Dichtefunktionalrechnungen der 16-Annulene
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Berechnungen auf KMLYP/6-311+G**
Berechnungen auf BH&HLYP/6-311+G**
lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ 99 -388231.7642 173.7730683 0 0011001100110011 HUECKEL 0.1716 0.633 1 -388229.4487 173.7052973 2.315510055 0011011011001111 HUECKEL 0.1661 0.6341 124 -388227.8191 173.6550965 3.945152227 0001100110011011 HUECKEL 0.1313 0.6165 135 -388227.1144 173.5390072 4.649845395 0001010110011011 HUECKEL 0.1123 0.6108 418 -388226.8345 173.5666177 4.929714632 0000110011000111 MOEBIUS 0.161 0.6302 230 -388226.7812 173.4837864 4.98305294 0001011100011011 HUECKEL 0.112 0.6096 39 -388226.8201 173.4417433 4.94414735 0001100110110011 HUECKEL 0.1051 0.6054 288 -388226.495 173.6400363 5.269197272 0001100110011011 HUECKEL 0.1427 0.6212 3 -388226.5119 173.4806489 5.252254515 0011011001101111 HUECKEL 0.1564 0.6297 276 -388225.9886 173.9374758 5.775597438 0001010011001111 HUECKEL 0.1719 0.6371 10 -388226.0005 173.6619991 5.763674758 0011011011011011 HUECKEL 0.1569 0.6313 67 -388225.5933 173.7241225 6.170928423 0010100110011011 HUECKEL 0.1215 0.6157 41 -388225.5926 173.7140824 6.171555933 0011001111001111 HUECKEL 0.1599 0.6317 235 -388225.7194 173.5088868 6.044799014 0001001100110011 MOEBIUS 0.1591 0.6286 2 -388226.0953 172.8456092 5.668920823 0001111100011111 HUECKEL 0.0759 0.5935 149 -388224.5899 173.9073553 7.174316114 0001010011011011 HUECKEL 0.135 0.6224