http://www.sklogwiki.org/SklogWiki/api.php?action=feedcontributions&feedformat=atom&user=Briesta 2026-04-17T14:39:26Z User contributions MediaWiki 1.41.0 http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP4P/2005n6.xyz&diff=9420 2009-12-14T16:14:00Z

<p>Briesta: corrected</p> <hr /> <div> 18<br /> <br /> O -2.02867934703676 0.868224624720663 1.80899428594326<br /> H -1.51460009442467 1.29831138091993 1.12563512402633<br /> H -2.38020691676932 1.58764664832116 2.33348657347139<br /> O -0.521190967102031 -1.35869509239127 1.11522940321797<br /> H 0.339215167686927 -0.943739094372001 1.17642289082378<br /> H -1.12065666974204 -0.728159249133055 1.51435001371682<br /> O 1.81642804546390 0.178850573675040 0.727907034561750<br /> H 2.67592202061098 0.193313644774887 1.14896851019237<br /> H 1.98837511578507 -0.141236070352114 -0.157649618241110<br /> O -0.854921078214932 -0.751575045434442 -1.50862600796612<br /> H -0.804154073121533 -1.07357420558915 -0.608642068079680<br /> H -1.66279215882504 -1.13129247593535 -1.85415578973268<br /> O -0.372433826836691 1.71378830289374 -0.193283340456386<br /> H 0.452280825148922 1.40019778646381 0.177848133290407<br /> H -0.629557399064131 1.03352529942545 -0.815667108494487<br /> O 1.90062776520467 -0.696199353213280 -1.86487463707493<br /> H 0.950201755908789 -0.807150040221068 -1.88961702795388<br /> H 2.12575666473620 -0.360752232267142 -2.73264421919029<br /> <br /> [Category: xyz file]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP4P/2005n6.xyz&diff=9419 2009-12-14T16:12:27Z

<p>Briesta: ClustersTIP4P/2005n6.xyz webpage created</p> <hr /> <div> 6<br /> <br /> O -2.02867934703676 0.868224624720663 1.80899428594326<br /> H -1.51460009442467 1.29831138091993 1.12563512402633<br /> H -2.38020691676932 1.58764664832116 2.33348657347139<br /> O -0.521190967102031 -1.35869509239127 1.11522940321797<br /> H 0.339215167686927 -0.943739094372001 1.17642289082378<br /> H -1.12065666974204 -0.728159249133055 1.51435001371682<br /> O 1.81642804546390 0.178850573675040 0.727907034561750<br /> H 2.67592202061098 0.193313644774887 1.14896851019237<br /> H 1.98837511578507 -0.141236070352114 -0.157649618241110<br /> O -0.854921078214932 -0.751575045434442 -1.50862600796612<br /> H -0.804154073121533 -1.07357420558915 -0.608642068079680<br /> H -1.66279215882504 -1.13129247593535 -1.85415578973268<br /> O -0.372433826836691 1.71378830289374 -0.193283340456386<br /> H 0.452280825148922 1.40019778646381 0.177848133290407<br /> H -0.629557399064131 1.03352529942545 -0.815667108494487<br /> O 1.90062776520467 -0.696199353213280 -1.86487463707493<br /> H 0.950201755908789 -0.807150040221068 -1.88961702795388<br /> H 2.12575666473620 -0.360752232267142 -2.73264421919029<br /> <br /> [Category: xyz file]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP4P/2005n4.xyz&diff=9277 2009-11-12T12:18:10Z

<p>Briesta: ClustersTIP4P/2005n4.xyz webpage created</p> <hr /> <div> 12<br /> <br /> O -1.49614268780733 1.21567720139400 -0.204788129540511<br /> H -1.87008361600713 1.86487917396773 0.390977613871659<br /> H -0.558110867449211 1.40622468325232 -0.209237978200237<br /> O -1.20983142240738 -1.51203278574710 -9.119812535608468E-002<br /> H -1.70875916610436 -1.88011889691093 -0.820454980886244<br /> H -1.41005382095140 -0.576229119023760 -0.111553185376699<br /> O 1.47308856754734 -1.19636011113715 0.396212836279717<br /> H 1.68100008908696 -1.70644644189850 1.17903885423103<br /> H 0.558138371101503 -1.40624767822460 0.209009238008071<br /> O 1.23288556019475 1.49271576637820 -0.100226525069158<br /> H 1.89784239636319 1.72168485571705 -0.749562649245388<br /> H 1.41002633579044 0.576252298081912 0.111782193854614<br /> <br /> [[Category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP4P/2005n3.xyz&diff=9276 2009-11-12T12:17:07Z

<p>Briesta: ClustersTIP4P/2005n3.xyz webpage created</p> <hr /> <div> 9<br /> <br /> O 1.24374072879647 1.02654140504069 -8.375772527109938E-002<br /> H 2.00345050343429 1.20286608403974 0.471203990431555<br /> H 0.517132947777865 0.921353492538125 0.530415276110905<br /> O -1.00890928717056 4.277358665162829E-002 1.24406438257193<br /> H -0.949087648434709 -0.472252614323348 0.439451914455609<br /> H -1.45748298260316 -0.532092280847171 1.86417946394860<br /> O -0.240729069910073 -1.04893379181478 -1.18976464034907<br /> H -0.508925938245483 -0.865142218930138 -2.09005511433603<br /> H 0.438249543107992 -0.400186553785240 -1.00443546236268<br /> <br /> [[Category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP4P/2005n2.xyz&diff=9275 2009-11-12T12:14:12Z

<p>Briesta: M-points removed</p> <hr /> <div> 6<br /> <br /> O -0.193640981986526 -1.22637411828616 0.781790883105142<br /> H -6.549470205787733E-002 -0.416507879681680 0.287901172229240<br /> H -0.137841845879856 -0.959322189773483 1.69928832936176<br /> O 0.171412187885634 1.08628297532251 -0.698863681412410<br /> H 0.925489400381590 1.05073208978728 -1.28736646996315<br /> H -0.567889908908725 1.29844750597134 -1.26864474604165<br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP4P/2005n2.xyz&diff=9274 2009-11-12T12:10:48Z

<p>Briesta: ClustersTIP4P/2005n2.xyz webpage created</p> <hr /> <div>6<br /> <br /> O -0.193640981986526 -1.22637411828616 0.781790883105142<br /> H -6.549470205787733E-002 -0.416507879681680 0.287901172229240<br /> H -0.137841845879856 -0.959322189773483 1.69928832936176<br /> M -0.169371634325761 -1.08428793879179 0.837680742299948<br /> O 0.171412187885634 1.08628297532251 -0.698863681412410<br /> H 0.925489400381590 1.05073208978728 -1.28736646996315<br /> H -0.567889908908725 1.29844750597134 -1.26864474604165<br /> M 0.173361583676075 1.10958498549097 -0.851685067933280<br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=Water_clusters:_TIP4P/2005_model&diff=9272 2009-11-12T12:08:53Z

<p>Briesta: adding TIP4P/2005 structures and energies</p> <hr /> <div>The following [[water clusters | clusters]] are for the classical [[TIP4P/2005 | TIP4P/2005 model]] of [[water]] at a [[temperature]] of 0K.<br /> The structures and energies shown here were calculated by [[User:Briesta |Dr. Briesta Sigoñe González González]] of the [http://www.ull.es/ Universidad de La Laguna].<br /> :{| border=&quot;2&quot; cellpadding=&quot;5&quot; cellspacing=&quot;0&quot;<br /> |- <br /> |<br /> n=2{{Jmol_general|ClustersTIP4P/2005n2.xyz|&lt;nowiki&gt; Energy= -28.70919 kJ/mol&lt;/nowiki&gt;}} || <br /> n=3{{Jmol_general|ClustersTIP4P/2005n3.xyz|&lt;nowiki&gt; Energy= -76.97527 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=4{{Jmol_general|ClustersTIP4P/2005n4.xyz|&lt;nowiki&gt; Energy= -128.26187 kJ/mol&lt;/nowiki&gt;}}<br /> |- <br /> |<br /> n=5{{Jmol_general|ClustersTIP4P/2005n5.xyz|&lt;nowiki&gt; Energy= -167.30640 kJ/mol&lt;/nowiki&gt;}} || <br /> n=6{{Jmol_general|ClustersTIP4P/2005n6.xyz|&lt;nowiki&gt; Energy= -217.98344 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=7{{Jmol_general|ClustersTIP4P/2005n7.xyz|&lt;nowiki&gt; Energy= -268.50828 kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=8{{Jmol_general|ClustersTIP4P/2005n8.xyz|&lt;nowiki&gt; Energy= -336.82099 kJ/mol&lt;/nowiki&gt;}} || <br /> n=9{{Jmol_general|ClustersTIP4P/2005n9.xyz|&lt;nowiki&gt; Energy= -379.58274 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=10{{Jmol_general|ClustersTIP4P/2005n10.xyz|&lt;nowiki&gt; Energy= -431.00357 kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=11{{Jmol_general|ClustersTIP4P/2005n11.xyz|&lt;nowiki&gt; Energy= -475.72719 kJ/mol&lt;/nowiki&gt;}} || <br /> n=12{{Jmol_general|ClustersTIP4P/2005n12.xyz|&lt;nowiki&gt; Energy= -543.64445kJ/mol&lt;/nowiki&gt;}} ||<br /> n=13{{Jmol_general|ClustersTIP4P/2005n13.xyz|&lt;nowiki&gt; Energy= -587.80681 kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=14{{Jmol_general|ClustersTIP4P/2005n14.xyz|&lt;nowiki&gt; Energy= -642.89755 kJ/mol&lt;/nowiki&gt;}} || <br /> n=15{{Jmol_general|ClustersTIP4P/2005n15.xyz|&lt;nowiki&gt; Energy= -692.88441 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=16{{Jmol_general|ClustersTIP4P/2005n16.xyz|&lt;nowiki&gt; Energy= -751.48215 kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=17{{Jmol_general|ClustersTIP4P/2005n17.xyz|&lt;nowiki&gt; Energy= -798.42361 kJ/mol&lt;/nowiki&gt;}} || <br /> n=18{{Jmol_general|ClustersTIP4P/2005n18.xyz|&lt;nowiki&gt; Energy= -852.91211 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=19{{Jmol_general|ClustersTIP4P/2005n19.xyz|&lt;nowiki&gt; Energy= -905.72903 kJ/mol&lt;/nowiki&gt;}} <br /> |}<br /> ==Related reading==<br /> <br /> <br /> {{numeric}}<br /> [[category: water]]<br /> [[category: contains Jmol]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=Water_clusters:_TIP4PQ/2005_model&diff=9270 2009-11-12T12:05:18Z

<p>Briesta: Water clusters: TIP4PQ/2005 model created</p> <hr /> <div>The following [[water clusters | clusters]] are for the [[TIP4PQ/2005 | TIP4PQ/2005 model]] of [[water]] at a [[temperature]] of 0K.<br /> The structures and energies shown here were calculated by [[User:Briesta |Dr. Briesta Sigoñe González González]] of the [http://www.ull.es/ Universidad de La Laguna].<br /> :{| border=&quot;2&quot; cellpadding=&quot;5&quot; cellspacing=&quot;0&quot;<br /> |- <br /> |<br /> n=2{{Jmol_general|ClustersTIP4PQ2005n2.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=3{{Jmol_general|ClustersTIP4PQ2005n3.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=4{{Jmol_general|ClustersTIP4PQ2005n4.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}}<br /> |- <br /> |<br /> n=5{{Jmol_general|ClustersTIP4PQ2005n5.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=6{{Jmol_general|ClustersTIP4PQ2005n6.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=7{{Jmol_general|ClustersTIP4PQ2005n7.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=8{{Jmol_general|ClustersTIP4PQ2005n8.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=9{{Jmol_general|ClustersTIP4PQ2005n9.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=10{{Jmol_general|ClustersTIP4PQ2005n10.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=11{{Jmol_general|ClustersTIP4PQ2005n11.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=12{{Jmol_general|ClustersTIP4PQ2005n12.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=13{{Jmol_general|ClustersTIP4PQ2005n13.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=14{{Jmol_general|ClustersTIP4PQ2005n14.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=15{{Jmol_general|ClustersTIP4PQ2005n15.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=16{{Jmol_general|ClustersTIP4PQ2005n16.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} |- <br /> |<br /> n=17{{Jmol_general|ClustersTIP4PQ2005n17.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=18{{Jmol_general|ClustersTIP4PQ2005n18.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=19{{Jmol_general|ClustersTIP4PQ2005n19.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |}<br /> ==Related reading==<br /> <br /> {{numeric}}<br /> [[category: water]]<br /> [[category: contains Jmol]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=Water_clusters:_TIP4P/2005_model&diff=9186 2009-11-02T12:10:17Z

<p>Briesta: Water clusters: TIP4P/2005 model created</p> <hr /> <div>The following [[water clusters | clusters]] are for the classical [[TIP4P/2005 | TIP4P/2005 model]] of [[water]] at a [[temperature]] of 0K.<br /> The structures and energies shown here were calculated by [[User:Briesta |Dr. Briesta Sigoñe González González]] of the [http://www.ull.es/ Universidad de La Laguna].<br /> :{| border=&quot;2&quot; cellpadding=&quot;5&quot; cellspacing=&quot;0&quot;<br /> |- <br /> |<br /> n=2{{Jmol_general|ClustersTIP4P/2005n2.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=3{{Jmol_general|ClustersTIP4P/2005n3.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=4{{Jmol_general|ClustersTIP4P/2005n4.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}}<br /> |- <br /> |<br /> n=5{{Jmol_general|ClustersTIP4P/2005n5.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=6{{Jmol_general|ClustersTIP4P/2005n6.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=7{{Jmol_general|ClustersTIP4P/2005n7.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=8{{Jmol_general|ClustersTIP4P/2005n8.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=9{{Jmol_general|ClustersTIP4P/2005n9.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=10{{Jmol_general|ClustersTIP4P/2005n10.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=11{{Jmol_general|ClustersTIP4P/2005n11.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=12{{Jmol_general|ClustersTIP4P/2005n12.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=13{{Jmol_general|ClustersTIP4P/2005n13.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=14{{Jmol_general|ClustersTIP4P/2005n14.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=15{{Jmol_general|ClustersTIP4P/2005n15.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=16{{Jmol_general|ClustersTIP4P/2005n16.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=17{{Jmol_general|ClustersTIP4P/2005n17.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=18{{Jmol_general|ClustersTIP4P/2005n18.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=19{{Jmol_general|ClustersTIP4P/2005n19.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |}<br /> ==Related reading==<br /> <br /> <br /> {{numeric}}<br /> [[category: water]]<br /> [[category: contains Jmol]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=Water_clusters:_TIP5P_model&diff=9174 2009-10-27T10:39:50Z

