font-weight: bold; text-decoration: none;">5</ins>.<ins style="font-weight: bold; text-decoration: none;">303    </ins>000001100011 HUECKEL     0.0069 0.601</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>  2004 -291351.7911 124.937769 <del style="font-weight: bold; text-decoration: none;">14</del>.<del style="font-weight: bold; text-decoration: none;">65297433 </del>000001000011 MOEBIUS     0.1048 0.64</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>  2004 -291351.7911 124.937769 <ins style="font-weight: bold; text-decoration: none;">5</ins>.<ins style="font-weight: bold; text-decoration: none;">6162  </ins>000001000011 MOEBIUS     0.1048 0.64</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>  194 -291351.8005 124.3717554 <del style="font-weight: bold; text-decoration: none;">14</del>.<del style="font-weight: bold; text-decoration: none;">64356169 </del>000010000111 HUECKEL     -0.0286 0.5858</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>  194 -291351.8005 124.3717554 <ins style="font-weight: bold; text-decoration: none;">7</ins>.<ins style="font-weight: bold; text-decoration: none;">2508  </ins>000010000111 HUECKEL     -0.0286 0.5858</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>  1454 -291350.1659 124.6673124 <del style="font-weight: bold; text-decoration: none;">16</del>.<del style="font-weight: bold; text-decoration: none;">27822394 </del>000110010011 MOEBIUS     -0.068 0.583</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>  1454 -291350.1659 124.6673124 <ins style="font-weight: bold; text-decoration: none;">7</ins>.<ins style="font-weight: bold; text-decoration: none;">2508  </ins>000110010011 MOEBIUS     -0.068 0.583</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>  592 -291349.2654 124.5713034 <del style="font-weight: bold; text-decoration: none;">17</del>.<del style="font-weight: bold; text-decoration: none;">17870007 </del>000000100011 MOEBIUS     -0.0352 0.5824</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>  592 -291349.2654 124.5713034 <ins style="font-weight: bold; text-decoration: none;">8</ins>.<ins style="font-weight: bold; text-decoration: none;">1513  </ins>000000100011 MOEBIUS     -0.0352 0.5824</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>  6183 -291337.9207 125.866483 <del style="font-weight: bold; text-decoration: none;">28</del>.<del style="font-weight: bold; text-decoration: none;">52344432 </del>000110010011 MOEBIUS     -1.4859 0.2007</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>  6183 -291337.9207 125.866483 <ins style="font-weight: bold; text-decoration: none;">19</ins>.<ins style="font-weight: bold; text-decoration: none;">496  </ins>000110010011 MOEBIUS     -1.4859 0.2007</div></td></tr> </table> Emucke https://hergipedia.oc.uni-kiel.de/mediawiki/index.php?title=Dichtefunktionalrechnung_de_12-Annulen&diff=3783&oldid=prev Emucke am 27. Juli 2009 um 07:11 Uhr 2009-07-27T07:11:04Z <p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="de"> <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 27. Juli 2009, 07:11 Uhr</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l2">Zeile 2:</td> <td colspan="2" class="diff-lineno">Zeile 2:</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>  lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ</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>  lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ</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>  1088 -290776.321 132.5965224 0 000001100011 <del style="font-weight: bold; text-decoration: none;">HUECKEL </del>-0.6303 0.3417</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>  1088 -290776.321 132.5965224 0 <ins style="font-weight: bold; text-decoration: none;">        </ins>000001100011 <ins style="font-weight: bold; text-decoration: none;">- </ins>-0.6303 0.3417</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>  4643 -290771.7483 132.9560854 4.572661727 000001100011 HUECKEL -0.419 0.4235</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>  4643 -290771.7483 132.9560854 4.572661727 000001100011 HUECKEL -0.419 0.4235</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>  559 -290768.4119 133.3432587 7.909129738 000011000011 HUECKEL -0.5073 0.4854</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>  559 -290768.4119 133.3432587 7.909129738 000011000011 HUECKEL -0.5073 0.4854</div></td></tr> <tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l21">Zeile 21:</td> <td colspan="2" class="diff-lineno">Zeile 