Dichtefunktionalberechnungen 18-Annulendianion: Unterschied zwischen den Versionen
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| Zeile 1: | Zeile 1: | ||
KMLYP/6-311+G** | KMLYP/6-311+G** | ||
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 NICS | ||
22 -436168.2434 191.8434594 0 001100110110011011 HUECKEL 0.7403 0.8826 | 22 -436168.2434 191.8434594 0 001100110110011011 HUECKEL 0.7403 0.8826 | ||
328 -436160.4353 192.2707933 7.808100708 000110110011001111 HUECKEL 0.7174 0.8726 | 328 -436160.4353 192.2707933 7.808100708 000110110011001111 HUECKEL 0.7174 0.8726 | ||
89 -436161.2096 191.3289016 7.033753985 001100110011011011 HUECKEL 0.7421 0.8836 | 89 -436161.2096 191.3289016 7.033753985 001100110011011011 HUECKEL 0.7421 0.8836 | ||
2 -436160.0739 190.826894 8.16954618 011011011011011011 HUECKEL 0.6958 0.8634 | 2 -436160.0739 190.826894 8.16954618 011011011011011011 HUECKEL 0.6958 0.8634 1 | ||
157 -436158.1919 191.5259396 10.05144717 000110110011011011 HUECKEL 0.7199 0.8738 | 157 -436158.1919 191.5259396 10.05144717 000110110011011011 HUECKEL 0.7199 0.8738 | ||
445 -436157.8675 191.8014162 10.37586958 001100110011001111 HUECKEL 0.7218 0.8746 | 445 -436157.8675 191.8014162 10.37586958 001100110011001111 HUECKEL 0.7218 0.8746 | ||
109 -436157.8506 191.7248601 10.39281234 001101101111001111 HUECKEL 0.6925 0.8621 | 109 -436157.8506 191.7248601 10.39281234 001101101111001111 HUECKEL 0.6925 0.8621 | ||
42 -436157.6774 191.5566875 10.56600496 001101111001101111 HUECKEL 0.7051 0.8678 | 42 -436157.6774 191.5566875 10.56600496 001101111001101111 HUECKEL 0.7051 0.8678 | ||
414 -436157.161 191.7976512 11.08244528 000010110011001111 MOEBIUS 0.9573 0.9807 | 414 -436157.161 191.7976512 11.08244528 000010110011001111 MOEBIUS 0.9573 0.9807 -13.4046 | ||
100 -436157.0932 191.3514919 11.15021631 001101111001101111 HUECKEL 0.6755 0.8544 | 100 -436157.0932 191.3514919 11.15021631 001101111001101111 HUECKEL 0.6755 0.8544 | ||
62 -436156.7167 191.7028972 11.52672201 000101100110011011 MOEBIUS 0.9052 0.957 | 62 -436156.7167 191.7028972 11.52672201 000101100110011011 MOEBIUS 0.9052 0.957 -10.1787 | ||
545 -436156.3082 191.7349002 11.93523069 001101101111011011 HUECKEL 0.7033 0.8669 | 545 -436156.3082 191.7349002 11.93523069 001101101111011011 HUECKEL 0.7033 0.8669 | ||
11 -436156.5535 191.030207 11.68987448 001101101101101111 HUECKEL 0.6868 0.8596 | 11 -436156.5535 191.030207 11.68987448 001101101101101111 HUECKEL 0.6868 0.8596 | ||
268 -436155.6449 191.3069387 12.59850823 001101101100111111 HUECKEL 0.6945 0.8628 | 268 -436155.6449 191.3069387 12.59850823 001101101100111111 HUECKEL 0.6945 0.8628 | ||
111 -436155.0073 191.3326666 13.23605788 001101111001111011 HUECKEL 0.6656 0.8501 | 111 -436155.0073 191.3326666 13.23605788 001101111001111011 HUECKEL 0.6656 0.8501 | ||
93 -436154.5361 191.7913761 13.70731752 001101011001101111 MOEBIUS 0.8336 0.925 | 93 -436154.5361 191.7913761 13.70731752 001101011001101111 MOEBIUS 0.8336 0.925 | ||
| Zeile 22: | Zeile 22: | ||
BH&HLYP/6-311+G** | BH&HLYP/6-311+G** | ||
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 NICS | ||
22 -436753.8152 190.1617339 0 001100110110011011 HUECKEL 0.7009 0.8796 | 22 -436753.8152 190.1617339 0 001100110110011011 HUECKEL 0.7009 0.8796 | ||