<p>Briesta: adding TIP5P structures and energies</p> <hr /> <div>The following [[water clusters |clusters]] are for the classical [[TIP5P | TIP5P model]] of [[water]] at a [[temperature]] of 0K.<br /> The structures and energies shown here were calculated by Dr. Javier Hernández Rojas and [[User:Briesta |Dr. Briesta Sigoñe González González]] of the [http://www.ull.es/ Universidad de La Laguna].<br /> :{| border=&quot;2&quot; cellpadding=&quot;5&quot; cellspacing=&quot;0&quot;<br /> |- <br /> |<br /> n=2{{Jmol_general|ClustersTIP5Pn2.xyz|&lt;nowiki&gt; Energy= -28.38784 kJ/mol&lt;/nowiki&gt;}} || <br /> n=3{{Jmol_general|ClustersTIP5Pn3.xyz|&lt;nowiki&gt; Energy= -62.72759 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=4{{Jmol_general|ClustersTIP5Pn4.xyz|&lt;nowiki&gt; Energy= -118.95539 kJ/mol&lt;/nowiki&gt;}}<br /> |- <br /> |<br /> n=5{{Jmol_general|ClustersTIP5Pn5.xyz|&lt;nowiki&gt; Energy= -159.50193 kJ/mol&lt;/nowiki&gt;}} || <br /> n=6{{Jmol_general|ClustersTIP5Pn6.xyz|&lt;nowiki&gt; Energy= -197.93717 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=7{{Jmol_general|ClustersTIP5Pn7.xyz|&lt;nowiki&gt; Energy= -242.06710 kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=8{{Jmol_general|ClustersTIP5Pn8.xyz|&lt;nowiki&gt; Energy= -303.19838 kJ/mol&lt;/nowiki&gt;}} || <br /> n=9{{Jmol_general|ClustersTIP5Pn9.xyz|&lt;nowiki&gt; Energy= -349.53997 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=10{{Jmol_general|ClustersTIP5Pn10.xyz|&lt;nowiki&gt; Energy= -399.04320 kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=11{{Jmol_general|ClustersTIP5Pn11.xyz|&lt;nowiki&gt; Energy= -440.58601 kJ/mol&lt;/nowiki&gt;}} || <br /> n=12{{Jmol_general|ClustersTIP5Pn12.xyz|&lt;nowiki&gt; Energy= -494.89997 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=13{{Jmol_general|ClustersTIP5Pn13.xyz|&lt;nowiki&gt; Energy= -535.47923 kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=14{{Jmol_general|ClustersTIP5Pn14.xyz|&lt;nowiki&gt; Energy= -591.64220 kJ/mol&lt;/nowiki&gt;}} || <br /> n=15{{Jmol_general|ClustersTIP5Pn15.xyz|&lt;nowiki&gt; Energy= -631.89943 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=16{{Jmol_general|ClustersTIP5Pn16.xyz|&lt;nowiki&gt; Energy= -685.24070 kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=17{{Jmol_general|ClustersTIP5Pn17.xyz|&lt;nowiki&gt; Energy= -729.48066 kJ/mol&lt;/nowiki&gt;}} || <br /> n=18{{Jmol_general|ClustersTIP5Pn18.xyz|&lt;nowiki&gt; Energy= -780.32133 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=19{{Jmol_general|ClustersTIP5Pn19.xyz|&lt;nowiki&gt; Energy= -833.32901 kJ/mol&lt;/nowiki&gt;}} <br /> |}<br /> ==Related reading==<br /> * [http://dx.doi.org/10.1016/j.cplett.2005.09.019 T. James, D.J. Wales and J. Hernández-Rojas &quot; Global minima for water clusters (H2O)n, n ≤ 21, described by a five-site empirical potential&quot;, Chemical Physics Letters '''415''' pp. 302-307 (2005)]<br /> <br /> [[category: water]]<br /> [[category: contains Jmol]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP5Pn19.xyz&diff=9173 2009-10-27T10:36:56Z

<p>Briesta: ClustersTIP5Pn19.xyz webpage created</p> <hr /> <div> 57<br /> <br /> O 0.173790835326827 0.373765749146858 -2.14661757805223<br /> H 9.654607005181901E-002 1.01463149577399 -1.43982469473067<br /> H 0.959975677947729 0.637422022267965 -2.62477090257626<br /> O -2.58551843096027 1.56366552472616 2.55090846439704<br /> H -2.74050607209069 1.81086097904773 3.46255811055280<br /> H -1.68809076143500 1.23084205344239 2.54174583325696<br /> O 4.22782527945348 -0.390793310517542 -1.14499204005618<br /> H 5.08335395840626 -0.700809557930967 -1.44196416788192<br /> H 3.74525068835244 -1.18866572992887 -0.928767144998447<br /> O 2.93522292385346 -2.58514695627505 -0.512763488347402<br /> H 2.04623023968654 -2.58102339918120 -0.867597030520254<br /> H 2.81561843871880 -2.66793645225599 0.433319227575071<br /> O 2.67661560150626 1.23053655829225 -2.67257393562747<br /> H 3.28115832289658 0.597393055126675 -2.28541861629225<br /> H 2.75406600644528 2.00662249522015 -2.11766503125318<br /> O -4.17286694347221 -0.131562904897221 1.13778370615802<br /> H -4.21863160851778 0.374961918124405 0.326876783032733<br /> H -3.69226531553466 0.430814086917392 1.74522591178558<br /> O 3.94218870568356 1.30632872557629 0.936105617571320<br /> H 4.17690354240615 0.684551584524734 0.247241355786467<br /> H 3.50153967622686 2.02015972129685 0.475122341015855<br /> O -2.45360822694129 -7.797282310689620E-002 -2.78658837829809<br /> H -1.53153969672061 0.178836076445971 -2.79499394570718<br /> H -2.44191749133372 -1.00690038961419 -2.55596153302604<br /> O 0.322650898380950 -2.06553420139732 -1.15799148352300<br /> H 0.337129432942629 -1.19014316013823 -1.54491878392530<br /> H -0.327992265179404 -2.54419799001802 -1.67158304308351<br /> O 3.508274546383622E-002 2.08007326847420 -0.107691089571938<br /> H -0.761857433190566 2.60919819826794 -7.385325285902378E-002<br /> H 2.278374616087953E-002 1.57539828784485 0.705563936492612<br /> O -2.38979997247084 3.07892903136207 0.279459013419952<br /> H -2.99116135025646 2.61226516826359 -0.300903951509870<br /> H -2.61954771384391 2.77513195558753 1.15761341383092<br /> O 2.49595310604149 0.143796225432657 2.80814660900990<br /> H 3.00678037729776 0.563646696673022 2.11603901649523<br /> H 2.95724505707743 0.367783352460414 3.61639863759483<br /> O -2.30835337549252 -2.62235923654868 -1.85326384677362<br /> H -2.80165344056786 -3.32886913869409 -2.27007392683825<br /> H -2.61392131627470 -2.61901920436529 -0.946153645845696<br /> O -3.91626799182019 1.33842785637415 -1.11213911575429<br /> H -3.35747412508381 0.848025767612183 -1.71503798348590<br /> H -4.66000358608269 1.61655640996293 -1.64667977125391<br /> O -9.360588320343252E-002 0.588920013545391 2.09664035267247<br /> H 0.741833077704696 0.566916267158453 2.56331948935851<br /> H -0.254923278529442 -0.321849066034251 1.85024997030491<br /> O -0.428647729290303 -1.92073532806289 1.35476237702061<br /> H -0.116338740130010 -1.99737915944659 0.453196707045951<br /> H -1.32883345826380 -2.24481587193684 1.32527859654447<br /> O -3.02924754884232 -2.46082230013636 0.750002918200086<br /> H -3.59616004836670 -3.08400348049658 1.20441162542763<br /> H -3.45268583368099 -1.61226344675636 0.879924933885016<br /> O 2.48232802968733 2.99932741267371 -0.590262258340303<br /> H 2.51049133267828 3.95591857711113 -0.570974662293872<br /> H 1.57221508664635 2.78191673942119 -0.388621813633593<br /> O 2.20750753431618 -2.45339811227177 2.08102676859513<br /> H 1.25297581628047 -2.52145431863454 2.10269219994650<br /> H 2.39341424623636 -1.57764622069563 2.41974369722461<br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP5Pn18.xyz&diff=9172 2009-10-27T10:35:37Z

<p>Briesta: ClustersTIP5Pn18.xyz webpage created</p> <hr /> <div> 54<br /> <br /> O -1.53972794146417 -2.73021878909993 -0.827626242774702<br /> H -1.69414889467021 -3.67432127230030 -0.860130231794063<br /> H -1.50661548825823 -2.52448274679006 0.106615741517217<br /> O -3.56207644204729 2.31682876914760 -0.470035576957679<br /> H -4.23418144948237 1.65269970326607 -0.316936649109185<br /> H -3.08940503115856 2.00634126053473 -1.24231213571120<br /> O 0.311879726043264 0.781640835318518 -1.51836333962150<br /> H 0.262894227170366 0.923941773345428 -0.573068304823800<br /> H 1.06944055901807 1.29483534842949 -1.79937012767411<br /> O -1.48877220103027 -2.23906121249972 1.74113039104264<br /> H -2.16928267734971 -1.62017894968077 2.00593612221915<br /> H -0.672828082676465 -1.84511334234667 2.04979219658725<br /> O 0.703340361698601 -0.912343403141561 2.54669348327192<br /> H 1.53260521086731 -1.25886936463174 2.21734350707206<br /> H 0.820892475893195 -0.870096386272888 3.49570798731831<br /> O 0.285926199213804 1.29253760858594 1.08865415367928<br /> H 0.390923024891333 0.519709931343435 1.64358197489745<br /> H -0.534845911030694 1.68853540224434 1.38148640828730<br /> O -2.15274042744440 2.17808562213914 1.74087541465757<br /> H -2.29990576998870 2.97112911130923 2.25629390978081<br /> H -2.61426766377863 2.33781511280306 0.917643406770193<br /> O 2.67686280242440 2.03383285218062 -1.84843705475987<br /> H 2.96933499680811 2.54828419964442 -2.60078781436699<br /> H 3.31768259747631 1.32630834329603 -1.77779076346586<br /> O 4.41829056274700 0.106751549435596 -1.40344203223887<br /> H 4.01733964131971 -0.762196374743570 -1.38344946993008<br /> H 4.71609091599247 0.254353703349751 -0.505800459759560<br /> O 2.67233023419742 2.53456440474623 0.868046827109710<br /> H 1.79161877785419 2.22828048040751 1.08430899956205<br /> H 2.65822577921696 2.65468376793631 -8.148160417229100E-002<br /> O 0.696017477547059 -1.81700391117961 -1.99921934166984<br /> H -7.895090678932815E-002 -2.22870025975737 -1.61690800424557<br /> H 0.529919878099906 -0.877266896370666 -1.92480315168264<br /> O 3.08404070201246 -2.20004713027565 -0.953229610213890<br /> H 3.37957371384580 -3.04512688311039 -1.29195116125817<br /> H 2.20158865910931 -2.09435519265751 -1.30867221482809<br /> O 4.47731258794626 0.653380411734533 1.27318441116740<br /> H 5.16434045944043 0.983507795196012 1.85218393910798<br /> H 3.84046108889635 1.36639189914646 1.22557531694298<br /> O -2.15617346875419 1.08927220640565 -2.45110438827505<br /> H -1.24929112942593 1.01545633045364 -2.15387135184021<br /> H -2.08982525096420 1.43982955803138 -3.33932693701697<br /> O -3.21827669192065 -0.276027918353774 2.28428292679629<br /> H -3.89044481786655 -0.236603902718025 1.60393919284273<br /> H -2.80488025697292 0.587050218231144 2.26351380072034<br /> O -3.49778185655092 -1.19202351191309 -1.84083252789798<br /> H -2.81416947767764 -1.79800287928659 -1.55500922471020<br /> H -3.02092692875881 -0.454974809265543 -2.22240876751765<br /> O -4.82878179583508 -4.144040172262833E-002 0.106570081391023<br /> H -4.41107068121281 -0.563083413948653 -0.578731189141231<br /> H -5.74289429305135 -0.325334102568645 0.100692332728083<br /> O 3.08776272151670 -1.62815270743785 1.69252006509355<br /> H 3.65939204581689 -0.861266418753007 1.65568021298142<br /> H 3.08468976512331 -1.96838475886380 0.797833222115601<br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP5Pn17.xyz&diff=9171 2009-10-27T10:33:38Z

<p>Briesta: ClustersTIP5Pn17.xyz webpage created</p> <hr /> <div> 51<br /> <br /> O -2.32731074315561 -2.71458675943559 0.236135818641413<br /> H -2.50622845469465 -2.39821149013129 1.12164526542705<br /> H -1.42755987650578 -2.43940366261633 6.019696544462330E-002<br /> O 3.87434965876574 -1.39041978751167 1.28067455493540<br /> H 4.35816274601467 -0.804489018827883 0.698573301034805<br /> H 3.35709622851517 -0.805410697816548 1.83424938523791<br /> O -3.88687421686360 -1.37035436294571 -1.39885164005007<br /> H -4.40172314180369 -1.97007148229377 -1.93876070658372<br /> H -3.31883741496571 -1.94098217164597 -0.881212833058251<br /> O 2.80272675222447 -0.893913271423946 -2.40433819052605<br /> H 2.60589008945020 -1.70925895608377 -1.94314562600355<br /> H 1.94998991494425 -0.477936703885681 -2.53096844157514<br /> O -2.78680111043761 -1.04627882111846 2.40524997653828<br /> H -3.25698212045319 -1.20411101824554 3.22393835085852<br /> H -3.39030424819285 -0.521584453927172 1.87921611580908<br /> O 2.34495505874453 0.526011822302063 2.49764638583137<br /> H 1.40508612261106 0.375597488977420 2.39638558345360<br /> H 2.45439551734360 0.746693605710010 3.42260810145525<br /> O -0.310481989636732 0.127268440466023 1.96762256108933<br /> H -1.06253247219392 -0.229369270148015 2.44033965823077<br /> H -0.170410348061908 -0.483304935504291 1.24387403662859<br /> O -3.21580889078048 2.25775177007492 -0.376347288913750<br /> H -2.42440392353951 2.39310211741879 0.144795973708490<br /> H -3.59210355645873 3.13257195880488 -0.472907119324381<br /> O -4.47002012254819 0.192280252173946 0.780512085961413<br /> H -4.13840196734233 1.02686007823163 0.449245196653498<br /> H -4.54419302897942 -0.361882231320108 3.573117498901213E-003<br /> O 2.36899463331221 -2.74824802171692 -0.397013401931380<br /> H 2.52646985047503 -3.68963100412325 -0.324684463797065<br /> H 2.94930074579663 -2.35698400891554 0.255971381180841<br /> O 3.301709779907159E-002 -1.52979852667783 -6.033416480049066E-002<br /> H 8.044576672518219E-002 -0.948745809777789 -0.819518003158060<br /> H 0.821357252907828 -2.06926476076295 -0.121390049049808<br /> O 0.265175292372316 0.261780726656198 -1.98325943479711<br /> H 0.497049080152774 1.12398112183416 -1.63818427780714<br /> H -0.597843626565532 0.385574933819788 -2.37836091379261<br /> O 4.52044719332924 0.295635586440356 -0.775070423849324<br /> H 5.33726222371113 0.432250311317638 -1.25505111300806<br /> H 3.91904423353530 -6.977836091526934E-002 -1.42393016671014<br /> O -0.985308193700740 2.54141524341162 0.949802678448953<br /> H -0.275370576696183 2.67414485205411 0.321628124819272<br /> H -0.747142920722958 1.73961925503252 1.41524046660431<br /> O 3.15465351304868 2.20409969681367 0.515148844273972<br /> H 2.92392309132438 1.71930261525160 1.30759259690009<br /> H 3.76302591467523 1.62926657926853 5.073335488024366E-002<br /> O 0.971961768633791 2.61819396673576 -0.855694469346763<br /> H 1.12042633460293 3.40037783482108 -1.38708745766617<br /> H 1.79299188113601 2.49174970637606 -0.380138749937330<br /> O -2.37979342539709 0.668458116355552 -2.42794985935519<br /> H -2.89448932412064 -0.111942612191166 -2.22229317067899<br /> H -2.69550582480026 1.33253294399678 -1.81511860767761<br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=Water_clusters:_TIP5P_model&diff=9165 2009-10-23T09:25:52Z

