Dichtefunktionalrechnungen der 16-Annulene: Unterschied zwischen den Versionen
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lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ | lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ | ||
99 -387694.4109 175.0312248 0 0011001100110011 HUECKEL 0.2225 0.6451 | 99 -387694.4109 175.0312248 0 0011001100110011 HUECKEL 0.2225 0.6451 | ||
1 -387692.9776 175.0406375 1.433231698 0011011011001111 HUECKEL 0.2277 0.6489 | 1 -387692.9776 175.0406375 1.433231698 0011011011001111 HUECKEL 0.2277 0.6489 | ||
230 -387690.9489 174.9076055 3.461969911 0001011100011011 HUECKEL 0.1833 0.6288 | 230 -387690.9489 174.9076055 3.461969911 0001011100011011 HUECKEL 0.1833 0.6288 | ||
| Zeile 25: | Zeile 25: | ||
lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ NICS | lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ NICS | ||
99 -388231.7642 173.7730683 0 0011001100110011 HUECKEL 0.1716 0.633 | 99 -388231.7642 173.7730683 0 0011001100110011 HUECKEL 0.1716 0.633 4.5829 | ||
1 -388229.4487 173.7052973 2.315510055 0011011011001111 HUECKEL 0.1661 0.6341 | 1 -388229.4487 173.7052973 2.315510055 0011011011001111 HUECKEL 0.1661 0.6341 5.2171 | ||
124 -388227.8191 173.6550965 3.945152227 0001100110011011 HUECKEL 0.1313 0.6165 | 124 -388227.8191 173.6550965 3.945152227 0001100110011011 HUECKEL 0.1313 0.6165 2.3374 | ||
135 -388227.1144 173.5390072 4.649845395 0001010110011011 HUECKEL 0.1123 0.6108 | 135 -388227.1144 173.5390072 4.649845395 0001010110011011 HUECKEL 0.1123 0.6108 0.1003 | ||
418 -388226.8345 173.5666177 4.929714632 0000110011000111 MOEBIUS 0.161 0.6302 | 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 | 230 -388226.7812 173.4837864 4.98305294 0001011100011011 HUECKEL 0.112 0.6096 -0.5044 | ||
39 -388226.8201 173.4417433 4.94414735 0001100110110011 HUECKEL 0.1051 0.6054 | 39 -388226.8201 173.4417433 4.94414735 0001100110110011 HUECKEL 0.1051 0.6054 1.8943 | ||
288 -388226.495 173.6400363 5.269197272 0001100110011011 HUECKEL 0.1427 0.6212 | 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 | 3 -388226.5119 173.4806489 5.252254515 0011011001101111 HUECKEL 0.1564 0.6297 4.2391 | ||
276 -388225.9886 173.9374758 5.775597438 0001010011001111 HUECKEL 0.1719 0.6371 | 276 -388225.9886 173.9374758 5.775597438 0001010011001111 HUECKEL 0.1719 0.6371 -0.4712 | ||
10 -388226.0005 173.6619991 5.763674758 0011011011011011 HUECKEL 0.1569 0.6313 | 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 | 67 -388225.5933 173.7241225 6.170928423 0010100110011011 HUECKEL 0.1215 0.6157 | ||
Version vom 27. Juli 2009, 15:43 Uhr
Berechnungen auf KMLYP/6-311+G**
lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ 99 -387694.4109 175.0312248 0 0011001100110011 HUECKEL 0.2225 0.6451 1 -387692.9776 175.0406375 1.433231698 0011011011001111 HUECKEL 0.2277 0.6489 230 -387690.9489 174.9076055 3.461969911 0001011100011011 HUECKEL 0.1833 0.6288 135 -387690.8127 174.9596888 3.598139473 0001010110011011 HUECKEL 0.1841 0.6295 124 -387690.6985 174.9860442 3.712346202 0001100110011011 HUECKEL 0.1845 0.6287 418 -387690.6722 175.0029869 