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** 1 -509654.6944 0 011011011011011011011 Hückel 4 -509651.5184 3.176 001101101101101101111 Hückel 11 -509651.2295 3.4649 001101101101101101111 Hückel 1649 -509650.9964 3.698 001101101101101100111 Möbius 74 -509650.8467 3.8477 001101101111001101111 Hückel 45 -509650.7182 3.9762 001101111001101111011 Hückel 54 -509650.6611 4.0333 001101101111001101111 Hückel 115 -509650.6509 4.0435 001101111001101111011 Hückel 88 -509650.4225 4.2719 001101111001111001111 Hückel 210 -509649.2386 5.4558 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