<p>Briesta: adding TIP5P structures and energies</p> <hr /> <div>The following [[water clusters |clusters]] are for the classical [[TIP5P | TIP5P model]] of [[water]] at a [[temperature]] of 0K.<br /> The structures and energies shown here were calculated by Dr. Javier Hernández Rojas and [[User:Briesta |Dr. Briesta Sigoñe González González]] of the [http://www.ull.es/ Universidad de La Laguna].<br /> :{| border=&quot;2&quot; cellpadding=&quot;5&quot; cellspacing=&quot;0&quot;<br /> |- <br /> |<br /> n=2{{Jmol_general|ClustersTIP5Pn2.xyz|&lt;nowiki&gt; Energy= -28.38784 kJ/mol&lt;/nowiki&gt;}} || <br /> n=3{{Jmol_general|ClustersTIP5Pn3.xyz|&lt;nowiki&gt; Energy= -62.72759 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=4{{Jmol_general|ClustersTIP5Pn4.xyz|&lt;nowiki&gt; Energy= -118.95539 kJ/mol&lt;/nowiki&gt;}}<br /> |- <br /> |<br /> n=5{{Jmol_general|ClustersTIP5Pn5.xyz|&lt;nowiki&gt; Energy= -159.50193 kJ/mol&lt;/nowiki&gt;}} || <br /> n=6{{Jmol_general|ClustersTIP5Pn6.xyz|&lt;nowiki&gt; Energy= -197.93717 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=7{{Jmol_general|ClustersTIP5Pn7.xyz|&lt;nowiki&gt; Energy= -242.06710 kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=8{{Jmol_general|ClustersTIP5Pn8.xyz|&lt;nowiki&gt; Energy= -303.19838 kJ/mol&lt;/nowiki&gt;}} || <br /> n=9{{Jmol_general|ClustersTIP5Pn9.xyz|&lt;nowiki&gt; Energy= -349.53997 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=10{{Jmol_general|ClustersTIP5Pn10.xyz|&lt;nowiki&gt; Energy= -399.04320 kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=11{{Jmol_general|ClustersTIP5Pn11.xyz|&lt;nowiki&gt; Energy= -440.58601 kJ/mol&lt;/nowiki&gt;}} || <br /> n=12{{Jmol_general|ClustersTIP5Pn12.xyz|&lt;nowiki&gt; Energy= -494.89997 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=13{{Jmol_general|ClustersTIP5Pn13.xyz|&lt;nowiki&gt; Energy= -535.47923 kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=14{{Jmol_general|ClustersTIP5Pn14.xyz|&lt;nowiki&gt; Energy= -591.64220 kJ/mol&lt;/nowiki&gt;}} || <br /> n=15{{Jmol_general|ClustersTIP5Pn15.xyz|&lt;nowiki&gt; Energy= -631.89943 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=16{{Jmol_general|ClustersTIP5Pn16.xyz|&lt;nowiki&gt; Energy= -685.24070 kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=17{{Jmol_general|ClustersTIP5Pn17.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=18{{Jmol_general|ClustersTIP5Pn18.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=19{{Jmol_general|ClustersTIP5Pn19.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |}<br /> ==Related reading==<br /> * [http://dx.doi.org/10.1016/j.cplett.2005.09.019 T. James, D.J. Wales and J. Hernández-Rojas &quot; Global minima for water clusters (H2O)n, n ≤ 21, described by a five-site empirical potential&quot;, Chemical Physics Letters '''415''' pp. 302-307 (2005)]<br /> <br /> [[category: water]]<br /> [[category: contains Jmol]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP5Pn16.xyz&diff=9164 2009-10-23T09:21:00Z

<p>Briesta: ClustersTIP5Pn16.xyz webpage created</p> <hr /> <div> 48<br /> <br /> O 1.96305724502970 0.345151778062836 -1.63555193380482<br /> H 1.46347796835101 -0.414494619620215 -1.93486737890698<br /> H 2.70680437202650 -2.798954208678256E-002 -1.16243714312782<br /> O 1.10967404821886 1.43116703239216 4.01822481456887<br /> H 1.39078872700965 2.02440183757538 3.32160523246977<br /> H 1.86915634760517 0.870665239126722 4.17714685690865<br /> O 4.18070750510627 1.15298158784601 1.86435012997656<br /> H 3.50510480905368 1.82888976994081 1.81011946208361<br /> H 4.00198284219717 0.700621232210744 2.68876473585998<br /> O 4.03109543032885 -0.535657345224005 -0.138186370528703<br /> H 4.09244666515860 8.604320563952672E-002 0.587042069286775<br /> H 4.88684521290006 -0.491928697060966 -0.564814960564003<br /> O -0.947165122781781 -3.52350867571911 0.871593521326156<br /> H -0.180982438355823 -3.79643002457881 0.366905627377056<br /> H -1.38160903748535 -2.87562279730588 0.316855553988329<br /> O 0.485240662437472 -1.80670034214232 -2.16857684606023<br /> H 0.813894881871241 -2.60013778116931 -1.74587686584374<br /> H -0.388441444008097 -1.68168289685573 -1.79806091640647<br /> O -1.79544505710679 -1.54304607365367 -0.742098483169818<br /> H -1.73737634760898 -0.734110837186334 -0.233685612507464<br /> H -2.66821037691030 -1.51782744546634 -1.13436950710221<br /> O 3.32229424552633 -2.97538502294934 0.737992729273321<br /> H 3.09892950607492 -2.81299362604056 1.65449099236833<br /> H 3.60519162156011 -2.12358644969823 0.405366656758062<br /> O 3.29386105936609 -0.162206474418698 4.03638078822264<br /> H 3.83362550483647 -0.303986492443787 4.81405977647628<br /> H 3.03278728584760 -1.04126941576774 3.76193467547201<br /> O -1.60174906479462 0.647944023681044 0.689004723573297<br /> H -1.41745022862089 0.438940727528117 1.60474671783728<br /> H -0.864335223392070 1.19281136461178 0.414100656358290<br /> O 1.27172363284457 -3.87218674596632 -0.632014171087608<br /> H 1.54788877405723 -4.71824261681375 -0.984369271887827<br /> H 2.02502121142476 -3.56479697890504 -0.127746258081465<br /> O -0.131571413239777 -2.51995417755490 3.20101615112612<br /> H -0.506457799145660 -1.63931240329497 3.18828422404903<br /> H -0.494008788841470 -2.94632051189041 2.42443213339938<br /> O 0.527279174671309 2.02728037253725 -0.244587013469227<br /> H 0.281155679645445 2.66803340354959 -0.911738133771887<br /> H 1.05487425593456 1.38175880784594 -0.714881791902556<br /> O 2.47913686098850 -2.58554498103932 3.27650292298066<br /> H 2.63663718617394 -3.34823031484354 3.83304274010319<br /> H 1.52575864155417 -2.52584065865810 3.21537025189906<br /> O 2.00307767533710 2.75537680647891 1.85437803831502<br /> H 2.05436900877860 3.71036544320715 1.81440627690692<br /> H 1.44942744748573 2.51349500153407 1.11195197700447<br /> O -0.975080186439400 4.563403563219657E-002 3.23200859672035<br /> H -1.65853175856781 0.238963595922839 3.87368567169606<br /> H -0.217747156551664 0.550327124469443 3.52859485196043<br /> <br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP5Pn15.xyz&diff=9096 2009-10-06T09:16:01Z

<p>Briesta: ClustersTIP5Pn15.xyz webpage created</p> <hr /> <div> 45<br /> <br /> O -1.17455114291898 -4.02074670409167 -0.797614706291171<br /> H -1.54513543515850 -3.66343838056609 -1.60460286181826<br /> H -1.65846155267755 -4.83341996060703 -0.650561204638356<br /> O -0.329627815916633 1.24590583662019 -6.64811060767521<br /> H -0.568238911526313 2.15197251572867 -6.45230520188257<br /> H -1.05696840671464 0.726709302301695 -6.30512013753703<br /> O -2.26360538825933 -2.90064208854616 -2.92156868066072<br /> H -2.03122729559746 -3.10572034313742 -3.82720391099409<br /> H -2.04585536647830 -1.97388204533326 -2.82190630463679<br /> O 1.47654578248733 0.386491757889738 -0.349347851527835<br /> H 0.561528336567064 0.647647736355035 -0.245557353649990<br /> H 1.59768375755049 0.307359874908717 -1.29554845127919<br /> O 1.34444609753954 -0.333402887025171 -2.98029705180096<br /> H 1.74482417467914 -1.20278823012602 -2.99021468376417<br /> H 1.61486875614823 6.480095922212065E-002 -3.80766463723154<br /> O -1.43905108143492 -2.76087933471099 -5.51241980241027<br /> H -0.482938740627231 -2.73133682739015 -5.54717999361775<br /> H -1.68716867570583 -3.34740074825529 -6.22702607844173<br /> O 1.80905673310328 5.135453761460971E-002 -5.64787030860299<br /> H 2.56091215556355 0.397677980045867 -6.12850045311745<br /> H 1.05527351366809 0.510655202954280 -6.01812102878163<br /> O 1.62204733023005 -1.93857620731046 0.902153745661263<br /> H 2.28108812650260 -1.87858179587313 1.59374447602213<br /> H 1.67361242916137 -1.09760488088358 0.447906998203037<br /> O -2.18315501478890 -0.140725987195189 -5.37671559859643<br /> H -2.06665049001930 -4.932344951385048E-002 -4.43103906262339<br /> H -2.07723029522812 -1.07755580351167 -5.54212928582557<br /> O 1.51856760363902 -3.92278618273688 -0.943126293057324<br /> H 0.578630393522450 -4.10226564063741 -0.919952944003888<br /> H 1.66145105461221 -3.29923503598289 -0.231086880035733<br /> O -1.32065315879922 -0.409009060154062 -2.78415441927890<br /> H -0.367598594849941 -0.400201025508563 -2.87270528340501<br /> H -1.48753582399317 1.758369942770682E-002 -1.94367798748172<br /> O -1.10214077061581 -2.00227621161683 1.01132964058633<br /> H -0.171908127349342 -2.07951454326235 1.22330442305452<br /> H -1.28029653050250 -2.74767307887158 0.437852636354817<br /> O 2.37951896425751 -2.79044573293629 -3.15615572509768<br /> H 3.31595114091038 -2.98551344283696 -3.12044569905987<br /> H 2.00149709671614 -3.29578686964770 -2.43646020469748<br /> O 1.18706332800636 -2.60487383907041 -5.59790064413263<br /> H 1.60180131001543 -2.85753373368783 -4.77304476411037<br /> H 1.45749221289359 -1.69684584359969 -5.73422825152172<br /> O -1.27550302792208 0.348169234722032 -0.185280065663097<br /> H -1.31242119463954 -0.496992205054213 0.262571504120814<br /> H -1.89946745626087 0.898216050999267 0.288374588011365<br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP5Pn14.xyz&diff=9095 2009-10-06T09:14:29Z

<p>Briesta: ClustersTIP5Pn14.xyz webpage created</p> <hr /> <div> 42<br /> <br /> O -1.74644767580288 8.890332503750983E-002 -5.26801427057183<br /> H -2.28277508938203 -0.695026370229962 -5.14952808066899<br /> H -2.22668089503274 0.613682464289832 -5.90849436318210<br /> O -0.492437620300168 -0.878033037023259 -0.272936575026978<br /> H -0.246121840128755 -0.696766591988520 0.634093110936697<br /> H 3.069097006110999E-002 -0.265974581559567 -0.790578115012293<br /> O 0.845715672115748 0.826945936672062 -1.87222829606287<br /> H 1.38099237999330 0.324557862139628 -2.48648956575819<br /> H 1.41207297605075 1.54637051594933 -1.59312344499871<br /> O -1.65711951459857 1.25809847156049 -2.82549425797946<br /> H -0.744947576523264 1.21670827417994 -2.53833394417360<br /> H -1.64675943361031 0.894284316380729 -3.71079859440231<br /> O -2.11655714178695 -4.28190882547323 -2.27068054107493<br /> H -1.96635872125905 -4.41179949061901 -3.20705690154932<br /> H -2.85179490723197 -3.67048040368196 -2.22810646251056<br /> O 1.95001958626169 -3.16848739331671 -3.03321600101846<br /> H 2.65002317107493 -3.74823486097311 -2.73301657751642<br /> H 1.27741761703085 -3.23331473150023 -2.35525151368363<br /> O -1.74208514473877 -4.25251332476884 -4.94951983615872<br /> H -1.87886535839560 -5.02550235745895 -5.49725240536485<br /> H -0.838857205253830 -3.98970860524854 -5.12656448478725<br /> O -4.00157160046251 -2.35947669079909 -2.45942682183899<br /> H -3.66598681078453 -1.60901512076531 -1.96909823842215<br /> H -4.90277817833162 -2.46234352423498 -2.15368680571309<br /> O 0.729255180368308 -0.791330030119039 -5.78610572138624<br /> H 0.966670577251453 -0.393146285191170 -6.62355152469197<br /> H -0.143479498112366 -0.447376769907168 -5.59567942424426<br /> O 0.134256907720079 -3.36243442040346 -1.15113323945721<br /> H -0.149627159415578 -2.52107606012278 -0.793701029256895<br /> H -0.670836944472718 -3.77325010241963 -1.46623037281023<br /> O -3.26942367252437 -2.03479283544979 -5.03262792908691<br /> H -2.78342846456057 -2.85319698789822 -5.13389559405332<br /> H -3.67380400406110 -2.10127756021780 -4.16759141672740<br /> O -3.00321665021847 -0.339303639730855 -1.13833646674783<br /> H -2.20620314034352 -0.609209085416267 -0.682099297785772<br /> H -2.71697455151866 0.356198706452042 -1.73042918437097<br /> O 2.26178245541897 -0.549895987062333 -3.58248900472522<br /> H 1.82364656501433 -0.554471057191182 -4.43351653021955<br /> H 2.31412071973938 -1.47294318561148 -3.33454462746522<br /> O 0.719289211008502 -3.47014049595116 -5.40920648569210<br /> H 1.23346503593474 -3.49747469179788 -4.60229391194251<br /> H 0.745253068138612 -2.55221620493053 -5.67934110574951<br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP5Pn13.xyz&diff=9094 2009-10-06T09:12:46Z