21:</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>  lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ        NICS</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>  lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ        NICS</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>  1088 -291172.6196 131.4933607 0         000001100011 <del style="font-weight: bold; text-decoration: none;">HUECKEL </del>  -0.8977 0.3      -21.1259</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>  1088 -291172.6196 131.4933607 0         000001100011 <ins style="font-weight: bold; text-decoration: none;">- </ins>  -0.8977 0.3      -21.1259</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>  4643 -291168.9712 131.8046054 3.648340233 000001100011 HUECKEL   -0.6598 0.3858    -31.3682</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>  4643 -291168.9712 131.8046054 3.648340233 000001100011 HUECKEL   -0.6598 0.3858    -31.3682</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>  559 -291159.5894 132.1509907 13.03023477 000011000011 HUECKEL   -0.8156 0.456    -16.2057</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>  559 -291159.5894 132.1509907 13.03023477 000011000011 HUECKEL   -0.8156 0.456    -16.2057</div></td></tr> <tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l40">Zeile 40:</td> <td colspan="2" class="diff-lineno">Zeile 40:</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>  lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ</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>  lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ</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>  1088 -291366.4441 126.6634201 0         000001100011 <del style="font-weight: bold; text-decoration: none;">HUECKEL </del>    -0.9522 0.3555</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>  1088 -291366.4441 126.6634201 0         000001100011 <ins style="font-weight: bold; text-decoration: none;">- </ins>    -0.9522 0.3555</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>  4643 -291364.4411 126.9941176 2.003010324 000001100011 HUECKEL     -0.6367 0.4627</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>  4643 -291364.4411 126.9941176 2.003010324 000001100011 HUECKEL     -0.6367 0.4627</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>  146 -291357.4167 125.1755951 9.027351667 000010100011 HUECKEL      0.1212 0.65</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>  146 -291357.4167 125.1755951 9.027351667 000010100011 HUECKEL      0.1212 0.65</div></td></tr> </table> Emucke https://hergipedia.oc.uni-kiel.de/mediawiki/index.php?title=Dichtefunktionalrechnung_de_12-Annulen&diff=3698&oldid=prev Emucke am 13. Juli 2009 um 14:35 Uhr 2009-07-13T14:35:25Z <p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="de"> <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 13. Juli 2009, 14:35 Uhr</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l20">Zeile 20:</td> <td colspan="2" class="diff-lineno">Zeile 20:</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 auf BH&amp;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 auf BH&amp;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>  lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ</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>  lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ <ins style="font-weight: bold; text-decoration: none;">      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>  1088 -291172.6196 131.4933607 0         000001100011 HUECKEL   -0.8977 0.3</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>  1088 -291172.6196 131.4933607 0         000001100011 HUECKEL   -0.8977 0.3 <ins style="font-weight: bold; text-decoration: none;">      -21.1259</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>  4643 -291168.9712 131.8046054 3.648340233 000001100011 HUECKEL   -0.6598 0.3858</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>  4643 -291168.9712 131.8046054 3.648340233 000001100011 HUECKEL   -0.6598 0.3858 <ins style="font-weight: bold; text-decoration: none;">  -31.3682</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>  559 -291159.5894 132.1509907 13.03023477 000011000011 HUECKEL   -0.8156 0.456</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>  559 -291159.5894 132.1509907 13.03023477 000011000011 HUECKEL   -0.8156 0.456 <ins style="font-weight: bold; text-decoration: none;">    -16.2057</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>  146 -291158.714 129.9076442 13.90561052 000010100011 HUECKEL   -0.0241 0.5547</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>  146 -291158.714 129.9076442 13.90561052 000010100011 HUECKEL   -0.0241 0.5547 <ins style="font-weight: bold; text-decoration: none;">  -6.8183</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>  61 -291156.6488 129.9647476 15.97074428 000001000001 HUECKEL     0.103 0.6066</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>  61 -291156.6488 129.9647476 15.97074428 000001000001 HUECKEL     0.103 0.6066 <ins style="font-weight: bold; text-decoration: none;">  -7.7880</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>  73 -291156.4474 129.8128903 16.17217483 001100110011 HUECKEL   -0.1132 0.523</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>  73 -291156.4474 129.8128903 16.17217483 001100110011 HUECKEL   -0.1132 0.523 <ins style="font-weight: bold; text-decoration: none;">    0.8343</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>  849 -291155.9316 128.9977554 16.68798764 000111000111 HUECKEL   -0.249 0.4584</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>  849 -291155.9316 128.9977554 16.68798764 000111000111 HUECKEL   -0.249 0.4584 <ins style="font-weight: bold; text-decoration: none;">  -5.3644</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>  13 -291155.9504 128.7492617 16.66916236 000111000111 HUECKEL   -0.213 0.4749</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>  13 -291155.9504 128.7492617 16.66916236 000111000111 HUECKEL   -0.213 0.4749 <ins style="font-weight: bold; text-decoration: none;">  -5.3043</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>  358 -291153.655 129.4809377 18.96459211 000001100011 HUECKEL   -0.1487 0.5007</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>  358 -291153.655 129.4809377 18.96459211 000001100011 HUECKEL   -0.1487 0.5007 <ins style="font-weight: bold; text-decoration: none;">  -3.1477</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>  194 -291153.5778 129.1289049 19.04177578 000010000111 HUECKEL   -0.1566 0.4966</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>  194 -291153.5778 129.1289049 19.04177578 000010000111 HUECKEL   -0.1566 0.4966 <ins style="font-weight: bold; text-decoration: none;">  -3.4663</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>  1454 -291151.7072 129.3127652 20.9123816 000110010011 MOEBIUS   -0.2303 0.4735</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>  1454 -291151.7072 129.3127652 20.9123816 000110010011 MOEBIUS   -0.2303 0.4735 <ins style="font-weight: bold; text-decoration: none;">  0.3211</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>  421 -291150.7164 129.8988591 21.9032191 000001000001 HUECKEL     0.039 0.5821</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>  421 -291150.7164 129.8988591 21.9032191 000001000001 HUECKEL     0.039 0.5821 <ins style="font-weight: bold; text-decoration: none;">  -8.8075 </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>  592 -291151.0082 129.3410031 21.61142718 000000100011 MOEBIUS   -0.2112 0.4735</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>  592 -291151.0082 129.3410031 21.61142718 000000100011 MOEBIUS   -0.2112 0.4735 <ins style="font-weight: bold; text-decoration: none;">  -2.0041</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>  6183 -291143.1392 130.8382408 29.48039631 000110010011 MOEBIUS   -1.367 0.1545</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>  6183 -291143.1392 130.8382408 29.48039631 000110010011 MOEBIUS   -1.367 0.1545 <ins style="font-weight: bold; text-decoration: none;">  -30.5176 </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;"><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> </table> Emucke https://hergipedia.oc.uni-kiel.de/mediawiki/index.php?title=Dichtefunktionalrechnung_de_12-Annulen&diff=3694&oldid=prev Emucke am 13. Juli 2009 um 09:11 Uhr 2009-07-13T09:11:15Z <p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="de"> <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 13. Juli 2009, 09:11 Uhr</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l40">Zeile 40:</td> <td colspan="2" class="diff-lineno">Zeile 40:</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>  lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ</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>  lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ</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>  146 -291357.4167 125.1755951 <del style="font-weight: bold; text-decoration: none;">0 </del>000010100011 HUECKEL 0.1212 0.65</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;"> 1088 -291366.4441 126.6634201 0         000001100011 HUECKEL     -0.9522 0.3555</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>  61 -291356.0607 125.2088531 <del style="font-weight: bold; text-decoration: none;">1</del>.