89 -436747.1498 189.5806601 6.665405909 001100110011011011 HUECKEL 0.7018 0.881 | 89 -436747.1498 189.5806601 6.665405909 001100110011011011 HUECKEL 0.7018 0.881 17.6089 | ||
328 -436745.9663 190.5558099 7.848888826 000110110011001111 HUECKEL 0.6733 0.8694 | 328 -436745.9663 190.5558099 7.848888826 000110110011001111 HUECKEL 0.6733 0.8694 23.1114 | ||
2 -436745.3984 189.0893202 8.416784924 011011011011011011 HUECKEL 0.6433 0.859 | 2 -436745.3984 189.0893202 8.416784924 011011011011011011 HUECKEL 0.6433 0.859 21.2166 | ||
243 -436744.1315 189.7814631 9.683726604 000110110011011011 HUECKEL 0.676 0.8709 | 243 -436744.1315 189.7814631 9.683726604 000110110011011011 HUECKEL 0.676 0.8709 19.9426 | ||
445 -436743.7568 190.1096506 10.05834978 001100110011001111 HUECKEL 0.6763 0.8706 | 445 -436743.7568 190.1096506 10.05834978 001100110011001111 HUECKEL 0.6763 0.8706 23.6758 | ||
109 -436742.7572 190.0199168 11.05797241 001101101111001111 HUECKEL 0.639 0.8575 | 109 -436742.7572 190.0199168 11.05797241 001101101111001111 HUECKEL 0.639 0.8575 17.6686 | ||
42 -436742.6493 189.8373115 11.16590404 001101111001101111 HUECKEL 0.6543 0.8643 | 42 -436742.6493 189.8373115 11.16590404 001101111001101111 HUECKEL 0.6543 0.8643 19.6337 | ||
62 -436741.912 189.8988074 11.90322771 000101100110011011 MOEBIUS 0.9033 0.9667 | 62 -436741.912 189.8988074 11.90322771 000101100110011011 MOEBIUS 0.9033 0.9667 -10.1787 | ||
100 -436742.0343 189.6540787 11.78086335 001101111001101111 HUECKEL 0.6208 0.8495 | 100 -436742.0343 189.6540787 11.78086335 001101111001101111 HUECKEL 0.6208 0.8495 18.8117 | ||
414 -436741.4514 190.0330945 12.36381968 000010110011001111 MOEBIUS 0.9457 0.9857 | 414 -436741.4514 190.0330945 12.36381968 000010110011001111 MOEBIUS 0.9457 0.9857 -13.4046 | ||
11 -436741.8291 189.3484816 11.98605896 001101101101101111 HUECKEL 0.6336 0.8553 | 11 -436741.8291 189.3484816 11.98605896 001101101101101111 HUECKEL 0.6336 0.8553 20.7080 | ||
268 -436740.6977 189.607643 13.11745859 001101101100111111 HUECKEL 0.6426 0.8581 | 268 -436740.6977 189.607643 13.11745859 001101101100111111 HUECKEL 0.6426 0.8581 17.8697 | ||
111 -436740.1562 189.6233307 13.65899929 001101111001111011 HUECKEL 0.6086 0.8447 | 111 -436740.1562 189.6233307 13.65899929 001101111001111011 HUECKEL 0.6086 0.8447 18.8420 | ||
Version vom 13. Juli 2009, 16:11 Uhr
KMLYP/6-311+G** lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ NICS 22 -436168.2434 191.8434594 0 001100110110011011 HUECKEL 0.7403 0.8826 328 -436160.4353 192.2707933 7.808100708 000110110011001111 HUECKEL 0.7174 0.8726 89 -436161.2096 191.3289016 7.033753985 001100110011011011 HUECKEL 0.7421 0.8836 2 -436160.0739 190.826894 8.16954618 011011011011011011 HUECKEL 0.6958 0.8634 1 157 -436158.1919 191.5259396 10.05144717 000110110011011011 HUECKEL 0.7199 0.8738 445 -436157.8675 191.8014162 10.37586958 001100110011001111 HUECKEL 0.7218 0.8746 109 -436157.8506 191.7248601 10.39281234 001101101111001111 HUECKEL 0.6925 0.8621 42 -436157.6774 191.5566875 10.56600496 001101111001101111 HUECKEL 0.7051 0.8678 414 -436157.161 191.7976512 11.08244528 000010110011001111 MOEBIUS 0.9573 