Polyzyklen der 14-Annulenkationen: Unterschied zwischen den Versionen
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| (3 dazwischenliegende Versionen desselben Benutzers werden nicht angezeigt) | |||
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'''236''' -338798.6403 152.8274287 2.716488626 00001000110011 MOEBIUS 0.9799 0.9894 13.3351 | '''236''' -338798.6403 152.8274287 2.716488626 00001000110011 MOEBIUS 0.9799 0.9894 13.3351 | ||
'''2078''' -338797.5359 153.0395269 3.820905345 00110110011011 HUECKEL 0.6581 0.845 -13.8757 | '''2078''' -338797.5359 153.0395269 3.820905345 00110110011011 HUECKEL 0.6581 0.845 -13.8757 | ||
'''470''' -338797.1086 152.5092814 4.248239315 00011001100111 MOEBIUS 0.9601 0.9807 15.4181 | |||
'''1''' -338796.6091 152.4904561 4.747736877 00110110011011 HUECKEL 0.6713 0.8509 -21.1762 | '''1''' -338796.6091 152.4904561 4.747736877 00110110011011 HUECKEL 0.6713 0.8509 -21.1762 | ||
'''71''' -338793.3624 152.9679908 7.99447103 00011011001111 HUECKEL 0.6803 0.8548 -10.2863 | '''71''' -338793.3624 152.9679908 7.99447103 00011011001111 HUECKEL 0.6803 0.8548 -10.2863 | ||
| Zeile 22: | Zeile 22: | ||
Berechnungen auf BH&HLYP/6-311+G** | Berechnungen auf BH&HLYP/6-311+G** | ||
E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ | 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 | lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ NICS | ||
'''15''' -339293.0871 151.9087548 0 00010001100011 MOEBIUS 0.9786 0.9938 | '''15''' -339293.0871 151.9087548 0 00010001100011 MOEBIUS 0.9786 0.9938 -15.6111 | ||
'''43''' -339290.3449 152.2344322 2.742216515 00011110001111 HUECKEL 0.6756 0.8614 | '''43''' -339290.3449 152.2344322 2.742216515 00011110001111 HUECKEL 0.6756 0.8614 0.3368 | ||
'''236''' -339290.6166 151.8202759 2.470504901 00001000110011 MOEBIUS 0.9705 0.9904 | '''236''' -339290.6166 151.8202759 2.470504901 00001000110011 MOEBIUS 0.9705 0.9904 -13.2633 | ||
'''2078''' -339290.2118 152.0988902 2.875248529 00110110011011 HUECKEL 0.6153 0.8376 | '''2078''' -339290.2118 152.0988902 2.875248529 00110110011011 HUECKEL 0.6153 0.8376 13.7689 | ||
'''470''' -339289.3873 151.4776558 3.699796012 00011001100111 MOEBIUS 0.9583 0.9855 | '''470''' -339289.3873 151.4776558 3.699796012 00011001100111 MOEBIUS 0.9583 0.9855 -15.3632 | ||
'''1''' -339289.103 151.5667621 3.984057815 00110110011011 HUECKEL 0.635 0.8464 | '''1''' -339289.103 151.5667621 3.984057815 00110110011011 HUECKEL 0.635 0.8464 | ||
'''71''' -339285.6316 152.023589 7.455440369 00011011001111 HUECKEL 0.6389 0.8468 | '''71''' -339285.6316 152.023589 7.455440369 00011011001111 HUECKEL 0.6389 0.8468 | ||
| Zeile 36: | Zeile 36: | ||
'''1058''' -339283.3387 151.9683682 9.748360082 00001001100011 MOEBIUS 0.8531 0.9394 | '''1058''' -339283.3387 151.9683682 9.748360082 00001001100011 MOEBIUS 0.8531 0.9394 | ||
'''57''' -339283.4253 151.6433183 9.661763771 00110110011011 HUECKEL 0.5099 0.7938 | '''57''' -339283.4253 151.6433183 9.661763771 00110110011011 HUECKEL 0.5099 0.7938 | ||
Berechnungen auf B3LYP | |||
lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ | |||
15 -339526.7101 147.0593614 0 00010001100011 MOEBIUS 0.9372 0.9958 | |||
236 -339524.6073 146.9721375 2.102784335 00001000110011 MOEBIUS 0.9418 0.9978 | |||
470 -339523.6805 146.5962594 3.029615866 00011001100111 MOEBIUS 0.9377 0.997 | |||
43 -339520.681 146.9871978 6.029111276 00011110001111 HUECKEL 0.7134 0.9037 | |||
2078 -339519.9638 146.7468616 6.746354635 00110110011011 HUECKEL 0.6638 0.8871 | |||
1006 -339519.1493 146.8648334 7.560861966 00101100110011 MOEBIUS 0.9024 0.9855 | |||
1 -339519.4442 146.2680719 7.2659325 00110110011011 HUECKEL 0.6729 0.891 | |||
758 -339517.8183 146.5040155 8.891809615 00011001110011 MOEBIUS 0.9283 0.9956 | |||
1058 -339517.3998 146.906249 9.310358452 00001001100011 MOEBIUS 0.9139 0.9884 | |||
1151 -339517.5002 146.5931218 9.209956932 00110110011111 MOEBIUS 0.8811 0.9775 | |||
951 -339517.1839 146.7669419 9.52622172 00010110011011 MOEBIUS 0.9074 0.9892 | |||
71 -339515.9151 146.734939 10.79504593 00011011001111 HUECKEL 0.6811 0.8928 | |||
