Water clusters: TIP3P model: Difference between revisions

From SklogWiki
Jump to navigation Jump to search
(tmp save)
(Added energies)
Line 3: Line 3:
|-  
|-  
|
|
n=2{{Jmol_general|ClustersTIP3Pn2.xyz|<nowiki>Energy= xxx kJ/mol</nowiki>}} ||   
n=2{{Jmol_general|ClustersTIP3Pn2.xyz|<nowiki>Energy= -27.36312 kJ/mol</nowiki>}} ||   
n=3{{Jmol_general|ClustersTIP3Pn3.xyz|<nowiki> Energy= xxx kJ/mol</nowiki>}} ||
n=3{{Jmol_general|ClustersTIP3Pn3.xyz|<nowiki> Energy= -72.96992 kJ/mol</nowiki>}} ||
n=4{{Jmol_general|ClustersTIP3Pn4.xyz|<nowiki> Energy= xxx kJ/mol</nowiki>}}  
n=4{{Jmol_general|ClustersTIP3Pn4.xyz|<nowiki> Energy= -98.24458 kJ/mol</nowiki>}}  
|-  
|-  
|
|
n=5{{Jmol_general|ClustersTIP3Pn5.xyz|<nowiki>Energy= xxx kJ/mol</nowiki>}} ||   
n=5{{Jmol_general|ClustersTIP3Pn5.xyz|<nowiki>Energy= -162.14674 kJ/mol</nowiki>}} ||   
n=6{{Jmol_general|ClustersTIP3Pn6.xyz|<nowiki> Energy= xxx kJ/mol</nowiki>}} ||
n=6{{Jmol_general|ClustersTIP3Pn6.xyz|<nowiki> Energy= -199.95305 kJ/mol</nowiki>}} ||
n=7{{Jmol_general|ClustersTIP3Pn7.xyz|<nowiki> Energy= xxx kJ/mol</nowiki>}}  
n=7{{Jmol_general|ClustersTIP3Pn7.xyz|<nowiki> Energy= -242.33200 kJ/mol</nowiki>}}  
|-  
|-  
|
|
n=8{{Jmol_general|ClustersTIP3Pn8.xyz|<nowiki>Energy= xxx kJ/mol</nowiki>}} ||   
n=8{{Jmol_general|ClustersTIP3Pn8.xyz|<nowiki>Energy= -295.60298 kJ/mol</nowiki>}} ||   
n=9{{Jmol_general|ClustersTIP3Pn9.xyz|<nowiki> Energy= xxx kJ/mol</nowiki>}} ||
n=9{{Jmol_general|ClustersTIP3Pn9.xyz|<nowiki> Energy= -341.53969 kJ/mol</nowiki>}} ||
n=10{{Jmol_general|ClustersTIP3Pn10.xyz|<nowiki> Energy= xxx kJ/mol</nowiki>}}  
n=10{{Jmol_general|ClustersTIP3Pn10.xyz|<nowiki> Energy= -386.77459 kJ/mol</nowiki>}}  
|-  
|-  
|
|
n=11{{Jmol_general|ClustersTIP3Pn11.xyz|<nowiki>Energy= xxx kJ/mol</nowiki>}} ||   
n=11{{Jmol_general|ClustersTIP3Pn11.xyz|<nowiki>Energy= -428.06915 kJ/mol</nowiki>}} ||   
n=12{{Jmol_general|ClustersTIP3Pn12.xyz|<nowiki> Energy= xxx kJ/mol</nowiki>}} ||
n=12{{Jmol_general|ClustersTIP3Pn12.xyz|<nowiki> Energy= -478.5136 kJ/mol</nowiki>}} ||
n=13{{Jmol_general|ClustersTIP3Pn13.xyz|<nowiki> Energy= xxx kJ/mol</nowiki>}}  
n=13{{Jmol_general|ClustersTIP3Pn13.xyz|<nowiki> Energy= -523.39906 kJ/mol</nowiki>}}  
|-  
|-  
|
|
n=14{{Jmol_general|ClustersTIP3Pn14.xyz|<nowiki>Energy= xxx kJ/mol</nowiki>}} ||   
n=14{{Jmol_general|ClustersTIP3Pn14.xyz|<nowiki>Energy= -572.69371 kJ/mol</nowiki>}} ||   
n=15{{Jmol_general|ClustersTIP3Pn15.xyz|<nowiki> Energy= xxx kJ/mol</nowiki>}} ||
n=15{{Jmol_general|ClustersTIP3Pn15.xyz|<nowiki> Energy= -619.46926 kJ/mol</nowiki>}} ||
n=16{{Jmol_general|ClustersTIP3Pn16.xyz|<nowiki> Energy= xxx kJ/mol</nowiki>}} |-  
n=16{{Jmol_general|ClustersTIP3Pn16.xyz|<nowiki> Energy= -664.13765 kJ/mol</nowiki>}} |-  
|
|
n=17{{Jmol_general|ClustersTIP3Pn17.xyz|<nowiki>Energy= xxx kJ/mol</nowiki>}} ||   
n=17{{Jmol_general|ClustersTIP3Pn17.xyz|<nowiki>Energy= -713.61647 kJ/mol</nowiki>}} ||   
n=18{{Jmol_general|ClustersTIP3Pn18.xyz|<nowiki> Energy= xxx kJ/mol</nowiki>}} ||
n=18{{Jmol_general|ClustersTIP3Pn18.xyz|<nowiki> Energy= -764.70985 kJ/mol</nowiki>}} ||
n=19{{Jmol_general|ClustersTIP3Pn19.xyz|<nowiki> Energy= xxx kJ/mol</nowiki>}}  
n=19{{Jmol_general|ClustersTIP3Pn19.xyz|<nowiki> Energy= -810.46733 kJ/mol</nowiki>}}  
|}
|}
==References==
==References==

Revision as of 15:20, 20 July 2009

The following clusters are for the TIP3P model for water

n=2

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn2.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -27.36312 kJ/mol

n=3

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn3.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -72.96992 kJ/mol

n=4

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn4.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -98.24458 kJ/mol

n=5

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn5.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -162.14674 kJ/mol

n=6

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn6.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -199.95305 kJ/mol

n=7

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn7.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -242.33200 kJ/mol

n=8

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn8.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -295.60298 kJ/mol

n=9

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn9.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -341.53969 kJ/mol

n=10

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn10.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -386.77459 kJ/mol

n=11

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn11.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -428.06915 kJ/mol

n=12

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn12.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -478.5136 kJ/mol

n=13

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn13.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -523.39906 kJ/mol

n=14

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn14.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -572.69371 kJ/mol

n=15

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn15.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -619.46926 kJ/mol

n=16

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn16.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -664.13765 kJ/mol

n=17

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn17.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -713.61647 kJ/mol

n=18

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn18.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -764.70985 kJ/mol

n=19

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP3Pn19.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -810.46733 kJ/mol

References

Retrieved from "http://www.sklogwiki.org/SklogWiki/index.php?title=Water_clusters:_TIP3P_model&oldid=8746"