Polyzyklen der 14-Annulenkationen: Unterschied zwischen den Versionen

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  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 NICS
  15 -338801.3568 152.9598332 0       00010001100011 MOEBIUS     0.9941 0.9957 16.0762
  '''15''' -338801.3568 152.9598332 0       00010001100011 MOEBIUS     0.9941 0.9957 16.0762
  43 -338798.9397 153.1913842 2.417166594 00011110001111 HUECKEL     0.7152 0.8702 1.1628
  '''43''' -338798.9397 153.1913842 2.417166594 00011110001111 HUECKEL     0.7152 0.8702 1.1628
  236 -338798.6403 152.8274287 2.716488626 00001000110011 MOEBIUS     0.9799 0.9894 13.3351
  '''236''' -338798.6403 152.8274287 2.716488626 00001000110011 MOEBIUS     0.9799 0.9894 13.3351
  2078 -338797.5359 153.0395269 3.820905345 00110110011011 HUECKEL     0.6581 0.845 -13.8757
  '''2078''' -338797.5359 153.0395269 3.820905345 00110110011011 HUECKEL     0.6581 0.845 -13.8757
470 -338797.1086 152.5092814 4.248239315 00011001100111 MOEBIUS     0.9601 0.9807 15.4181
  '''470''' -338797.1086 152.5092814 4.248239315 00011001100111 MOEBIUS     0.9601 0.9807 15.4181
  1 -338796.6091 152.4904561 4.747736877 00110110011011 HUECKEL     0.6713 0.8509 -21.1762
  '''1''' -338796.6091 152.4904561 4.747736877 00110110011011 HUECKEL     0.6713 0.8509 -21.1762
  71 -338793.3624 152.9679908 7.99447103 00011011001111 HUECKEL     0.6803 0.8548 -10.2863
  '''71''' -338793.3624 152.9679908 7.99447103 00011011001111 HUECKEL     0.6803 0.8548 -10.2863
  1006 -338793.3172 152.9366153 8.039651714 00101100110011 MOEBIUS     0.8799 0.9451 11.3239
  '''1006''' -338793.3172 152.9366153 8.039651714 00101100110011 MOEBIUS     0.8799 0.9451 11.3239
  155 -338792.6708 153.0250942 8.685986499 00110011001111 HUECKEL     0.6664 0.8488 -14.133
  '''155''' -338792.6708 153.0250942 8.685986499 00110011001111 HUECKEL     0.6664 0.8488 -14.133
  127 -338792.5265 152.9297127 8.830313684 00110011011011 HUECKEL     0.6086 0.8226 -8.377
  '''127''' -338792.5265 152.9297127 8.830313684 00110011011011 HUECKEL     0.6086 0.8226 -8.377
  1388 -338791.3945 152.9987388 9.962340822 00100110011011 MOEBIUS     0.6987 0.8634 3.9942
  '''1388''' -338791.3945 152.9987388 9.962340822 00100110011011 MOEBIUS     0.6987 0.8634 3.9942
  1058 -338790.8391 152.9598332 10.51768673 00001001100011 MOEBIUS     0.8715 0.9409 10.8632
  '''1058''' -338790.8391 152.9598332 10.51768673 00001001100011 MOEBIUS     0.8715 0.9409 10.8632
  57 -338790.7632 152.4691208 10.59361538 00110110011011 HUECKEL     0.555 0.7986 -4.4098
  '''57''' -338790.7632 152.4691208 10.59361538 00110110011011 HUECKEL     0.555 0.7986 -4.4098
 
