Alis Grundsystem
Zur Navigation springen
Zur Suche springen
TOP20 des Grundsystems auf KMLYP/6-31G
lognr E(kcal/mol) Erel Moebiusity Lk[Pi] Wr[Pi] Tw[Pi] CANE 536 -1158687.539 0 HUECKEL 0 -0.0480729 0.0480729 000101011101001101110101100101011101 1176 -1158687.46 0.0783 HUECKEL 0 0.0526438 -0.0526438 000101010101100101011101000101110101 527 -1158687.277 0.2617 HUECKEL 0 -0.131826 0.131826 000101011101000101111101100101110101 674 -1158687.251 0.2873 HUECKEL 0 -0.0434943 0.0434943 001010111010011010111011011011101011 176 -1158686.991 0.5479 MOEBIUS -1 0.0783054 -1.07831 000101110101101101011101101101111101 255 -1158686.933 0.6055 MOEBIUS 1 0.0900704 0.90993 001010111010011011111010011011111011 75 -1158686.913 0.6257 MOEBIUS -1 0.0323241 -1.03232 000101010101101101011101001101111101 386 -1158686.891 0.6478 MOEBIUS 1 0.155732 0.844268 000101110101001101110101001101111101 1 -1158686.64 0.899 MOEBIUS 1 0.0479715 0.952029 001011101011011011101011001011111011 1031 -1158685.485 2.0536 MOEBIUS -1 0.083227 -1.08323 000101111101000101111101101101111101 1051 -1158685.176 2.3627 MOEBIUS 1 -0.0814776 1.08148 000101010101101101111101001101011101 1118 -1158684.585 2.9534 MOEBIUS -1 -0.0161334 -0.983867 000101010101000101110101000101011101 1004 -1158684.547 2.9914 HUECKEL -2 -0.084873 -1.91513 001010111011011011101010011010111011 861 -1158684.475 3.0634 HUECKEL -2 -0.0244404 -1.97556 000101010101001101011101001101010101 48 -1158684.405 3.1333 MOEBIUS -3 -0.228321 -2.77168 001010111011001010111011001010111011 1102 -1158684.354 3.185 MOEBIUS -1 0.021281 -1.02128 001010111011011011101011011011101011 45 -1158684.342 3.1964 MOEBIUS -3 -0.224313 -2.77569 001010111011011011101010011011111011 952 -1158684.302 3.2362 HUECKEL -2 -0.021913 -1.97809 000101011101100101111101100101111101 644 -1158684.114 3.4245 HUECKEL 2 -0.0390457 2.03905 000101011101001101011101000101111101 1130 -1158683.771 3.7672 MOEBIUS -1 -0.0159208 -0.984079 000101011101001101010101001101110101
Tripletwist: 45 Linkingnr. 3