1388 -339515.6296 146.9068766 11.08056275 00100110011011 MOEBIUS 0.8209 0.9532 | |||
155 -339515.1922 146.702936 11.51793687 00110011001111 HUECKEL 0.6663 0.8893 | |||
127 -339514.9857 146.6138296 11.7243875 00110011011011 HUECKEL 0.6176 0.869 | |||
57 -339513.3228 146.3634533 13.38728767 00110110011011 HUECKEL 0.5801 0.8553 | |||
B2PLYP/6-31G* | |||
43 -339193.9988 8.47 | |||
15 -339202.4695 0 | |||
SCS-MP2/SVP | |||
Aktuelle Version vom 25. August 2009, 09:47 Uhr
Berechnungen auf KMLYP/6-311+G**
lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ NICS 15 -338801.3568 152.9598332 0 00010001100011 MOEBIUS 0.9941 0.9957 16.0762 43 -338798.9397 153.1913842 2.417166594 00011110001111 HUECKEL 0.7152 0.8702 1.1628 236 -338798.6403 152.8274287 2.716488626 00001000110011 MOEBIUS 0.9799 0.9894 13.3351 2078 -338797.5359 153.0395269 3.820905345 00110110011011 HUECKEL 0.6581 0.845 -13.8757 470 -338797.1086 152.5092814 4.248239315 00011001100111 MOEBIUS 0.9601 0.9807 15.4181 1 -338796.6091 152.4904561 4.747736877 00110110011011 HUECKEL 0.6713 0.8509 -21.1762 71 -338793.3624 152.9679908 7.99447103 00011011001111 HUECKEL 0.6803 0.8548 -10.2863 1006 -338793.3172 152.9366153 8.039651714 00101100110011 MOEBIUS 0.8799 0.9451 11.3239 155 -338792.6708 153.0250942 8.685986499 00110011001111 HUECKEL 0.6664 0.8488 -14.133 127 -338792.5265 152.9297127 8.830313684 00110011011011 HUECKEL 0.6086 0.8226 -8.377 1388 -338791.3945 152.9987388 9.962340822 00100110011011 MOEBIUS 0.6987 0.8634 3.9942 1058 -338790.8391 152.9598332 10.51768673 00001001100011 MOEBIUS 0.8715 0.9409 10.8632 57 -338790.7632 152.4691208 10.59361538 00110110011011 HUECKEL 0.555 0.7986 -4.4098
Berechnungen auf BH&HLYP/6-311+G** 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 15 -339293.0871 151.9087548 0 00010001100011 MOEBIUS 0.9786 0.9938 -15.6111 43 -339290.3449 152.2344322 2.742216515 00011110001111 HUECKEL 0.6756 0.8614 0.3368 236 -339290.6166 151.8202759 2.470504901 00001000110011 MOEBIUS 0.9705 0.9904 -13.2633 2078 -339290.2118 152.0988902 2.875248529 00110110011011 HUECKEL 0.6153 0.8376 13.7689 470 -339289.3873 151.4776558 3.699796012 00011001100111 MOEBIUS 0.9583 0.9855 -15.3632 1 -339289.103 151.5667621 3.984057815 00110110011011 HUECKEL 0.635 0.8464 71 -339285.6316 152.023589 7.455440369 00011011001111 HUECKEL 0.6389 0.8468 1006 -339285.5896 151.9313451 7.497483506 00101100110011 MOEBIUS 0.8684 0.9476 155 -339285.3405 152.0731623 7.746604778 00110011001111 HUECKEL 0.6217 0.8411 127 -339285.3957 151.959583 7.691383942 00110011011011 HUECKEL 0.561 0.8147 1388 -339283.9192 152.0097838 9.167913795 00100110011011 MOEBIUS 0.6551 0.8554 1058 -339283.3387 151.9683682 9.748360082 00001001100011 MOEBIUS 0.8531 0.9394 57 -339283.4253 151.6433183 9.661763771 00110110011011 HUECKEL 0.5099 0.7938
Berechnungen auf B3LYP lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ 15 -339526.7101 147.0593614 0 00010001100011 MOEBIUS 0.9372 0.9958 236 -339524.6073 146.9721375 2.102784335 00001000110011 MOEBIUS 0.9418 0.9978 470 -339523.6805 146.5962594 3.029615866 00011001100111 MOEBIUS 0.9377 0.997 43 -339520.681 146.9871978 6.029111276 00011110001111 HUECKEL 0.7134 0.9037 2078 -339519.9638 146.7468616 6.746354635 00110110011011 HUECKEL 0.6638 0.8871 1006 -339519.1493 146.8648334 7.560861966 00101100110011 MOEBIUS 0.9024 0.9855 1 -339519.4442 146.2680719 7.2659325 00110110011011 HUECKEL 0.6729 0.891 758 -339517.8183 146.5040155 8.891809615 00011001110011 MOEBIUS 0.9283 0.9956 1058 -339517.3998 146.906249 9.310358452 00001001100011 MOEBIUS 0.9139 0.9884 1151 -339517.5002 146.5931218 9.209956932 00110110011111 MOEBIUS 0.8811 0.9775 951 -339517.1839 146.7669419 9.52622172 00010110011011 MOEBIUS 0.9074 0.9892 71 -339515.9151 146.734939 10.79504593 00011011001111 HUECKEL 0.6811 0.8928 1388 -339515.6296 146.9068766 11.08056275 00100110011011 MOEBIUS 0.8209 0.9532 155 -339515.1922 146.702936 11.51793687 00110011001111 HUECKEL 0.6663 0.8893 127 -339514.9857 146.6138296 11.7243875 00110011011011 HUECKEL 0.6176 0.869 57 -339513.3228 146.3634533 13.38728767 00110110011011 HUECKEL 0.5801 0.8553
B2PLYP/6-31G* 43 -339193.9988 8.47 15 -339202.4695 0
SCS-MP2/SVP