Dichtefunktionalrechnungen 18-Annulendikationen
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Berchnungen auf BH&HLYP/6-311+G**
lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ 2 -436388.4679 195.9040733 0 011011011011011011 HUECKEL 0.6595 0.8518 42 -436388.1667 196.0496555 0.30120456 001101111001101111 HUECKEL 0.6835 0.8609 200 -436387.7054 196.014515 0.762424043 000111111000111111 HUECKEL 0.7011 0.868 66 -436387.669 195.9185061 0.798819594 001101111001101111 HUECKEL 0.6668 0.8541 2760 -436387.4858 195.9247811 0.982052368 001101101101100111 MOEBIUS 0.8292 0.9261 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