C6F5-NiPorph · 2 Py SpinDensity: Unterschied zwischen den Versionen
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zurück: [[NiPorph • py SpinDensities]] | |||
{{:NiPorph • py SpinDensities}} | |||
=== 2:1 Komplex C6F5-NiPorph · 2 Py - PBE/DZP === | |||
====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_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> | |||
<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> | <jmol> | ||
<jmolApplet> | <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> | <script> | ||
set frank false; | 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> | </script> | ||
</jmolApplet> | </jmolApplet> | ||
</jmol> | </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> | |||
<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> | |||
</center> | |||
| | |||
<center> | |||
<jmol> | |||
<jmolMenu> | |||
<target>C6F5-NiPorph_py_2zu1_ruffle_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_ruffle_sd.cub" translucent | |||
isosurface sdm -0.002 color violet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_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_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub" translucent | |||
isosurface sdm -0.0002 color violet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_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_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub" translucent | |||
isosurface sdm -0.00002 color violet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_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_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> | |||
isosurface delete; | |||
</script> | |||
</item> | |||
<menuHeight>-1</menuHeight> | |||
</jmolMenu> | |||
</jmol> | |||
</center> | |||
|} |
Aktuelle Version vom 12. März 2010, 16:03 Uhr
zurück: NiPorph • py SpinDensities
Spin Densities
- C6F5-NiPorph · 2 Nitropy SpinDensity
- C6F5-NiPorph · 1 Py SpinDensity
- C6F5-NiPorph · 2 Py SpinDensity
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> <jmolMenu> <target>C6F5-NiPorph_py_2zu1_ruffle_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_ruffle_sd.cub" translucent isosurface sdm -0.002 color violet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_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_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub" translucent isosurface sdm -0.0002 color violet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_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_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub" translucent isosurface sdm -0.00002 color violet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_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_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> isosurface delete; </script> </item> <menuHeight>-1</menuHeight> </jmolMenu> </jmol> |