Dichtefunktionalrechnungen 18-Annulendikationen: Unterschied zwischen den Versionen
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Berechnungen auf KMLYP/6-311+G** | |||
lognumber E(kcal/mol) Erel(kcal/mol) CANE string Moebiusity HOMA AJ | |||
200 -435761.6863 197.2908693 0 000111111000111111 HUECKEL 0.7336 0.876 | |||
42 -435760.4419 197.2726716 1.244351338 001101111001101111 HUECKEL 0.7092 0.8655 | |||
66 -435760.1213 197.1860752 1.565008693 001101111001101111 HUECKEL 0.6944 0.8593 | |||
2760 -435759.8351 197.2632589 1.851153025 001101101101100111 MOEBIUS 0.8371 0.9238 | |||
2 -435759.9255 197.1703875 1.760791657 011011011011011011 HUECKEL 0.6851 0.8555 | |||
134 -435758.838 197.2651414 2.848265621 001101101100111111 HUECKEL 0.7072 0.8645 | |||
150 -435758.5682 197.2532188 3.118094706 000111101100111111 HUECKEL 0.7187 0.8696 | |||
23 -435758.5406 197.1841927 3.145705124 001101111001111011 HUECKEL 0.7045 0.8636 | |||
192 -435757.972 197.0900663 3.714228731 001101101111001111 HUECKEL 0.6996 0.8616 | |||
259 -435757.7744 197.2507087 3.911894223 001101100111001111 MOEBIUS 0.8297 0.9204 | |||
62 -435757.4876 197.1503072 4.198666065 000101100110011011 MOEBIUS 0.884 0.944 | |||
Berechnungen auf BH&HLYP/6-311+G** | Berechnungen auf BH&HLYP/6-311+G** | ||
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 NICS | ||
2 -436388.4679 195.9040733 0 011011011011011011 HUECKEL 0.6595 0.8518 | 2 -436388.4679 195.9040733 0 011011011011011011 HUECKEL 0.6595 0.8518 17.8461 | ||
42 -436388.1667 196.0496555 0.30120456 001101111001101111 HUECKEL 0.6835 0.8609 | 42 -436388.1667 196.0496555 0.30120456 001101111001101111 HUECKEL 0.6835 0.8609 12.7219 | ||
200 -436387.7054 196.014515 0.762424043 000111111000111111 HUECKEL 0.7011 0.868 | 200 -436387.7054 196.014515 0.762424043 000111111000111111 HUECKEL 0.7011 0.868 3.2408 | ||
66 -436387.669 195.9185061 0.798819594 001101111001101111 HUECKEL 0.6668 0.8541 | 66 -436387.669 195.9185061 0.798819594 001101111001101111 HUECKEL 0.6668 0.8541 13.8419 | ||
2760 -436387.4858 195.9247811 0.982052368 001101101101100111 MOEBIUS 0.8292 0.9261 | 2760 -436387.4858 195.9247811 0.982052368 001101101101100111 MOEBIUS 0.8292 0.9261 -8.3629 | ||
134 -436386.714 196.012005 1.753889052 001101101100111111 HUECKEL 0.6806 0.8595 | 134 -436386.714 196.012005 1.753889052 001101101100111111 HUECKEL 0.6806 0.8595 | ||
23 -436386.2358 195.946744 2.232051292 001101111001111011 HUECKEL 0.6768 0.8583 | 23 -436386.2358 195.946744 2.232051292 001101111001111011 HUECKEL 0.6768 0.8583 | ||
150 -436385.6955 195.9981998 2.772336971 000111101100111111 HUECKEL 0.6889 0.8631 | 150 -436385.6955 195.9981998 2.772336971 000111101100111111 HUECKEL 0.6889 0.8631 | ||
| Zeile 32: | Zeile 46: | ||
150 -436683.6282 189.2851031 5.692138674 000111101100111111 HUECKEL 0.7477 0.9095 | 150 -436683.6282 189.2851031 5.692138674 000111101100111111 HUECKEL 0.7477 0.9095 | ||
192 -436683.7224 189.0824176 5.598012249 001101101111001111 HUECKEL 0.7387 0.9073 | 192 -436683.7224 189.0824176 5.598012249 001101101111001111 HUECKEL 0.7387 0.9073 | ||
B2PLYP/6-31G* | |||
2760 -695.2353344 0 | |||
2 -695.2252801 0.010054244 | |||
Aktuelle Version vom 25. August 2009, 10:18 Uhr
