Dichtefunktionalberechnungen der PES der 21-Annulenkation: Unterschied zwischen den Versionen
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| Zeile 3: | Zeile 3: | ||
KMLYP/6-311+G** | 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 | |||
| Zeile 8: | Zeile 15: | ||
BH&HLYP/6-311+G** | 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** | 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 | |||
Aktuelle Version vom 25. August 2009, 10:25 Uhr
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