 
Berechnungen auf BH&HLYP/6-311+G**
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
'''15''' -339293.0871 151.9087548 0       00010001100011 MOEBIUS 0.9786 0.9938  -15.6111
'''43''' -339290.3449 152.2344322 2.742216515 00011110001111 HUECKEL 0.6756 0.8614  0.3368
'''236''' -339290.6166 151.8202759 2.470504901 00001000110011 MOEBIUS 0.9705 0.9904  -13.2633
'''2078''' -339290.2118 152.0988902 2.875248529 00110110011011 HUECKEL 0.6153 0.8376  13.7689
'''470''' -339289.3873 151.4776558 3.699796012 00011001100111 MOEBIUS 0.9583 0.9855  -15.3632
'''1''' -339289.103 151.5667621 3.984057815 00110110011011 HUECKEL 0.635 0.8464
'''71''' -339285.6316 152.023589 7.455440369 00011011001111 HUECKEL 0.6389 0.8468
'''1006''' -339285.5896 151.9313451 7.497483506 00101100110011 MOEBIUS 0.8684 0.9476
'''155''' -339285.3405 152.0731623 7.746604778 00110011001111 HUECKEL 0.6217 0.8411
'''127''' -339285.3957 151.959583 7.691383942 00110011011011 HUECKEL 0.561 0.8147
'''1388''' -339283.9192 152.0097838 9.167913795 00100110011011 MOEBIUS 0.6551 0.8554
'''1058''' -339283.3387 151.9683682 9.748360082 00001001100011 MOEBIUS 0.8531 0.9394
'''57''' -339283.4253 151.6433183 9.661763771 00110110011011 HUECKEL 0.5099 0.7938
 
 
Berechnungen auf B3LYP
lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ
15 -339526.7101 147.0593614 0         00010001100011 MOEBIUS 0.9372 0.9958
236 -339524.6073 146.9721375 2.102784335 00001000110011 MOEBIUS 0.9418 0.9978
470 -339523.6805 146.5962594 3.029615866 00011001100111 MOEBIUS 0.9377 0.997
43 -339520.681 146.9871978 6.029111276 00011110001111 HUECKEL 0.7134 0.9037
2078 -339519.9638 146.7468616 6.746354635 00110110011011 HUECKEL 0.6638 0.8871
1006 -339519.1493 146.8648334 7.560861966 00101100110011 MOEBIUS 0.9024 0.9855
1 -339519.4442 146.2680719 7.2659325 00110110011011 HUECKEL 0.6729 0.891
758 -339517.8183 146.5040155 8.891809615 00011001110011 MOEBIUS 0.9283 0.9956
1058 -339517.3998 146.906249 9.310358452 00001001100011 MOEBIUS 0.9139 0.9884
1151 -339517.5002 146.5931218 9.209956932 00110110011111 MOEBIUS 0.8811 0.9775
951 -339517.1839 146.7669419 9.52622172 00010110011011 MOEBIUS 0.9074 0.9892
71 -339515.9151 146.734939 10.79504593 00011011001111 HUECKEL 0.6811 0.8928
1388 -339515.6296 146.9068766 11.08056275 00100110011011 MOEBIUS 0.8209 0.9532
155 -339515.1922 146.702936 11.51793687 00110011001111 HUECKEL 0.6663 0.8893
127 -339514.9857 146.6138296 11.7243875 00110011011011 HUECKEL 0.6176 0.869
57 -339513.3228 146.3634533 13.38728767 00110110011011 HUECKEL 0.5801 0.8553
 
 
B2PLYP/6-31G*
43 -339193.9988  8.47
15 -339202.4695  0
 
 
SCS-MP2/SVP

Aktuelle Version vom 25. August 2009, 10:47 Uhr


Berechnungen auf KMLYP/6-311+G**

lognumber	E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ	NICS
15	-338801.3568	152.9598332	0	       00010001100011	MOEBIUS	    0.9941	0.9957	16.0762
43	-338798.9397	153.1913842	2.417166594	00011110001111	HUECKEL	    0.7152	0.8702	1.1628
236	-338798.6403	152.8274287	2.716488626	00001000110011	MOEBIUS	    0.9799	0.9894	13.3351
2078	-338797.5359	153.0395269	3.820905345	00110110011011	HUECKEL	    0.6581	0.845	-13.8757
 470	-338797.1086	152.5092814	4.248239315	00011001100111	MOEBIUS	    0.9601	0.9807	15.4181
1	-338796.6091	152.4904561	4.747736877	00110110011011	HUECKEL	    0.6713	0.8509	-21.1762
71	-338793.3624	152.9679908	7.99447103	00011011001111	HUECKEL	    0.6803	0.8548	-10.2863
1006	-338793.3172	152.9366153	8.039651714	00101100110011	MOEBIUS	    0.8799	0.9451	11.3239
155	-338792.6708	153.0250942	8.685986499	00110011001111	HUECKEL	    0.6664	0.8488	-14.133
127	-338792.5265	152.9297127	8.830313684	00110011011011	HUECKEL	    0.6086	0.8226	-8.377
1388	-338791.3945	152.9987388	9.962340822	00100110011011	MOEBIUS	    0.6987	0.8634	3.9942
1058	-338790.8391	152.9598332	10.51768673	00001001100011	MOEBIUS	    0.8715	0.9409	10.8632
57	-338790.7632	152.4691208	10.59361538	00110110011011	HUECKEL	    0.555	0.7986	-4.4098



