Dichtefunktionalberechnungen der 14-Annulendianion: Unterschied zwischen den Versionen

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Berechnungen auf KMLYP/6-311+G**
lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ
15 -339199.7846 148.326303 0         00011000110011 HUECKEL       0.7071 0.8726
236 -339197.1515 147.7985676 2.633029862 00001000110011 MOEBIUS       0.9656 0.9864
470 -339196.8277 147.5394061 2.956824764 00011001100111 MOEBIUS       0.8577 0.9393
2078 -339195.8946 147.8481408 3.889931391 00110110011011 HUECKEL       0.6637 0.8572
1128 -339195.4228 148.2428443 4.361818535 00001000011011 MOEBIUS       0.9807 0.9938
3299 -339195.5909 147.8845364 4.193645989 00110011001111 HUECKEL       0.6379 0.8454
57 -339195.5765 147.7558969 4.208078707 00110110011011 HUECKEL       0.6545 0.8536
667 -339195.7798 147.3392306 4.004765629 00011011000111 MOEBIUS       0.9501 0.9806
1151 -339195.6273 147.4559474 4.157250438 00110110011011 HUECKEL       0.5681 0.8163
1 -339194.9998 147.6021571 4.784759938 00110110011011 HUECKEL       0.7053 0.8761
767 -339194.1985 147.4810477 5.586089569 00101100110011 MOEBIUS       0.8366 0.9311
127 -339193.7354 147.8186479 6.04919158 00110011011011 HUECKEL       0.6387 0.8467
3471 -339193.7962 147.7151088 5.988323159 00010100110011 HUECKEL       0.6696 0.8585
339 -339194.2688 147.2043161 5.515808505 00010001100011 MOEBIUS       0.9613 0.9839
1058 -339193.2742 147.759662 6.510411063 00001001100011 MOEBIUS       0.9525 0.9808
951 -339193.1116 147.4860678 6.672936023 00010110011011 MOEBIUS       0.8633 0.9427
2432 -339192.8989 147.4829303 6.885661744 00110011011011 HUECKEL       0.6287 0.8431
Berechnungen auf BH&HLYP/6-311+G**
lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ    NICS
15 -339650.6458 146.8786386 0         00011000110011 HUECKEL     0.642 0.8696  16.9525
236 -339647.4743 146.3691009 3.171433013 00001000110011 MOEBIUS     0.9187 0.9851  -12.8792
470 -339647.5578 146.1532376 3.087974249 00011001100111 MOEBIUS     0.7952 0.9352  -16.3464
2078 -339645.9256 146.4299693 4.720126459 00110110011011 HUECKEL     0.5783 0.8513  16.32021
3299 -339645.8441 146.3923188 4.801702694 00110011001111 HUECKEL     0.5528 0.8394
1151 -339645.9827 146.0691514 4.663023094 00110110011011 HUECKEL     0.4682 0.8072
667 -339646.102 145.9367469 4.543796289 00011011000111 MOEBIUS     0.8963 0.9792
57 -339645.4274 146.3515306 5.218369002 00110110011011 HUECKEL     0.5688 0.8486
1128 -339645.0076 146.7619219 5.638172858 00001000011011 MOEBIUS     0.9324 0.9931
1 -339645.1732 146.1921432 5.47251035 00110110011011 HUECKEL     0.6262 0.8725
339 -339645.3019 145.881526 5.343870902 00010001100011 MOEBIUS     0.9025 0.9767
767 -339644.8193 146.1469626 5.826425707 00101100110011 MOEBIUS     0.7973 0.9388
3471 -339643.8097 146.4161641 6.836088493 00010100110011 HUECKEL     0.5622 0.8407
1058 -339643.8611 146.2944273 6.784632714 00001001100011 MOEBIUS     0.9036 0.9796
127 -339643.6697 146.3822786 6.976023111 00110011011011 HUECKEL     0.5476 0.8398
758 -339643.8693 145.9304718 6.77647509 00011001110011 MOEBIUS     0.7182 0.9023
951 -339643.3058 146.110567 7.339978622 00010110011011 MOEBIUS     0.7953 0.9378
2432 -339643.3321 145.9951053 7.313623222 00110011011011 HUECKEL     0.5528 0.8431
209 -339642.0859 146.4776601 8.559857089 00010100011011 HUECKEL     0.6031 0.8571




Zeile 23: Zeile 75:
  3471 -339887.2608 141.0635081 10.91490024 00000100110011 MOEBIUS 0.7874 0.9742
  3471 -339887.2608 141.0635081 10.91490024 00000100110011 MOEBIUS 0.7874 0.9742
  3299 -339883.315 140.9041207 14.86067998 00010011001111 MOEBIUS 0.8126 0.9871
  3299 -339883.315 140.9041207 14.86067998 00010011001111 MOEBIUS 0.8126 0.9871
B2PLYP/6-31G*
  15 -339506.0951 4.781326205
236 -339510.8764 0

