Dichtefunktionalrechnungen 18-Annulendikationen

Berechnungen auf KMLYP/6-311+G**

lognumber	E(kcal/mol)		Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ
200	-435761.6863	197.2908693	0	        000111111000111111	HUECKEL	0.7336	0.876
42	-435760.4419	197.2726716	1.244351338	001101111001101111	HUECKEL	0.7092	0.8655
66	-435760.1213	197.1860752	1.565008693	001101111001101111	HUECKEL	0.6944	0.8593
2760	-435759.8351	197.2632589	1.851153025	001101101101100111	MOEBIUS	0.8371	0.9238
2	-435759.9255	197.1703875	1.760791657	011011011011011011	HUECKEL	0.6851	0.8555
134	-435758.838	197.2651414	2.848265621	001101101100111111	HUECKEL	0.7072	0.8645
150	-435758.5682	197.2532188	3.118094706	000111101100111111	HUECKEL	0.7187	0.8696
23	-435758.5406	197.1841927	3.145705124	001101111001111011	HUECKEL	0.7045	0.8636
192	-435757.972	197.0900663	3.714228731	001101101111001111	HUECKEL	0.6996	0.8616
259	-435757.7744	197.2507087	3.911894223	001101100111001111	MOEBIUS	0.8297	0.9204
62	-435757.4876	197.1503072	4.198666065	000101100110011011	MOEBIUS	0.884	0.944

Berechnungen auf BH&HLYP/6-311+G**

lognumber	E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ     NICS
2	-436388.4679	195.9040733	0	       011011011011011011	HUECKEL	0.6595	0.8518  17.8461
42	-436388.1667	196.0496555	0.30120456	001101111001101111	HUECKEL	0.6835	0.8609  12.7219
200	-436387.7054	196.014515	0.762424043	000111111000111111	HUECKEL	0.7011	0.868   3.2408
66	-436387.669	195.9185061	0.798819594	001101111001101111	HUECKEL	0.6668	0.8541  13.8419
2760	-436387.4858	195.9247811	0.982052368	001101101101100111	MOEBIUS	0.8292	0.9261  -8.3629
134	-436386.714	196.012005	1.753889052	001101101100111111	HUECKEL	0.6806	0.8595  
23	-436386.2358	195.946744	2.232051292	001101111001111011	HUECKEL	0.6768	0.8583
150	-436385.6955	195.9981998	2.772336971	000111101100111111	HUECKEL	0.6889	0.8631
192	-436385.7922	195.8425774	2.675700508	001101101111001111	HUECKEL	0.6745	0.8575
106	-436385.5048	195.5827885	2.963099859	001101101100110111	MOEBIUS	0.9082	0.9605
259	-436384.9594	195.8883856	3.508405614	001101100111001111	MOEBIUS	0.816	0.9202
62	-436384.8452	195.7396658	3.622612344	000101100110011011	MOEBIUS	0.893	0.9535

Berechnungen auf B3LYP/6-311+G**
lognumber	E(kcal/mol)		Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ
2760	-436689.3204	189.3465991	0	        001101101101100111	MOEBIUS	0.928	0.9875
106	-436688.3666	189.2179596	0.95381444	001101101100110111	MOEBIUS	0.9504	0.9955
62	-436687.6656	189.2894957	1.654742551	000101100110011011	MOEBIUS	0.9561	0.9974
2	-436686.4834	189.0359819	2.836970449	011011011011011011	HUECKEL	0.7208	0.9021
259	-436686.3102	189.2022719	3.010163071	001101100111001111	MOEBIUS	0.9236	0.9854
42	-436686.0316	189.2769455	3.288777289	001101111001101111	HUECKEL	0.7463	0.9095
200	-436685.4072	189.2650228	3.913149242	000111111000111111	HUECKEL	0.7569	0.9123
66	-436685.2585	189.0999878	4.061868993	001101111001101111	HUECKEL	0.7348	0.9054
134	-436684.5005	189.2637678	4.819900469	001101101100111111	HUECKEL	0.7413	0.907
23	-436684.1403	189.1338733	5.180090922	001101111001111011	HUECKEL	0.7414	0.908
150	-436683.6282	189.2851031	5.692138674	000111101100111111	HUECKEL	0.7477	0.9095
192	-436683.7224	189.0824176	5.598012249	001101101111001111	HUECKEL	0.7387	0.9073

B2PLYP/6-31G*

2760	-695.2353344	0
2	-695.2252801	0.010054244