Dichtefunktionalrechnungen 19-Annulenanion
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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