Dichtefunktionalberechnungen 18-Annulendianion: Unterschied zwischen den Versionen

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Zeile 1: Zeile 1:
  KMLYP/6-311+G**
  KMLYP/6-311+G**
  lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ      NICS
  lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ       
  22 -436168.2434 191.8434594 0         001100110110011011 HUECKEL 0.7403 0.8826   
  22 -436168.2434 191.8434594 0         001100110110011011 HUECKEL 0.7403 0.8826   
  328 -436160.4353 192.2707933 7.808100708 000110110011001111 HUECKEL 0.7174 0.8726   
  328 -436160.4353 192.2707933 7.808100708 000110110011001111 HUECKEL 0.7174 0.8726   
  89 -436161.2096 191.3289016 7.033753985 001100110011011011 HUECKEL 0.7421 0.8836   
  89 -436161.2096 191.3289016 7.033753985 001100110011011011 HUECKEL 0.7421 0.8836   
  2 -436160.0739 190.826894 8.16954618 011011011011011011 HUECKEL 0.6958 0.8634  1
  2 -436160.0739 190.826894 8.16954618 011011011011011011 HUECKEL 0.6958 0.8634   
  157 -436158.1919 191.5259396 10.05144717 000110110011011011 HUECKEL 0.7199 0.8738   
  157 -436158.1919 191.5259396 10.05144717 000110110011011011 HUECKEL 0.7199 0.8738   
  445 -436157.8675 191.8014162 10.37586958 001100110011001111 HUECKEL 0.7218 0.8746
  445 -436157.8675 191.8014162 10.37586958 001100110011001111 HUECKEL 0.7218 0.8746
  109 -436157.8506 191.7248601 10.39281234 001101101111001111 HUECKEL 0.6925 0.8621
  109 -436157.8506 191.7248601 10.39281234 001101101111001111 HUECKEL 0.6925 0.8621
  42 -436157.6774 191.5566875 10.56600496 001101111001101111 HUECKEL 0.7051 0.8678
  42 -436157.6774 191.5566875 10.56600496 001101111001101111 HUECKEL 0.7051 0.8678
  414 -436157.161 191.7976512 11.08244528 000010110011001111 MOEBIUS 0.9573 0.9807  -13.4046
  414 -436157.161 191.7976512 11.08244528 000010110011001111 MOEBIUS 0.9573 0.9807   
  100 -436157.0932 191.3514919 11.15021631 001101111001101111 HUECKEL 0.6755 0.8544
  100 -436157.0932 191.3514919 11.15021631 001101111001101111 HUECKEL 0.6755 0.8544
  62 -436156.7167 191.7028972 11.52672201 000101100110011011 MOEBIUS 0.9052 0.957    -10.1787
  62 -436156.7167 191.7028972 11.52672201 000101100110011011 MOEBIUS 0.9052 0.957     
  545 -436156.3082 191.7349002 11.93523069 001101101111011011 HUECKEL 0.7033 0.8669
  545 -436156.3082 191.7349002 11.93523069 001101101111011011 HUECKEL 0.7033 0.8669
  11 -436156.5535 191.030207 11.68987448 001101101101101111 HUECKEL 0.6868 0.8596
  11 -436156.5535 191.030207 11.68987448 001101101101101111 HUECKEL 0.6868 0.8596
Zeile 56: Zeile 56:
  268 -437056.0187 182.6115396 12.53136472 001101101100111111 HUECKEL 0.6592 0.901
  268 -437056.0187 182.6115396 12.53136472 001101101100111111 HUECKEL 0.6592 0.901
  111 -437055.3799 182.5619663 13.17016939 001101111001111011 HUECKEL 0.6382 0.8943
  111 -437055.3799 182.5619663 13.17016939 001101111001111011 HUECKEL 0.6382 0.8943
B2PLYP/6-31G*
22 -436579.6218 0.105776139
62 -436579.7276 0

