Quelltext der Seite Dichtefunktionalberechnungen der PES der 21-Annulenkation

 


 KMLYP/6-311+G**
 210	-509992.2637	0	        001101111110011111111	Hückel
 1	-508937.8549	1054.4088	011011011011011011011	Hückel
 4	-508934.9563	1057.3074	001101101101101101111	Hückel
 11	-508934.6558	1057.6079	001101101101101101111	Hückel
 74	-508934.6133	1057.6504	001101101111001101111	Hückel
 54	-508934.3875	1057.8762	001101101111001101111	Hückel





 BH&HLYP/6-311+G** 
 Nr	E(kcal/mol)	Erel(kcal/mol) ZPE	CANE string	Moebiusity

 1	-509427.3094	0	       227.4    011011011011011011011	Hückel
 4	-509423.5148    3.795          228.0  	 001101101101101101111	Hückel
 11	-509423.1364    4.173          228.1    001101101101101101111	Hückel
 1649	-509422.7536    4.555          228.2    001101101101101100111	Möbius
 74	-509422.6382    4.671          228.2    001101101111001101111	Hückel
 45	-509422.5497    4.760          228.2    001101111001101111011	Hückel
 54	-509422.5340    4.775          228.1    001101101111001101111	Hückel
 115	-509422.3326    4.977          228.3    001101111001101111011	Hückel
 88	-509422.1042    5.205          228.3    001101111001111001111	Hückel
 210	-509420.8410    6.468          228.4    001101111110011111111	Hückel


 B3LYP/6-311+G**
 1	-509779.5229	0	       219.7     011011011011011011011	Hückel
 1649	-509778.6940    0.8289	       220.3	 001101101101101100111	Möbius
 4	-509775.5213	4.002	       220.1     001101101101101101111	Hückel
 11	-509775.4228    4.1001         220.0	 001101101101101101111	Hückel
 54	-509774.4966    5.0263         220.3     001101101111001101111	Hückel
 74	-509774.5995    4.9234         220.2     001101101111001101111	Hückel
 210	-509771.8378    7.6851         220.4	 001101111110011111111	Hückel

 B2PLYP/6-31G*
 1	-509269.6664	4.325930011
 1649	-509273.9924	0