Dichtefunktionalberechnungen der 14-Annulendianion: Unterschied zwischen den Versionen
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Berechnungen auf KMLYP/6-311+G** | |||
lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ | |||
15 -339199.7846 148.326303 0 00011000110011 HUECKEL 0.7071 0.8726 | |||
236 -339197.1515 147.7985676 2.633029862 00001000110011 MOEBIUS 0.9656 0.9864 | |||
470 -339196.8277 147.5394061 2.956824764 00011001100111 MOEBIUS 0.8577 0.9393 | |||
2078 -339195.8946 147.8481408 3.889931391 00110110011011 HUECKEL 0.6637 0.8572 | |||
1128 -339195.4228 148.2428443 4.361818535 00001000011011 MOEBIUS 0.9807 0.9938 | |||
3299 -339195.5909 147.8845364 4.193645989 00110011001111 HUECKEL 0.6379 0.8454 | |||
57 -339195.5765 147.7558969 4.208078707 00110110011011 HUECKEL 0.6545 0.8536 | |||
667 -339195.7798 147.3392306 4.004765629 00011011000111 MOEBIUS 0.9501 0.9806 | |||
1151 -339195.6273 147.4559474 4.157250438 00110110011011 HUECKEL 0.5681 0.8163 | |||
1 -339194.9998 147.6021571 4.784759938 00110110011011 HUECKEL 0.7053 0.8761 | |||
767 -339194.1985 147.4810477 5.586089569 00101100110011 MOEBIUS 0.8366 0.9311 | |||
127 -339193.7354 147.8186479 6.04919158 00110011011011 HUECKEL 0.6387 0.8467 | |||
3471 -339193.7962 147.7151088 5.988323159 00010100110011 HUECKEL 0.6696 0.8585 | |||
339 -339194.2688 147.2043161 5.515808505 00010001100011 MOEBIUS 0.9613 0.9839 | |||
1058 -339193.2742 147.759662 6.510411063 00001001100011 MOEBIUS 0.9525 0.9808 | |||
951 -339193.1116 147.4860678 6.672936023 00010110011011 MOEBIUS 0.8633 0.9427 | |||
2432 -339192.8989 147.4829303 6.885661744 00110011011011 HUECKEL 0.6287 0.8431 | |||
Berechnungen auf BH&HLYP/6-311+G** | Berechnungen auf 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 | ||
15 -339650.6458 146.8786386 0 00011000110011 HUECKEL 0.642 0.8696 | 15 -339650.6458 146.8786386 0 00011000110011 HUECKEL 0.642 0.8696 16.9525 | ||
236 -339647.4743 146.3691009 3.171433013 00001000110011 MOEBIUS 0.9187 0.9851 | 236 -339647.4743 146.3691009 3.171433013 00001000110011 MOEBIUS 0.9187 0.9851 -12.8792 | ||
470 -339647.5578 146.1532376 3.087974249 00011001100111 MOEBIUS 0.7952 0.9352 | 470 -339647.5578 146.1532376 3.087974249 00011001100111 MOEBIUS 0.7952 0.9352 -16.3464 | ||
2078 -339645.9256 146.4299693 4.720126459 00110110011011 HUECKEL 0.5783 0.8513 | 2078 -339645.9256 146.4299693 4.720126459 00110110011011 HUECKEL 0.5783 0.8513 16.32021 | ||
3299 -339645.8441 146.3923188 4.801702694 00110011001111 HUECKEL 0.5528 0.8394 | 3299 -339645.8441 146.3923188 4.801702694 00110011001111 HUECKEL 0.5528 0.8394 | ||
1151 -339645.9827 146.0691514 4.663023094 00110110011011 HUECKEL 0.4682 0.8072 | 1151 -339645.9827 146.0691514 4.663023094 00110110011011 HUECKEL 0.4682 0.8072 | ||
| Zeile 49: | Zeile 75: | ||
3471 -339887.2608 141.0635081 10.91490024 00000100110011 MOEBIUS 0.7874 0.9742 | 3471 -339887.2608 141.0635081 10.91490024 00000100110011 MOEBIUS 0.7874 0.9742 | ||
3299 -339883.315 140.9041207 14.86067998 00010011001111 MOEBIUS 0.8126 0.9871 | 3299 -339883.315 140.9041207 14.86067998 00010011001111 MOEBIUS 0.8126 0.9871 | ||
B2PLYP/6-31G* | |||
15 -339506.0951 4.781326205 | |||
236 -339510.8764 0 | |||
Aktuelle Version vom 26. August 2009, 08:27 Uhr
Berechnungen auf KMLYP/6-311+G**
lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ 15 -339199.7846 148.326303 0 00011000110011 HUECKEL 0.7071 0.8726 236 -339197.1515 147.7985676 2.633029862 00001000110011 MOEBIUS 0.9656 0.9864 470 -339196.8277 147.5394061 2.956824764 00011001100111 MOEBIUS 0.8577 0.9393 2078 -339195.8946 147.8481408 3.889931391 00110110011011 HUECKEL 0.6637 0.8572 1128 -339195.4228 148.2428443 4.361818535 00001000011011 MOEBIUS 0.9807 0.9938 3299 -339195.5909 147.8845364 4.193645989 00110011001111 HUECKEL 0.6379 0.8454 57 -339195.5765 147.7558969 4.208078707 00110110011011 HUECKEL 0.6545 0.8536 667 -339195.7798 147.3392306 