Aktuelle Version vom 26. August 2009, 08:27 Uhr

Berechnungen auf KMLYP/6-311+G**

lognumber	E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ
15	-339199.7846	148.326303	0	        00011000110011	HUECKEL	      0.7071	0.8726
236	-339197.1515	147.7985676	2.633029862	00001000110011	MOEBIUS	      0.9656	0.9864
470	-339196.8277	147.5394061	2.956824764	00011001100111	MOEBIUS	      0.8577	0.9393
2078	-339195.8946	147.8481408	3.889931391	00110110011011	HUECKEL	      0.6637	0.8572
1128	-339195.4228	148.2428443	4.361818535	00001000011011	MOEBIUS	      0.9807	0.9938
3299	-339195.5909	147.8845364	4.193645989	00110011001111	HUECKEL	      0.6379	0.8454
57	-339195.5765	147.7558969	4.208078707	00110110011011	HUECKEL	      0.6545	0.8536
667	-339195.7798	147.3392306	4.004765629	00011011000111	MOEBIUS	      0.9501	0.9806
1151	-339195.6273	147.4559474	4.157250438	00110110011011	HUECKEL	      0.5681	0.8163
1	-339194.9998	147.6021571	4.784759938	00110110011011	HUECKEL	      0.7053	0.8761
767	-339194.1985	147.4810477	5.586089569	00101100110011	MOEBIUS	      0.8366	0.9311
127	-339193.7354	147.8186479	6.04919158	00110011011011	HUECKEL	      0.6387	0.8467
3471	-339193.7962	147.7151088	5.988323159	00010100110011	HUECKEL	      0.6696	0.8585
339	-339194.2688	147.2043161	5.515808505	00010001100011	MOEBIUS	      0.9613	0.9839
1058	-339193.2742	147.759662	6.510411063	00001001100011	MOEBIUS	      0.9525	0.9808
951	-339193.1116	147.4860678	6.672936023	00010110011011	MOEBIUS	      0.8633	0.9427
2432	-339192.8989	147.4829303	6.885661744	00110011011011	HUECKEL	      0.6287	0.8431





Berechnungen auf BH&HLYP/6-311+G** 
lognumber	E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ     NICS
15	-339650.6458	146.8786386	0	        00011000110011	HUECKEL	    0.642	0.8696  16.9525
236	-339647.4743	146.3691009	3.171433013	00001000110011	MOEBIUS	    0.9187	0.9851  -12.8792
470	-339647.5578	146.1532376	3.087974249	00011001100111	MOEBIUS	    0.7952	0.9352   -16.3464
2078	-339645.9256	146.4299693	4.720126459	00110110011011	HUECKEL	    0.5783	0.8513   16.32021
3299	-339645.8441	146.3923188	4.801702694	00110011001111	HUECKEL	    0.5528	0.8394
1151	-339645.9827	146.0691514	4.663023094	00110110011011	HUECKEL	    0.4682	0.8072
667	-339646.102	145.9367469	4.543796289	00011011000111	MOEBIUS	    0.8963	0.9792
57	-339645.4274	146.3515306	5.218369002	00110110011011	HUECKEL	    0.5688	0.8486
1128	-339645.0076	146.7619219	5.638172858	00001000011011	MOEBIUS	    0.9324	0.9931
1	-339645.1732	146.1921432	5.47251035	00110110011011	HUECKEL	    0.6262	0.8725
339	-339645.3019	145.881526	5.343870902	00010001100011	MOEBIUS	    0.9025	0.9767
767	-339644.8193	146.1469626	5.826425707	00101100110011	MOEBIUS	    0.7973	0.9388
3471	-339643.8097	146.4161641	6.836088493	00010100110011	HUECKEL	    0.5622	0.8407
1058	-339643.8611	146.2944273	6.784632714	00001001100011	MOEBIUS	    0.9036	0.9796
127	-339643.6697	146.3822786	6.976023111	00110011011011	HUECKEL	    0.5476	0.8398
758	-339643.8693	145.9304718	6.77647509	00011001110011	MOEBIUS	    0.7182	0.9023
951	-339643.3058	146.110567	7.339978622	00010110011011	MOEBIUS	    0.7953	0.9378
2432	-339643.3321	145.9951053	7.313623222	00110011011011	HUECKEL	    0.5528	0.8431
209	-339642.0859	146.4776601	8.559857089	00010100011011	HUECKEL	    0.6031	0.8571





Berechnungen auf B3LYP/6-311+G**

lognumber	E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ
15	-339898.1757	141.3396123	0	00011000110011	HUECKEL	0.6216	0.9041
236	-339898.1349	141.224778	0.040788117	00001000110011	MOEBIUS	0.8401	0.9906
470	-339898.1612	140.8639601	0.014432718	00011001100111	MOEBIUS	0.8085	0.982
667	-339897.3737	140.8652151	0.801957141	00011011000111	MOEBIUS	0.823	0.9895
339	-339896.4889	140.8790203	1.686745536	00010001100011	MOEBIUS	0.848	0.991
1128	-339895.5433	141.5460629	2.632402352	00001000011011	MOEBIUS	0.8357	0.9922
767	-339895.7754	140.9047482	2.400223838	00101100110011	MOEBIUS	0.8289	0.9918
1058	-339894.8342	141.1030412	3.341488087	00001001100011	MOEBIUS	0.8394	0.9913
951	-339894.105	140.9662441	4.070654126	00010110011011	MOEBIUS	0.8044	0.9826
758	-339894.265	140.5991511	3.910639204	00011001110011	MOEBIUS	0.7612	0.9622
2078	-339893.8157	140.9725192	4.359936006	00110110011011	HUECKEL	0.5811	0.8991
1	-339893.6915	140.7742262	4.484182887	00110110011011	HUECKEL	0.6126	0.9116
57	-339893.2654	140.8702352	4.910261838	00110110011011	HUECKEL	0.5668	0.8959
127	-339891.5328	140.7710887	6.642815567	00110011011011	HUECKEL	0.5804	0.8992
1151	-339890.8897	140.597896	7.286012804	00110110011111	MOEBIUS	0.6549	0.9284
209	-339889.543	140.9442813	8.632648191	00010100011011	HUECKEL	0.5948	0.8985
3471	-339887.2608	141.0635081	10.91490024	00000100110011	MOEBIUS	0.7874	0.9742
3299	-339883.315	140.9041207	14.86067998	00010011001111	MOEBIUS	0.8126	0.9871



B2PLYP/6-31G*
 15	-339506.0951	4.781326205
236	-339510.8764	0
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