Dichtefunktionalrechnung de 12-Annulen

Berechnungen auf KMLYP/6-311+G**

lognumber	E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ
1088	-290776.321	132.5965224	0	        000001100011	-	-0.6303	0.3417
4643	-290771.7483	132.9560854	4.572661727	000001100011	-	-0.419	0.4235
559	-290768.4119	133.3432587	7.909129738	000011000011	-	-0.5073	0.4854
146	-290756.7452	130.9944907	19.57578636	000010100011	HUECKEL	0.0828	0.5847
61	-290755.3295	131.0402988	20.99144779	000001000001	HUECKEL	0.2011	0.6373
73	-290754.3902	130.8758914	21.93082952	001100110011	HUECKEL	0.0009	0.55
849	-290753.6968	129.9346271	22.62422751	000111000111	HUECKEL	-0.1196	0.4944
13	-290753.7808	129.7683371	22.54014124	000111000111	HUECKEL	-0.0822	0.5114
2004	-290751.006	130.358196	25.31498825	000010000111	HUECKEL	-0.0105	0.5451
194	-290751.0807	130.1498629	25.24031462	000010000111	HUECKEL	-0.0483	0.5257
358	-290750.6791	130.4968756	25.6419207	000001100011	HUECKEL	-0.0477	0.5261
421	-290748.425	131.0616342	27.89593482	000001000001	HUECKEL	0.1655	0.6221
1454	-290749.0111	130.3826689	27.30984095	000110010011	MOEBIUS	-0.1066	0.5026
592	-290748.2324	130.3713737	28.08858024	000000100011	MOEBIUS	-0.1078	0.4992

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

lognumber	E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ        NICS
1088	-291172.6196	131.4933607	-13.9056        000001100011	-	   -0.8977	0.3       -21.1259
4643	-291168.9712	131.8046054	-10.2572	000001100011	-	   -0.6598	0.3858    -31.3682
559	-291159.5894	132.1509907	-0.8754 	000011000011	-	   -0.8156	0.456     -16.2057
146	-291158.714	129.9076442	0.0     	000010100011	HUECKEL	   -0.0241	0.5547    -6.8183
61	-291156.6488	129.9647476	2.0652  	000001000001	HUECKEL	    0.103	0.6066    -7.7880
73	-291156.4474	129.8128903	2.2666  	001100110011	HUECKEL	   -0.1132	0.523     0.8343
849	-291155.9316	128.9977554	2.7824  	000111000111	HUECKEL	   -0.249	0.4584    -5.3644
13	-291155.9504	128.7492617	2.7636  	000111000111	HUECKEL	   -0.213	0.4749    -5.3043
358	-291153.655	129.4809377	5.059   	000001100011	HUECKEL	   -0.1487	0.5007    -3.1477
194	-291153.5778	129.1289049	5.1362  	000010000111	HUECKEL	   -0.1566	0.4966    -3.4663
2004   -291153.4573    129.443915      5.2566
1454	-291151.7072	129.3127652	7.0068  	000110010011	MOEBIUS	   -0.2303	0.4735    0.3211
421	-291150.7164	129.8988591	7.9976  	000001000001	HUECKEL	    0.039	0.5821    -8.8075 
592	-291151.0082	129.3410031	7.7058   	000000100011	MOEBIUS	   -0.2112	0.4735    -2.0041
6183	-291143.1392	130.8382408	15.5748 	000110010011	MOEBIUS	   -1.367	0.1545    -30.5176 

Berechnungen auf B3LYP/6-311+G**

lognumber	E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ
1088	-291366.4441	126.6634201	-9.027        000001100011	-	    -0.9522	0.3555
4643	-291364.4411	126.9941176	-7.024  	000001100011	-	    -0.6367	0.4627
146	-291357.4167	125.1755951	0.0     	000010100011	-            0.1212	0.65
61	-291356.0607	125.2088531	1.356   	000001000001	HUECKEL	     0.2596	0.7035
73	-291354.9695	125.0438181	2.447   	001100110011	HUECKEL	     0.0271	0.6209
559	-291352.7669	127.2269236	4.6498  	000011000011	HUECKEL	    -0.934	0.5045
13	-291353.6937	124.0649032	3.723    	000111000111	HUECKEL	    -0.0855	0.5662
849	-291353.7433	123.9619917	3.6734  	000111000111	HUECKEL	    -0.1315	0.5455
358	-291352.1137	124.7231607	5.303    	000001100011	HUECKEL	     0.0069	0.601
2004	-291351.7911	124.937769	5.6162   	000001000011	MOEBIUS	     0.1048	0.64
194	-291351.8005	124.3717554	7.2508   	000010000111	HUECKEL	    -0.0286	0.5858
1454	-291350.1659	124.6673124	7.2508  	000110010011	MOEBIUS	    -0.068	0.583
592	-291349.2654	124.5713034	8.1513   	000000100011	MOEBIUS	    -0.0352	0.5824
6183	-291337.9207	125.866483	19.496  	000110010011	MOEBIUS	    -1.4859	0.2007