0.9807 -13.4046 100 -436157.0932 191.3514919 11.15021631 001101111001101111 HUECKEL 0.6755 0.8544 62 -436156.7167 191.7028972 11.52672201 000101100110011011 MOEBIUS 0.9052 0.957 -10.1787 545 -436156.3082 191.7349002 11.93523069 001101101111011011 HUECKEL 0.7033 0.8669 11 -436156.5535 191.030207 11.68987448 001101101101101111 HUECKEL 0.6868 0.8596 268 -436155.6449 191.3069387 12.59850823 001101101100111111 HUECKEL 0.6945 0.8628 111 -436155.0073 191.3326666 13.23605788 001101111001111011 HUECKEL 0.6656 0.8501 93 -436154.5361 191.7913761 13.70731752 001101011001101111 MOEBIUS 0.8336 0.925
BH&HLYP/6-311+G** lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ NICS 22 -436753.8152 190.1617339 0 001100110110011011 HUECKEL 0.7009 0.8796 89 -436747.1498 189.5806601 6.665405909 001100110011011011 HUECKEL 0.7018 0.881 17.6089 328 -436745.9663 190.5558099 7.848888826 000110110011001111 HUECKEL 0.6733 0.8694 23.1114 2 -436745.3984 189.0893202 8.416784924 011011011011011011 HUECKEL 0.6433 0.859 21.2166 243 -436744.1315 189.7814631 9.683726604 000110110011011011 HUECKEL 0.676 0.8709 19.9426 445 -436743.7568 190.1096506 10.05834978 001100110011001111 HUECKEL 0.6763 0.8706 23.6758 109 -436742.7572 190.0199168 11.05797241 001101101111001111 HUECKEL 0.639 0.8575 17.6686 42 -436742.6493 189.8373115 11.16590404 001101111001101111 HUECKEL 0.6543 0.8643 19.6337 62 -436741.912 189.8988074 11.90322771 000101100110011011 MOEBIUS 0.9033 0.9667 -10.1787 100 -436742.0343 189.6540787 11.78086335 001101111001101111 HUECKEL 0.6208 0.8495 18.8117 414 -436741.4514 190.0330945 12.36381968 000010110011001111 MOEBIUS 0.9457 0.9857 -13.4046 11 -436741.8291 189.3484816 11.98605896 001101101101101111 HUECKEL 0.6336 0.8553 20.7080 268 -436740.6977 189.607643 13.11745859 001101101100111111 HUECKEL 0.6426 0.8581 17.8697 111 -436740.1562 189.6233307 13.65899929 001101111001111011 HUECKEL 0.6086 0.8447 18.8420
Berechnungen auf B3LYP/6-311+G** lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ 22 -437068.5501 183.2283814 0 001100110110011011 HUECKEL 0.7185 0.9196 89 -437062.5411 182.6504452 6.009030972 001100110011011011 HUECKEL 0.7114 0.9188 62 -437061.4247 183.3344305 7.125370373 000101100110011011 MOEBIUS 0.9035 0.9955 328 -437061.0112 183.5672366 7.538899133 000110110011001111 HUECKEL 0.692 0.9118 414 -437060.4872 183.6965035 8.062869566 000010110011001111 MOEBIUS 0.902 0.9964 2 -437061.2471 181.9269267 7.302955561 011011011011011011 HUECKEL 0.6701 0.9062 157 -437059.8164 182.8110876 8.733677221 000110110011011011 HUECKEL 0.6964 0.914 445 -437058.9944 183.1944959 9.555714666 001100110011001111 HUECKEL 0.6898 0.9108 93 -437058.3844 183.3796112 10.1656539 001101011001101111 MOEBIUS 0.8641 0.9842 109 -437057.8787 183.0407561 10.67142656 001101101111001111 HUECKEL 0.6634 0.9042 42 -437057.9439 182.902704 10.60616557 001101111001101111 HUECKEL 0.6697 0.9078 100 -437057.6045 182.8976839 10.94564821 001101111001101111 HUECKEL 0.6685 0.9077 545 -437056.6061 183.103507 11.94401582 001101101111011011 HUECKEL 0.672 0.9073 268 -437056.0187 182.6115396 12.53136472 001101101100111111 HUECKEL 0.6592 0.901 111 -437055.3799 182.5619663 13.17016939 001101111001111011 HUECKEL 0.6382 0.8943