Dichtefunktionalberechnungen der 14-Annulendianion

Berechnungen auf KMLYP/6-311+G**

lognumber	E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ
15	-339199.7846	148.326303	0	        00011000110011	HUECKEL	      0.7071	0.8726
236	-339197.1515	147.7985676	2.633029862	00001000110011	MOEBIUS	      0.9656	0.9864
470	-339196.8277	147.5394061	2.956824764	00011001100111	MOEBIUS	      0.8577	0.9393
2078	-339195.8946	147.8481408	3.889931391	00110110011011	HUECKEL	      0.6637	0.8572
1128	-339195.4228	148.2428443	4.361818535	00001000011011	MOEBIUS	      0.9807	0.9938
3299	-339195.5909	147.8845364	4.193645989	00110011001111	HUECKEL	      0.6379	0.8454
57	-339195.5765	147.7558969	4.208078707	00110110011011	HUECKEL	      0.6545	0.8536
667	-339195.7798	147.3392306	4.004765629	00011011000111	MOEBIUS	      0.9501	0.9806
1151	-339195.6273	147.4559474	4.157250438	00110110011011	HUECKEL	      0.5681	0.8163
1	-339194.9998	147.6021571	4.784759938	00110110011011	HUECKEL	      0.7053	0.8761
767	-339194.1985	147.4810477	5.586089569	00101100110011	MOEBIUS	      0.8366	0.9311
127	-339193.7354	147.8186479	6.04919158	00110011011011	HUECKEL	      0.6387	0.8467
3471	-339193.7962	147.7151088	5.988323159	00010100110011	HUECKEL	      0.6696	0.8585
339	-339194.2688	147.2043161	5.515808505	00010001100011	MOEBIUS	      0.9613	0.9839
1058	-339193.2742	147.759662	6.510411063	00001001100011	MOEBIUS	      0.9525	0.9808
951	-339193.1116	147.4860678	6.672936023	00010110011011	MOEBIUS	      0.8633	0.9427
2432	-339192.8989	147.4829303	6.885661744	00110011011011	HUECKEL	      0.6287	0.8431

Berechnungen auf BH&HLYP/6-311+G** 
lognumber	E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ
15	-339650.6458	146.8786386	0	        00011000110011	HUECKEL	    0.642	0.8696
236	-339647.4743	146.3691009	3.171433013	00001000110011	MOEBIUS	    0.9187	0.9851
470	-339647.5578	146.1532376	3.087974249	00011001100111	MOEBIUS	    0.7952	0.9352
2078	-339645.9256	146.4299693	4.720126459	00110110011011	HUECKEL	    0.5783	0.8513
3299	-339645.8441	146.3923188	4.801702694	00110011001111	HUECKEL	    0.5528	0.8394
1151	-339645.9827	146.0691514	4.663023094	00110110011011	HUECKEL	    0.4682	0.8072
667	-339646.102	145.9367469	4.543796289	00011011000111	MOEBIUS	    0.8963	0.9792
57	-339645.4274	146.3515306	5.218369002	00110110011011	HUECKEL	    0.5688	0.8486
1128	-339645.0076	146.7619219	5.638172858	00001000011011	MOEBIUS	    0.9324	0.9931
1	-339645.1732	146.1921432	5.47251035	00110110011011	HUECKEL	    0.6262	0.8725
339	-339645.3019	145.881526	5.343870902	00010001100011	MOEBIUS	    0.9025	0.9767
767	-339644.8193	146.1469626	5.826425707	00101100110011	MOEBIUS	    0.7973	0.9388
3471	-339643.8097	146.4161641	6.836088493	00010100110011	HUECKEL	    0.5622	0.8407
1058	-339643.8611	146.2944273	6.784632714	00001001100011	MOEBIUS	    0.9036	0.9796
127	-339643.6697	146.3822786	6.976023111	00110011011011	HUECKEL	    0.5476	0.8398
758	-339643.8693	145.9304718	6.77647509	00011001110011	MOEBIUS	    0.7182	0.9023
951	-339643.3058	146.110567	7.339978622	00010110011011	MOEBIUS	    0.7953	0.9378
2432	-339643.3321	145.9951053	7.313623222	00110011011011	HUECKEL	    0.5528	0.8431
209	-339642.0859	146.4776601	8.559857089	00010100011011	HUECKEL	    0.6031	0.8571

Berechnungen auf B3LYP/6-311+G**

lognumber	E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ
15	-339898.1757	141.3396123	0	00011000110011	HUECKEL	0.6216	0.9041
236	-339898.1349	141.224778	0.040788117	00001000110011	MOEBIUS	0.8401	0.9906
470	-339898.1612	140.8639601	0.014432718	00011001100111	MOEBIUS	0.8085	0.982
667	-339897.3737	140.8652151	0.801957141	00011011000111	MOEBIUS	0.823	0.9895
339	-339896.4889	140.8790203	1.686745536	00010001100011	MOEBIUS	0.848	0.991
1128	-339895.5433	141.5460629	2.632402352	00001000011011	MOEBIUS	0.8357	0.9922
767	-339895.7754	140.9047482	2.400223838	00101100110011	MOEBIUS	0.8289	0.9918
1058	-339894.8342	141.1030412	3.341488087	00001001100011	MOEBIUS	0.8394	0.9913
951	-339894.105	140.9662441	4.070654126	00010110011011	MOEBIUS	0.8044	0.9826
758	-339894.265	140.5991511	3.910639204	00011001110011	MOEBIUS	0.7612	0.9622
2078	-339893.8157	140.9725192	4.359936006	00110110011011	HUECKEL	0.5811	0.8991
1	-339893.6915	140.7742262	4.484182887	00110110011011	HUECKEL	0.6126	0.9116
57	-339893.2654	140.8702352	4.910261838	00110110011011	HUECKEL	0.5668	0.8959
127	-339891.5328	140.7710887	6.642815567	00110011011011	HUECKEL	0.5804	0.8992
1151	-339890.8897	140.597896	7.286012804	00110110011111	MOEBIUS	0.6549	0.9284
209	-339889.543	140.9442813	8.632648191	00010100011011	HUECKEL	0.5948	0.8985
3471	-339887.2608	141.0635081	10.91490024	00000100110011	MOEBIUS	0.7874	0.9742
3299	-339883.315	140.9041207	14.86067998	00010011001111	MOEBIUS	0.8126	0.9871