Berechnungen auf KMLYP/6-311+G**
lognumber E(kcal/mol) Erel(kcal/mol) CANE string Moebiusity HOMA AJ 200 -435761.6863 197.2908693 0 000111111000111111 HUECKEL 0.7336 0.876 42 -435760.4419 197.2726716 1.244351338 001101111001101111 HUECKEL 0.7092 0.8655 66 -435760.1213 197.1860752 1.565008693 001101111001101111 HUECKEL 0.6944 0.8593 2760 -435759.8351 197.2632589 1.851153025 001101101101100111 MOEBIUS 0.8371 0.9238 2 -435759.9255 197.1703875 1.760791657 011011011011011011 HUECKEL 0.6851 0.8555 134 -435758.838 197.2651414 2.848265621 001101101100111111 HUECKEL 0.7072 0.8645 150 -435758.5682 197.2532188 3.118094706 000111101100111111 HUECKEL 0.7187 0.8696 23 -435758.5406 197.1841927 3.145705124 001101111001111011 HUECKEL 0.7045 0.8636 192 -435757.972 197.0900663 3.714228731 001101101111001111 HUECKEL 0.6996 0.8616 259 -435757.7744 197.2507087 3.911894223 001101100111001111 MOEBIUS 0.8297 0.9204 62 -435757.4876 197.1503072 4.198666065 000101100110011011 MOEBIUS 0.884 0.944
Berechnungen auf BH&HLYP/6-311+G**
lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ NICS 2 -436388.4679 195.9040733 0 011011011011011011 HUECKEL 0.6595 0.8518 17.8461 42 -436388.1667 196.0496555 0.30120456 001101111001101111 HUECKEL 0.6835 0.8609 12.7219 200 -436387.7054 196.014515 0.762424043 000111111000111111 HUECKEL 0.7011 0.868 3.2408 66 -436387.669 195.9185061 0.798819594 001101111001101111 HUECKEL 0.6668 0.8541 13.8419 2760 -436387.4858 195.9247811 0.982052368 001101101101100111 MOEBIUS 0.8292 0.9261 -8.3629 134 -436386.714 196.012005 1.753889052 001101101100111111 HUECKEL 0.6806 0.8595 23 -436386.2358 195.946744 2.232051292 001101111001111011 HUECKEL 0.6768 0.8583 150 -436385.6955 195.9981998 2.772336971 000111101100111111 HUECKEL 0.6889 0.8631 192 -436385.7922 195.8425774 2.675700508 001101101111001111 HUECKEL 0.6745 0.8575 106 -436385.5048 195.5827885 2.963099859 001101101100110111 MOEBIUS 0.9082 0.9605 259 -436384.9594 195.8883856 3.508405614 001101100111001111 MOEBIUS 0.816 0.9202 62 -436384.8452 195.7396658 3.622612344 000101100110011011 MOEBIUS 0.893 0.9535
Berechnungen auf B3LYP/6-311+G** lognumber E(kcal/mol) Erel(kcal/mol) CANE string Moebiusity HOMA AJ 2760 -436689.3204 189.3465991 0 001101101101100111 MOEBIUS 0.928 0.9875 106 -436688.3666 189.2179596 0.95381444 001101101100110111 MOEBIUS 0.9504 0.9955 62 -436687.6656 189.2894957 1.654742551 000101100110011011 MOEBIUS 0.9561 0.9974 2 -436686.4834 189.0359819 2.836970449 011011011011011011 HUECKEL 0.7208 0.9021 259 -436686.3102 189.2022719 3.010163071 001101100111001111 MOEBIUS 0.9236 0.9854 42 -436686.0316 189.2769455 3.288777289 001101111001101111 HUECKEL 0.7463 0.9095 200 -436685.4072 189.2650228 3.913149242 000111111000111111 HUECKEL 0.7569 0.9123 66 -436685.2585 189.0999878 4.061868993 001101111001101111 HUECKEL 0.7348 0.9054 134 -436684.5005 189.2637678 4.819900469 001101101100111111 HUECKEL 0.7413 0.907 23 -436684.1403 189.1338733 5.180090922 001101111001111011 HUECKEL 0.7414 0.908 150 -436683.6282 189.2851031 5.692138674 000111101100111111 HUECKEL 0.7477 0.9095 192 -436683.7224 189.0824176 5.598012249 001101101111001111 HUECKEL 0.7387 0.9073
B2PLYP/6-31G*
2760 -695.2353344 0 2 -695.2252801 0.010054244