Dichtefunktionalberechnungen der PES der 21-Annulenkation
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KMLYP/6-311+G** 210 -509992.2637 0 001101111110011111111 Hückel 1 -508937.8549 1054.4088 011011011011011011011 Hückel 4 -508934.9563 1057.3074 001101101101101101111 Hückel 11 -508934.6558 1057.6079 001101101101101101111 Hückel 74 -508934.6133 1057.6504 001101101111001101111 Hückel 54 -508934.3875 1057.8762 001101101111001101111 Hückel
BH&HLYP/6-311+G** Nr E(kcal/mol) Erel(kcal/mol) ZPE CANE string Moebiusity
1 -509427.3094 0 227.4 011011011011011011011 Hückel 4 -509423.5148 3.795 228.0 001101101101101101111 Hückel 11 -509423.1364 4.173 228.1 001101101101101101111 Hückel 1649 -509422.7536 4.555 228.2 001101101101101100111 Möbius 74 -509422.6382 4.671 228.2 001101101111001101111 Hückel 45 -509422.5497 4.760 228.2 001101111001101111011 Hückel 54 -509422.5340 4.775 228.1 001101101111001101111 Hückel 115 -509422.3326 4.977 228.3 001101111001101111011 Hückel 88 -509422.1042 5.205 228.3 001101111001111001111 Hückel 210 -509420.8410 6.468 228.4 001101111110011111111 Hückel
B3LYP/6-311+G** 1 -509999.177 0 011011011011011011011 Hückel 1649 -509999.0314 0.1456 001101101101101100111 Möbius 4 -509995.6306 3.5464 001101101101101101111 Hückel 11 -509995.4714 3.7056 001101101101101101111 Hückel 54 -509994.8302 4.3468 001101101111001101111 Hückel 74 -509994.7759 4.4011 001101101111001101111 Hückel 210 -509992.2637 6.9133 001101111110011111111 Hückel