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**
E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ
lognumber	E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ      NICS
15	-339293.0871	151.9087548	0	       00010001100011	MOEBIUS	0.9786	0.9938  -15.6111
43	-339290.3449	152.2344322	2.742216515	00011110001111	HUECKEL	0.6756	0.8614   0.3368
236	-339290.6166	151.8202759	2.470504901	00001000110011	MOEBIUS	0.9705	0.9904   -13.2633
2078	-339290.2118	152.0988902	2.875248529	00110110011011	HUECKEL	0.6153	0.8376   13.7689
470	-339289.3873	151.4776558	3.699796012	00011001100111	MOEBIUS	0.9583	0.9855   -15.3632
1	-339289.103	151.5667621	3.984057815	00110110011011	HUECKEL	0.635	0.8464
71	-339285.6316	152.023589	7.455440369	00011011001111	HUECKEL	0.6389	0.8468
1006	-339285.5896	151.9313451	7.497483506	00101100110011	MOEBIUS	0.8684	0.9476
155	-339285.3405	152.0731623	7.746604778	00110011001111	HUECKEL	0.6217	0.8411
127	-339285.3957	151.959583	7.691383942	00110011011011	HUECKEL	0.561	0.8147
1388	-339283.9192	152.0097838	9.167913795	00100110011011	MOEBIUS	0.6551	0.8554
1058	-339283.3387	151.9683682	9.748360082	00001001100011	MOEBIUS	0.8531	0.9394
57	-339283.4253	151.6433183	9.661763771	00110110011011	HUECKEL	0.5099	0.7938

Berechnungen auf B3LYP
lognumber	E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ
15	-339526.7101	147.0593614	0	        00010001100011	MOEBIUS	0.9372	0.9958
236	-339524.6073	146.9721375	2.102784335	00001000110011	MOEBIUS	0.9418	0.9978
470	-339523.6805	146.5962594	3.029615866	00011001100111	MOEBIUS	0.9377	0.997
43	-339520.681	146.9871978	6.029111276	00011110001111	HUECKEL	0.7134	0.9037
2078	-339519.9638	146.7468616	6.746354635	00110110011011	HUECKEL	0.6638	0.8871
1006	-339519.1493	146.8648334	7.560861966	00101100110011	MOEBIUS	0.9024	0.9855
1	-339519.4442	146.2680719	7.2659325	00110110011011	HUECKEL	0.6729	0.891
758	-339517.8183	146.5040155	8.891809615	00011001110011	MOEBIUS	0.9283	0.9956
1058	-339517.3998	146.906249	9.310358452	00001001100011	MOEBIUS	0.9139	0.9884
1151	-339517.5002	146.5931218	9.209956932	00110110011111	MOEBIUS	0.8811	0.9775
951	-339517.1839	146.7669419	9.52622172	00010110011011	MOEBIUS	0.9074	0.9892
71	-339515.9151	146.734939	10.79504593	00011011001111	HUECKEL	0.6811	0.8928
1388	-339515.6296	146.9068766	11.08056275	00100110011011	MOEBIUS	0.8209	0.9532
155	-339515.1922	146.702936	11.51793687	00110011001111	HUECKEL	0.6663	0.8893
127	-339514.9857	146.6138296	11.7243875	00110011011011	HUECKEL	0.6176	0.869
57	-339513.3228	146.3634533	13.38728767	00110110011011	HUECKEL	0.5801	0.8553

B2PLYP/6-31G*
43	-339193.9988   8.47
15	-339202.4695   0

SCS-MP2/SVP