Alis Grundsystem: Unterschied zwischen den Versionen

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'''TOP20 des Grundsystems'''
'''TOP20 des Grundsystems auf KMLYP/6-31G'''


  lognr  E(kcal/mol)      Erel  Moebiusity    Lk[Pi]  Wr[Pi]      Tw[Pi]                    CANE
  lognr  E(kcal/mol)      Erel  Moebiusity    Lk[Pi]  Wr[Pi]      Tw[Pi]                    CANE
  '''536''' -1158687.539 0 HUECKEL     0     -0.0480729 0.0480729 000101011101001101110101100101011101
  '''536''' -1158687.539 0 HUECKEL     0     -0.0480729 0.0480729 000101011101001101110101100101011101
  '''1176''' -1158687.46 0.0783 HUECKEL     0     0.0526438 -0.0526438 000101010101100101011101000101110101
  '''1176''' -1158687.46 0.0783 HUECKEL     0     0.0526438 -0.0526438 000101010101100101011101000101110101
'''818'''      -1158687.4596  0.079  HUECKEL    0        -0.0214687 0.0214687 000101011101000101111101101101111101
'''514'''      -1158687.277 0.2617  HUECKEL    0        0.0975936 -0.0975936      001010101011001011111011011011101011
  '''527'''      -1158687.277 0.2617 HUECKEL     0     -0.131826 0.131826 000101011101000101111101100101110101
  '''527'''      -1158687.277 0.2617 HUECKEL     0     -0.131826 0.131826 000101011101000101111101100101110101
  '''674'''      -1158687.251 0.2873 HUECKEL     0     -0.0434943 0.0434943 001010111010011010111011011011101011
  '''674'''      -1158687.251 0.2873 HUECKEL     0     -0.0434943 0.0434943 001010111010011010111011011011101011
  '''176''' -1158686.991 0.5479 MOEBIUS   -1     0.0783054 -1.07831 000101110101101101011101101101111101
  '''176''' -1158686.991 0.5479 MOEBIUS   -1     0.0783054 -1.07831 000101110101101101011101101101111101
  '''255''' -1158686.933 0.6055 MOEBIUS     1     0.0900704 0.90993        001010111010011011111010011011111011
  '''255''' -1158686.933 0.6055 MOEBIUS     1     0.0900704 0.90993        001010111010011011111010011011111011
'''389'''      -1158686.919 0.6196  MOEBIUS    -1     0.0232064 -1.02321 000101010101101101111101100101110101
  '''75''' -1158686.913 0.6257 MOEBIUS   -1     0.0323241 -1.03232 000101010101101101011101001101111101
  '''75''' -1158686.913 0.6257 MOEBIUS   -1     0.0323241 -1.03232 000101010101101101011101001101111101
'''39'''      -1158686.91 0.6286  MOEBIUS    1      -0.0377721 1.03777        001011111011011010101011011010111011
  '''386''' -1158686.891 0.6478 MOEBIUS     1     0.155732 0.844268 000101110101001101110101001101111101
  '''386''' -1158686.891 0.6478 MOEBIUS     1     0.155732 0.844268 000101110101001101110101001101111101
  '''1''' -1158686.64 0.899 MOEBIUS     1     0.0479715 0.952029 001011101011011011101011001011111011
  '''1''' -1158686.64 0.899 MOEBIUS     1     0.0479715 0.952029 001011101011011011101011001011111011
Zeile 14: Zeile 18:
  '''1051''' -1158685.176 2.3627 MOEBIUS     1     -0.0814776 1.08148 000101010101101101111101001101011101
  '''1051''' -1158685.176 2.3627 MOEBIUS     1     -0.0814776 1.08148 000101010101101101111101001101011101
  '''1118''' -1158684.585 2.9534 MOEBIUS   -1     -0.0161334 -0.983867 000101010101000101110101000101011101
  '''1118''' -1158684.585 2.9534 MOEBIUS   -1     -0.0161334 -0.983867 000101010101000101110101000101011101
'''1183''' -1158684.581 2.9572  MOEBIUS    -1      -0.0762689 -1.07627        00101011101001101011101100101111101
  '''1004''' -1158684.547 2.9914 HUECKEL   -2     -0.084873 -1.91513 001010111011011011101010011010111011
  '''1004''' -1158684.547 2.9914 HUECKEL   -2     -0.084873 -1.91513 001010111011011011101010011010111011
  '''861''' -1158684.475 3.0634 HUECKEL    -2     -0.0244404 -1.97556 000101010101001101011101001101010101
  '''861''' -1158684.475 3.0634 HUECKEL    -2     -0.0244404 -1.97556 000101010101001101011101001101010101
  '''48'''      -1158684.405 3.1333 MOEBIUS   -3     -0.228321 -2.77168 001010111011001010111011001010111011
  '''48'''      -1158684.405 3.1333 MOEBIUS   -3     -0.228321 -2.77168 001010111011001010111011001010111011
  '''1102''' -1158684.354 3.185 MOEBIUS   -1     0.021281 -1.02128 001010111011011011101011011011101011
  '''1102''' -1158684.354 3.185 MOEBIUS   -1     0.021281 -1.02128 001010111011011011101011011011101011
'''45''' -1158684.342 3.1964 MOEBIUS   -3     -0.224313 -2.77569 001010111011011011101010011011111011
  '''952''' -1158684.302 3.2362 HUECKEL   -2     -0.021913 -1.97809 000101011101100101111101100101111101
'''952''' -1158684.302 3.2362 HUECKEL   -2     -0.021913 -1.97809 000101011101100101111101100101111101
  '''644''' -1158684.114 3.4245 HUECKEL     2     -0.0390457 2.03905 000101011101001101011101000101111101
  '''644''' -1158684.114 3.4245 HUECKEL     2     -0.0390457 2.03905 000101011101001101011101000101111101
  '''1130''' -1158683.771 3.7672 MOEBIUS   -1     -0.0159208 -0.984079 000101011101001101010101001101110101
  '''1130''' -1158683.771 3.7672 MOEBIUS   -1     -0.0159208 -0.984079 000101011101001101010101001101110101
Zeile 29: Zeile 33:




  Tripletwist: '''45''' Linkingnr. 3
  Tripletwist: '''48''' Linkingnr. 3




Aktuelle Version vom 22. April 2009, 15:18 Uhr

TOP20 des Grundsystems auf KMLYP/6-31G 

lognr   E(kcal/mol)      Erel  Moebiusity    Lk[Pi]  Wr[Pi]       Tw[Pi]                     CANE
536	-1158687.539	0	HUECKEL	    0	    -0.0480729	 0.0480729	000101011101001101110101100101011101
1176	-1158687.46	0.0783	HUECKEL	    0	     0.0526438	-0.0526438	000101010101100101011101000101110101
818      -1158687.4596   0.079   HUECKEL     0        -0.0214687	0.0214687	000101011101000101111101101101111101
514      -1158687.277	0.2617  HUECKEL     0        0.0975936	-0.0975936      001010101011001011111011011011101011
527      -1158687.277	0.2617	HUECKEL	    0	    -0.131826	 0.131826	000101011101000101111101100101110101
674      -1158687.251	0.2873	HUECKEL	    0	    -0.0434943	 0.0434943	001010111010011010111011011011101011
176	-1158686.991	0.5479	MOEBIUS	   -1	     0.0783054	-1.07831	000101110101101101011101101101111101
255	-1158686.933	0.6055	MOEBIUS	    1	     0.0900704	 0.90993        001010111010011011111010011011111011
389      -1158686.919	0.6196  MOEBIUS    -1	     0.0232064	-1.02321	000101010101101101111101100101110101
75	-1158686.913	0.6257	MOEBIUS	   -1	     0.0323241	-1.03232	000101010101101101011101001101111101
39       -1158686.91	0.6286  MOEBIUS     1       -0.0377721	 1.03777        001011111011011010101011011010111011
386	-1158686.891	0.6478	MOEBIUS	    1	     0.155732	 0.844268	000101110101001101110101001101111101
1	-1158686.64	0.899	MOEBIUS	    1	     0.0479715	 0.952029	001011101011011011101011001011111011
1031	-1158685.485	2.0536	MOEBIUS	   -1	     0.083227	-1.08323	000101111101000101111101101101111101
1051	-1158685.176	2.3627	MOEBIUS	    1	    -0.0814776	 1.08148	000101010101101101111101001101011101
1118	-1158684.585	2.9534	MOEBIUS	   -1	    -0.0161334	-0.983867	000101010101000101110101000101011101
1183	-1158684.581	2.9572  MOEBIUS    -1       -0.0762689	-1.07627        00101011101001101011101100101111101
1004	-1158684.547	2.9914	HUECKEL	   -2	    -0.084873	-1.91513	001010111011011011101010011010111011
861	-1158684.475	3.0634	HUECKEL    -2	    -0.0244404	-1.97556	000101010101001101011101001101010101
48       -1158684.405	3.1333	MOEBIUS	   -3	    -0.228321	-2.77168	001010111011001010111011001010111011
1102	-1158684.354	3.185	MOEBIUS	   -1	     0.021281	-1.02128	001010111011011011101011011011101011
 952	-1158684.302	3.2362	HUECKEL	   -2	    -0.021913	-1.97809	000101011101100101111101100101111101
644	-1158684.114	3.4245	HUECKEL	    2	    -0.0390457	 2.03905	000101011101001101011101000101111101
1130	-1158683.771	3.7672	MOEBIUS	   -1	    -0.0159208	-0.984079	000101011101001101010101001101110101





Tripletwist: 48 Linkingnr. 3




Ali 48.frontal.jpg

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