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

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K (Der Seiteninhalt wurde durch einen anderen Text ersetzt: „ == 2:1 == ===coplanar=== [http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub C6F5-NiPorph_py_2zu…“)
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zurück: [[NiPorph • py SpinDensities]]
{{:NiPorph • py SpinDensities}}


== 2:1 ==
=== 2:1 Komplex C6F5-NiPorph · 2 Py - PBE/DZP ===
===coplanar===
 
====Download Cube File: ====


[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_coplanar_sd.cub C6F5-NiPorph_py_2zu1_coplanar_sd.cub]


[[Datei:C6F5-NiPorph_py_2zu1_coplanar_sd.png | 600px]]
[http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub C6F5-NiPorph_py_2zu1_orthogonal_sd.cub]


===orthogonal===
[http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub C6F5-NiPorph_py_2zu1_ruffle_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]
==== Choose Spin Density Isosurface ====
{|
| coplanar: HF rel =
| orthogonal: HF rel =
| ruffle: HF rel =
|-
|
<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 41.95; rotate y 94.86; rotate z -89.61;
    </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 127.6; rotate y 89.49; rotate z -90.03;
    </script>
  </jmolApplet>
</jmol>
|
<jmol>
  <jmolApplet>
    <signed>true</signed>
    <size>500</size>
    <name>C6F5-NiPorph_py_2zu1_ruffle_sd.cub</name>
    <urlContents>http://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 127.6; rotate y 89.49; rotate z -90.03;
    </script>
  </jmolApplet>
</jmol>


[[Datei:C6F5-NiPorph_py_2zu1_orthogonal_sd.png | 600px]]
|-
|
<center>
<jmol>
  <jmolMenu>
  <target>C6F5-NiPorph_py_2zu1_coplanar_sd.cub</target>
  <item>
    <text>0.004</text>
    <script>
        isosurface sdp 0.004 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub" translucent
        isosurface sdm -0.004 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub" translucent
    </script>
  </item>
  <item>
    <text>0.0004</text>
    <script>
        isosurface sdp 0.0004 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub" translucent
        isosurface sdm -0.0004 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub" translucent
    </script>
  </item>
  <item>
    <text>0.00004</text>
    <script>
        isosurface sdp 0.00004 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub" translucent
        isosurface sdm -0.00004 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub" translucent
    </script>
  </item>
  <item>
    <text>0.000004</text>
    <script>
        isosurface sdp 0.000004 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub" translucent
        isosurface sdm -0.000004 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>
    <text>0.004</text>
    <script>
        isosurface sdp 0.004 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub" translucent
        isosurface sdm -0.004 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub" translucent
    </script>
  </item>
  <item>
    <text>0.0004</text>
    <script>
        isosurface sdp 0.0004 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub" translucent
        isosurface sdm -0.0004 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub" translucent
    </script>
  </item>
  <item>
    <text>0.00004</text>
    <script>
        isosurface sdp 0.00004 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub" translucent
        isosurface sdm -0.00004 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub" translucent
    </script>
  </item>
  <item>
    <text>0.000004</text>
    <script>
        isosurface sdp 0.000004 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub" translucent
        isosurface sdm -0.000004 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>
</center>
|
<center>
<jmol>
  <jmolMenu>
  <target>C6F5-NiPorph_py_2zu1_ruffle_sd</target>
  <item>
    <text>0.004</text>
    <script>
        isosurface sdp 0.004 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub" translucent
        isosurface sdm -0.004 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub" translucent
    </script>
  </item>
  <item>
    <text>0.0004</text>
    <script>
        isosurface sdp 0.0004 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub" translucent
        isosurface sdm -0.0004 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub" translucent
    </script>
  </item>
  <item>
    <text>0.00004</text>
    <script>
        isosurface sdp 0.00004 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub" translucent
        isosurface sdm -0.00004 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub" translucent
    </script>
  </item>
  <item>
    <text>0.000004</text>
    <script>
        isosurface sdp 0.000004 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub" translucent
        isosurface sdm -0.000004 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>
        isosurface delete;
    </script>
  </item>
  <menuHeight>-1</menuHeight>
  </jmolMenu>
</jmol>
</center>
|}

Version vom 12. März 2010, 15:46 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 = orthogonal: HF rel = ruffle: HF rel =

<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 41.95; rotate y 94.86; rotate z -89.61;
   </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 127.6; rotate y 89.49; rotate z -90.03;
   </script>
 </jmolApplet>

</jmol>

<jmol> 

 <jmolApplet>
   <signed>true</signed>
   <size>500</size>
   <name>C6F5-NiPorph_py_2zu1_ruffle_sd.cub</name>
   <urlContents>http://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 127.6; rotate y 89.49; rotate z -90.03;
   </script>
 </jmolApplet>

</jmol>

<jmol> 

 <jmolMenu>
 <target>C6F5-NiPorph_py_2zu1_coplanar_sd.cub</target>
 <item>
    <text>0.004</text>
    <script>
       isosurface sdp 0.004 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub" translucent
       isosurface sdm -0.004 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub" translucent
    </script>
 </item>
 <item>
    <text>0.0004</text>
    <script>
       isosurface sdp 0.0004 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub" translucent
       isosurface sdm -0.0004 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub" translucent
    </script>
 </item>
 <item>
    <text>0.00004</text>
    <script>
       isosurface sdp 0.00004 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub" translucent
       isosurface sdm -0.00004 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub" translucent
    </script>
 </item>
 <item>
    <text>0.000004</text>
    <script>
       isosurface sdp 0.000004 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub" translucent
       isosurface sdm -0.000004 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>0.004</text>
    <script>
       isosurface sdp 0.004 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub" translucent
       isosurface sdm -0.004 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub" translucent
    </script>
 </item>
 <item>
    <text>0.0004</text>
    <script>
       isosurface sdp 0.0004 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub" translucent
       isosurface sdm -0.0004 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub" translucent
    </script>
 </item>
 <item>
    <text>0.00004</text>
    <script>
       isosurface sdp 0.00004 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub" translucent
       isosurface sdm -0.00004 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub" translucent
    </script>
 </item>
 <item>
    <text>0.000004</text>
    <script>
       isosurface sdp 0.000004 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_orthogonal_sd.cub" translucent
       isosurface sdm -0.000004 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> 

 <jmolMenu>
 <target>C6F5-NiPorph_py_2zu1_ruffle_sd</target>
 <item>
    <text>0.004</text>
    <script>
       isosurface sdp 0.004 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub" translucent
       isosurface sdm -0.004 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub" translucent
    </script>
 </item>
 <item>
    <text>0.0004</text>
    <script>
       isosurface sdp 0.0004 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub" translucent
       isosurface sdm -0.0004 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub" translucent
    </script>
 </item>
 <item>
    <text>0.00004</text>
    <script>
       isosurface sdp 0.00004 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub" translucent
       isosurface sdm -0.00004 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub" translucent
    </script>
 </item>
 <item>
    <text>0.000004</text>
    <script>
       isosurface sdp 0.000004 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub" translucent
       isosurface sdm -0.000004 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>
       isosurface delete;
    </script>
 </item>
 <menuHeight>-1</menuHeight>
 </jmolMenu>

</jmol>

Abgerufen von „http:///mediawiki/index.php?title=C6F5-NiPorph_·_2_Py_SpinDensity&oldid=6004“