Dichtefunktionalberechnungen 18-Annulendianion
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KMLYP/6-311+G**
BH&HLYP/6-311+G** lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ 22 -436753.8152 190.1617339 0 001100110110011011 HUECKEL 0.7009 0.8796 89 -436747.1498 189.5806601 6.665405909 001100110011011011 HUECKEL 0.7018 0.881 328 -436745.9663 190.5558099 7.848888826 000110110011001111 HUECKEL 0.6733 0.8694 2 -436745.3984 189.0893202 8.416784924 011011011011011011 HUECKEL 0.6433 0.859 243 -436744.1315 189.7814631 9.683726604 000110110011011011 HUECKEL 0.676 0.8709 445 -436743.7568 190.1096506 10.05834978 001100110011001111 HUECKEL 0.6763 0.8706 109 -436742.7572 190.0199168 11.05797241 001101101111001111 HUECKEL 0.639 0.8575 42 -436742.6493 189.8373115 11.16590404 001101111001101111 HUECKEL 0.6543 0.8643 62 -436741.912 189.8988074 11.90322771 000101100110011011 MOEBIUS 0.9033 0.9667 100 -436742.0343 189.6540787 11.78086335 001101111001101111 HUECKEL 0.6208 0.8495 414 -436741.4514 190.0330945 12.36381968 000010110011001111 MOEBIUS 0.9457 0.9857 11 -436741.8291 189.3484816 11.98605896 001101101101101111 HUECKEL 0.6336 0.8553 268 -436740.6977 189.607643 13.11745859 001101101100111111 HUECKEL 0.6426 0.8581 111 -436740.1562 189.6233307 13.65899929 001101111001111011 HUECKEL 0.6086 0.8447
Berechnungen auf B3LYP/6-311+G** lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ 22 -437068.5501 183.2283814 0 001100110110011011 HUECKEL 0.7185 0.9196 89 -437062.5411 182.6504452 6.009030972 001100110011011011 HUECKEL 0.7114 0.9188 62 -437061.4247 183.3344305 7.125370373 000101100110011011 MOEBIUS 0.9035 0.9955 328 -437061.0112 183.5672366 7.538899133 000110110011001111 HUECKEL 0.692 0.9118 414 -437060.4872 183.6965035 8.062869566 000010110011001111 MOEBIUS 0.902 0.9964 2 -437061.2471 181.9269267 7.302955561 011011011011011011 HUECKEL 0.6701 0.9062 157 -437059.8164 182.8110876 8.733677221 000110110011011011 HUECKEL 0.6964 0.914 445 -437058.9944 183.1944959 9.555714666 001100110011001111 HUECKEL 0.6898 0.9108 93 -437058.3844 183.3796112 10.1656539 001101011001101111 MOEBIUS 0.8641 0.9842 109 -437057.8787 183.0407561 10.67142656 001101101111001111 HUECKEL 0.6634 0.9042 42 -437057.9439 182.902704 10.60616557 001101111001101111 HUECKEL 0.6697 0.9078 100 -437057.6045 182.8976839 10.94564821 001101111001101111 HUECKEL 0.6685 0.9077 545 -437056.6061 183.103507 11.94401582 001101101111011011 HUECKEL 0.672 0.9073 268 -437056.0187 182.6115396 12.53136472 001101101100111111 HUECKEL 0.6592 0.901 111 -437055.3799 182.5619663 13.17016939 001101111001111011 HUECKEL 0.6382 0.8943