<p>Briesta: ClustersTIP5Pn13.xyz webpage created</p> <hr /> <div> 39 <br /> <br /> O -1.04378016720959 3.17904251995294 -1.29068733542532<br /> H -1.92605959118627 3.51506265632506 -1.44850154535643<br /> H -1.15984073961295 2.50532846985618 -0.620708857329206<br /> O 1.74554133099950 0.146686071364729 -1.98436484832662<br /> H 2.13907787215742 -0.379071144576245 -2.68074131227109<br /> H 1.30450433776620 0.861518109486455 -2.44342188917319<br /> O 3.93294776625861 -0.623405531694691 1.37659669091985<br /> H 3.04475311504435 -0.794132353309505 1.68995663222062<br /> H 4.45498630486802 -0.530962378622644 2.17356712106956<br /> O 0.638125723123040 2.19890011924214 -3.16899166253687<br /> H -7.763380014970822E-002 2.53326792878083 -2.62851195739983<br /> H 1.26385305878870 2.92194184034926 -3.21267014483135<br /> O 2.41987916497120 4.21174196222609 -2.83673789434802<br /> H 2.65757509258173 4.84524379991090 -3.51379616844537<br /> H 3.25538355652455 3.84563710051260 -2.54668362218305<br /> O 4.66167190720406 3.16713967714825 -1.87509661913594<br /> H 4.35180811333720 2.44144633150405 -1.33326137091513<br /> H 5.20406984216182 3.69177872137542 -1.28620767179332<br /> O 2.20980131530992 3.17514921019210 1.33081441920829<br /> H 1.83105592184950 3.83533019106576 0.750344921041893<br /> H 2.70501686431476 2.59917342590979 0.748366743600814<br /> O 5.820039672373742E-002 -0.863462894163355 -0.166238298632787<br /> H -0.319202291208974 -1.65898230478743 -0.541668608194817<br /> H 0.679116688155061 -0.557308250076551 -0.827270924011899<br /> O 1.06373251603612 4.69574577575106 -0.543790681995797<br /> H 0.226647768782552 4.28546304117611 -0.761021072368488<br /> H 1.55489666512852 4.68851767815061 -1.36533640326015<br /> O 1.40973469086401 -0.798521027033864 2.17721607960122<br /> H 0.882782015933453 -0.994557783711481 1.40254046536569<br /> H 1.07452746644179 4.209397233031964E-002 2.48904035449888<br /> O -1.36443799381295 1.32160500820510 0.548387048875983<br /> H -0.884891573542587 1.52254892035626 1.35205900549237<br /> H -1.01282564624505 0.478083003314046 0.263656960584078<br /> O 0.423257271932773 1.70033269775169 2.54602482152590<br /> H 0.241083783790185 2.10429003668176 3.39447230217443<br /> H 1.07917913587715 2.27037122937260 2.14470896120694<br /> O 3.42357514528374 1.40114174194790 -0.289869088839903<br /> H 2.81777982735449 0.926917940693790 -0.859391395668577<br /> H 3.80707813513661 0.724932441549370 0.268609449427050<br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP5Pn12.xyz&diff=9093 2009-10-06T09:10:57Z

<p>Briesta: ClustersTIP5Pn12.xyz webpage created</p> <hr /> <div> 36<br /> <br /> O -2.71085364800238 -0.365379924861377 -0.505170382233356<br /> H -2.09130391174772 -0.125505946513661 -1.19426430739506<br /> H -3.57119250763741 -0.174861783658052 -0.879004200059776<br /> O -1.84400109701078 0.738278826640180 1.80306749288898<br /> H -1.79119409960544 -7.210130014191884E-002 2.30975014506686<br /> H -2.25979827428231 0.480284881217867 0.980398865570054<br /> O 2.28072899455269 -2.47193942364838 0.232269015604678<br /> H 2.60106598501264 -1.89976546269508 -0.465035085793285<br /> H 1.57571066155219 -2.97516218343051 -0.175097948012644<br /> O -1.95323571424734 -2.78690150669099 0.427331262974433<br /> H -1.70804062380383 -2.52905217153131 1.31593968452830<br /> H -2.34608034346430 -2.00029766687091 4.896723805657399E-002<br /> O 1.16434333291445 1.38239163696281 -1.24061686516516<br /> H 1.45636585578869 2.27458003725398 -1.42757820714901<br /> H 1.01214537224308 1.37275575228119 -0.295643442591686<br /> O 1.47762263796750 -1.08516440541619 2.30411861586151<br /> H 2.20214827439799 -1.15581434743984 2.92565142008297<br /> H 1.76473090457085 -1.58899174060287 1.54256842155843<br /> O 0.725498558189153 1.35372162024218 1.34572700994044<br /> H -0.210498432592858 1.34290011164684 1.54578791835357<br /> H 1.06765694625377 0.559122141904994 1.75532577138833<br /> O 0.111364973721333 -3.60570973423938 -0.967670281950314<br /> H -0.645617584848620 -3.30210822534837 -0.466635983028234<br /> H 7.186230238313232E-003 -4.55639017825064 -1.00748637991561<br /> O 2.59841118068190 -0.824986647856559 -1.85565769905384<br /> H 2.25036111093385 4.096032321590293E-002 -1.64298698852896<br /> H 1.99080546466127 -1.17437624234496 -2.50755803192585<br /> O -1.09514638070657 -1.70194867447481 2.75377466580349<br /> H -0.154590992192186 -1.54490936624717 2.67055173816759<br /> H -1.19683661409177 -2.09672367671044 3.61982526069981<br /> O 0.431296520369855 -1.95287215300024 -3.06101487706787<br /> H 0.346273727698786 -2.43401753087278 -3.88412002767418<br /> H 0.275527487186406 -2.60938557393857 -2.38207601729823<br /> O -0.997274496723834 0.247132958227507 -2.40056658571827<br /> H -0.282501286744567 0.781567170790993 -2.05457356611537<br /> H -0.565073063540742 -0.526534736180910 -2.76232901972654<br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=Water_clusters:_TIP5P_model&diff=9092 2009-10-06T09:09:43Z

<p>Briesta: adding TIP5P structures and energies</p> <hr /> <div>The following clusters are for the classical [[TIP5P | TIP5P model]] of [[water]] at a [[temperature]] of 0K.<br /> The structures and energies shown here were calculated by Dr. Javier Hernández Rojas and [[User:Briesta |Dr. Briesta Sigoñe González González]] of the [http://www.ull.es/ Universidad de La Laguna].<br /> :{| border=&quot;2&quot; cellpadding=&quot;5&quot; cellspacing=&quot;0&quot;<br /> |- <br /> |<br /> n=2{{Jmol_general|ClustersTIP5Pn2.xyz|&lt;nowiki&gt; Energy= -28.38784 kJ/mol&lt;/nowiki&gt;}} || <br /> n=3{{Jmol_general|ClustersTIP5Pn3.xyz|&lt;nowiki&gt; Energy= -62.72759 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=4{{Jmol_general|ClustersTIP5Pn4.xyz|&lt;nowiki&gt; Energy= -118.95539 kJ/mol&lt;/nowiki&gt;}}<br /> |- <br /> |<br /> n=5{{Jmol_general|ClustersTIP5Pn5.xyz|&lt;nowiki&gt; Energy= -159.50193 kJ/mol&lt;/nowiki&gt;}} || <br /> n=6{{Jmol_general|ClustersTIP5Pn6.xyz|&lt;nowiki&gt; Energy= -197.93717 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=7{{Jmol_general|ClustersTIP5Pn7.xyz|&lt;nowiki&gt; Energy= -242.06710 kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=8{{Jmol_general|ClustersTIP5Pn8.xyz|&lt;nowiki&gt; Energy= -303.19838 kJ/mol&lt;/nowiki&gt;}} || <br /> n=9{{Jmol_general|ClustersTIP5Pn9.xyz|&lt;nowiki&gt; Energy= -349.53997 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=10{{Jmol_general|ClustersTIP5Pn10.xyz|&lt;nowiki&gt; Energy= -399.04320 kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=11{{Jmol_general|ClustersTIP5Pn11.xyz|&lt;nowiki&gt; Energy= -440.58601 kJ/mol&lt;/nowiki&gt;}} || <br /> n=12{{Jmol_general|ClustersTIP5Pn12.xyz|&lt;nowiki&gt; Energy= -494.89997 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=13{{Jmol_general|ClustersTIP5Pn13.xyz|&lt;nowiki&gt; Energy= -535.47923 kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=14{{Jmol_general|ClustersTIP5Pn14.xyz|&lt;nowiki&gt; Energy= -591.64220 kJ/mol&lt;/nowiki&gt;}} || <br /> n=15{{Jmol_general|ClustersTIP5Pn15.xyz|&lt;nowiki&gt; Energy= -631.89943 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=16{{Jmol_general|ClustersTIP5Pn16.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} |- <br /> |<br /> n=17{{Jmol_general|ClustersTIP5Pn17.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=18{{Jmol_general|ClustersTIP5Pn18.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=19{{Jmol_general|ClustersTIP5Pn19.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |}<br /> ==Related reading==<br /> * [http://dx.doi.org/10.1016/j.cplett.2005.09.019 T. James, D.J. Wales and J. Hernández-Rojas &quot; Global minima for water clusters (H2O)n, n &lt; 21, described by a five-site empirical potential&quot;, Chemical Physics Letter, 415, 302 (2005)]<br /> <br /> [[category: water]]<br /> [[category: contains Jmol]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP5Pn11.xyz&diff=9090 2009-10-05T13:17:52Z

<p>Briesta: ClustersTIP5Pn11.xyz webpage created</p> <hr /> <div> 33<br /> <br /> O -4.76254402560364 1.26268878817652 0.501319762963668<br /> H -3.81297535339227 1.32225630435827 0.606214408427655<br /> H -5.01889909313006 2.11464851740271 0.148221280941010<br /> O -1.14768630412620 1.10795615424945 3.13111852290199<br /> H -1.53718848778062 1.66695883983471 3.80345466302332<br /> H -1.28568697303094 0.216341000261247 3.45082162178717<br /> O -7.10428649045838 3.80645942431667 2.26367731765393<br /> H -7.97528205902592 4.19596010170164 2.34040919322537<br /> H -6.62384480680719 4.14194123405672 3.02055219689111<br /> O -3.15330731176713 4.90206412585130 3.71768821773086<br /> H -2.65911185930545 5.70683807219258 3.87370612994872<br /> H -3.08517990829773 4.75775819369075 2.77388405705125<br /> O -5.13388308421614 1.92517987938542 5.00898626480373<br /> H -5.46632254213644 1.57153322306691 4.18397118120299<br /> H -5.47934448634320 1.33566239556704 5.67932751729323<br /> O -5.74051822341021 4.51858319073169 4.39472171261205<br /> H -5.60323902088700 3.70268021611070 4.87606212794777<br /> H -4.85796394434933 4.83156004193561 4.19628967387292<br /> O -6.26264339381152 1.18946226536722 2.73920686280071<br /> H -6.77019969380495 1.95465412288590 2.46883700057410<br /> H -5.69900655891568 0.998239822164211 1.98955405353471<br /> O -2.51059042008442 2.54484857497258 4.88648330927568<br /> H -3.40458562665040 2.22674366827199 5.01223575595724<br /> H -2.61742071425415 3.43972451907499 4.56396792702117<br /> O -2.98855899050297 4.45217608088550 1.13187423490092<br /> H -3.84975942630433 4.38051414257984 0.720255218272468<br /> H -2.57511702563361 3.60367836606233 0.972659887239722<br /> O -5.44701927028154 3.87232731250124 0.154494822374054<br /> H -5.86396453587268 4.31569513895882 -0.584297066346825<br /> H -6.08580204546350 3.93654206179439 0.864470083196855<br /> O -2.15380410732882 1.90187064015600 0.824443408575886<br /> H -1.80422276491309 1.59088643733455 1.65949643054914<br /> H -1.48782662592322 1.66050863212759 0.180665330184351<br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP5Pn10.xyz&diff=9089 2009-10-05T13:16:44Z

<p>Briesta: ClustersTIP5Pn10.xyz webpage created</p> <hr /> <div> 30<br /> <br /> O -0.355415053773264 2.16336988337396 -1.54673531645337<br /> H 0.167639615229778 1.41073198606738 -1.82274590981599<br /> H -1.24187553466157 1.81613539383164 -1.44749891198454<br /> O 2.17494833764467 -0.827323674483904 0.214054906920311<br /> H 2.27341529321703 -8.874685020569417E-002 0.814921258262915<br /> H 1.61769232990531 -1.44705442085602 0.684832330673616<br /> O -1.93112841985314 1.71828375501605 1.84062652634942<br /> H -1.24872700271017 2.37103254101467 1.68416833022367<br /> H -1.50145346230176 1.04300307363048 2.36560964138934<br /> O -1.33742640565046 -1.46656555461588 -0.948666927639217<br /> H -1.92471252275699 -0.718862764318635 -0.837908664236442<br /> H -0.658117632111389 -1.15187677979258 -1.54510837830257<br /> O 0.867287309606389 -0.203975615293407 -1.98116405167609<br /> H 1.41555548954054 -0.386733450879121 -1.21812184099568<br /> H 1.43018944660861 -0.392946453236837 -2.73193901492516<br /> O 1.82382894074712 1.13411253737568 2.01189890950960<br /> H 1.14169553061505 0.776235087086009 2.58009744895871<br /> H 1.42393442801831 1.90786030260537 1.61487168957649<br /> O -2.59024517601229 0.895002550144826 -0.575812807159849<br /> H -3.52362747455821 1.05300880290847 -0.717457954359041<br /> H -2.43742918039251 1.15759717233953 0.331889332726084<br /> O -5.513545150274653E-002 -2.14788135500637 1.24520158263446<br /> H -0.581398240850148 -1.92988968306373 0.475942883373743<br /> H -0.207912478280684 -3.08264296366518 1.38344684997782<br /> O 0.272997688033686 3.03008013580877 0.863824926522855<br /> H 0.503935653135574 3.95755397248767 0.811942584371915<br /> H 0.125969511457709 2.76816989150740 -4.503016539173832E-002<br /> O -0.361898676705387 -0.148393184349875 3.01619432896175<br /> H -0.314918006875821 -0.917247981104671 2.44796289983639<br /> H -0.498589787854814 -0.506270705964403 3.89338932355083<br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=Water_clusters:_TIP5P_model&diff=9088 2009-10-05T13:15:13Z

