Rainers neue triple twist Kandidaten: Unterschied zwischen den Versionen

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| align="center" style="background:#f0f0f0;"|'''max(Tw)[deg]'''
| align="center" style="background:#f0f0f0;"|'''max(Tw)[deg]'''
|-
|-
| Stiff_stilbene_tris_diyne_NICS.xyz||30||000001000100000100010000010001||6||2.72084||3.27916||26.7568||22.0717||68.7446
| Stiff_stilbene_tris_diyne_NICS.xyz||18||000001000001000001||3||2.87243||0.127573||20.2269||5.30321||28.1956
|-
|-
| Stiff_stilbene_tris_monoyne_NICS.xyz||24||000001110000011100000111||3||2.12821||0.871791||12.9182||8.32081||31.0156
| Stiff_stilbene_tris_monoyne_NICS.xyz||18||000001000001000001||3||2.11409||0.88591||13.4307||9.87524||31.0156
|-
|-
| Stiff_thiophen_tris_diyne_NICS.xyz||30||000001000100000100010000010001||6||2.68857||3.31143||26.2929||29.1112||82.1897
| Stiff_thiophen_tris_diyne_NICS.xyz||18||000001000001000001||3||2.75316||0.246841||17.4114||4.4824||23.6146
|-
|-
| Stiff_thiophen_tris_monoyne_NICS.xyz||24||000001110000011100000111||3||2.19709||0.802914||31.5046||27.7818||89.4079
| Stiff_thiophen_tris_monoyne_NICS.xyz||18||000001000001000001||3||2.14581||0.854193||13.8089||8.0555||25.099
|}
|}


Version vom 7. August 2009, 14:40 Uhr

Anewwrithm Werte

Filename Rsize CANE Lk[Pi] Wr[Pi] Tw[Pi] mean(Tw)[deg] RMSD(Tw)[deg] max(Tw)[deg]
Stiff_stilbene_tris_diyne_NICS.xyz 18 000001000001000001 3 2.87243 0.127573 20.2269 5.30321 28.1956
Stiff_stilbene_tris_monoyne_NICS.xyz 18 000001000001000001 3 2.11409 0.88591 13.4307 9.87524 31.0156
Stiff_thiophen_tris_diyne_NICS.xyz 18 000001000001000001 3 2.75316 0.246841 17.4114 4.4824 23.6146
Stiff_thiophen_tris_monoyne_NICS.xyz 18 000001000001000001 3 2.14581 0.854193 13.8089 8.0555 25.099

Strukturen & Downloads

<jmol> 
   <jmolApplet>
   <uploadedFileContents>Stiff_stilbene_tris_diyne_NICS.xyz</uploadedFileContents>
   <script>spacefill off; zoom 120;</script>
   </jmolApplet>
 </jmol>
 Datei:Stiff stilbene tris diyne NICS.xyz
<jmol> 
   <jmolApplet>
   <uploadedFileContents>Stiff_stilbene_tris_monoyne_NICS.xyz</uploadedFileContents>
   <script>spacefill off; zoom 120;</script>
   </jmolApplet>
 </jmol>
 Datei:Stiff stilbene tris monoyne NICS.xyz
<jmol> 
   <jmolApplet>
   <uploadedFileContents>Stiff_thiophen_tris_diyne_NICS.xyz</uploadedFileContents>
   <script>spacefill off; zoom 120;</script>
   </jmolApplet>
 </jmol>
 Datei:Stiff thiophen tris diyne NICS.xyz
<jmol> 
   <jmolApplet>
   <uploadedFileContents>Stiff_thiophen_tris_monoyne_NICS.xyz</uploadedFileContents>
   <script>spacefill off; zoom 120;</script>
   </jmolApplet>
 </jmol>
 Datei:Stiff thiophen tris monoyne NICS.xyz
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