Dichtefunktionalrechnungen der 20-Annulen

Berechnungen auf KMLYP/6-311+G**
lognumber	E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ
1187	-484625.5028	218.771147	0	00110111101100111111	HUECKEL	0.3238	0.6905
1275	-484625.2856	218.6870608	0.217118287	00111101101101101111	HUECKEL	0.3292	0.6929
77	-484624.778	218.8809612	0.724773472	00110011110011001111	HUECKEL	0.3073	0.6822
1657	-484624.5577	218.7949924	0.945029307	00011110011011001111	HUECKEL	0.2813	0.6707
1860	-484624.5188	218.6826682	0.983934896	00110110111100111111	HUECKEL	0.3234	0.6903
414	-484623.9095	219.0215233	1.59324662	00010111001101101111	HUECKEL	0.3185	0.6886
366	-484623.5694	218.9073166	1.933356769	00101110011011011011	HUECKEL	0.306	0.683
552	-484622.9934	219.1068646	2.50941049	00011101001101101111	HUECKEL	0.301	0.6809
708	-484622.7863	219.0704691	2.716488626	00011101001100111111	HUECKEL	0.3092	0.6845
718	-484623.0197	218.8012675	2.483055091	00011011110001110111	HUECKEL	0.2769	0.6698
893	-484623.0197	218.7560868	2.483055091	00011011001111000111	MOEBIUS	0.2732	0.6681

Berechnungen auf BH&HLYP/6-311+G**
lognumber	E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ      NICS
1275	-485297.3828	217.0109829	0	        00111101101101101111	HUECKEL	 0.2865	0.6834  4.6881
1187	-485296.8388	217.1383673	0.544050737	00110111101100111111	HUECKEL	 0.2818	0.6813
77	-485296.7378	217.1960982	0.645079766	00110011110011001111	HUECKEL	 0.2674	0.6736
1657	-485296.3336	217.1741353	1.049195884	00011110011011001111	HUECKEL	 0.2395	0.6615
1860	-485296.2608	217.0009427	1.121986986	00110110111100111111	HUECKEL	 0.277	0.6791
366	-485295.0385	217.1797829	2.344375492	00101110011011011011	HUECKEL	 0.2573	0.6712
893	-485294.0464	217.0141204	3.336468011	00011011001111000111	MOEBIUS	 0.2144	0.6519 -0.4665
552	-485293.6786	217.3379153	3.704188578	00011101001101101111	HUECKEL	 0.2502	0.6683
708	-485293.1961	217.3241101	4.186743384	00011101001100111111	HUECKEL	 0.2562	0.6707
718	-485293.3674	216.987765	4.01543329	00011011110001110111	HUECKEL	 0.2207	0.6547

Berechnungen auf B3LYP/6-311+G**

lognumber	E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ      
1275	-485631.617	209.2148048	0	        00111101101101101111	HUECKEL	0.4863	0.7928  
1187	-485630.8784	209.2963811	0.738578682	00110111101100111111	HUECKEL	0.4816	0.7907  
77	-485630.2842	209.4771038	1.332830178	00110011110011001111	HUECKEL	0.4907	0.7924
1860	-485630.153	209.3026562	1.463979664	00110110111100111111	HUECKEL	0.4767	0.7883
1657	-485629.4483	209.4865165	2.168672832	00011110011011001111	HUECKEL	0.4612	0.7797
366	-485628.6395	209.3672897	2.977532578	00101110011011011011	HUECKEL	0.4549	0.7803
414	-485628.1475	209.4513759	3.469500026	00010111001101101111	HUECKEL	0.47	0.7868
893	-485627.5482	209.1495439	4.068771598	00011011001111000111	MOEBIUS	0.5205	0.8066
552	-485626.9929	209.5022042	4.624117506	00011101001101101111	HUECKEL	0.4503	0.779
708	-485626.4168	209.4777313	5.200171227	00011101001100111111	HUECKEL	0.4571	0.7814
718	-485626.1495	209.1733892	5.467490274	00011011110001110111	HUECKEL	0.4173	0.7636