<p>Briesta: adding TIP5P structures and energies</p> <hr /> <div>The following clusters are for the classical [[TIP5P | TIP5P model]] of [[water]] at a [[temperature]] of 0K.<br /> The structures and energies shown here were calculated by Dr. Javier Hernández Rojas and [[User:Briesta |Dr. Briesta Sigoñe González González]] of the [http://www.ull.es/ Universidad de La Laguna].<br /> :{| border=&quot;2&quot; cellpadding=&quot;5&quot; cellspacing=&quot;0&quot;<br /> |- <br /> |<br /> n=2{{Jmol_general|ClustersTIP5Pn2.xyz|&lt;nowiki&gt; Energy= -28.38784 kJ/mol&lt;/nowiki&gt;}} || <br /> n=3{{Jmol_general|ClustersTIP5Pn3.xyz|&lt;nowiki&gt; Energy= -62.72759 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=4{{Jmol_general|ClustersTIP5Pn4.xyz|&lt;nowiki&gt; Energy= -118.95539 kJ/mol&lt;/nowiki&gt;}}<br /> |- <br /> |<br /> n=5{{Jmol_general|ClustersTIP5Pn5.xyz|&lt;nowiki&gt; Energy= -159.50193 kJ/mol&lt;/nowiki&gt;}} || <br /> n=6{{Jmol_general|ClustersTIP5Pn6.xyz|&lt;nowiki&gt; Energy= -197.93717 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=7{{Jmol_general|ClustersTIP5Pn7.xyz|&lt;nowiki&gt; Energy= -242.06710 kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=8{{Jmol_general|ClustersTIP5Pn8.xyz|&lt;nowiki&gt; Energy= -303.19838 kJ/mol&lt;/nowiki&gt;}} || <br /> n=9{{Jmol_general|ClustersTIP5Pn9.xyz|&lt;nowiki&gt; Energy= -349.53997 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=10{{Jmol_general|ClustersTIP5Pn10.xyz|&lt;nowiki&gt; Energy= -399.04320 kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=11{{Jmol_general|ClustersTIP5Pn11.xyz|&lt;nowiki&gt; Energy= -440.58601 kJ/mol&lt;/nowiki&gt;}} || <br /> n=12{{Jmol_general|ClustersTIP5Pn12.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=13{{Jmol_general|ClustersTIP5Pn13.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=14{{Jmol_general|ClustersTIP5Pn14.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=15{{Jmol_general|ClustersTIP5Pn15.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=16{{Jmol_general|ClustersTIP5Pn16.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} |- <br /> |<br /> n=17{{Jmol_general|ClustersTIP5Pn17.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=18{{Jmol_general|ClustersTIP5Pn18.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=19{{Jmol_general|ClustersTIP5Pn19.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |}<br /> ==Related reading==<br /> * [http://dx.doi.org/10.1016/j.cplett.2005.09.019 T. James, D.J. Wales and J. Hernández-Rojas &quot; Global minima for water clusters (H2O)n, n &lt; 21, described by a five-site empirical potential&quot;, Chemical Physics Letter, 415, 302 (2005)]<br /> <br /> [[category: water]]<br /> [[category: contains Jmol]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP5Pn9.xyz&diff=9079 2009-10-05T08:09:53Z

<p>Briesta: ClustersTIP5Pn9.xyz webpage created</p> <hr /> <div> 27 <br /> <br /> O 0.373908982388573 -3.09025748028605 0.868685654619534<br /> H 0.698950616484033 -3.40881704581495 1.71076616038542<br /> H 1.06408553137097 -2.50892670072464 0.549400993469621<br /> O -1.20832879646176 0.747597343885272 1.80484741004662<br /> H -1.56404555680767 1.34931998582257 1.15091523660250<br /> H -1.50914132360025 -0.116754602359533 1.52442027973338<br /> O 2.12971110034478 -1.22884210809700 0.197645096048878<br /> H 2.02144140745826 -0.464994741630923 0.764254938199044<br /> H 1.94093507214727 -0.903435806802932 -0.682528857855935<br /> O -1.80904553106517 -1.61062060399693 0.604843415527128<br /> H -1.04914559392161 -2.18139410864220 0.718867670843812<br /> H -2.56152775038134 -2.17374011359904 0.786223586424757<br /> O -1.59927389262476 2.17986364520177 -0.505412558534204<br /> H -0.673519011076136 2.38332101554241 -0.638884790175510<br /> H -2.05664108727502 2.99405755543029 -0.715496743281389<br /> O -1.45438454746164 -0.273484413596737 -1.72285570611629<br /> H -1.66916081936277 -0.847855401987606 -0.987872060312183<br /> H -1.74047819606105 0.595129437058966 -1.44020354964743<br /> O 1.41067491259647 0.995393879237966 1.56780682000244<br /> H 1.78568251115877 1.26899555713216 2.40491091254432<br /> H 0.477548259255487 0.881979404559505 1.74848234306633<br /> O 1.15860723805491 -6.317461702171975E-002 -2.04884183853274<br /> H 0.215041355738434 -0.216345567012120 -1.99930473442167<br /> H 1.39657976540627 -0.317728085379717 -2.94035933519182<br /> O 1.02503633422860 2.36783295467343 -0.774505793061366<br /> H 1.38497597987155 2.08542397196195 6.627982578248892E-002<br /> H 1.27720203219155 1.67735221923827 -1.38759685778188<br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=Water_clusters:_TIP5P_model&diff=9078 2009-10-05T08:08:41Z

<p>Briesta: adding TIP5P structures and energies</p> <hr /> <div>The following clusters are for the classical [[TIP5P | TIP5P model]] of [[water]] at a [[temperature]] of 0K.<br /> The structures and energies shown here were calculated by Dr. Javier Hernández Rojas and [[User:Briesta |Dr. Briesta Sigoñe González González]] of the [http://www.ull.es/ Universidad de La Laguna].<br /> :{| border=&quot;2&quot; cellpadding=&quot;5&quot; cellspacing=&quot;0&quot;<br /> |- <br /> |<br /> n=2{{Jmol_general|ClustersTIP5Pn2.xyz|&lt;nowiki&gt; Energy= -28.38784 kJ/mol&lt;/nowiki&gt;}} || <br /> n=3{{Jmol_general|ClustersTIP5Pn3.xyz|&lt;nowiki&gt; Energy= -62.72759 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=4{{Jmol_general|ClustersTIP5Pn4.xyz|&lt;nowiki&gt; Energy= -118.95539 kJ/mol&lt;/nowiki&gt;}}<br /> |- <br /> |<br /> n=5{{Jmol_general|ClustersTIP5Pn5.xyz|&lt;nowiki&gt; Energy= -159.50193 kJ/mol&lt;/nowiki&gt;}} || <br /> n=6{{Jmol_general|ClustersTIP5Pn6.xyz|&lt;nowiki&gt; Energy= -197.93717 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=7{{Jmol_general|ClustersTIP5Pn7.xyz|&lt;nowiki&gt; Energy= -242.06710 kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=8{{Jmol_general|ClustersTIP5Pn8.xyz|&lt;nowiki&gt; Energy= -303.19838 kJ/mol&lt;/nowiki&gt;}} || <br /> n=9{{Jmol_general|ClustersTIP5Pn9.xyz|&lt;nowiki&gt; Energy= -349.53997 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=10{{Jmol_general|ClustersTIP5Pn10.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=11{{Jmol_general|ClustersTIP5Pn11.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=12{{Jmol_general|ClustersTIP5Pn12.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=13{{Jmol_general|ClustersTIP5Pn13.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=14{{Jmol_general|ClustersTIP5Pn14.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=15{{Jmol_general|ClustersTIP5Pn15.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=16{{Jmol_general|ClustersTIP5Pn16.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} |- <br /> |<br /> n=17{{Jmol_general|ClustersTIP5Pn17.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=18{{Jmol_general|ClustersTIP5Pn18.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=19{{Jmol_general|ClustersTIP5Pn19.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |}<br /> ==Related reading==<br /> * [http://dx.doi.org/10.1016/j.cplett.2005.09.019 T. James, D.J. Wales and J. Hernández-Rojas &quot; Global minima for water clusters (H2O)n, n &lt; 21, described by a five-site empirical potential&quot;, Chemical Physics Letter, 415, 302 (2005)]<br /> <br /> [[category: water]]<br /> [[category: contains Jmol]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=Water_clusters:_TIP5P_model&diff=9057 2009-10-01T08:28:05Z

<p>Briesta: adding TIP5P structures and energies</p> <hr /> <div>The following clusters are for the classical [[TIP5P | TIP5P model]] of [[water]] at a [[temperature]] of 0K.<br /> The structures and energies shown here were calculated by Dr. Javier Hernández Rojas and [[User:Briesta |Dr. Briesta Sigoñe González González]] of the [http://www.ull.es/ Universidad de La Laguna].<br /> :{| border=&quot;2&quot; cellpadding=&quot;5&quot; cellspacing=&quot;0&quot;<br /> |- <br /> |<br /> n=2{{Jmol_general|ClustersTIP5Pn2.xyz|&lt;nowiki&gt; Energy= -28.38784 kJ/mol&lt;/nowiki&gt;}} || <br /> n=3{{Jmol_general|ClustersTIP5Pn3.xyz|&lt;nowiki&gt; Energy= -62.72759 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=4{{Jmol_general|ClustersTIP5Pn4.xyz|&lt;nowiki&gt; Energy= -118.95539 kJ/mol&lt;/nowiki&gt;}}<br /> |- <br /> |<br /> n=5{{Jmol_general|ClustersTIP5Pn5.xyz|&lt;nowiki&gt; Energy= -159.50193 kJ/mol&lt;/nowiki&gt;}} || <br /> n=6{{Jmol_general|ClustersTIP5Pn6.xyz|&lt;nowiki&gt; Energy= -197.93717 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=7{{Jmol_general|ClustersTIP5Pn7.xyz|&lt;nowiki&gt; Energy= -242.06710 kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=8{{Jmol_general|ClustersTIP5Pn8.xyz|&lt;nowiki&gt; Energy= -303.19838 kJ/mol&lt;/nowiki&gt;}} || <br /> n=9{{Jmol_general|ClustersTIP5Pn9.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=10{{Jmol_general|ClustersTIP5Pn10.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=11{{Jmol_general|ClustersTIP5Pn11.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=12{{Jmol_general|ClustersTIP5Pn12.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=13{{Jmol_general|ClustersTIP5Pn13.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=14{{Jmol_general|ClustersTIP5Pn14.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=15{{Jmol_general|ClustersTIP5Pn15.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=16{{Jmol_general|ClustersTIP5Pn16.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} |- <br /> |<br /> n=17{{Jmol_general|ClustersTIP5Pn17.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=18{{Jmol_general|ClustersTIP5Pn18.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=19{{Jmol_general|ClustersTIP5Pn19.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |}<br /> ==Related reading==<br /> * [http://dx.doi.org/10.1016/j.cplett.2005.09.019 T. James, D.J. Wales and J. Hernández-Rojas &quot; Global minima for water clusters (H2O)n, n &lt; 21, described by a five-site empirical potential&quot;, Chemical Physics Letter, 415, 302 (2005)]<br /> <br /> [[category: water]]<br /> [[category: contains Jmol]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP5Pn7.xyz&diff=9056 2009-10-01T08:25:56Z

<p>Briesta: resaved</p> <hr /> <div> 21<br /> <br /> O 0.441565871153955 2.55016198374848 1.25745057750681<br /> H 0.178884632812538 3.04845396064621 2.03135981744333<br /> H -0.381509359239458 2.23420982852354 0.884686255719042<br /> O -0.826519924029178 -1.16494838029456 1.43688197146097<br /> H -1.21895206902650 -1.73920961031164 2.09449347542696<br /> H -0.728158714426926 -1.71892430907771 0.662499907069767<br /> O 1.64256034131201 -0.633642508263246 -1.32026944938177<br /> H 2.53092089930570 -0.589786568182407 -1.67399817933894<br /> H 1.73277350313747 -0.353213816915122 -0.409526251011019<br /> O 1.63187850422362 0.113830743708235 1.20078005070313<br /> H 1.42832650703084 1.04271539164281 1.31019547076191<br /> H 0.876025631520611 -0.342635092743432 1.57031653585098<br /> O -0.449106697218102 -2.41611132280830 -0.861291974491038<br /> H 0.417042294279652 -2.11232815749289 -1.13283120162907<br /> H -1.04318142193199 -2.07691965616772 -1.53081125995939<br /> O -1.66373572026001 1.21142196224495 0.370881325660721<br /> H -1.52450613548282 0.969417822509058 -0.544695518711070<br /> H -1.59590275600547 0.385738935505937 0.850337337398911<br /> O -0.788722375182296 0.336652821664444 -2.04664200145882<br /> H 0.130261173954441 0.117656183363522 -1.89255907669008<br /> H -0.768667797038326 0.957135561800078 -2.77522337780987<br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP5Pn8.xyz&diff=9055 2009-10-01T08:25:30Z

<p>Briesta: resaved</p> <hr /> <div> 24 <br /> <br /> O 0.175313118084485 2.50495585042064 -0.140377262917913<br /> H 0.221260314607378 3.45913856320620 -7.991202803678979E-002<br /> H 0.651940902298445 2.19252458247307 0.628677024502882<br /> O 1.35586107150644 0.716175089029978 -1.85465575514432<br /> H 0.970747062016625 1.51149120386805 -1.48670016536494<br /> H 0.605559388337342 0.156154095867368 -2.05379317083290<br /> O 0.485002248484933 -2.14795138335588 0.421123707474226<br /> H 9.005872888527083E-002 -1.78410481839998 1.21350438137558<br /> H 1.37480418110064 -1.79522725102379 0.412754355033980<br /> O -0.769704761949137 -1.00232757110319 -1.60787437781625<br /> H -0.352584576992941 -1.53561287072917 -0.931228695511778<br /> H -1.15215921026855 -1.63808763030245 -2.21266325086535<br /> O -1.90582325556334 0.744411731309287 0.178271600985774<br /> H -1.76118018798881 0.176643116956332 -0.578662360753757<br /> H -1.39599236939447 1.53198044653713 -1.156997817688407E-002<br /> O 1.41213355798954 1.29295010879856 1.86084582189939<br /> H 2.04754825556044 0.701556052878943 1.45744394831651<br /> H 0.762802642358896 0.712677892422471 2.25819372460507<br /> O -0.691521801022433 -0.434130756168465 2.21299182938102<br /> H -1.27683393757289 -0.586818365522312 2.95483280670224<br /> H -1.24307127747395 -1.036623792803687E-002 1.55538355161769<br /> O 2.63308710358199 -0.462912148190689 0.140845256878295<br /> H 2.29088876241123 -4.096007307284993E-002 -0.647246476665507<br /> H 3.55490637184380 -0.628647203089073 -5.667174774520506E-002<br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP5Pn8.xyz&diff=9054 2009-10-01T08:25:00Z

