Dichtefunktionalberechnungen der 14-Annulendianion
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Berechnungen auf B3LYP/6-311+G**
lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ 15 -339898.1757 141.3396123 0 00011000110011 HUECKEL 0.6216 0.9041 236 -339898.1349 141.224778 0.040788117 00001000110011 MOEBIUS 0.8401 0.9906 470 -339898.1612 140.8639601 0.014432718 00011001100111 MOEBIUS 0.8085 0.982 667 -339897.3737 140.8652151 0.801957141 00011011000111 MOEBIUS 0.823 0.9895 339 -339896.4889 140.8790203 1.686745536 00010001100011 MOEBIUS 0.848 0.991 1128 -339895.5433 141.5460629 2.632402352 00001000011011 MOEBIUS 0.8357 0.9922 767 -339895.7754 140.9047482 2.400223838 00101100110011 MOEBIUS 0.8289 0.9918 1058 -339894.8342 141.1030412 3.341488087 00001001100011 MOEBIUS 0.8394 0.9913 951 -339894.105 140.9662441 4.070654126 00010110011011 MOEBIUS 0.8044 0.9826 758 -339894.265 140.5991511 3.910639204 00011001110011 MOEBIUS 0.7612 0.9622 2078 -339893.8157 140.9725192 4.359936006 00110110011011 HUECKEL 0.5811 0.8991 1 -339893.6915 140.7742262 4.484182887 00110110011011 HUECKEL 0.6126 0.9116 57 -339893.2654 140.8702352 4.910261838 00110110011011 HUECKEL 0.5668 0.8959 127 -339891.5328 140.7710887 6.642815567 00110011011011 HUECKEL 0.5804 0.8992 1151 -339890.8897 140.597896 7.286012804 00110110011111 MOEBIUS 0.6549 0.9284 209 -339889.543 140.9442813 8.632648191 00010100011011 HUECKEL 0.5948 0.8985 3471 -339887.2608 141.0635081 10.91490024 00000100110011 MOEBIUS 0.7874 0.9742 3299 -339883.315 140.9041207 14.86067998 00010011001111 MOEBIUS 0.8126 0.9871