Berechnungen auf BH&HLYP/6-311+G**
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
15	-339293.0871	151.9087548	0	       00010001100011	MOEBIUS	0.9786	0.9938  -15.6111
43	-339290.3449	152.2344322	2.742216515	00011110001111	HUECKEL	0.6756	0.8614   0.3368
236	-339290.6166	151.8202759	2.470504901	00001000110011	MOEBIUS	0.9705	0.9904   -13.2633
2078	-339290.2118	152.0988902	2.875248529	00110110011011	HUECKEL	0.6153	0.8376   13.7689
470	-339289.3873	151.4776558	3.699796012	00011001100111	MOEBIUS	0.9583	0.9855   -15.3632
1	-339289.103	151.5667621	3.984057815	00110110011011	HUECKEL	0.635	0.8464
71	-339285.6316	152.023589	7.455440369	00011011001111	HUECKEL	0.6389	0.8468
1006	-339285.5896	151.9313451	7.497483506	00101100110011	MOEBIUS	0.8684	0.9476
155	-339285.3405	152.0731623	7.746604778	00110011001111	HUECKEL	0.6217	0.8411
127	-339285.3957	151.959583	7.691383942	00110011011011	HUECKEL	0.561	0.8147
1388	-339283.9192	152.0097838	9.167913795	00100110011011	MOEBIUS	0.6551	0.8554
1058	-339283.3387	151.9683682	9.748360082	00001001100011	MOEBIUS	0.8531	0.9394
57	-339283.4253	151.6433183	9.661763771	00110110011011	HUECKEL	0.5099	0.7938



Berechnungen auf B3LYP
lognumber	E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ
15	-339526.7101	147.0593614	0	        00010001100011	MOEBIUS	0.9372	0.9958
236	-339524.6073	146.9721375	2.102784335	00001000110011	MOEBIUS	0.9418	0.9978
470	-339523.6805	146.5962594	3.029615866	00011001100111	MOEBIUS	0.9377	0.997
43	-339520.681	146.9871978	6.029111276	00011110001111	HUECKEL	0.7134	0.9037
2078	-339519.9638	146.7468616	6.746354635	00110110011011	HUECKEL	0.6638	0.8871
1006	-339519.1493	146.8648334	7.560861966	00101100110011	MOEBIUS	0.9024	0.9855
1	-339519.4442	146.2680719	7.2659325	00110110011011	HUECKEL	0.6729	0.891
758	-339517.8183	146.5040155	8.891809615	00011001110011	MOEBIUS	0.9283	0.9956
1058	-339517.3998	146.906249	9.310358452	00001001100011	MOEBIUS	0.9139	0.9884
1151	-339517.5002	146.5931218	9.209956932	00110110011111	MOEBIUS	0.8811	0.9775
951	-339517.1839	146.7669419	9.52622172	00010110011011	MOEBIUS	0.9074	0.9892
71	-339515.9151	146.734939	10.79504593	00011011001111	HUECKEL	0.6811	0.8928
1388	-339515.6296	146.9068766	11.08056275	00100110011011	MOEBIUS	0.8209	0.9532
155	-339515.1922	146.702936	11.51793687	00110011001111	HUECKEL	0.6663	0.8893
127	-339514.9857	146.6138296	11.7243875	00110011011011	HUECKEL	0.6176	0.869
57	-339513.3228	146.3634533	13.38728767	00110110011011	HUECKEL	0.5801	0.8553



B2PLYP/6-31G*
43	-339193.9988   8.47
15	-339202.4695   0



SCS-MP2/SVP
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