Polyzyklen der 14-Annulenkationen

Berechnungen auf KMLYP/6-311+G**

lognumber	E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ	NICS
15	-338801.3568	152.9598332	0	       00010001100011	MOEBIUS	    0.9941	0.9957	16.0762
43	-338798.9397	153.1913842	2.417166594	00011110001111	HUECKEL	    0.7152	0.8702	1.1628
236	-338798.6403	152.8274287	2.716488626	00001000110011	MOEBIUS	    0.9799	0.9894	13.3351
2078	-338797.5359	153.0395269	3.820905345	00110110011011	HUECKEL	    0.6581	0.845	-13.8757
470	-338797.1086	152.5092814	4.248239315	00011001100111	MOEBIUS	    0.9601	0.9807	15.4181
1	-338796.6091	152.4904561	4.747736877	00110110011011	HUECKEL	    0.6713	0.8509	-21.1762
71	-338793.3624	152.9679908	7.99447103	00011011001111	HUECKEL	    0.6803	0.8548	-10.2863
1006	-338793.3172	152.9366153	8.039651714	00101100110011	MOEBIUS	    0.8799	0.9451	11.3239
155	-338792.6708	153.0250942	8.685986499	00110011001111	HUECKEL	    0.6664	0.8488	-14.133
127	-338792.5265	152.9297127	8.830313684	00110011011011	HUECKEL	    0.6086	0.8226	-8.377
1388	-338791.3945	152.9987388	9.962340822	00100110011011	MOEBIUS	    0.6987	0.8634	3.9942
1058	-338790.8391	152.9598332	10.51768673	00001001100011	MOEBIUS	    0.8715	0.9409	10.8632
57	-338790.7632	152.4691208	10.59361538	00110110011011	HUECKEL	    0.555	0.7986	-4.4098

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