Dichtefunktionalrechnungen der 16-Annulene

Berechnungen auf KMLYP/6-311+G**

lognumber	E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ
99	-387694.4109	175.0312248	0	0011001100110011	HUECKEL	0.2225	0.6451
1	-387692.9776	175.0406375	1.433231698	0011011011001111	HUECKEL	0.2277	0.6489
230	-387690.9489	174.9076055	3.461969911	0001011100011011	HUECKEL	0.1833	0.6288
135	-387690.8127	174.9596888	3.598139473	0001010110011011	HUECKEL	0.1841	0.6295
124	-387690.6985	174.9860442	3.712346202	0001100110011011	HUECKEL	0.1845	0.6287
418	-387690.6722	175.0029869	3.738701601	0000110011000111	MOEBIUS	0.2293	0.6492
276	-387690.1871	175.3606673	4.223766444	0001010011001111	HUECKEL	0.2399	0.6547
2	-387690.5454	174.2694283	3.86545852	0001111100011111	HUECKEL	0.165	0.6205
39	-387689.6631	174.7588857	4.747736877	0001100110110011	HUECKEL	0.1626	0.619
3	-387689.5753	174.8435995	4.835588207	0011011001101111	HUECKEL	0.2184	0.6448
67	-387689.2371	175.1171936	5.173815827	0010100110011011	HUECKEL	0.1928	0.6337
149	-387688.9597	175.3343119	5.451175026	0001010011011011	HUECKEL	0.2071	0.6403
402	-387689.0243	175.1071535	5.386541548	0010100110011011	HUECKEL	0.2024	0.638
288	-387689.0563	174.9578062	5.354538563	0001100110011011	HUECKEL	0.1953	0.6334
10	-387688.9917	174.9979668	5.419172042	0011011011011011	HUECKEL	0.2176	0.6448
41	-387688.8129	175.0833081	5.59801225	0011001111001111	HUECKEL	0.2246	0.6478
235	-387688.7394	174.9044679	5.671430861	0001001100110011	MOEBIUS	0.2234	0.6462

Berechnungen auf BH&HLYP/6-311+G**

lognumber	E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ
99	-388231.7642	173.7730683	0	        0011001100110011	HUECKEL	0.1716	0.633
1	-388229.4487	173.7052973	2.315510055	0011011011001111	HUECKEL	0.1661	0.6341
124	-388227.8191	173.6550965	3.945152227	0001100110011011	HUECKEL	0.1313	0.6165
135	-388227.1144	173.5390072	4.649845395	0001010110011011	HUECKEL	0.1123	0.6108
418	-388226.8345	173.5666177	4.929714632	0000110011000111	MOEBIUS	0.161	0.6302
230	-388226.7812	173.4837864	4.98305294	0001011100011011	HUECKEL	0.112	0.6096
39	-388226.8201	173.4417433	4.94414735	0001100110110011	HUECKEL	0.1051	0.6054
288	-388226.495	173.6400363	5.269197272	0001100110011011	HUECKEL	0.1427	0.6212
3	-388226.5119	173.4806489	5.252254515	0011011001101111	HUECKEL	0.1564	0.6297
276	-388225.9886	173.9374758	5.775597438	0001010011001111	HUECKEL	0.1719	0.6371
10	-388226.0005	173.6619991	5.763674758	0011011011011011	HUECKEL	0.1569	0.6313
67	-388225.5933	173.7241225	6.170928423	0010100110011011	HUECKEL	0.1215	0.6157
41	-388225.5926	173.7140824	6.171555933	0011001111001111	HUECKEL	0.1599	0.6317
235	-388225.7194	173.5088868	6.044799014	0001001100110011	MOEBIUS	0.1591	0.6286
2	-388226.0953	172.8456092	5.668920823	0001111100011111	HUECKEL	0.0759	0.5935
149	-388224.5899	173.9073553	7.174316114	0001010011011011	HUECKEL	0.135	0.6224

Berechnungen auf B3LYP/6-311+G**

lognumber	E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ
99	-388497.6569	167.4910707	0	0011001100110011	HUECKEL	0.3684	0.7431
1	-388495.5654	167.4427525	2.091489163	0011011011001111	HUECKEL	0.3388	0.7364
124	-388493.3999	167.3994543	4.257024448	0001100110011011	HUECKEL	0.3238	0.7256
418	-388493.2669	167.3869041	4.390056462	0000110011000111	MOEBIUS	0.523	0.8104
3	-388492.8125	167.2319093	4.84437334	0011011001101111	HUECKEL	0.33	0.7324
135	-388492.7787	167.2639122	4.878258853	0001010110011011	HUECKEL	0.2898	0.7154
288	-388492.4888	167.4358498	5.168168242	0001100110011011	HUECKEL	0.3405	0.7328
235	-388492.6325	167.2055539	5.024468566	0001001100110011	MOEBIUS	0.5245	0.8103
10	-388492.4881	167.3398409	5.168795751	0011011011011011	HUECKEL	0.3335	0.7364
276	-388491.9133	167.6667733	5.743594454	0001010011001111	HUECKEL	0.3467	0.7404
39	-388492.3206	167.1459405	5.336340788	0001100110110011	HUECKEL	0.29	0.7116
230	-388492.1599	167.183591	5.49698322	0001011100011011	HUECKEL	0.289	0.7136
41	-388491.8186	167.4829131	5.838348388	0011001111001111	HUECKEL	0.331	0.7337
402	-388491.5312	167.4289472	6.125747739	0010100110011011	HUECKEL	0.309	0.7254
67	-388491.3988	167.4308298	6.258152244	0010100110011011	HUECKEL	0.3018	0.7226
149	-388490.3891	167.5870796	7.267815029	0001010011011011	HUECKEL	0.3145	0.7292
2	-388491.1716	166.5761618	6.485310683	0001111100011111	HUECKEL	0.2537	0.6981