Dichtefunktionalrechnung de 12-Annulen: Unterschied zwischen den Versionen

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Zeile 2: Zeile 2:


  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
  1088 -290776.321 132.5965224 0 000001100011 HUECKEL -0.6303 0.3417
  1088 -290776.321 132.5965224 0         000001100011 - -0.6303 0.3417
  4643 -290771.7483 132.9560854 4.572661727 000001100011 HUECKEL -0.419 0.4235
  4643 -290771.7483 132.9560854 4.572661727 000001100011 - -0.419 0.4235
  559 -290768.4119 133.3432587 7.909129738 000011000011 HUECKEL -0.5073 0.4854
  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
  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
  61 -290755.3295 131.0402988 20.99144779 000001000001 HUECKEL 0.2011 0.6373
Zeile 20: Zeile 20:
  Berechnungen auf BH&HLYP/6-311+G**
  Berechnungen auf BH&HLYP/6-311+G**


  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       NICS
  1088 -291172.6196 131.4933607 0         000001100011 HUECKEL   -0.8977 0.3
  1088 -291172.6196 131.4933607 -13.9056        000001100011 -   -0.8977 0.3       -21.1259
  4643 -291168.9712 131.8046054 3.648340233 000001100011 HUECKEL   -0.6598 0.3858
  4643 -291168.9712 131.8046054 -10.2572 000001100011 -   -0.6598 0.3858   -31.3682
  559 -291159.5894 132.1509907 13.03023477 000011000011 HUECKEL   -0.8156 0.456
  559 -291159.5894 132.1509907 -0.8754 000011000011 -   -0.8156 0.456     -16.2057
  146 -291158.714 129.9076442 13.90561052 000010100011 HUECKEL   -0.0241 0.5547
  146 -291158.714 129.9076442 0.0    000010100011 HUECKEL   -0.0241 0.5547   -6.8183
  61 -291156.6488 129.9647476 15.97074428 000001000001 HUECKEL     0.103 0.6066
  61 -291156.6488 129.9647476 2.0652  000001000001 HUECKEL     0.103 0.6066   -7.7880
  73 -291156.4474 129.8128903 16.17217483 001100110011 HUECKEL   -0.1132 0.523
  73 -291156.4474 129.8128903 2.2666  001100110011 HUECKEL   -0.1132 0.523     0.8343
  849 -291155.9316 128.9977554 16.68798764 000111000111 HUECKEL   -0.249 0.4584
  849 -291155.9316 128.9977554 2.7824  000111000111 HUECKEL   -0.249 0.4584   -5.3644
  13 -291155.9504 128.7492617 16.66916236 000111000111 HUECKEL   -0.213 0.4749
  13 -291155.9504 128.7492617 2.7636  000111000111 HUECKEL   -0.213 0.4749   -5.3043
  358 -291153.655 129.4809377 18.96459211 000001100011 HUECKEL   -0.1487 0.5007
  358 -291153.655 129.4809377 5.059  000001100011 HUECKEL   -0.1487 0.5007   -3.1477
  194 -291153.5778 129.1289049 19.04177578 000010000111 HUECKEL   -0.1566 0.4966
  194 -291153.5778 129.1289049 5.1362  000010000111 HUECKEL   -0.1566 0.4966   -3.4663
  1454 -291151.7072 129.3127652 20.9123816 000110010011 MOEBIUS   -0.2303 0.4735
2004  -291153.4573    129.443915      5.2566
  421 -291150.7164 129.8988591 21.9032191 000001000001 HUECKEL     0.039 0.5821
  1454 -291151.7072 129.3127652 7.0068  000110010011 MOEBIUS   -0.2303 0.4735   0.3211
  592 -291151.0082 129.3410031 21.61142718 000000100011 MOEBIUS   -0.2112 0.4735
  421 -291150.7164 129.8988591 7.9976  000001000001 HUECKEL     0.039 0.5821   -8.8075
  6183 -291143.1392 130.8382408 29.48039631 000110010011 MOEBIUS   -1.367 0.1545
  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




Zeile 40: Zeile 41:


  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
  1088 -291366.4441 126.6634201 0         000001100011 HUECKEL     -0.9522 0.3555
  1088 -291366.4441 126.6634201 -9.027        000001100011 -     -0.9522 0.3555
  4643 -291364.4411 126.9941176 2.003010324 000001100011 HUECKEL     -0.6367 0.4627
  4643 -291364.4411 126.9941176 -7.024  000001100011 -     -0.6367 0.4627
  146 -291357.4167 125.1755951 9.027351667 000010100011 HUECKEL      0.1212 0.65
  146 -291357.4167 125.1755951 0.0    000010100011 -            0.1212 0.65
  61 -291356.0607 125.2088531 10.3833997 000001000001 HUECKEL     0.2596 0.7035
  61 -291356.0607 125.2088531 1.356  000001000001 HUECKEL     0.2596 0.7035
  73 -291354.9695 125.0438181 11.47463872 001100110011 HUECKEL     0.0271 0.6209
  73 -291354.9695 125.0438181 2.447  001100110011 HUECKEL     0.0271 0.6209
  559 -291352.7669 127.2269236 13.67719706 000011000011 HUECKEL     -0.934 0.5045
  559 -291352.7669 127.2269236 4.6498  000011000011 HUECKEL     -0.934 0.5045
  13 -291353.6937 124.0649032 12.75036553 000111000111 HUECKEL     -0.0855 0.5662
  13 -291353.6937 124.0649032 3.723    000111000111 HUECKEL     -0.0855 0.5662
  849 -291353.7433 123.9619917 12.70079228 000111000111 HUECKEL     -0.1315 0.5455
  849 -291353.7433 123.9619917 3.6734  000111000111 HUECKEL     -0.1315 0.5455
  358 -291352.1137 124.7231607 14.33043445 000001100011 HUECKEL     0.0069 0.601
  358 -291352.1137 124.7231607 5.303    000001100011 HUECKEL     0.0069 0.601
  2004 -291351.7911 124.937769 14.65297433 000001000011 MOEBIUS     0.1048 0.64
  2004 -291351.7911 124.937769 5.6162  000001000011 MOEBIUS     0.1048 0.64
  194 -291351.8005 124.3717554 14.64356169 000010000111 HUECKEL     -0.0286 0.5858
  194 -291351.8005 124.3717554 7.2508  000010000111 HUECKEL     -0.0286 0.5858
  1454 -291350.1659 124.6673124 16.27822394 000110010011 MOEBIUS     -0.068 0.583
  1454 -291350.1659 124.6673124 7.2508  000110010011 MOEBIUS     -0.068 0.583
  592 -291349.2654 124.5713034 17.17870007 000000100011 MOEBIUS     -0.0352 0.5824
  592 -291349.2654 124.5713034 8.1513  000000100011 MOEBIUS     -0.0352 0.5824
  6183 -291337.9207 125.866483 28.52344432 000110010011 MOEBIUS     -1.4859 0.2007
  6183 -291337.9207 125.866483 19.496  000110010011 MOEBIUS     -1.4859 0.2007

Aktuelle Version vom 27. Juli 2009, 12:46 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	-	-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
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