C6F5-NiPorph · 2 Py SpinDensity: Unterschied zwischen den Versionen

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= Spin Density Plots =
zurück: [[NiPorph • py SpinDensities]]
== 1:1 ==
{{:NiPorph • py SpinDensities}}


[http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub C6F5-NiPorph_py_1zu1_sd.cub]
=== 2:1 Komplex C6F5-NiPorph · 2 Py - PBE/DZP ===
[http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub C6F5-NiPorph_py_1zu1_sd_ruffle.cub]


[[Datei:C6F5-NiPorph_py_1zu1_sd_ruffle.cub]]
====Download Cube File: ====
[[Datei:C6F5-NiPorph_py_1zu1_sd_ruffle.cub]]


[http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub C6F5-NiPorph_py_2zu1_coplanar_sd.cub]
[http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub C6F5-NiPorph_py_2zu1_orthogonal_sd.cub]
[http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub C6F5-NiPorph_py_2zu1_ruffle_sd.cub]
==== Choose Spin Density Isosurface ====
{|
| coplanar: HF rel = -18.66 kcal/mol
| orthogonal: HF rel = -18.82 kcal/mol
| ruffle: HF rel = -19.14 kcal/mol
|-
|
<jmol>
<jmol>
   <jmolApplet>
   <jmolApplet>
     <signed>true</signed>
     <signed>true</signed>
     <size>500</size>
     <size>500</size>
     <urlContents>http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub</urlContents>
    <name>C6F5-NiPorph_py_2zu1_coplanar_sd</name>
     <urlContents>http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub</urlContents>
     <script>
     <script>
       set frank false;
       set frank false;
       reset;center {0.0 0.0 -1.485949}; rotate z 41.95; rotate y 94.86; rotate z -89.61;
       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;
      #isosurface sdp 0.000008 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
      #isosurface sdm -0.000008 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
     </script>
     </script>
   </jmolApplet>
   </jmolApplet>
 
</jmol>
   <jmolRadioGroup>
|
<jmol>
   <jmolApplet>
    <signed>true</signed>
    <size>500</size>
    <name>C6F5-NiPorph_py_2zu1_orthogonal_sd</name>
    <urlContents>http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_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_py_2zu1_ruffle_sd</name>
    <urlContents>http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_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_py_2zu1_coplanar_sd</target>
  <item>
    <text>0.002</text>
    <script>
        isosurface sdp 0.002 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub" translucent
        isosurface sdm -0.002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_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_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub" translucent
        isosurface sdm -0.0002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_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_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub" translucent
        isosurface sdm -0.00002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_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_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub" translucent
        isosurface sdm -0.000002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_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_py_2zu1_orthogonal_sd</target>
   <item>
   <item>
     <text>0.008</text>
     <text>0.002</text>
     <script>
     <script>
         isosurface sdp 0.008 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
         isosurface sdp 0.002 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub" translucent
         isosurface sdm -0.008 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
         isosurface sdm -0.002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub" translucent
     </script>
     </script>
   </item>
   </item>
   <item>
   <item>
     <text>0.0008</text>
     <text>0.0002</text>
     <script>
     <script>
         isosurface sdp 0.0008 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
         isosurface sdp 0.0002 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub" translucent
         isosurface sdm -0.0008 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
         isosurface sdm -0.0002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub" translucent
     </script>
     </script>
   </item>
   </item>
   <item>
   <item>
     <text>0.00008</text>
     <text>0.00002</text>
     <script>
     <script>
         isosurface sdp 0.00008 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
         isosurface sdp 0.00002 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub" translucent
         isosurface sdm -0.00008 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
         isosurface sdm -0.00002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub" translucent
     </script>
     </script>
   </item>
   </item>
   <item>
   <item>
     <text>0.000008</text>
     <text>0.000002</text>
     <script>
     <script>
         isosurface sdp 0.000008 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
         isosurface sdp 0.000002 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub" translucent
         isosurface sdm -0.000008 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
         isosurface sdm -0.000002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub" translucent
     </script>
     </script>
   </item>
   </item>
Zeile 57: Zeile 142:
     </script>
     </script>
   </item>
   </item>
   </jmolRadioGroup>
   <menuHeight>-1</menuHeight>
 
