Dichtefunktionalrechnung de 12-Annulen: Unterschied zwischen den Versionen
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| Zeile 3: | Zeile 3: | ||
lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ | lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ | ||
1088 -290776.321 132.5965224 0 000001100011 - -0.6303 0.3417 | 1088 -290776.321 132.5965224 0 000001100011 - -0.6303 0.3417 | ||
4643 -290771.7483 132.9560854 4.572661727 000001100011 | 4643 -290771.7483 132.9560854 4.572661727 000001100011 - -0.419 0.4235 | ||
559 -290768.4119 133.3432587 7.909129738 000011000011 | 559 -290768.4119 133.3432587 7.909129738 000011000011 - -0.5073 0.4854 | ||
146 -290756.7452 130.9944907 19.57578636 000010100011 HUECKEL 0.0828 0.5847 | 146 -290756.7452 130.9944907 19.57578636 000010100011 HUECKEL 0.0828 0.5847 | ||
61 -290755.3295 131.0402988 20.99144779 000001000001 HUECKEL 0.2011 0.6373 | 61 -290755.3295 131.0402988 20.99144779 000001000001 HUECKEL 0.2011 0.6373 | ||
| Zeile 22: | Zeile 22: | ||
lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ NICS | lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ NICS | ||
1088 -291172.6196 131.4933607 0 000001100011 - -0.8977 0.3 -21.1259 | 1088 -291172.6196 131.4933607 0 000001100011 - -0.8977 0.3 -21.1259 | ||
4643 -291168.9712 131.8046054 3.648340233 000001100011 | 4643 -291168.9712 131.8046054 3.648340233 000001100011 - -0.6598 0.3858 -31.3682 | ||
559 -291159.5894 132.1509907 13.03023477 000011000011 | 559 -291159.5894 132.1509907 13.03023477 000011000011 - -0.8156 0.456 -16.2057 | ||
146 -291158.714 129.9076442 13.90561052 000010100011 HUECKEL -0.0241 0.5547 -6.8183 | 146 -291158.714 129.9076442 13.90561052 000010100011 HUECKEL -0.0241 0.5547 -6.8183 | ||
61 -291156.6488 129.9647476 15.97074428 000001000001 HUECKEL 0.103 0.6066 -7.7880 | 61 -291156.6488 129.9647476 15.97074428 000001000001 HUECKEL 0.103 0.6066 -7.7880 | ||
| Zeile 41: | Zeile 41: | ||
lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ | lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ | ||
1088 -291366.4441 126.6634201 -9.027 000001100011 - -0.9522 0.3555 | 1088 -291366.4441 126.6634201 -9.027 000001100011 - -0.9522 0.3555 | ||
4643 -291364.4411 126.9941176 -7.024 000001100011 | 4643 -291364.4411 126.9941176 -7.024 000001100011 - -0.6367 0.4627 | ||
146 -291357.4167 125.1755951 0.0 000010100011 | 146 -291357.4167 125.1755951 0.0 000010100011 - 0.1212 0.65 | ||
61 -291356.0607 125.2088531 1.356 000001000001 HUECKEL 0.2596 0.7035 | 61 -291356.0607 125.2088531 1.356 000001000001 HUECKEL 0.2596 0.7035 | ||
73 -291354.9695 125.0438181 2.447 001100110011 HUECKEL 0.0271 0.6209 | 73 -291354.9695 125.0438181 2.447 001100110011 HUECKEL 0.0271 0.6209 | ||
Version vom 27. Juli 2009, 08:20 Uhr
Berechnungen auf KMLYP/6-311+G**
lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ 1088 -290776.321 132.5965224 0 000001100011 - -0.6303 0.3417 4643 -290771.7483 132.9560854 4.572661727 000001100011 - -0.419 0.4235 559 -290768.4119 133.3432587 7.909129738 000011000011 - -0.5073 0.4854 146 -290756.7452 130.9944907 19.57578636 000010100011 HUECKEL 0.0828 0.5847 61 -290755.3295 131.0402988 20.99144779 000001000001 HUECKEL 0.2011 0.6373 73 -290754.3902 130.8758914 21.93082952 001100110011 HUECKEL 0.0009 0.55 849 -290753.6968 129.9346271 22.62422751 000111000111 HUECKEL -0.1196 0.4944 13 -290753.7808 129.7683371 22.54014124 000111000111 HUECKEL -0.0822 0.5114 2004 -290751.006 130.358196 25.31498825 000010000111 HUECKEL -0.0105 0.5451 194 -290751.0807 130.1498629 25.24031462 000010000111 HUECKEL -0.0483 0.5257 358 -290750.6791 130.4968756 25.6419207 000001100011 HUECKEL -0.0477 0.5261 421 -290748.425 131.0616342 27.89593482 000001000001 HUECKEL 0.1655 0.6221 1454 -290749.0111 130.3826689 27.30984095 000110010011 MOEBIUS -0.1066 0.5026 592 -290748.2324 130.3713737 28.08858024 000000100011 MOEBIUS -0.1078 0.4992
Berechnungen auf BH&HLYP/6-311+G**
lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ NICS 1088 -291172.6196 131.4933607 0 000001100011 - -0.8977 0.3 -21.1259 4643 -291168.9712 131.8046054 3.648340233 000001100011 - -0.6598 0.3858 -31.3682 559 -291159.5894 132.1509907 13.03023477 000011000011 - -0.8156 0.456 -16.2057 146 -291158.714 129.9076442 13.90561052 000010100011 HUECKEL -0.0241 0.5547 -6.8183 61 -291156.6488 129.9647476 15.97074428 000001000001 HUECKEL 0.103 0.6066 -7.7880 73 -291156.4474 129.8128903 16.17217483 001100110011 HUECKEL -0.1132 0.523 0.8343 849 -291155.9316 128.9977554 16.68798764 000111000111 HUECKEL -0.249 0.4584 -5.3644 13 -291155.9504 128.7492617 16.66916236 000111000111 HUECKEL -0.213 0.4749 -5.3043 358 -291153.655 129.4809377 18.96459211 000001100011 HUECKEL -0.1487 0.5007 -3.1477 194 -291153.5778 129.1289049 19.04177578 000010000111 HUECKEL -0.1566 0.4966 -3.4663 1454 -291151.7072 129.3127652 20.9123816 000110010011 MOEBIUS -0.2303 0.4735 0.3211 421 -291150.7164 129.8988591 21.9032191 000001000001 HUECKEL 0.039 0.5821 -8.8075 592 -291151.0082 129.3410031 21.61142718 000000100011 MOEBIUS -0.2112 0.4735 -2.0041 6183 -291143.1392 130.8382408 29.48039631 000110010011 MOEBIUS -1.367 0.1545 -30.5176
Berechnungen auf B3LYP/6-311+G**
lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ 1088 -291366.4441 126.6634201 -9.027 000001100011 - -0.9522 0.3555 4643 -291364.4411 126.9941176 -7.024 000001100011 - -0.6367 0.4627 146 -291357.4167 125.1755951 0.0 000010100011 - 0.1212 0.65 61 -291356.0607 125.2088531 1.356 000001000001 HUECKEL 0.2596 0.7035 73 -291354.9695 125.0438181 2.447 001100110011 HUECKEL 0.0271 0.6209 559 -291352.7669 127.2269236 4.6498 000011000011 HUECKEL -0.934 0.5045 13 -291353.6937 124.0649032 3.723 000111000111 HUECKEL -0.0855 0.5662 849 -291353.7433 123.9619917 3.6734 000111000111 HUECKEL -0.1315 0.5455 358 -291352.1137 124.7231607 5.303 000001100011 HUECKEL 0.0069 0.601 2004 -291351.7911 124.937769 5.6162 000001000011 MOEBIUS 0.1048 0.64 194 -291351.8005 124.3717554 7.2508 000010000111 HUECKEL -0.0286 0.5858 1454 -291350.1659 124.6673124 7.2508 000110010011 MOEBIUS -0.068 0.583 592 -291349.2654 124.5713034 8.1513 000000100011 MOEBIUS -0.0352 0.5824 6183 -291337.9207 125.866483 19.496 000110010011 MOEBIUS -1.4859 0.2007