Quelltext der Seite C6F5-NiPorph · 2 Nitropy SpinDensity

zurück: [[NiPorph • py SpinDensities]]
{{:NiPorph • py SpinDensities}}

=== 2:1 Komplex C6F5-NiPorph · 2 Nitropy - PBE/DZP ===

====Download Cube File: ====

[http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_coplanar_sd.cub C6F5-NiPorph_Nitropy_2zu1_coplanar_sd.cub]

[http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_orthogonal_sd.cub C6F5-NiPorph_Nitropy_2zu1_orthogonal_sd.cub]

not yet:  [http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_ruffle_sd.cub C6F5-NiPorph_Nitropy_2zu1_ruffle_sd.cub]

==== Choose Spin Density Isosurface ====
{|
| coplanar: HF rel =  kcal/mol
| orthogonal: HF rel =  kcal/mol
| ruffle: HF rel =  kcal/mol
|-
|
<jmol>
  <jmolApplet>
    <signed>true</signed>
    <size>500</size>
    <name>C6F5-NiPorph_Nitropy_2zu1_coplanar_sd</name>
    <urlContents>http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_coplanar_sd.cub</urlContents>
    <script>
       set frank false;
       reset;center {0.0 0.0 -1.485949}; rotate z -136.01; rotate y 88.8; rotate z 89.9; zoom 100.0; translate x -0.4; translate y 8.6; set rotationRadius 11.07;
    </script>
  </jmolApplet>
</jmol>
|
<jmol>
  <jmolApplet>
    <signed>true</signed>
    <size>500</size>
    <name>C6F5-NiPorph_Nitropy_2zu1_orthogonal_sd</name>
    <urlContents>http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_orthogonal_sd.cub</urlContents>
    <script>
       set frank false;
       reset;center {0.0 0.0 -1.3375801}; rotate z -4.77; rotate y 43.96; rotate z -176.15; translate x 4.0; translate y -0.4; set rotationRadius 11.82;
    </script>
  </jmolApplet>
</jmol>
|
<jmol>
  <jmolApplet>
    <signed>true</signed>
    <size>500</size>
    <name>C6F5-NiPorph_Nitropy_2zu1_ruffle_sd</name>
    <urlContents>http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_ruffle_sd.cub</urlContents>
    <script>
       set frank false;
       reset;center {0.0 0.0 -1.3375801}; rotate z 134.71; rotate y 87.75; rotate z -89.19; translate x 1.2; translate y -5.4; set rotationRadius 11.02;
    </script>
  </jmolApplet>
</jmol>
|-
|
<center>
<jmol>
  <jmolMenu>
  <target>C6F5-NiPorph_Nitropy_2zu1_coplanar_sd</target>
  <item>
     <text>0.002</text>
     <script>
        isosurface sdp 0.002 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_coplanar_sd.cub" translucent
        isosurface sdm -0.002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_coplanar_sd.cub" translucent
     </script>
  </item>
  <item>
     <text>0.0002</text>
     <script>
        isosurface sdp 0.0002 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_coplanar_sd.cub" translucent
        isosurface sdm -0.0002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_coplanar_sd.cub" translucent
     </script>
  </item>
  <item>
     <text>0.00002</text>
     <script>
        isosurface sdp 0.00002 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_coplanar_sd.cub" translucent
        isosurface sdm -0.00002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_coplanar_sd.cub" translucent
     </script>
  </item>
  <item>
     <text>0.000002</text>
     <script>
        isosurface sdp 0.000002 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_coplanar_sd.cub" translucent
        isosurface sdm -0.000002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_coplanar_sd.cub" translucent
     </script>
  </item>
  <item>
     <text>None</text>
     <checked>true</checked>
     <script>
        isosurface delete;
     </script>
  </item>
  <menuHeight>-1</menuHeight>
  </jmolMenu>
</jmol>
</center>
|
<center>
<jmol>
  <jmolMenu>
  <target>C6F5-NiPorph_Nitropy_2zu1_orthogonal_sd</target>
  <item>
     <text>0.002</text>
     <script>
        isosurface sdp 0.002 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_orthogonal_sd.cub" translucent
        isosurface sdm -0.002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_orthogonal_sd.cub" translucent
     </script>
  </item>
  <item>
     <text>0.0002</text>
     <script>
        isosurface sdp 0.0002 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_orthogonal_sd.cub" translucent
        isosurface sdm -0.0002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_orthogonal_sd.cub" translucent
     </script>
  </item>
  <item>
     <text>0.00002</text>
     <script>
        isosurface sdp 0.00002 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_orthogonal_sd.cub" translucent
        isosurface sdm -0.00002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_orthogonal_sd.cub" translucent
     </script>
  </item>
  <item>
     <text>0.000002</text>
     <script>
        isosurface sdp 0.000002 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_orthogonal_sd.cub" translucent
        isosurface sdm -0.000002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_orthogonal_sd.cub" translucent
     </script>
  </item>
  <item>
     <text>None</text>
     <checked>true</checked>
     <script>
        isosurface delete;
     </script>
  </item>
  <menuHeight>-1</menuHeight>
  </jmolMenu>
</jmol>
</center>
|
<center>
<jmol>
  <jmolMenu>
  <target>C6F5-NiPorph_Nitropy_2zu1_ruffle_sd</target>
  <item>
     <text>0.002</text>
     <script>
        isosurface sdp 0.002 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_ruffle_sd.cub" translucent
        isosurface sdm -0.002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_ruffle_sd.cub" translucent
     </script>
  </item>
  <item>
     <text>0.0002</text>
     <script>
        isosurface sdp 0.0002 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_ruffle_sd.cub" translucent
        isosurface sdm -0.0002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_ruffle_sd.cub" translucent
     </script>
  </item>
  <item>
     <text>0.00002</text>
     <script>
        isosurface sdp 0.00002 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_ruffle_sd.cub" translucent
        isosurface sdm -0.00002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_ruffle_sd.cub" translucent
     </script>
  </item>
  <item>
     <text>0.000002</text>
     <script>
        isosurface sdp 0.000002 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_ruffle_sd.cub" translucent
        isosurface sdm -0.000002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_nitropy/C6F5-NiPorph_Nitropy_2zu1_ruffle_sd.cub" translucent
     </script>
  </item>
  <item>
     <text>None</text>
     <checked>true</checked>
     <script>
        isosurface delete;
     </script>
  </item>
  <menuHeight>-1</menuHeight>
  </jmolMenu>
</jmol>
</center>
|}