<p>Briesta: ClustersTIP5Pn8.xyz webpage created</p> <hr /> <div> 24 Easociation Etip Efiel Salto Threads<br /> <br /> O 0.175313118084485 2.50495585042064 -0.140377262917913<br /> H 0.221260314607378 3.45913856320620 -7.991202803678979E-002<br /> H 0.651940902298445 2.19252458247307 0.628677024502882<br /> O 1.35586107150644 0.716175089029978 -1.85465575514432<br /> H 0.970747062016625 1.51149120386805 -1.48670016536494<br /> H 0.605559388337342 0.156154095867368 -2.05379317083290<br /> O 0.485002248484933 -2.14795138335588 0.421123707474226<br /> H 9.005872888527083E-002 -1.78410481839998 1.21350438137558<br /> H 1.37480418110064 -1.79522725102379 0.412754355033980<br /> O -0.769704761949137 -1.00232757110319 -1.60787437781625<br /> H -0.352584576992941 -1.53561287072917 -0.931228695511778<br /> H -1.15215921026855 -1.63808763030245 -2.21266325086535<br /> O -1.90582325556334 0.744411731309287 0.178271600985774<br /> H -1.76118018798881 0.176643116956332 -0.578662360753757<br /> H -1.39599236939447 1.53198044653713 -1.156997817688407E-002<br /> O 1.41213355798954 1.29295010879856 1.86084582189939<br /> H 2.04754825556044 0.701556052878943 1.45744394831651<br /> H 0.762802642358896 0.712677892422471 2.25819372460507<br /> O -0.691521801022433 -0.434130756168465 2.21299182938102<br /> H -1.27683393757289 -0.586818365522312 2.95483280670224<br /> H -1.24307127747395 -1.036623792803687E-002 1.55538355161769<br /> O 2.63308710358199 -0.462912148190689 0.140845256878295<br /> H 2.29088876241123 -4.096007307284993E-002 -0.647246476665507<br /> H 3.55490637184380 -0.628647203089073 -5.667174774520506E-002<br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP5Pn7.xyz&diff=9053 2009-10-01T08:23:52Z

<p>Briesta: ClustersTIP5Pn7.xyz webpage created</p> <hr /> <div> 21 Easociation Etip Efiel Salto Threads<br /> <br /> O 0.441565871153955 2.55016198374848 1.25745057750681<br /> H 0.178884632812538 3.04845396064621 2.03135981744333<br /> H -0.381509359239458 2.23420982852354 0.884686255719042<br /> O -0.826519924029178 -1.16494838029456 1.43688197146097<br /> H -1.21895206902650 -1.73920961031164 2.09449347542696<br /> H -0.728158714426926 -1.71892430907771 0.662499907069767<br /> O 1.64256034131201 -0.633642508263246 -1.32026944938177<br /> H 2.53092089930570 -0.589786568182407 -1.67399817933894<br /> H 1.73277350313747 -0.353213816915122 -0.409526251011019<br /> O 1.63187850422362 0.113830743708235 1.20078005070313<br /> H 1.42832650703084 1.04271539164281 1.31019547076191<br /> H 0.876025631520611 -0.342635092743432 1.57031653585098<br /> O -0.449106697218102 -2.41611132280830 -0.861291974491038<br /> H 0.417042294279652 -2.11232815749289 -1.13283120162907<br /> H -1.04318142193199 -2.07691965616772 -1.53081125995939<br /> O -1.66373572026001 1.21142196224495 0.370881325660721<br /> H -1.52450613548282 0.969417822509058 -0.544695518711070<br /> H -1.59590275600547 0.385738935505937 0.850337337398911<br /> O -0.788722375182296 0.336652821664444 -2.04664200145882<br /> H 0.130261173954441 0.117656183363522 -1.89255907669008<br /> H -0.768667797038326 0.957135561800078 -2.77522337780987<br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=Water_clusters:_TIP5P_model&diff=9052 2009-09-30T15:01:11Z

<p>Briesta: adding TIP5P structures and energies</p> <hr /> <div>The following clusters are for the classical [[TIP5P | TIP5P model]] of [[water]] at a [[temperature]] of 0K.<br /> The structures and energies shown here were calculated by Dr. Javier Hernández Rojas and [[User:Briesta |Dr. Briesta Sigoñe González González]] of the [http://www.ull.es/ Universidad de La Laguna].<br /> :{| border=&quot;2&quot; cellpadding=&quot;5&quot; cellspacing=&quot;0&quot;<br /> |- <br /> |<br /> n=2{{Jmol_general|ClustersTIP5Pn2.xyz|&lt;nowiki&gt; Energy= -28.38784 kJ/mol&lt;/nowiki&gt;}} || <br /> n=3{{Jmol_general|ClustersTIP5Pn3.xyz|&lt;nowiki&gt; Energy= -62.72759 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=4{{Jmol_general|ClustersTIP5Pn4.xyz|&lt;nowiki&gt; Energy= -118.95539 kJ/mol&lt;/nowiki&gt;}}<br /> |- <br /> |<br /> n=5{{Jmol_general|ClustersTIP5Pn5.xyz|&lt;nowiki&gt; Energy= -159.50193 kJ/mol&lt;/nowiki&gt;}} || <br /> n=6{{Jmol_general|ClustersTIP5Pn6.xyz|&lt;nowiki&gt; Energy= -197.93717 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=7{{Jmol_general|ClustersTIP5Pn7.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=8{{Jmol_general|ClustersTIP5Pn8.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=9{{Jmol_general|ClustersTIP5Pn9.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=10{{Jmol_general|ClustersTIP5Pn10.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=11{{Jmol_general|ClustersTIP5Pn11.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=12{{Jmol_general|ClustersTIP5Pn12.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=13{{Jmol_general|ClustersTIP5Pn13.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=14{{Jmol_general|ClustersTIP5Pn14.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=15{{Jmol_general|ClustersTIP5Pn15.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=16{{Jmol_general|ClustersTIP5Pn16.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} |- <br /> |<br /> n=17{{Jmol_general|ClustersTIP5Pn17.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=18{{Jmol_general|ClustersTIP5Pn18.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=19{{Jmol_general|ClustersTIP5Pn19.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |}<br /> ==Related reading==<br /> * [http://dx.doi.org/10.1016/j.cplett.2005.09.019 T. James, D.J. Wales and J. Hernández-Rojas &quot; Global minima for water clusters (H2O)n, n &lt; 21, described by a five-site empirical potential&quot;, Chemical Physics Letter, 415, 302 (2005)]<br /> <br /> [[category: water]]<br /> [[category: contains Jmol]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP5Pn6.xyz&diff=9051 2009-09-30T14:58:35Z

<p>Briesta: ClustersTIP5Pn6.xyz webpage created</p> <hr /> <div> 18 <br /> <br /> O -2.10057602108943 0.866957919992969 1.84621140952580<br /> H -2.20493251734253 0.538462965023686 2.73920224101617<br /> H -1.27506042902998 1.35116336054203 1.86355895937506<br /> O -2.36003980596747 -0.920809751388557 -9.774512618576693E-002<br /> H -3.09481485809222 -0.518638272093904 -0.560989729924832<br /> H -2.18738800355565 -0.331134802762545 0.636221255171858<br /> O 2.30197419912600 1.48836506248855 0.687114367767324<br /> H 2.12932285001595 0.898688712801366 -4.685099459415976E-002<br /> H 3.03674959691360 1.08619497805396 1.15035963419569<br /> O -0.259602147550758 -1.57936049080714 -1.57993060357971<br /> H -0.249571971329933 -2.51929054306203 -1.39920226792244<br /> H -1.00003082887467 -1.24548006229878 -1.07345151594790<br /> O 0.201536340930105 2.14691661531733 2.16929915603698<br /> H 0.191505134230748 3.08684635444187 1.98856924905482<br /> H 0.941965188634487 1.81303610016054 1.66282036875942<br /> O 2.04251179604891 -0.299405365850695 -1.25683971381218<br /> H 2.14687056907594 2.908854047211273E-002 -2.14983066498549<br /> H 1.21699534585242 -0.783609304616637 -1.27418834531111<br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP5Pn5.xyz&diff=9048 2009-09-30T11:06:32Z

<p>Briesta: ClustersTIP5Pn5.xyz webpage created</p> <hr /> <div> 15 <br /> <br /> O -1.04312058965509 -1.56972838139857 1.22135361165348<br /> H -0.622512292547030 -2.00009161896862 1.96573790959939<br /> H -1.03037025534172 -0.638811658160528 1.44375712387169<br /> O -1.346740637896481E-002 -1.92310747652147 -1.19723194531128<br /> H -0.796550381142260 -2.19870869764132 -1.67373678309309<br /> H -0.302334300799666 -1.84008634776185 -0.288444154700314<br /> O 0.611536329341277 2.17146579917823 -3.366241779441907E-002<br /> H 0.779366572876412 1.54414161010260 -0.736890126315554<br /> H 1.47682989494312 2.50790063622765 0.199383681988307<br /> O -0.804830205771471 0.989815740026215 1.86839594776787<br /> H -0.236432828503869 1.42076790183268 1.23008842421359<br /> H -1.59362923551725 1.53156114484991 1.89163053192355<br /> O 1.25484837246425 0.344695818715591 -1.84885399631564<br /> H 1.00254526715966 0.456011528235269 -2.76546939807591<br /> H 0.886771347493168 -0.503104482736084 -1.59988453749943<br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP5Pn4.xyz&diff=9047 2009-09-30T11:05:20Z

<p>Briesta: ClustersTIP5Pn4.xyz webpage created</p> <hr /> <div> 12 <br /> <br /> O -1.40393959093639 1.23741108053249 -0.263385648299140<br /> H -0.468025134076379 1.43165549610198 -0.314032221103718<br /> H -1.73707602291441 1.83457223486977 0.406428140985510<br /> O -1.25905320778733 -1.40505898378991 0.110444315169121<br /> H -1.46362789314516 -0.472183670971122 4.622058341559560E-002<br /> H -1.70222346462123 -1.80017810289274 -0.640363812153383<br /> O 1.40268957409018 -1.23468622853511 0.282163844400732<br /> H 0.477779336477617 -1.45291840401052 0.167500821489711<br /> H 1.63473851641274 -1.61149028412020 1.13092990812969<br /> O 1.26030322463354 1.40233413179253 -0.129222511270713<br /> H 1.45387371725580 0.493446441297836 0.100310643915085<br /> H 1.80456152619423 1.57709621608662 -0.896993931650380<br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP5Pn3.xyz&diff=9045 2009-09-30T11:03:55Z

<p>Briesta: ClustersTIP5Pn3.xyz webpage created</p> <hr /> <div> 9 <br /> <br /> O 1.19331288207429 1.09432588233178 -1.073393183357941E-002<br /> H 0.442418747168766 1.13386362055865 0.581572242620766<br /> H 1.95520389898442 1.07725730357343 0.568457384440380<br /> O -1.12519295011329 -4.361234246312690E-002 1.15953451888364<br /> H -1.26771396499770 -0.730201508559789 1.81108261088557<br /> H -1.04020536476918 -0.513777323899839 0.330104690963070<br /> O -7.093253196099382E-002 -1.04075253986865 -1.16316818705006<br /> H 0.623936952002915 -0.405731744182132 -0.989568566722880<br /> H -0.355020328041672 -0.847404481497277 -2.05655639567965<br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=Water_clusters:_TIP5P_model&diff=9044 2009-09-30T11:01:57Z

<p>Briesta: adding TIP5P structures and energies</p> <hr /> <div>The following clusters are for the classical [[TIP5P | TIP5P model]] of [[water]] at a [[temperature]] of 0K.<br /> The structures and energies shown here were calculated by Dr. Javier Hernández Rojas and [[User:Briesta |Dr. Briesta Sigoñe González González]] of the [http://www.ull.es/ Universidad de La Laguna].<br /> :{| border=&quot;2&quot; cellpadding=&quot;5&quot; cellspacing=&quot;0&quot;<br /> |- <br /> |<br /> n=2{{Jmol_general|ClustersTIP5Pn2.xyz|&lt;nowiki&gt; Energy= -28.38784 kJ/mol&lt;/nowiki&gt;}} || <br /> n=3{{Jmol_general|ClustersTIP5Pn3.xyz|&lt;nowiki&gt; Energy= -62.72759 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=4{{Jmol_general|ClustersTIP5Pn4.xyz|&lt;nowiki&gt; Energy= -118.95539 kJ/mol&lt;/nowiki&gt;}}<br /> |- <br /> |<br /> n=5{{Jmol_general|ClustersTIP5Pn5.xyz|&lt;nowiki&gt; Energy= -159.50193 kJ/mol&lt;/nowiki&gt;}} || <br /> n=6{{Jmol_general|ClustersTIP5Pn6.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=7{{Jmol_general|ClustersTIP5Pn7.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=8{{Jmol_general|ClustersTIP5Pn8.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=9{{Jmol_general|ClustersTIP5Pn9.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=10{{Jmol_general|ClustersTIP5Pn10.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=11{{Jmol_general|ClustersTIP5Pn11.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=12{{Jmol_general|ClustersTIP5Pn12.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=13{{Jmol_general|ClustersTIP5Pn13.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=14{{Jmol_general|ClustersTIP5Pn14.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=15{{Jmol_general|ClustersTIP5Pn15.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=16{{Jmol_general|ClustersTIP5Pn16.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} |- <br /> |<br /> n=17{{Jmol_general|ClustersTIP5Pn17.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=18{{Jmol_general|ClustersTIP5Pn18.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=19{{Jmol_general|ClustersTIP5Pn19.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |}<br /> ==Related reading==<br /> * [http://dx.doi.org/10.1016/j.cplett.2005.09.019 T. James, D.J. Wales and J. Hernández-Rojas &quot; Global minima for water clusters (H2O)n, n &lt; 21, described by a five-site empirical potential&quot;, Chemical Physics Letter, 415, 302 (2005)]<br /> <br /> [[category: water]]<br /> [[category: contains Jmol]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP5Pn2.xyz&diff=9043 2009-09-30T10:56:57Z

<p>Briesta: ClustersTIP5Pn2.xyz webpage created</p> <hr /> <div> 6<br /> <br /> O -0.183547306627114 -1.15983887978469 0.723644524861213<br /> H -0.123024974798397 -0.857662913632407 1.62987770219820<br /> H -5.884983106264943E-002 -0.369468656387171 0.198290084096924<br /> O 0.172438406627114 1.08989217978469 -0.681827924861213<br /> H -0.567377926767296 1.29600905860808 -1.25315923328331<br /> H 0.926111860303249 1.04885920771291 -1.27049120663033<br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=Water_clusters&diff=9042 2009-09-30T10:54:55Z

