Polyzyklen der 14-Annulenkationen: Unterschied zwischen den Versionen
Zur Navigation springen
Zur Suche springen
Emucke (Diskussion | Beiträge) Keine Bearbeitungszusammenfassung |
Emucke (Diskussion | Beiträge) Keine Bearbeitungszusammenfassung |
||
| Zeile 5: | Zeile 5: | ||
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 | ||
15 -338801.3568 152.9598332 0 00010001100011 MOEBIUS 0.9941 0.9957 16.0762 | '''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 | '''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 | '''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 | '''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 | ||
1006 -338793.3172 152.9366153 8.039651714 00101100110011 MOEBIUS 0.8799 0.9451 11.3239 | '''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 | '''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 | '''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 | '''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 | '''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 | '''57''' -338790.7632 152.4691208 10.59361538 00110110011011 HUECKEL 0.555 0.7986 -4.4098 | ||
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 | |||
lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ | |||
'''15''' -339293.0871 151.9087548 0 00010001100011 MOEBIUS 0.9786 0.9938 | |||
'''43''' -339290.3449 152.2344322 2.742216515 00011110001111 HUECKEL 0.6756 0.8614 | |||
'''236''' -339290.6166 151.8202759 2.470504901 00001000110011 MOEBIUS 0.9705 0.9904 | |||
'''2078''' -339290.2118 152.0988902 2.875248529 00110110011011 HUECKEL 0.6153 0.8376 | |||
'''470''' -339289.3873 151.4776558 3.699796012 00011001100111 MOEBIUS 0.9583 0.9855 | |||
'''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 | |||
Version vom 18. Juni 2009, 13:31 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 15 -339293.0871 151.9087548 0 00010001100011 MOEBIUS 0.9786 0.9938 43 -339290.3449 152.2344322 2.742216515 00011110001111 HUECKEL 0.6756 0.8614 236 -339290.6166 151.8202759 2.470504901 00001000110011 MOEBIUS 0.9705 0.9904 2078 -339290.2118 152.0988902 2.875248529 00110110011011 HUECKEL 0.6153 0.8376 470 -339289.3873 151.4776558 3.699796012 00011001100111 MOEBIUS 0.9583 0.9855 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