Water clusters: TIP4P/2005 model

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Revision as of 13:08, 12 November 2009 by Briesta (talk | contribs) (adding TIP4P/2005 structures and energies)
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The following clusters are for the classical TIP4P/2005 model of water at a temperature of 0K. The structures and energies shown here were calculated by Dr. Briesta Sigoñe González González of the Universidad de La Laguna.

n=2

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n2.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -28.70919 kJ/mol

n=3

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n3.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -76.97527 kJ/mol

n=4

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n4.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -128.26187 kJ/mol

n=5

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n5.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -167.30640 kJ/mol

n=6

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n6.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -217.98344 kJ/mol

n=7

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n7.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -268.50828 kJ/mol

n=8

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n8.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -336.82099 kJ/mol

n=9

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n9.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -379.58274 kJ/mol

n=10

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n10.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -431.00357 kJ/mol

n=11

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n11.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -475.72719 kJ/mol

n=12

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n12.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -543.64445kJ/mol

n=13

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n13.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -587.80681 kJ/mol

n=14

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n14.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -642.89755 kJ/mol

n=15

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n15.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -692.88441 kJ/mol

n=16

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n16.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -751.48215 kJ/mol

n=17

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n17.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -798.42361 kJ/mol

n=18

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n18.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -852.91211 kJ/mol

n=19

<jmol> 

 <jmolApplet>
 <script>set spin X 10; spin on</script>
 <size>200</size>
 <color>lightgrey</color>
   <wikiPageContents>ClustersTIP4P/2005n19.xyz</wikiPageContents>
</jmolApplet>
</jmol>
Energy= -905.72903 kJ/mol

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