Dichtefunktionalrechnungen der 20-Annulen
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Berechnungen auf KMLYP/6-311+G** lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ 1187 -484625.5028 218.771147 0 00110111101100111111 HUECKEL 0.3238 0.6905 1275 -484625.2856 218.6870608 0.217118287 00111101101101101111 HUECKEL 0.3292 0.6929 77 -484624.778 218.8809612 0.724773472 00110011110011001111 HUECKEL 0.3073 0.6822 1657 -484624.5577 218.7949924 0.945029307 00011110011011001111 HUECKEL 0.2813 0.6707 1860 -484624.5188 218.6826682 0.983934896 00110110111100111111 HUECKEL 0.3234 0.6903 414 -484623.9095 219.0215233 1.59324662 00010111001101101111 HUECKEL 0.3185 0.6886 366 -484623.5694 218.9073166 1.933356769 00101110011011011011 HUECKEL 0.306 0.683 552 -484622.9934 219.1068646 2.50941049 00011101001101101111 HUECKEL 0.301 0.6809 708 -484622.7863 219.0704691 2.716488626 00011101001100111111 HUECKEL 0.3092 0.6845 718 -484623.0197 218.8012675 2.483055091 00011011110001110111 HUECKEL 0.2769 0.6698 893 -484623.0197 218.7560868 2.483055091 00011011001111000111 MOEBIUS 0.2732 0.6681
Berechnungen auf BH&HLYP/6-311+G** lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ NICS 1275 -485297.3828 217.0109829 0 00111101101101101111 HUECKEL 0.2865 0.6834 4.6881 1187 -485296.8388 217.1383673 0.544050737 00110111101100111111 HUECKEL 0.2818 0.6813 77 -485296.7378 217.1960982 0.645079766 00110011110011001111 HUECKEL 0.2674 0.6736 1657 -485296.3336 217.1741353 1.049195884 00011110011011001111 HUECKEL 0.2395 0.6615 1860 -485296.2608 217.0009427 1.121986986 00110110111100111111 HUECKEL 0.277 0.6791 366 -485295.0385 217.1797829 2.344375492 00101110011011011011 HUECKEL 0.2573 0.6712 893 -485294.0464 217.0141204 3.336468011 00011011001111000111 MOEBIUS 0.2144 0.6519 -0.4665 552 -485293.6786 217.3379153 3.704188578 00011101001101101111 HUECKEL 0.2502 0.6683 708 -485293.1961 217.3241101 4.186743384 00011101001100111111 HUECKEL 0.2562 0.6707 718 -485293.3674 216.987765 4.01543329 00011011110001110111 HUECKEL 0.2207 0.6547
Berechnungen auf B3LYP/6-311+G**
lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ 1275 -485631.617 209.2148048 0 00111101101101101111 HUECKEL 0.4863 0.7928 1187 -485630.8784 209.2963811 0.738578682 00110111101100111111 HUECKEL 0.4816 0.7907 77 -485630.2842 209.4771038 1.332830178 00110011110011001111 HUECKEL 0.4907 0.7924 1860 -485630.153 209.3026562 1.463979664 00110110111100111111 HUECKEL 0.4767 0.7883 1657 -485629.4483 209.4865165 2.168672832 00011110011011001111 HUECKEL 0.4612 0.7797 366 -485628.6395 209.3672897 2.977532578 00101110011011011011 HUECKEL 0.4549 0.7803 414 -485628.1475 209.4513759 3.469500026 00010111001101101111 HUECKEL 0.47 0.7868 893 -485627.5482 209.1495439 4.068771598 00011011001111000111 MOEBIUS 0.5205 0.8066 552 -485626.9929 209.5022042 4.624117506 00011101001101101111 HUECKEL 0.4503 0.779 708 -485626.4168 209.4777313 5.200171227 00011101001100111111 HUECKEL 0.4571 0.7814 718 -485626.1495 209.1733892 5.467490274 00011011110001110111 HUECKEL 0.4173 0.7636