Aktuelle Version vom 24. August 2009, 13:17 Uhr

KMLYP/6-311+G**
lognumber	E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ       
22	-436168.2434	191.8434594	0	        001100110110011011	HUECKEL	0.7403	0.8826  
328	-436160.4353	192.2707933	7.808100708	000110110011001111	HUECKEL	0.7174	0.8726  
89	-436161.2096	191.3289016	7.033753985	001100110011011011	HUECKEL	0.7421	0.8836  
2	-436160.0739	190.826894	8.16954618	011011011011011011	HUECKEL	0.6958	0.8634  
157	-436158.1919	191.5259396	10.05144717	000110110011011011	HUECKEL	0.7199	0.8738  
445	-436157.8675	191.8014162	10.37586958	001100110011001111	HUECKEL	0.7218	0.8746
109	-436157.8506	191.7248601	10.39281234	001101101111001111	HUECKEL	0.6925	0.8621
42	-436157.6774	191.5566875	10.56600496	001101111001101111	HUECKEL	0.7051	0.8678
414	-436157.161	191.7976512	11.08244528	000010110011001111	MOEBIUS	0.9573	0.9807  
100	-436157.0932	191.3514919	11.15021631	001101111001101111	HUECKEL	0.6755	0.8544
62	-436156.7167	191.7028972	11.52672201	000101100110011011	MOEBIUS	0.9052	0.957    
545	-436156.3082	191.7349002	11.93523069	001101101111011011	HUECKEL	0.7033	0.8669
11	-436156.5535	191.030207	11.68987448	001101101101101111	HUECKEL	0.6868	0.8596
268	-436155.6449	191.3069387	12.59850823	001101101100111111	HUECKEL	0.6945	0.8628
111	-436155.0073	191.3326666	13.23605788	001101111001111011	HUECKEL	0.6656	0.8501
93	-436154.5361	191.7913761	13.70731752	001101011001101111	MOEBIUS	0.8336	0.925    




BH&HLYP/6-311+G**
lognumber	E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ     NICS
22	-436753.8152	190.1617339	0	001100110110011011	HUECKEL	0.7009	0.8796
89	-436747.1498	189.5806601	6.665405909	001100110011011011	HUECKEL	0.7018	0.881   17.6089
328	-436745.9663	190.5558099	7.848888826	000110110011001111	HUECKEL	0.6733	0.8694  23.1114
2	-436745.3984	189.0893202	8.416784924	011011011011011011	HUECKEL	0.6433	0.859   21.2166
243	-436744.1315	189.7814631	9.683726604	000110110011011011	HUECKEL	0.676	0.8709  19.9426
445	-436743.7568	190.1096506	10.05834978	001100110011001111	HUECKEL	0.6763	0.8706  23.6758
109	-436742.7572	190.0199168	11.05797241	001101101111001111	HUECKEL	0.639	0.8575  17.6686
42	-436742.6493	189.8373115	11.16590404	001101111001101111	HUECKEL	0.6543	0.8643  19.6337
62	-436741.912	189.8988074	11.90322771	000101100110011011	MOEBIUS	0.9033	0.9667 -10.1787 
100	-436742.0343	189.6540787	11.78086335	001101111001101111	HUECKEL	0.6208	0.8495  18.8117
414	-436741.4514	190.0330945	12.36381968	000010110011001111	MOEBIUS	0.9457	0.9857 -13.4046 
11	-436741.8291	189.3484816	11.98605896	001101101101101111	HUECKEL	0.6336	0.8553  20.7080
268	-436740.6977	189.607643	13.11745859	001101101100111111	HUECKEL	0.6426	0.8581  17.8697
111	-436740.1562	189.6233307	13.65899929	001101111001111011	HUECKEL	0.6086	0.8447  18.8420



Berechnungen auf B3LYP/6-311+G**
lognumber	E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ
22	-437068.5501	183.2283814	0	        001100110110011011	HUECKEL	 0.7185	0.9196
89	-437062.5411	182.6504452	6.009030972	001100110011011011	HUECKEL	 0.7114	0.9188
62	-437061.4247	183.3344305	7.125370373	000101100110011011	MOEBIUS	 0.9035	0.9955
328	-437061.0112	183.5672366	7.538899133	000110110011001111	HUECKEL	 0.692	0.9118
414	-437060.4872	183.6965035	8.062869566	000010110011001111	MOEBIUS	 0.902	0.9964
2	-437061.2471	181.9269267	7.302955561	011011011011011011	HUECKEL	 0.6701	0.9062
157	-437059.8164	182.8110876	8.733677221	000110110011011011	HUECKEL	 0.6964	0.914
445	-437058.9944	183.1944959	9.555714666	001100110011001111	HUECKEL	 0.6898	0.9108
93	-437058.3844	183.3796112	10.1656539	001101011001101111	MOEBIUS	 0.8641	0.9842
109	-437057.8787	183.0407561	10.67142656	001101101111001111	HUECKEL	 0.6634	0.9042
42	-437057.9439	182.902704	10.60616557	001101111001101111	HUECKEL	 0.6697	0.9078
100	-437057.6045	182.8976839	10.94564821	001101111001101111	HUECKEL	 0.6685	0.9077
545	-437056.6061	183.103507	11.94401582	001101101111011011	HUECKEL	 0.672	0.9073
268	-437056.0187	182.6115396	12.53136472	001101101100111111	HUECKEL	 0.6592	0.901
111	-437055.3799	182.5619663	13.17016939	001101111001111011	HUECKEL	 0.6382	0.8943

B2PLYP/6-31G*
22	-436579.6218	0.105776139
62	-436579.7276	0
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