Dichtefunktionalrechnung de 12-Annulen: Unterschied zwischen den Versionen

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  lognumber 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
  146 -291357.4167 125.1755951 0 000010100011 HUECKEL 0.1212 0.65
1088 -291366.4441 126.6634201 0         000001100011 HUECKEL     -0.9522 0.3555
  61 -291356.0607 125.2088531 1.35604803 000001000001 HUECKEL 0.2596 0.7035
4643 -291364.4411 126.9941176 2.003010324 000001100011 HUECKEL     -0.6367 0.4627
  73 -291354.9695 125.0438181 2.44728705 001100110011 HUECKEL 0.0271 0.6209
  146 -291357.4167 125.1755951 9.027351667 000010100011 HUECKEL     0.1212 0.65
  559 -291352.7669 127.2269236 4.649845395 000011000011 HUECKEL -0.934 0.5045
  61 -291356.0607 125.2088531 10.3833997 000001000001 HUECKEL     0.2596 0.7035
  13 -291353.6937 124.0649032 3.723013863 000111000111 HUECKEL -0.0855 0.5662
  73 -291354.9695 125.0438181 11.47463872 001100110011 HUECKEL     0.0271 0.6209
  849 -291353.7433 123.9619917 3.673440613 000111000111 HUECKEL -0.1315 0.5455
  559 -291352.7669 127.2269236 13.67719706 000011000011 HUECKEL     -0.934 0.5045
  358 -291352.1137 124.7231607 5.303082785 000001100011 HUECKEL 0.0069 0.601
  13 -291353.6937 124.0649032 12.75036553 000111000111 HUECKEL     -0.0855 0.5662
  194 -291351.8005 124.3717554 5.616210025 000010000111 HUECKEL -0.0286 0.5858
  849 -291353.7433 123.9619917 12.70079228 000111000111 HUECKEL     -0.1315 0.5455
  592 -291349.2654 124.5713034 8.151348405 000000100011 MOEBIUS -0.0352 0.5824
  358 -291352.1137 124.7231607 14.33043445 000001100011 HUECKEL     0.0069 0.601
2004 -291351.7911 124.937769 14.65297433 000001000011 MOEBIUS     0.1048 0.64
  194 -291351.8005 124.3717554 14.64356169 000010000111 HUECKEL     -0.0286 0.5858
1454 -291350.1659 124.6673124 16.27822394 000110010011 MOEBIUS     -0.068 0.583
  592 -291349.2654 124.5713034 17.17870007 000000100011 MOEBIUS     -0.0352 0.5824
6183 -291337.9207 125.866483 28.52344432 000110010011 MOEBIUS     -1.4859 0.2007

Version vom 13. Juli 2009, 10:11 Uhr

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	HUECKEL	-0.6303	0.3417
4643	-290771.7483	132.9560854	4.572661727	000001100011	HUECKEL	-0.419	0.4235
559	-290768.4119	133.3432587	7.909129738	000011000011	HUECKEL	-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
1088	-291172.6196	131.4933607	0	        000001100011	HUECKEL	   -0.8977	0.3
4643	-291168.9712	131.8046054	3.648340233	000001100011	HUECKEL	   -0.6598	0.3858
559	-291159.5894	132.1509907	13.03023477	000011000011	HUECKEL	   -0.8156	0.456
146	-291158.714	129.9076442	13.90561052	000010100011	HUECKEL	   -0.0241	0.5547
61	-291156.6488	129.9647476	15.97074428	000001000001	HUECKEL	    0.103	0.6066
73	-291156.4474	129.8128903	16.17217483	001100110011	HUECKEL	   -0.1132	0.523
849	-291155.9316	128.9977554	16.68798764	000111000111	HUECKEL	   -0.249	0.4584
13	-291155.9504	128.7492617	16.66916236	000111000111	HUECKEL	   -0.213	0.4749
358	-291153.655	129.4809377	18.96459211	000001100011	HUECKEL	   -0.1487	0.5007
194	-291153.5778	129.1289049	19.04177578	000010000111	HUECKEL	   -0.1566	0.4966
1454	-291151.7072	129.3127652	20.9123816	000110010011	MOEBIUS	   -0.2303	0.4735
421	-291150.7164	129.8988591	21.9032191	000001000001	HUECKEL	    0.039	0.5821
592	-291151.0082	129.3410031	21.61142718	000000100011	MOEBIUS	   -0.2112	0.4735
6183	-291143.1392	130.8382408	29.48039631	000110010011	MOEBIUS	   -1.367	0.1545



Berechnungen auf B3LYP/6-311+G**

lognumber	E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ
1088	-291366.4441	126.6634201	0	        000001100011	HUECKEL	    -0.9522	0.3555
4643	-291364.4411	126.9941176	2.003010324	000001100011	HUECKEL	    -0.6367	0.4627
146	-291357.4167	125.1755951	9.027351667	000010100011	HUECKEL      0.1212	0.65
61	-291356.0607	125.2088531	10.3833997	000001000001	HUECKEL	     0.2596	0.7035
73	-291354.9695	125.0438181	11.47463872	001100110011	HUECKEL	     0.0271	0.6209
559	-291352.7669	127.2269236	13.67719706	000011000011	HUECKEL	    -0.934	0.5045
13	-291353.6937	124.0649032	12.75036553	000111000111	HUECKEL	    -0.0855	0.5662
849	-291353.7433	123.9619917	12.70079228	000111000111	HUECKEL	    -0.1315	0.5455
358	-291352.1137	124.7231607	14.33043445	000001100011	HUECKEL	     0.0069	0.601
2004	-291351.7911	124.937769	14.65297433	000001000011	MOEBIUS	     0.1048	0.64
194	-291351.8005	124.3717554	14.64356169	000010000111	HUECKEL	    -0.0286	0.5858
1454	-291350.1659	124.6673124	16.27822394	000110010011	MOEBIUS	    -0.068	0.583
592	-291349.2654	124.5713034	17.17870007	000000100011	MOEBIUS	    -0.0352	0.5824
6183	-291337.9207	125.866483	28.52344432	000110010011	MOEBIUS	    -1.4859	0.2007
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