<del style="font-weight: bold; text-decoration: none;">35604803 </del>000001000001 HUECKEL 0.2596 0.7035</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;"> 4643 -291364.4411 126.9941176 2.003010324 000001100011 HUECKEL     -0.6367 0.4627</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>  73 -291354.9695 125.0438181 <del style="font-weight: bold; text-decoration: none;">2</del>.<del style="font-weight: bold; text-decoration: none;">44728705 </del>001100110011 HUECKEL 0.0271 0.6209</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>  146 -291357.4167 125.1755951 <ins style="font-weight: bold; text-decoration: none;">9.027351667 </ins>000010100011 HUECKEL <ins style="font-weight: bold; text-decoration: none;">    </ins>0.1212 0.65</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>  559 -291352.7669 127.2269236 <del style="font-weight: bold; text-decoration: none;">4</del>.<del style="font-weight: bold; text-decoration: none;">649845395 </del>000011000011 HUECKEL -0.934 0.5045</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>  61 -291356.0607 125.2088531 <ins style="font-weight: bold; text-decoration: none;">10</ins>.<ins style="font-weight: bold; text-decoration: none;">3833997 </ins>000001000001 HUECKEL <ins style="font-weight: bold; text-decoration: none;">    </ins>0.2596 0.7035</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>  13 -291353.6937 124.0649032 <del style="font-weight: bold; text-decoration: none;">3</del>.<del style="font-weight: bold; text-decoration: none;">723013863 </del>000111000111 HUECKEL -0.0855 0.5662</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>  73 -291354.9695 125.0438181 <ins style="font-weight: bold; text-decoration: none;">11</ins>.<ins style="font-weight: bold; text-decoration: none;">47463872 </ins>001100110011 HUECKEL <ins style="font-weight: bold; text-decoration: none;">    </ins>0.0271 0.6209</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>  849 -291353.7433 123.9619917 <del style="font-weight: bold; text-decoration: none;">3</del>.<del style="font-weight: bold; text-decoration: none;">673440613 </del>000111000111 HUECKEL -0.1315 0.5455</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>  559 -291352.7669 127.2269236 <ins style="font-weight: bold; text-decoration: none;">13</ins>.<ins style="font-weight: bold; text-decoration: none;">67719706 </ins>000011000011 HUECKEL <ins style="font-weight: bold; text-decoration: none;">    </ins>-0.934 0.5045</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>  358 -291352.1137 124.7231607 <del style="font-weight: bold; text-decoration: none;">5</del>.<del style="font-weight: bold; text-decoration: none;">303082785 </del>000001100011 HUECKEL 0.0069 0.601</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>  13 -291353.6937 124.0649032 <ins style="font-weight: bold; text-decoration: none;">12</ins>.<ins style="font-weight: bold; text-decoration: none;">75036553 </ins>000111000111 HUECKEL <ins style="font-weight: bold; text-decoration: none;">    </ins>-0.0855 0.5662</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>  194 -291351.8005 124.3717554 <del style="font-weight: bold; text-decoration: none;">5</del>.<del style="font-weight: bold; text-decoration: none;">616210025 </del>000010000111 HUECKEL -0.0286 0.5858</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>  849 -291353.7433 123.9619917 <ins style="font-weight: bold; text-decoration: none;">12</ins>.<ins style="font-weight: bold; text-decoration: none;">70079228 </ins>000111000111 HUECKEL <ins style="font-weight: bold; text-decoration: none;">    </ins>-0.1315 0.5455</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>  592 -291349.2654 124.5713034 <del style="font-weight: bold; text-decoration: none;">8</del>.<del style="font-weight: bold; text-decoration: none;">151348405 </del>000000100011 MOEBIUS -0.0352 0.5824</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>  358 -291352.1137 124.7231607 <ins style="font-weight: bold; text-decoration: none;">14</ins>.