4.004765629 00011011000111 MOEBIUS 0.9501 0.9806 1151 -339195.6273 147.4559474 4.157250438 00110110011011 HUECKEL 0.5681 0.8163 1 -339194.9998 147.6021571 4.784759938 00110110011011 HUECKEL 0.7053 0.8761 767 -339194.1985 147.4810477 5.586089569 00101100110011 MOEBIUS 0.8366 0.9311 127 -339193.7354 147.8186479 6.04919158 00110011011011 HUECKEL 0.6387 0.8467 3471 -339193.7962 147.7151088 5.988323159 00010100110011 HUECKEL 0.6696 0.8585 339 -339194.2688 147.2043161 5.515808505 00010001100011 MOEBIUS 0.9613 0.9839 1058 -339193.2742 147.759662 6.510411063 00001001100011 MOEBIUS 0.9525 0.9808 951 -339193.1116 147.4860678 6.672936023 00010110011011 MOEBIUS 0.8633 0.9427 2432 -339192.8989 147.4829303 6.885661744 00110011011011 HUECKEL 0.6287 0.8431
Berechnungen auf BH&HLYP/6-311+G** lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ NICS 15 -339650.6458 146.8786386 0 00011000110011 HUECKEL 0.642 0.8696 16.9525 236 -339647.4743 146.3691009 3.171433013 00001000110011 MOEBIUS 0.9187 0.9851 -12.8792 470 -339647.5578 146.1532376 3.087974249 00011001100111 MOEBIUS 0.7952 0.9352 -16.3464 2078 -339645.9256 146.4299693 4.720126459 00110110011011 HUECKEL 0.5783 0.8513 16.32021 3299 -339645.8441 146.3923188 4.801702694 00110011001111 HUECKEL 0.5528 0.8394 1151 -339645.9827 146.0691514 4.663023094 00110110011011 HUECKEL 0.4682 0.8072 667 -339646.102 145.9367469 4.543796289 00011011000111 MOEBIUS 0.8963 0.9792 57 -339645.4274 146.3515306 5.218369002 00110110011011 HUECKEL 0.5688 0.8486 1128 -339645.0076 146.7619219 5.638172858 00001000011011 MOEBIUS 0.9324 0.9931 1 -339645.1732 146.1921432 5.47251035 00110110011011 HUECKEL 0.6262 0.8725 339 -339645.3019 145.881526 5.343870902 00010001100011 MOEBIUS 0.9025 0.9767 767 -339644.8193 146.1469626 5.826425707 00101100110011 MOEBIUS 0.7973 0.9388 3471 -339643.8097 146.4161641 6.836088493 00010100110011 HUECKEL 0.5622 0.8407 1058 -339643.8611 146.2944273 6.784632714 00001001100011 MOEBIUS 0.9036 0.9796 127 -339643.6697 146.3822786 6.976023111 00110011011011 HUECKEL 0.5476 0.8398 758 -339643.8693 145.9304718 6.77647509 00011001110011 MOEBIUS 0.7182 0.9023 951 -339643.3058 146.110567 7.339978622 00010110011011 MOEBIUS 0.7953 0.9378 2432 -339643.3321 145.9951053 7.313623222 00110011011011 HUECKEL 0.5528 0.8431 209 -339642.0859 146.4776601 8.559857089 00010100011011 HUECKEL 0.6031 0.8571
Berechnungen auf B3LYP/6-311+G**
lognumber E(kcal/mol) ZPE Erel(kcal/mol) CANE string Moebiusity HOMA AJ 15 -339898.1757 141.3396123 0 00011000110011 HUECKEL 0.6216 0.9041 236 -339898.1349 141.224778 0.040788117 00001000110011 MOEBIUS 0.8401 0.9906 470 -339898.1612 140.8639601 0.014432718 00011001100111 MOEBIUS 0.8085 0.982 667 -339897.3737 140.8652151 0.801957141 00011011000111 MOEBIUS 0.823 0.9895 339 -339896.4889 140.8790203 1.686745536 00010001100011 MOEBIUS 0.848 0.991 1128 -339895.5433 141.5460629 2.632402352 00001000011011 MOEBIUS 0.8357 0.9922 767 -339895.7754 140.9047482 2.400223838 00101100110011 MOEBIUS 0.8289 0.9918 1058 -339894.8342 141.1030412 3.341488087 00001001100011 MOEBIUS 0.8394 0.9913 951 -339894.105 140.9662441 4.070654126 00010110011011 MOEBIUS 0.8044 0.9826 758 -339894.265 140.5991511 3.910639204 00011001110011 MOEBIUS 0.7612 0.9622 2078 -339893.8157 140.9725192 4.359936006 00110110011011 HUECKEL 0.5811 0.8991 1 -339893.6915 140.7742262 4.484182887 00110110011011 HUECKEL 0.6126 0.9116 57 -339893.2654 140.8702352 4.910261838 00110110011011 HUECKEL 0.5668 0.8959 127 -339891.5328 140.7710887 6.642815567 00110011011011 HUECKEL 0.5804 0.8992 1151 -339890.8897 140.597896 7.286012804 00110110011111 MOEBIUS 0.6549 0.9284 209 -339889.543 140.9442813 8.632648191 00010100011011 HUECKEL 0.5948 0.8985 3471 -339887.2608 141.0635081 10.91490024 00000100110011 MOEBIUS 0.7874 0.9742 3299 -339883.315 140.9041207 14.86067998 00010011001111 MOEBIUS 0.8126 0.9871
B2PLYP/6-31G* 15 -339506.0951 4.781326205 236 -339510.8764 0