3.738701601 0000110011000111 MOEBIUS 0.2293 0.6492 276 -387690.1871 175.3606673 4.223766444 0001010011001111 HUECKEL 0.2399 0.6547 2 -387690.5454 174.2694283 3.86545852 0001111100011111 HUECKEL 0.165 0.6205 39 -387689.6631 174.7588857 4.747736877 0001100110110011 HUECKEL 0.1626 0.619 3 -387689.5753 174.8435995 4.835588207 0011011001101111 HUECKEL 0.2184 0.6448 67 -387689.2371 175.1171936 5.173815827 0010100110011011 HUECKEL 0.1928 0.6337 149 -387688.9597 175.3343119 5.451175026 0001010011011011 HUECKEL 0.2071 0.6403 402 -387689.0243 175.1071535 5.386541548 0010100110011011 HUECKEL 0.2024 0.638 288 -387689.0563 174.9578062 5.354538563 0001100110011011 HUECKEL 0.1953 0.6334 10 -387688.9917 174.9979668 5.419172042 0011011011011011 HUECKEL 0.2176 0.6448 41 -387688.8129 175.0833081 5.59801225 0011001111001111 HUECKEL 0.2246 0.6478 235 -387688.7394 174.9044679 5.671430861 0001001100110011 MOEBIUS 0.2234 0.6462
Berechnungen auf BH&HLYP/6-311+G**
lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ NICS 99 -388231.7642 173.7730683 0 0011001100110011 HUECKEL 0.1716 0.633 4.5829 1 -388229.4487 173.7052973 2.315510055 0011011011001111 HUECKEL 0.1661 0.6341 5.2171 124 -388227.8191 173.6550965 3.945152227 0001100110011011 HUECKEL 0.1313 0.6165 2.3374 135 -388227.1144 173.5390072 4.649845395 0001010110011011 HUECKEL 0.1123 0.6108 0.1003 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 -0.5044 39 -388226.8201 173.4417433 4.94414735 0001100110110011 HUECKEL 0.1051 0.6054 1.8943 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 4.2391 276 -388225.9886 173.9374758 5.775597438 0001010011001111 HUECKEL 0.1719 0.6371 -0.4712 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
Berechnungen auf B3LYP/6-311+G**
lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ 99 -388497.6569 167.4910707 0 0011001100110011 HUECKEL 0.3684 0.7431 1 -388495.5654 167.4427525 2.091489163 0011011011001111 HUECKEL 0.3388 0.7364 124 -388493.3999 167.3994543 4.257024448 0001100110011011 HUECKEL 0.3238 0.7256 418 -388493.2669 167.3869041 4.390056462 0000110011000111 MOEBIUS 0.523 0.8104 3 -388492.8125 167.2319093 4.84437334 0011011001101111 HUECKEL 0.33 0.7324 135 -388492.7787 167.2639122 4.878258853 0001010110011011 HUECKEL 0.2898 0.7154 288 -388492.4888 167.4358498 5.168168242 0001100110011011 HUECKEL 0.3405 0.7328 235 -388492.6325 167.2055539 5.024468566 0001001100110011 MOEBIUS 0.5245 0.8103 10 -388492.4881 167.3398409 5.168795751 0011011011011011 HUECKEL 0.3335 0.7364 276 -388491.9133 167.6667733 5.743594454 0001010011001111 HUECKEL 0.3467 0.7404 39 -388492.3206 167.1459405 5.336340788 0001100110110011 HUECKEL 0.29 0.7116 230 -388492.1599 167.183591 5.49698322 0001011100011011 HUECKEL 0.289 0.7136 41 -388491.8186 167.4829131 5.838348388 0011001111001111 HUECKEL 0.331 0.7337 402 -388491.5312 167.4289472 6.125747739 0010100110011011 HUECKEL 0.309 0.7254 67 -388491.3988 167.4308298 6.258152244 0010100110011011 HUECKEL 0.3018 0.7226 149 -388490.3891 167.5870796 7.267815029 0001010011011011 HUECKEL 0.3145 0.7292 2 -388491.1716 166.5761618 6.485310683 0001111100011111 HUECKEL 0.2537 0.6981