<ins style="font-weight: bold; text-decoration: none;">33043445 </ins>000001100011 HUECKEL <ins style="font-weight: bold; text-decoration: none;">    </ins>0.0069 0.601</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;"> 2004 -291351.7911 124.937769 14.65297433 000001000011 MOEBIUS     0.1048 0.64</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>  194 -291351.8005 124.3717554 <ins style="font-weight: bold; text-decoration: none;">14</ins>.<ins style="font-weight: bold; text-decoration: none;">64356169 </ins>000010000111 HUECKEL <ins style="font-weight: bold; text-decoration: none;">    </ins>-0.0286 0.5858</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;"> 1454 -291350.1659 124.6673124 16.27822394 000110010011 MOEBIUS     -0.068 0.583</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>  592 -291349.2654 124.5713034 <ins style="font-weight: bold; text-decoration: none;">17</ins>.<ins style="font-weight: bold; text-decoration: none;">17870007 </ins>000000100011 MOEBIUS <ins style="font-weight: bold; text-decoration: none;">    </ins>-0.0352 0.5824</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;"> 6183 -291337.9207 125.866483 28.52344432 000110010011 MOEBIUS     -1.4859 0.2007</ins></div></td></tr> </table> Emucke https://hergipedia.oc.uni-kiel.de/mediawiki/index.php?title=Dichtefunktionalrechnung_de_12-Annulen&diff=3693&oldid=prev Emucke am 13. Juli 2009 um 08:56 Uhr 2009-07-13T08:56:24Z <p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="de"> <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 13. Juli 2009, 08:56 Uhr</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l19">Zeile 19:</td> <td colspan="2" class="diff-lineno">Zeile 19:</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 auf BH&amp;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 auf BH&amp;HLYP/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;"> lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ</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;"> 1088 -291172.6196 131.4933607 0         000001100011 HUECKEL   -0.8977 0.3</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;"> 4643 -291168.9712 131.8046054 3.648340233 000001100011 HUECKEL   -0.6598 0.3858</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;"> 559 -291159.5894 132.1509907 13.03023477 000011000011 HUECKEL   -0.8156 0.456</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;"> 146 -291158.714 129.9076442 13.90561052 000010100011 HUECKEL   -0.0241 0.5547</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;"> 61 -291156.6488 129.9647476 15.97074428 000001000001 HUECKEL     0.103 0.6066</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;"> 73 -291156.4474 129.8128903 16.17217483 001100110011 HUECKEL   -0.1132 0.523</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;"> 849 -291155.9316 128.9977554 16.68798764 000111000111 HUECKEL   -0.249 0.4584</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;"> 13 -291155.9504 128.7492617 16.66916236 000111000111 HUECKEL   -0.213 0.4749</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;"> 358 -291153.655 129.4809377 18.96459211 000001100011 HUECKEL   -0.1487 0.5007</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;"> 194 -291153.5778 129.1289049 19.04177578 000010000111 HUECKEL   -0.1566 0.4966</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;"> 1454 -291151.7072 129.3127652 20.9123816 000110010011 MOEBIUS   -0.2303 0.4735</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;"> 421 -291150.7164 129.8988591 21.9032191 000001000001 HUECKEL     0.039 0.5821</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;"> 592 -291151.0082 129.3410031 21.61142718 000000100011 MOEBIUS   -0.2112 0.4735</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;"> 6183 -291143.1392 130.8382408 29.48039631 000110010011 MOEBIUS   -1.367 0.1545</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;"></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;"><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 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 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;"> lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ</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;"> 146 -291357.4167 125.1755951 0 000010100011 HUECKEL 0.1212 0.65</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;"> 61 -291356.0607 125.2088531 1.35604803 000001000001 HUECKEL 0.2596 0.7035</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;"> 73 -291354.9695 125.0438181 2.44728705 001100110011 HUECKEL 0.0271 0.6209</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;"> 