Dichtefunktionalrechnungen 19-Annulenanion

Berechnungen auf KMLYP/6-311+G**
lognumber	E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ
1	-460437.6013	205.0205313	0	0011011011011011011	HUECKEL	0.6491	0.8391
3	-460437.4111	205.1378756	0.190135379	0011011011011001111	HUECKEL	0.6643	0.8463
24	-460437.0917	205.2533374	0.509537714	0011011011001101111	HUECKEL	0.6446	0.8371
82	-460435.6748	205.6354907	1.926454165	0011001111001101111	HUECKEL	0.6452	0.8378
88	-460435.1609	205.9404603	2.440384446	0010100110110011011	HUECKEL	0.6403	0.8355
108	-460434.2786	205.7490699	3.322662803	0011001101111001111	HUECKEL	0.6334	0.8323
218	-460433.2715	205.9617956	4.32981555	0001010011011001111	HUECKEL	0.6479	0.8391
57	-460433.9404	205.2690251	3.660890423	0011011001111001111	HUECKEL	0.6496	0.8395
286	-460433.5927	205.2037641	4.008530686	0001101101100011111	MOEBIUS	0.8092	0.9106
146	-460433.4126	205.3531114	4.188625913	0011010110011011011	MOEBIUS	0.804	0.9085
56	-460433.7019	204.8529863	3.899344033	0011011011001101111	HUECKEL	0.6577	0.843

Berechnungen auf BH&HLYP/6-311+G**
lognumber	E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ
1	-461066.4348	203.3501011	0	        0011011011011011011	HUECKEL	  0.6239	0.8358
3	-461066.0294	203.475603	0.405371137	0011011011011001111	HUECKEL	  0.639	        0.8431
24	-461065.6824	203.6048699	0.752383891	0011011011001101111	HUECKEL	  0.6189	0.8337
82	-461063.7798	203.9713355	2.654992695	0011001111001101111	HUECKEL	  0.6185	0.8342
88	-461063.0933	204.2336344	3.341488088	0010100110110011011	HUECKEL	  0.6117	0.8309
108	-461062.5493	204.0573043	3.885538824	0011001101111001111	HUECKEL	  0.6039	0.8275
57	-461062.5166	203.580397	3.918169318	0011011001111001111	HUECKEL	  0.6224	0.8354
56	-461062.6271	203.1241976	3.807727646	0011011011001101111	HUECKEL	  0.6343	0.8406
146	-461061.9061	203.6933488	4.528736062	0011010110011011011	MOEBIUS	  0.7869	0.9072
218	-461060.673	204.2606173	5.761792229	0001010011011001111	HUECKEL	  0.619	        0.8346
286	-461061.1468	203.5145085	5.288022557	0001101101100011111	MOEBIUS	  0.7981	0.9118

Berechnungen auf B3LYP/6-311+G**

lognumber	E(kcal/mol)	ZPE	Erel(kcal/mol)	CANE string	Moebiusity	HOMA	AJ
3	-461392.6425	196.0414979	0	        0011011011011001111	HUECKEL	  0.7104	0.8982
146	-461392.0846	196.5284453	0.557855945	0011010110011011011	MOEBIUS	  0.9306	0.9891
1	-461392.6331	195.8777179	0.009412643	0011011011011011011	HUECKEL	  0.7144	0.8985
24	-461391.5268	196.2837166	1.115711891	0011011011001101111	HUECKEL	  0.6999	0.8926
286	-461391.085	196.5686059	1.557478579	0001101101100011111	MOEBIUS	  0.9353	0.9904
82	-461389.7158	196.6533197	2.926704308	0011001111001101111	HUECKEL	  0.6966	0.8927
88	-461388.3698	196.9200112	4.272712186	0010100110110011011	HUECKEL	  0.6888	0.8886
57	-461388.7011	196.2855991	3.941387169	0011011001111001111	HUECKEL	  0.6963	0.8914
108	-461388.0272	196.7524662	4.615332372	0011001101111001111	HUECKEL	  0.6817	0.8855
218	-461386.3862	197.0291979	6.256269715	0001010011011001111	HUECKEL	  0.6871	0.8889

B2PLYP/6-31G*
1		-460903.8312	4.415709678
3		-460904.3276	3.91929005
146		-460908.2469	0