<p>Briesta: added bibliography</p> <hr /> <div>====Global minima structures==== <br /> Note: these links lead to pages that contain several Java applets that may take a while to load.<br /> *[[Water clusters: TIP3P model‎ | TIP3P model]]<br /> *[[Water clusters: TIP4P model‎ | TIP4P model]]<br /> *[[Water clusters: TIP4P/2005 model‎ | TIP4P/2005 model]]<br /> *[[Water clusters: TIP4PQ/2005 model‎ | TIP4PQ/2005 model]]<br /> *[[Water clusters: TIP5P model‎ | TIP5P model]]<br /> ==Related reading==<br /> *[http://www3.interscience.wiley.com/journal/48543/abstract J. A. Niesse and Howard R. Mayne &quot;Global optimization of atomic and molecular clusters using the space-fixed modified genetic algorithm method&quot;, Journal of Computational Chemistry '''18''' pp. 1233-1244 (1997)]<br /> *[http://dx.doi.org/10.1016/S0009-2614(98)00065-7 David J. Wales and Matthew P. Hodges &quot;Global minima of water clusters (H2O)n, n≤21, described by an empirical potential&quot;, Chemical Physics Letters '''286''' pp. 65-72 (1998)]<br /> *[http://dx.doi.org/10.1021/jp027783q H. Kabrede and R. Hentschke &quot;Global Minima of Water Clusters (H2O)N, N ≤ 25, Described by Three Empirical Potentials&quot;, Journal of Physical Chemistry B '''107''' pp. 3914-3920 (2003)]<br /> * [http://dx.doi.org/10.1016/j.cplett.2005.09.019 T. James, D.J. Wales and J. Hernández-Rojas &quot; Global minima for water clusters (H2O)n, n &lt; 21, described by a five-site empirical potential&quot;, Chemical Physics Letter, 415, 302 (2005)]<br /> ==External links==<br /> *[http://www-wales.ch.cam.ac.uk/CCD.html The Cambridge Cluster Database]<br /> [[category: water]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=Water_clusters:_TIP5P_model&diff=9041 2009-09-30T10:43:32Z

<p>Briesta: added bibliography</p> <hr /> <div>The following clusters are for the classical [[TIP5P | TIP5P model]] of [[water]] at a [[temperature]] of 0K.<br /> The structures and energies shown here were calculated by Dr. Javier Hernández Rojas and [[User:Briesta |Dr. Briesta Sigoñe González González]] of the [http://www.ull.es/ Universidad de La Laguna].<br /> :{| border=&quot;2&quot; cellpadding=&quot;5&quot; cellspacing=&quot;0&quot;<br /> |- <br /> |<br /> n=2{{Jmol_general|ClustersTIP5Pn2.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=3{{Jmol_general|ClustersTIP5Pn3.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=4{{Jmol_general|ClustersTIP5Pn4.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}}<br /> |- <br /> |<br /> n=5{{Jmol_general|ClustersTIP5Pn5.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=6{{Jmol_general|ClustersTIP5Pn6.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=7{{Jmol_general|ClustersTIP5Pn7.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=8{{Jmol_general|ClustersTIP5Pn8.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=9{{Jmol_general|ClustersTIP5Pn9.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=10{{Jmol_general|ClustersTIP5Pn10.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=11{{Jmol_general|ClustersTIP5Pn11.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=12{{Jmol_general|ClustersTIP5Pn12.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=13{{Jmol_general|ClustersTIP5Pn13.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=14{{Jmol_general|ClustersTIP5Pn14.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=15{{Jmol_general|ClustersTIP5Pn15.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=16{{Jmol_general|ClustersTIP5Pn16.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} |- <br /> |<br /> n=17{{Jmol_general|ClustersTIP5Pn17.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=18{{Jmol_general|ClustersTIP5Pn18.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=19{{Jmol_general|ClustersTIP5Pn19.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |}<br /> ==Related reading==<br /> * [http://dx.doi.org/10.1016/j.cplett.2005.09.019 T. James, D.J. Wales and J. Hernández-Rojas &quot; Global minima for water clusters (H2O)n, n &lt; 21, described by a five-site empirical potential&quot;, Chemical Physics Letter, 415, 302 (2005)]<br /> <br /> [[category: water]]<br /> [[category: contains Jmol]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=Water_clusters:_TIP5P_model&diff=9040 2009-09-30T10:31:07Z

<p>Briesta: Water clusters: TIP5P model created</p> <hr /> <div>The following clusters are for the classical [[TIP5P | TIP5P model]] of [[water]] at a [[temperature]] of 0K.<br /> The structures and energies shown here were calculated by Dr. Javier Hernández Rojas and [[User:Briesta |Dr. Briesta Sigoñe González González]] of the [http://www.ull.es/ Universidad de La Laguna].<br /> :{| border=&quot;2&quot; cellpadding=&quot;5&quot; cellspacing=&quot;0&quot;<br /> |- <br /> |<br /> n=2{{Jmol_general|ClustersTIP5Pn2.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=3{{Jmol_general|ClustersTIP5Pn3.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=4{{Jmol_general|ClustersTIP5Pn4.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}}<br /> |- <br /> |<br /> n=5{{Jmol_general|ClustersTIP5Pn5.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=6{{Jmol_general|ClustersTIP5Pn6.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=7{{Jmol_general|ClustersTIP5Pn7.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=8{{Jmol_general|ClustersTIP5Pn8.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=9{{Jmol_general|ClustersTIP5Pn9.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=10{{Jmol_general|ClustersTIP5Pn10.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=11{{Jmol_general|ClustersTIP5Pn11.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=12{{Jmol_general|ClustersTIP5Pn12.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=13{{Jmol_general|ClustersTIP5Pn13.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=14{{Jmol_general|ClustersTIP5Pn14.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=15{{Jmol_general|ClustersTIP5Pn15.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=16{{Jmol_general|ClustersTIP5Pn16.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} |- <br /> |<br /> n=17{{Jmol_general|ClustersTIP5Pn17.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=18{{Jmol_general|ClustersTIP5Pn18.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=19{{Jmol_general|ClustersTIP5Pn19.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |}<br /> ==Related reading==<br /> *[http://www3.interscience.wiley.com/journal/48543/abstract J. A. Niesse and Howard R. Mayne &quot;Global optimization of atomic and molecular clusters using the space-fixed modified genetic algorithm method&quot;, Journal of Computational Chemistry '''18''' pp. 1233-1244 (1997)]<br /> *[http://dx.doi.org/10.1016/S0009-2614(98)00065-7 David J. Wales and Matthew P. Hodges &quot;Global minima of water clusters (H2O)n, n≤21, described by an empirical potential&quot;, Chemical Physics Letters '''286''' pp. 65-72 (1998)]<br /> *[http://dx.doi.org/10.1021/jp027783q H. Kabrede and R. Hentschke &quot;Global Minima of Water Clusters (H2O)N, N ≤ 25, Described by Three Empirical Potentials&quot;, Journal of Physical Chemistry B '''107''' pp. 3914-3920 (2003)]<br /> {{numeric}}<br /> [[category: water]]<br /> [[category: contains Jmol]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP4Pn19.xyz&diff=9038 2009-09-30T09:24:39Z

<p>Briesta: ClustersTIP4Pn19.xyz webpage created</p> <hr /> <div> 57<br /> <br /> O -0.204920126779049 2.82734849054750 1.79587561358115<br /> H -0.527078613706870 2.01418075641641 2.18472517876651<br /> H -6.819710279172875E-002 2.61425453175897 0.872766942667509<br /> O -1.19720314435262 6.680862313587725E-002 -1.79910222379735<br /> H -0.674831750294777 0.799785053164885 -1.47336380333035<br /> H -1.92576932111401 0.478962379498935 -2.26337848430554<br /> O 2.02616490100702 0.357892931472735 2.93581503863863<br /> H 2.19202757867261 1.29982620679376 2.97432628215217<br /> H 1.07789855690049 0.276814567627977 3.03803577248181<br /> O 2.79297074839746 0.788802920288511 -3.17253582473454<br /> H 2.72498254600910 1.67542505476648 -2.81826102480364<br /> H 3.42211125480811 0.349356425105984 -2.60043370103502<br /> O 1.02839150466116 -2.73395853253647 0.257656859120971<br /> H 1.77432802594226 -3.06364247014237 0.758774656031119<br /> H 1.16737420011360 -3.06909693372340 -0.628118451717501<br /> O 0.448063795511985 1.90337344518688 -0.693262259091213<br /> H 0.975453452097599 1.17623298828705 -0.362567921458472<br /> H 1.07057365638840 2.45573429229035 -1.16613730239030<br /> O 4.31280298923890 -1.14822109907267 2.58154060886215<br /> H 4.82295144435643 -0.514139057311878 2.07763550178939<br /> H 3.54933501709568 -0.656190600147189 2.88362417762255<br /> O 1.92770834999402 -0.157901177576251 0.261158162938618<br /> H 1.56045409729147 -1.04087862664524 0.219842582537726<br /> H 2.02607282590834 1.755833337931328E-002 1.19698412366512<br /> O 3.93589991996661 2.92987867262945 0.480715941464469<br /> H 4.53424566437039 2.20829907211128 0.674460848871824<br /> H 3.41318816384471 3.02845987204903 1.27650863181121<br /> O 4.23165149955047 -3.10905058302112 -1.21688585307022<br /> H 4.03733351144418 -3.30820813115221 -0.301020890645579<br /> H 3.41982472791322 -3.30821534502158 -1.68325751741818<br /> O 3.43743398639810 -3.42201400004885 1.42005900072829<br /> H 3.72584681712045 -4.13797659727731 1.98613976998382<br /> H 3.77501458905763 -2.63178179360917 1.84172739590375<br /> O 2.30477672067431 3.07944360676244 2.70856843920944<br /> H 2.34654958518320 3.78527451894700 3.35377351519055<br /> H 1.40397216962765 3.10245110520923 2.38568509385820<br /> O 4.22185219121891 -0.408985995118682 -1.16306686322199<br /> H 4.33284754707453 -1.35443037969177 -1.26330051791959<br /> H 3.40221147111793 -0.313671403228216 -0.677952384566237<br /> O 5.52832479517667 0.697361917635934 0.904405487967848<br /> H 5.16369421894223 0.287228663483572 0.120143353481121<br /> H 6.47039374520630 0.735684104343792 0.739271172114509<br /> O -1.25515909175486 -1.22015148352409 0.663798706657786<br /> H -0.575844442405659 -1.88638312647819 0.559401178034667<br /> H -1.34238888115224 -0.828143374490569 -0.205081288030775<br /> O -0.738291125846828 0.311107821063779 2.82714715689651<br /> H -0.948283769186909 -0.227316063982443 2.06410413803641<br /> H -1.40380284322965 7.931424088455780E-002 3.47491079364236<br /> O 0.833522424408885 -1.12056381867975 -3.25507124618026<br /> H 1.48663128754253 -0.423878429897391 -3.32072275667162<br /> H 9.502911659891944E-002 -0.715165415225628 -2.80063576377039<br /> O 1.70741676091484 -3.46796188911374 -2.29841528181857<br /> H 1.45026142409265 -4.14196992994270 -2.92755448145416<br /> H 1.42339141105575 -2.64582008902240 -2.69797040949975<br /> O 2.56948340161402 3.21804814996853 -1.84220126415171<br /> H 2.82743367775812 4.06187114292429 -2.21322181678015<br /> H 3.10048258030404 3.13159875789476 -1.05049537575820<br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP4Pn18.xyz&diff=9037 2009-09-30T09:23:13Z

<p>Briesta: ClustersTIP4Pn18.xyz webpage created</p> <hr /> <div> 54<br /> <br /> O 1.25267350993763 -2.41563607272361 -2.72630114816838<br /> H 1.76511005405740 -2.18152958775817 -3.50014530613823<br /> H 1.90629052599038 -2.65152633924876 -2.06799087378301<br /> O 1.76292278325890 -1.33940538475267 2.32162365815974<br /> H 2.21413889875268 -0.774214334800258 1.69457108217529<br /> H 1.91650946467643 -2.22716137399360 1.99830914605991<br /> O 2.75934773962523 1.07245648973424 -3.50119809910379<br /> H 1.99052825398729 0.976820433659994 -2.93905738526221<br /> H 3.49464974000537 1.14214238195388 -2.89234123288738<br /> O 4.82130651891989 0.736886733697227 -1.66167923736694<br /> H 4.99072953860695 -0.132666885085244 -2.02417638678853<br /> H 5.68554182841634 1.14373226884432 -1.59998742894148<br /> O -1.56692024582169 -0.512689591364177 -0.640147683154821<br /> H -1.47666388509676 -0.679661444857986 0.298045275871136<br /> H -1.61738313924591 -1.38316521012172 -1.03506227191077<br /> O -1.24915511751462 -3.05431000467671 -1.78564393574747<br /> H -1.79500291595063 -3.40388969835865 -2.48997060540022<br /> H -0.397383564886746 -2.90231426226910 -2.19505125773893<br /> O 3.16139358229039 -2.70671433824144 -0.806757811228025<br /> H 3.10928095899406 -1.82402561444810 -0.440183493718439<br /> H 2.89551563683470 -3.28092391202264 -8.854884276924591E-002<br /> O -0.710466231543862 -3.80574286619956 0.815700728444218<br /> H -0.954761261211252 -3.70742381200696 -0.104562897338541<br /> H -0.859194553539424 -2.94055948018239 1.19723635413676<br /> O 1.22506579415114 -2.40910886570058 4.83750332392075<br /> H 1.52044467285805 -1.85735236614625 4.11324651719419<br /> H 0.273103612876059 -2.30923546739329 4.84251816279134<br /> O 0.843656386392632 9.704069766002456E-002 -1.73826275682917<br /> H -3.617597932064431E-002 8.689661687180801E-002 -1.36140211316272<br /> H 0.944382146180203 -0.767796333791658 -2.13593481923914<br /> O 4.97850100697769 -1.74981892633469 -2.68775342537102<br /> H 4.39547318369681 -1.72920329402363 -3.44662455531413<br /> H 4.51164468612187 -2.27863194890800 -2.04073425895460<br /> O 2.99276297078353 -1.37060438056898 -4.60091130176935<br /> H 3.08756012641139 -1.30909860921869 -5.55141768168051<br /> H 2.90324998411358 -0.463262715090898 -4.30944884075380<br /> O -0.939826205804476 -1.35115858573351 1.94048751202742<br /> H -5.851976922823687E-003 -1.19518947767951 2.08047899746176<br /> H -1.27942011596604 -1.56943009188184 2.80839612741343<br /> O -1.09924260069904 -4.88121933209512 3.35778646524146<br /> H -0.186828282460745 -5.06947502865572 3.57754028992393<br /> H -1.08986531099065 -4.71608481131220 2.41498505701178<br /> O 1.62453872682717 -4.90983630779567 3.92623699492128<br /> H 1.54658394687856 -4.04760008325826 4.33453049750857<br /> H 2.13050886057393 -5.42719852431892 4.55278499750910<br /> O 1.95235831932295 -3.89570220676201 1.37604354366285<br /> H 1.03912232818514 -3.96745365362925 1.09840422144900<br /> H 1.99039252722712 -4.37682641490977 2.20266602958955<br /> O 2.85669533126037 -0.147191875738592 7.504218201764465E-002<br /> H 3.59278224112346 0.280296466061753 -0.362749569422865<br /> H 2.10024078392890 5.361996327139809E-002 -0.476032188654145<br /> O -1.52438396836382 -2.43919998240420 4.41454339034360<br /> H -2.26794484435913 -2.44416248750301 5.01730738736780<br /> H -1.46647014342574 -3.34049706649042 4.09746076077354<br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP4Pn17.xyz&diff=9036 2009-09-30T09:21:46Z

