C6F5-NiPorph · 1 Py SpinDensity: Unterschied zwischen den Versionen

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{{:NiPorph • py SpinDensities}}


==== 1:1 Komplex ====
=== 1:1 Komplex C6F5-NiPorph · 1 Py - PBE/DZP ===
 
====Download Cube File: ====
[http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub C6F5-NiPorph_py_1zu1_sd.cub]
 
[http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub C6F5-NiPorph_py_1zu1_sd_ruffle.cub]
 
==== Choose Spin Density Isosurface ====
{|
| noruffle: HF rel = -4.99 kcal/mol
| ruffle: HF rel = -5.13 kcal/mol
|-
|
<jmol>
  <jmolApplet>
    <signed>true</signed>
    <size>500</size>
    <name>C6F5-NiPorph_py_1zu1_sd</name>
    <urlContents>http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_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;
      #isosurface sdp 0.000002 color darkviolet "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_1zu1_sd.cub";
    </script>
  </jmolApplet>
</jmol>
|
<jmol>
  <jmolApplet>
    <signed>true</signed>
    <size>500</size>
    <name>C6F5-NiPorph_py_1zu1_sd_ruffle</name>
    <urlContents>http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd_ruffle.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;
      #isosurface sdp 0.000002 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd_ruffle.cub";
      #isosurface sdm -0.000002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd_ruffle.cub";
    </script>
  </jmolApplet>
</jmol>
|-
|
<center>
<jmol>
  <jmolMenu>
  <target>C6F5-NiPorph_py_1zu1_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_1zu1_sd.cub" translucent
        isosurface sdm -0.002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_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_1zu1_sd.cub" translucent
        isosurface sdm -0.0002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_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_1zu1_sd.cub" translucent
        isosurface sdm -0.00002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_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_1zu1_sd.cub" translucent
        isosurface sdm -0.000002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_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_1zu1_sd_ruffle</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_1zu1_sd_ruffle.cub" translucent
        isosurface sdm -0.002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd_ruffle.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_1zu1_sd_ruffle.cub" translucent
        isosurface sdm -0.0002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd_ruffle.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_1zu1_sd_ruffle.cub" translucent
        isosurface sdm -0.00002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd_ruffle.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_1zu1_sd_ruffle.cub" translucent
        isosurface sdm -0.000002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd_ruffle.cub" translucent
    </script>
  </item>
  <item>
    <text>None</text>
    <checked>true</checked>
    <script>
        isosurface delete;
    </script>
  </item>
  <menuHeight>-1</menuHeight>
  </jmolMenu>
</jmol>
</center>
|}

Aktuelle Version vom 12. März 2010, 16:06 Uhr

zurück: NiPorph • py SpinDensities

Spin Densities


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

Download Cube File:

C6F5-NiPorph_py_1zu1_sd.cub

C6F5-NiPorph_py_1zu1_sd_ruffle.cub

Choose Spin Density Isosurface

noruffle: HF rel = -4.99 kcal/mol ruffle: HF rel = -5.13 kcal/mol

<jmol> 

 <jmolApplet>
   <signed>true</signed>
   <size>500</size>
   <name>C6F5-NiPorph_py_1zu1_sd</name>
   <urlContents>http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_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;
      #isosurface sdp 0.000002 color darkviolet "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_1zu1_sd.cub";
   </script>
 </jmolApplet>

</jmol>

<jmol> 

 <jmolApplet>
   <signed>true</signed>
   <size>500</size>
   <name>C6F5-NiPorph_py_1zu1_sd_ruffle</name>
   <urlContents>http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd_ruffle.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;
      #isosurface sdp 0.000002 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd_ruffle.cub";
      #isosurface sdm -0.000002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd_ruffle.cub";
   </script>
 </jmolApplet>

</jmol>

<jmol> 

 <jmolMenu>
 <target>C6F5-NiPorph_py_1zu1_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_1zu1_sd.cub" translucent
       isosurface sdm -0.002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_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_1zu1_sd.cub" translucent
       isosurface sdm -0.0002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_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_1zu1_sd.cub" translucent
       isosurface sdm -0.00002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_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_1zu1_sd.cub" translucent
       isosurface sdm -0.000002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_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_1zu1_sd_ruffle</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_1zu1_sd_ruffle.cub" translucent
       isosurface sdm -0.002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd_ruffle.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_1zu1_sd_ruffle.cub" translucent
       isosurface sdm -0.0002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd_ruffle.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_1zu1_sd_ruffle.cub" translucent
       isosurface sdm -0.00002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd_ruffle.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_1zu1_sd_ruffle.cub" translucent
       isosurface sdm -0.000002 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd_ruffle.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_·_1_Py_SpinDensity&oldid=6008“