C6F5-NiPorph · 1 Py SpinDensity: Unterschied zwischen den Versionen
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{{:NiPorph • py SpinDensities}} | {{:NiPorph • py SpinDensities}} | ||
=== 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.cub] | ||
[http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub C6F5-NiPorph_py_1zu1_sd_ruffle.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> | <jmol> | ||
<jmolApplet> | <jmolApplet> | ||
<signed>true</signed> | <signed>true</signed> | ||
<size>500</size> | <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> | <urlContents>http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub</urlContents> | ||
<script> | <script> | ||
set frank false; | set frank false; | ||
reset;center {0.0 0.0 -1.485949}; rotate z 41.95; rotate y 94.86; rotate z -89.61; | reset;center {0.0 0.0 -1.485949}; rotate z 41.95; rotate y 94.86; rotate z -89.61; | ||
#isosurface sdp 0. | #isosurface sdp 0.000002 color darkviolet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub"; | ||
#isosurface sdm -0. | #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> | </script> | ||
</jmolApplet> | </jmolApplet> | ||
</jmol> | |||
|- | |||
| | |||
<center> | |||
<jmol> | |||
<jmolMenu> | <jmolMenu> | ||
<target>C6F5-NiPorph_py_1zu1_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_1zu1_sd.cub" translucent | ||
isosurface sdm -0. | isosurface sdm -0.002 color violet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_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_1zu1_sd.cub" translucent | ||
isosurface sdm -0. | isosurface sdm -0.0002 color violet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_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_1zu1_sd.cub" translucent | ||
isosurface sdm -0. | isosurface sdm -0.00002 color violet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_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_1zu1_sd.cub" translucent | ||
isosurface sdm -0. | isosurface sdm -0.000002 color violet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd.cub" translucent | ||
</script> | </script> | ||
</item> | </item> | ||
| Zeile 58: | Zeile 87: | ||
<menuHeight>-1</menuHeight> | <menuHeight>-1</menuHeight> | ||
</jmolMenu> | </jmolMenu> | ||
</jmol> | |||
</center> | |||
| | |||
<center> | |||
<jmol> | |||
<jmolMenu> | <jmolMenu> | ||
<target>C6F5-NiPorph_py_1zu1_sd_ruffle</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_1zu1_sd_ruffle.cub" translucent | ||
isosurface sdm -0. | isosurface sdm -0.002 color violet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd_ruffle.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_1zu1_sd_ruffle.cub" translucent | ||
isosurface sdm -0. | isosurface sdm -0.0002 color violet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd_ruffle.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_1zu1_sd_ruffle.cub" translucent | ||
isosurface sdm -0. | isosurface sdm -0.00002 color violet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd_ruffle.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_1zu1_sd_ruffle.cub" translucent | ||
isosurface sdm -0. | isosurface sdm -0.000002 color violet "http://134.245.135.211/mediawiki_upload/niporph_py/C6F5-NiPorph_py_1zu1_sd_ruffle.cub" translucent | ||
</script> | </script> | ||
</item> | </item> | ||
| Zeile 109: | Zeile 132: | ||
</jmolMenu> | </jmolMenu> | ||
</jmol> | </jmol> | ||
</center> | |||
|} | |||
Aktuelle Version vom 12. März 2010, 16:06 Uhr
zurück: NiPorph • py SpinDensities
Spin Densities
- C6F5-NiPorph · 2 Nitropy SpinDensity
- C6F5-NiPorph · 1 Py SpinDensity
- C6F5-NiPorph · 2 Py SpinDensity
1:1 Komplex C6F5-NiPorph · 1 Py - PBE/DZP
Download Cube File:
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> |