C6F5-NiPorph · 1 Py SpinDensity

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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 0.000004 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
      #isosurface sdm -0.000004 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 0.000004 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd_ruffle.cub";
      #isosurface sdm -0.000004 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>0.005</text>
    <script>
       isosurface sdp 0.004 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
       isosurface sdm -0.004 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
    </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_1zu1_sd.cub";
       isosurface sdm -0.0004 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
    </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_1zu1_sd.cub";
       isosurface sdm -0.00004 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
    </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_1zu1_sd.cub";
       isosurface sdm -0.000004 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
    </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>0.004</text>
    <script>
       isosurface sdp 0.004 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
       isosurface sdm -0.004 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
    </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_1zu1_sd.cub";
       isosurface sdm -0.0004 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
    </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_1zu1_sd.cub";
       isosurface sdm -0.00004 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
    </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_1zu1_sd.cub";
       isosurface sdm -0.000004 color violet    "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub";
    </script>
 </item>
 <item>
    <text>None</text>
    <checked>true</checked>
    <script>
       isosurface delete;
    </script>
 </item>
 <menuHeight>-1</menuHeight>
 </jmolMenu>

</jmol>

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