C6F5-NiPorph · 2 Py SpinDensity: Unterschied zwischen den Versionen
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==== Choose Spin Density Isosurface ==== | ==== Choose Spin Density Isosurface ==== | ||
{| | {| | ||
| coplanar: HF rel = | | coplanar: HF rel = -18.66 kcal/mol | ||
| orthogonal: HF rel = | | orthogonal: HF rel = -18.82 kcal/mol | ||
| ruffle: HF rel = | | ruffle: HF rel = -19.14 kcal/mol | ||
|- | |- | ||
| | | | ||
| Zeile 27: | Zeile 27: | ||
<script> | <script> | ||
set frank false; | set frank false; | ||
reset;center {0.0 0.0 -1.485949}; rotate z | 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> | </script> | ||
</jmolApplet> | </jmolApplet> | ||
| Zeile 40: | Zeile 40: | ||
<script> | <script> | ||
set frank false; | set frank false; | ||
reset;center {0.0 0.0 -1.3375801}; rotate z | 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> | ||
| Zeile 49: | Zeile 49: | ||
<signed>true</signed> | <signed>true</signed> | ||
<size>500</size> | <size>500</size> | ||
<name>C6F5-NiPorph_py_2zu1_ruffle_sd | <name>C6F5-NiPorph_py_2zu1_ruffle_sd</name> | ||
<urlContents> | <urlContents>http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub</urlContents> | ||
<script> | <script> | ||
set frank false; | set frank false; | ||
reset;center {0.0 0.0 -1.3375801}; rotate z | 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> | </script> | ||
</jmolApplet> | </jmolApplet> | ||
</jmol> | </jmol> | ||
|- | |- | ||
| | | | ||
| Zeile 63: | Zeile 62: | ||
<jmol> | <jmol> | ||
<jmolMenu> | <jmolMenu> | ||
<target>C6F5-NiPorph_py_2zu1_coplanar_sd | <target>C6F5-NiPorph_py_2zu1_coplanar_sd</target> | ||
<item> | <item> | ||
<text>0. | <text>0.002</text> | ||
<script> | <script> | ||
isosurface sdp 0. | 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. | isosurface sdm -0.002 color violet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub" translucent | ||
</script> | </script> | ||
</item> | </item> | ||
<item> | <item> | ||
<text>0. | <text>0.0002</text> | ||
<script> | <script> | ||
isosurface sdp 0. | 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. | isosurface sdm -0.0002 color violet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub" translucent | ||
</script> | </script> | ||
</item> | </item> | ||
<item> | <item> | ||
<text>0. | <text>0.00002</text> | ||
<script> | <script> | ||
isosurface sdp 0. | 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. | isosurface sdm -0.00002 color violet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub" translucent | ||
</script> | </script> | ||
</item> | </item> | ||
<item> | <item> | ||
<text>0. | <text>0.000002</text> | ||
<script> | <script> | ||
isosurface sdp 0. | 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. | isosurface sdm -0.000002 color violet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_coplanar_sd.cub" translucent | ||
</script> | </script> | ||
</item> | </item> | ||
| Zeile 109: | Zeile 108: | ||
<target>C6F5-NiPorph_py_2zu1_orthogonal_sd</target> | <target>C6F5-NiPorph_py_2zu1_orthogonal_sd</target> | ||
<item> | <item> | ||
<text>0. | <text>0.002</text> | ||
<script> | <script> | ||
isosurface sdp 0. | 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. | 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. | <text>0.0002</text> | ||
<script> | <script> | ||
isosurface sdp 0. | 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. | 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. | <text>0.00002</text> | ||
<script> | <script> | ||
isosurface sdp 0. | 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. | 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. | <text>0.000002</text> | ||
<script> | <script> | ||
isosurface sdp 0. | 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. | 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 153: | Zeile 152: | ||
<target>C6F5-NiPorph_py_2zu1_ruffle_sd</target> | <target>C6F5-NiPorph_py_2zu1_ruffle_sd</target> | ||
<item> | <item> | ||
<text>0. | <text>0.002</text> | ||
<script> | <script> | ||
isosurface sdp 0. | 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. | 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. | <text>0.0002</text> | ||
<script> | <script> | ||
isosurface sdp 0. | 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. | 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. | <text>0.00002</text> | ||
<script> | <script> | ||
isosurface sdp 0. | 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. | 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. | <text>0.000002</text> | ||
<script> | <script> | ||
isosurface sdp 0. | 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. | isosurface sdm -0.000002 color violet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_2zu1_ruffle_sd.cub" translucent | ||
</script> | </script> | ||
</item> | </item> | ||
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> |