559 -291352.7669 127.2269236 4.649845395 000011000011 HUECKEL -0.934 0.5045</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;"> 13 -291353.6937 124.0649032 3.723013863 000111000111 HUECKEL -0.0855 0.5662</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;"> 849 -291353.7433 123.9619917 3.673440613 000111000111 HUECKEL -0.1315 0.5455</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;"> 358 -291352.1137 124.7231607 5.303082785 000001100011 HUECKEL 0.0069 0.601</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;"> 194 -291351.8005 124.3717554 5.616210025 000010000111 HUECKEL -0.0286 0.5858</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;"> 592 -291349.2654 124.5713034 8.151348405 000000100011 MOEBIUS -0.0352 0.5824</ins></div></td></tr> </table> Emucke https://hergipedia.oc.uni-kiel.de/mediawiki/index.php?title=Dichtefunktionalrechnung_de_12-Annulen&diff=3692&oldid=prev Emucke am 13. Juli 2009 um 08:25 Uhr 2009-07-13T08:25:46Z <p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="de"> <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 13. Juli 2009, 08:25 Uhr</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1">Zeile 1:</td> <td colspan="2" class="diff-lineno">Zeile 1:</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;"> Berechnungen auf KMLYP/6-311+G**</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;"></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;"> lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ</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;"> 1088 -290776.321 132.5965224 0 000001100011 HUECKEL -0.6303 0.3417</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;"> 4643 -290771.7483 132.9560854 4.572661727 000001100011 HUECKEL -0.419 0.4235</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;"> 559 -290768.4119 133.3432587 7.909129738 000011000011 HUECKEL -0.5073 0.4854</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;"> 146 -290756.7452 130.9944907 19.57578636 000010100011 HUECKEL 0.0828 0.5847</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;"> 61 -290755.3295 131.0402988 20.99144779 000001000001 HUECKEL 0.2011 0.6373</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;"> 73 -290754.3902 130.8758914 21.93082952 001100110011 HUECKEL 0.0009 0.55</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;"> 849 -290753.6968 129.9346271 22.62422751 000111000111 HUECKEL -0.1196 0.4944</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;"> 13 -290753.7808 129.7683371 22.54014124 000111000111 HUECKEL -0.0822 0.5114</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;"> 2004 -290751.006 130.358196 25.31498825 000010000111 HUECKEL -0.0105 0.5451</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;"> 194 -290751.0807 130.1498629 25.24031462 000010000111 HUECKEL -0.0483 0.5257</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;"> 358 -290750.6791 130.4968756 25.6419207 000001100011 HUECKEL -0.0477 0.5261</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;"> 421 -290748.425 131.0616342 27.89593482 000001000001 HUECKEL 0.1655 0.6221</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;"> 1454 -290749.0111 130.3826689 27.30984095 000110010011 MOEBIUS -0.1066 0.5026</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;"> 592 -290748.2324 130.3713737 28.08858024 000000100011 MOEBIUS -0.1078 0.4992</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;"><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;"> Berechnungen auf KMLYP/6-311+G**</del></div></td><td colspan="2" class="diff-side-added"></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 auf BH&amp;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 auf BH&amp;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"></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 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 auf B3LYP/6-311+G**</div></td></tr> </table> Emucke https://hergipedia.oc.uni-kiel.de/mediawiki/index.php?title=Dichtefunktionalrechnung_de_12-Annulen&diff=3691&oldid=prev Emucke: Die Seite wurde neu angelegt: „ Berechnungen auf KMLYP/6-311+G** Berechnungen auf BH&HLYP/6-311+G** Berechnungen auf B3LYP/6-311+G**“ 2009-07-13T08:09:00Z <p>Die Seite wurde neu angelegt: „ Berechnungen auf KMLYP/6-311+G** Berechnungen auf BH&amp;HLYP/6-311+G** Berechnungen auf B3LYP/6-311+G**“</p> <p><b>Neue Seite</b></p><div><br /> Berechnungen auf KMLYP/6-311+G**<br /> <br /> Berechnungen auf BH&amp;HLYP/6-311+G**<br /> <br /> Berechnungen auf B3LYP/6-311+G**</div> Emucke