   </jmolMenu>
   <jmolApplet>
</jmol>
    <signed>true</signed>
</center>
    <size>500</size>
|
    <urlContents>http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd_ruffle.cub</urlContents>
<center>
    <script>
<jmol>
      set frank false;
      reset;center {0.0 0.0 -1.3375801}; rotate z 127.6; rotate y 89.49; rotate z -90.03;
      #isosurface sdp 0.000008 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd_ruffle.cub";
      #isosurface sdm -0.000008 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd_ruffle.cub";
    </script>
  </jmolApplet>
   <jmolMenu>
   <jmolMenu>
  <target>C6F5-NiPorph_py_2zu1_ruffle_sd</target>
   <item>
   <item>
     <text>0.008</text>
     <text>0.002</text>
     <script>
     <script>
         isosurface sdp 0.008 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
         isosurface sdp 0.002 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub" translucent
         isosurface sdm -0.008 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
         isosurface sdm -0.002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub" translucent
     </script>
     </script>
   </item>
   </item>
   <item>
   <item>
     <text>0.0008</text>
     <text>0.0002</text>
     <script>
     <script>
         isosurface sdp 0.0008 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
         isosurface sdp 0.0002 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub" translucent
         isosurface sdm -0.0008 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
         isosurface sdm -0.0002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub" translucent
     </script>
     </script>
   </item>
   </item>
   <item>
   <item>
     <text>0.00008</text>
     <text>0.00002</text>
     <script>
     <script>
         isosurface sdp 0.00008 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
         isosurface sdp 0.00002 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub" translucent
         isosurface sdm -0.00008 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
         isosurface sdm -0.00002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub" translucent
     </script>
     </script>
   </item>
   </item>
   <item>
   <item>
     <text>0.000008</text>
     <text>0.000002</text>
    <script>
        isosurface sdp 0.000002 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub" translucent
        isosurface sdm -0.000002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub" translucent
    </script>
  </item>
  <item>
    <text>None</text>
    <checked>true</checked>
     <script>
     <script>
         isosurface sdp 0.000008 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
         isosurface delete;
        isosurface sdm -0.000008 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
     </script>
     </script>
   </item>
   </item>
Zeile 102: Zeile 189:
   </jmolMenu>
   </jmolMenu>
</jmol>
</jmol>
 
</center>
== 2:1 ==
|}
===coplanar===
 
[http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub C6F5-NiPorph_py_2zu1_coplanar_sd.cub]
 
[[Datei:C6F5-NiPorph_py_2zu1_coplanar_sd.png | 600px]]
 
===orthogonal===
 
[http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub C6F5-NiPorph_py_2zu1_orthogonal_sd.cub]
 
[[Datei:C6F5-NiPorph_py_2zu1_orthogonal_sd.png | 600px]]

Aktuelle Version vom 12. März 2010, 16:03 Uhr

zurück: NiPorph • py SpinDensities

Spin Densities


2:1 Komplex C6F5-NiPorph · 2 Py - PBE/DZP

Download Cube File:

C6F5-NiPorph_py_2zu1_coplanar_sd.cub

C6F5-NiPorph_py_2zu1_orthogonal_sd.cub

C6F5-NiPorph_py_2zu1_ruffle_sd.cub

Choose Spin Density Isosurface

coplanar: HF rel = -18.66 kcal/mol orthogonal: HF rel = -18.82 kcal/mol ruffle: HF rel = -19.14 kcal/mol

<jmol> 

 <jmolApplet>
   <signed>true</signed>
   <size>500</size>
   <name>C6F5-NiPorph_py_2zu1_coplanar_sd</name>
   <urlContents>http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_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_py_2zu1_orthogonal_sd</name>
   <urlContents>http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_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_py_2zu1_ruffle_sd</name>
   <urlContents>http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_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>

<jmol> 

 <jmolMenu>
 <target>C6F5-NiPorph_py_2zu1_coplanar_sd</target>
 <item>
    <text>0.002</text>
    <script>
       isosurface sdp 0.002 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub" translucent
       isosurface sdm -0.002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_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_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub" translucent
       isosurface sdm -0.0002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_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_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub" translucent
       isosurface sdm -0.00002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_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_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub" translucent
       isosurface sdm -0.000002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub" translucent
    </script>
 </item>
 <item>
    <text>None</text>
    <checked>true</checked>
    <script>
       isosurface delete;
    </script>
 </item>
 <menuHeight>-1</menuHeight>
 </jmolMenu>

</jmol>

<jmol> 

 <jmolMenu>
 <target>C6F5-NiPorph_py_2zu1_orthogonal_sd</target>
 <item>
    <text>0.002</text>
    <script>
       isosurface sdp 0.002 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub" translucent
       isosurface sdm -0.002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_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_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub" translucent
       isosurface sdm -0.0002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_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_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub" translucent
       isosurface sdm -0.00002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_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_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub" translucent
       isosurface sdm -0.000002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub" translucent
    </script>
 </item>
 <item>
    <text>None</text>
    <checked>true</checked>
    <script>
       isosurface delete;
    </script>
 </item>
 <menuHeight>-1</menuHeight>
 </jmolMenu>

</jmol>

<jmol> 

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