<p>Briesta: ClustersTIP4Pn17.xyz webpage created</p> <hr /> <div>51<br /> <br /> O 4.42790500896549 1.34801854975564 -1.69214562394927<br /> H 4.28574269672170 0.800611595985556 -0.919897384833115<br /> H 5.28783718640090 1.74391547531941 -1.55067437804856<br /> O 0.378834633291870 -1.67385182664245 -0.547279025140441<br /> H -9.285112761987846E-002 -1.47587698876811 -1.35632188271851<br /> H 1.22024533096003 -2.02425447828737 -0.839644991774961<br /> O -1.03772545786795 2.92103895309803 -3.69113112076819<br /> H -1.32104900006974 3.63717903157598 -4.25955261693823<br /> H -0.796969457592188 3.34807359510194 -2.86899378325325<br /> O 1.79298625336309 2.10056829526650 -1.56221625782149<br /> H 2.74433978991551 2.01730908079545 -1.62722541541645<br /> H 1.45794080882337 1.62454232962630 -2.32206865730829<br /> O 0.754572121769907 0.764451132339458 -3.70437691009195<br /> H 0.181870234017628 1.49787149902060 -3.92874034824224<br /> H 0.156152174668069 4.112860364816473E-002 -3.51748141716980<br /> O -3.15670533580398 -0.240048329050675 1.35327812488185<br /> H -2.71385687127604 -1.06654232145772 1.16085994264156<br /> H -3.49551639853736 -0.350477921433463 2.24167229853001<br /> O 3.70878424433254 -0.253522134724892 0.347475729486237<br /> H 3.49906105077696 -1.06552353586798 -0.113937041796554<br /> H 2.86829211431234 5.310303652594106E-002 0.687748888295250<br /> O 3.23457686226548 -0.523240744413960 -3.37924165282007<br /> H 3.74685879687918 0.167473450930208 -2.95886924804681<br /> H 2.44266362294188 -8.172074179320271E-002 -3.68610538079408<br /> O -1.11223591495600 -1.05016329770051 -2.73002152869972<br /> H -1.61817647220938 -0.265211648434617 -2.52000510144405<br /> H -1.74159171333223 -1.76775839447031 -2.65790776428190<br /> O -4.43247098797484 -0.497699574764201 -1.10537541161007<br /> H -4.17822134977668 -0.383843640461495 -0.189610274374267<br /> H -3.95603136245220 0.187783718733862 -1.57372333403873<br /> O 2.91733674799747 -2.29551657826823 -1.37296322081390<br /> H 3.03497849868479 -1.73603367735577 -2.14066833409513<br /> H 3.36743536206258 -3.10972655119595 -1.59814136468684<br /> O -0.362701253753220 3.78766804535466 -1.23412169418443<br /> H -0.821718127731916 3.31656527314953 -0.538709926740264<br /> H 0.507740836353213 3.39025511939375 -1.25912915160578<br /> O -1.98206579741456 -2.54017996550551 0.578785233210474<br /> H -2.41131280183355 -2.78481611794232 -0.241051336475570<br /> H -1.07641897393163 -2.35572184268091 0.329765412883526<br /> O -1.42892853627093 1.69407463836405 0.365895676054404<br /> H -0.564101062622576 1.35585272011073 0.598083560562601<br /> H -2.04212122141245 1.12291156547836 0.828496274775440<br /> O -3.17935749270115 -2.73836203677799 -1.92219847685081<br /> H -3.80750677406730 -3.37412203732026 -2.26493677483635<br /> H -3.71251291856913 -1.98170238173555 -1.67838851566191<br /> O -2.47924609014757 1.18975731443692 -2.10913625321276<br /> H -2.12687352561260 1.83923014678388 -2.71761834389631<br /> H -2.11757524462574 1.43714106915232 -1.25812079137979<br /> O 1.09097889490445 0.656066559233148 0.619698512330113<br /> H 0.819903803546986 -0.183929332833189 0.249351330575523<br /> H 1.35653887550265 1.17774447736032 -0.137640173674724<br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP4Pn16.xyz&diff=9035 2009-09-30T09:20:30Z

<p>Briesta: ClustersTIP4Pn16.xyz webpage created</p> <hr /> <div>48<br /> <br /> O 0.274605605549455 2.28129309540244 0.941720503526124<br /> H -0.279583459733555 3.04411065999128 0.776748742452208<br /> H -0.172899134918814 1.55953051488359 0.500098353382417<br /> O 1.57431452721109 -0.150066020769198 3.90716067314944<br /> H 1.03287190968638 -0.875393229273746 3.59575712241930<br /> H 2.36306696886336 -0.569655760315106 4.25073872124292<br /> O 4.58907730335051 -1.16281797963204 1.73958783220503<br /> H 4.06198628004962 -0.386693779693570 1.54975074862589<br /> H 4.49253498572056 -1.29363558100972 2.68287897228468<br /> O 2.47689990979007 0.649783003350375 1.46489188019720<br /> H 2.20807582277165 0.463248580533087 2.36443085001412<br /> H 1.93749038617199 1.39590902247448 1.20304236560441<br /> O 0.107624950516579 -2.11851355105435 2.72309366757562<br /> H 0.419268930856639 -1.96518411134331 1.83112957002906<br /> H -0.779278906453602 -1.75859343084327 2.73262752487483<br /> O -3.15863993747517 1.95724382756635 -0.385050423121718<br /> H -2.51103463078741 1.26406330870434 -0.512878330467455<br /> H -3.69688852260728 1.65116797737567 0.344907023178871<br /> O -4.28988569754717 1.20033312084527 2.04099965683822<br /> H -5.19010665504858 1.23697666076360 2.36425082471522<br /> H -3.85265464704832 1.93920082652986 2.46424351190573<br /> O 3.28512131121595 -3.24479682325095 0.634966653819438<br /> H 3.83724672720776 -2.53597563970293 0.965060418749656<br /> H 3.86259263525883 -3.75370778298703 6.596020056515428E-002<br /> O 3.80929632404618 -1.72116706564437 4.35082089373014<br /> H 4.29937059695153 -2.04009314051427 5.10867655589855<br /> H 3.33172300417939 -2.48780024518916 4.03391533832158<br /> O -2.80338876856659 3.20152096866812 3.06114624280401<br /> H -2.02688024254471 2.79036037410129 3.44090052305261<br /> H -2.47556105757216 3.67076952898270 2.29396528669053<br /> O 1.19359877824349 -1.46087457183034 0.313266350923377<br /> H 1.84412706640540 -2.15738685344364 0.224297666886157<br /> H 1.69330610802405 -0.703183415829538 0.617286967918506<br /> O -2.05115882046174 -0.368190431966160 2.47478777441274<br /> H -1.56191895286458 0.321208324086792 2.92379283672552<br /> H -2.93625027291262 -1.490576251218173E-002 2.38515015952071<br /> O -1.81317144328995 4.06779336784990 0.610148169148069<br /> H -1.98049631641796 4.85898703175005 9.804777673141518E-002<br /> H -2.32495461363534 3.38673773438123 0.173715987076025<br /> O 2.36431181100517 -3.69378410114992 3.22125167400096<br /> H 1.46728859147694 -3.36556750918097 3.15916261490166<br /> H 2.67127500210242 -3.72613936290789 2.31518403015514<br /> O -1.07984957830105 0.121664019651605 -2.234996479023621E-002<br /> H -1.46844930702690 -0.144271872848548 0.811016815679621<br /> H -0.382675788579423 -0.515881158203332 -0.176352211512304<br /> O -0.513315275286827 1.64922864196328 3.47129971558157<br /> H 0.215824198305060 1.18072763513163 3.87761766192928<br /> H -0.167535459290571 1.94836944041603 2.63035801699183<br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP4Pn15.xyz&diff=9034 2009-09-30T09:19:11Z

<p>Briesta: ClustersTIP4Pn15.xyz webpage created</p> <hr /> <div>45<br /> <br /> O -1.67890423842126 -0.894336571329833 -5.20246584508977<br /> H -2.19545665545199 -0.976876402016081 -6.00408459217989<br /> H -1.60376884631125 4.943967196579135E-002 -5.06149452063114<br /> O -2.07662812361825 -1.68130390879739 -2.57509045636680<br /> H -2.10482040921181 -1.53609509776138 -3.52079201346970<br /> H -1.22227098748697 -2.08390645338729 -2.41947261064322<br /> O -1.42073545125469 1.76800570323697 -4.55531613295661<br /> H -0.498596681724951 1.87561905179851 -4.32226829276514<br /> H -1.67206031579995 2.60984144560554 -4.93529012444605<br /> O -2.39310454319149 0.415631313539928 0.774220844706325<br /> H -2.58623703304336 -0.516369687805131 0.672703290895309<br /> H -2.45460667877852 0.771412450399132 -0.112271743446421<br /> O 2.05741895605482 -0.730341569316282 -1.44916731345745<br /> H 2.48500419262034 -0.576378725839120 -2.29160315503589<br /> H 1.54519011259621 6.275553673405110E-002 -1.29152711813916<br /> O -1.96543834379558 0.958953784087036 -1.95136210528108<br /> H -2.04624467245899 2.090616041618942E-002 -2.12389857055658<br /> H -1.92962975902745 1.36044382058995 -2.81955294531692<br /> O 0.109870026333005 0.856103210172787 1.64458381357868<br /> H 6.767575625601206E-002 1.34545786944908 2.46615760813008<br /> H -0.804733565659945 0.685233453494063 1.41978249097916<br /> O 0.834550018204146 -2.00960448214118 -4.77994492696904<br /> H 0.683371044979395 -2.48766401500306 -3.96457026463832<br /> H -2.524926265604466E-002 -1.66244119283713 -5.01754687575786<br /> O 0.371878673842849 -2.75240216183068 -2.12747978824772<br /> H 0.986172435074987 -2.06507491562602 -1.86968865106039<br /> H 0.182606445756603 -3.22210999595292 -1.31520987429312<br /> O 0.536138417420439 1.47086049744511 -1.01705200109911<br /> H 0.487700304341523 1.43429010028918 -6.177811674470113E-002<br /> H -0.360885569218142 1.30891861032691 -1.30920715075074<br /> O -2.67905093345412 -2.21990150565661 0.112104745164664<br /> H -1.90191208485330 -2.74516858929656 0.302844200223462<br /> H -2.69041129092914 -2.14589969944692 -0.842162782225894<br /> O 1.39725891898077 -1.54697760864060 1.14629560866850<br /> H 0.979526352105061 -0.735051826327914 1.43353743268394<br /> H 1.85422156291345 -1.30936406431012 0.339476679492249<br /> O 2.72571535124315 -0.219628352173665 -4.08560386256996<br /> H 2.08993907484658 -0.855728025595189 -4.41331954837198<br /> H 3.50504312074293 -0.360440828123044 -4.62323934612722<br /> O 1.11744524001351 2.00535080752169 -3.69776103818038<br /> H 1.74424253188172 1.31036258274668 -3.89863005323027<br /> H 1.06695608951719 2.01408930523091 -2.74193347882865<br /> O -0.264462268357307 -3.54973215611725 0.440079958099726<br /> H -0.110183073436003 -4.30152561729988 1.01212572603601<br /> H 0.316403959040862 -2.86799389785636 0.777806492396300<br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP4Pn14.xyz&diff=9033 2009-09-30T09:17:46Z

<p>Briesta: ClustersTIP4Pn14.xyz webpage created</p> <hr /> <div>42<br /> <br /> O -4.62751335786322 1.63063866621174 -2.99997308615787<br /> H -5.42747437124025 1.95910036917377 -3.41034745870130<br /> H -4.74283927575260 0.680721488418443 -2.97570115025386<br /> O 2.09981803652532 -2.08231854183648 -2.12014748329826<br /> H 1.86335789324187 -2.10672669820071 -3.04735980063320<br /> H 3.05431159318917 -2.15397905225790 -2.11392973372966<br /> O 0.140056065825235 -0.268234464511064 -1.40786564549833<br /> H -0.522966845394931 -0.901974790075479 -1.13399403720899<br /> H 0.933533734115795 -0.789204774758487 -1.53121460026175<br /> O -2.01241551271597 2.17562935335202 -3.72659071151560<br /> H -1.65198539131491 2.34735698550053 -2.85663003032372<br /> H -2.94822148808692 2.04159732436034 -3.57647598691884<br /> O -4.07430165120667 -1.04074170182211 -1.432277766086652E-002<br /> H -3.89997332730039 -0.101605001064311 -7.648170019118537E-002<br /> H -4.63822813116280 -1.12981360699487 0.753977267757278<br /> O 0.196313228111909 -4.04674297042772 -1.60826129564167<br /> H -0.489072510564394 -3.53054566375214 -1.18397534409912<br /> H 0.946594986512114 -3.45445304745831 -1.65827898288473<br /> O -0.668283168389598 -4.21195617840462 -4.15568591176376<br /> H -0.360760215376918 -4.26756792810911 -3.25093798800736<br /> H -0.703279608025748 -5.12095332180523 -4.45356387566620<br /> O -1.76187764264346 -2.16731263020406 -0.991985145701107<br /> H -2.06385904214103 -2.22544381525595 -1.89843968871929<br /> H -2.52680324370828 -1.86364293587321 -0.503205665304304<br /> O -0.692695051509368 -0.182132570757570 -4.00986640702172<br /> H -1.13626804953496 0.659897630714232 -4.11214042184608<br /> H -0.347626724109553 -0.164741225533546 -3.11719780702890<br /> O -0.999485710752636 2.21424232439064 -1.12738752647052<br /> H -0.381691685047523 2.83347325465441 -0.738651837751195<br /> H -0.524209352130049 1.38369827234214 -1.15064262091562<br /> O -4.83714394053721 -1.03809206058909 -2.69609959093534<br /> H -4.13203332585196 -1.52432987402577 -3.12344447357564<br /> H -4.68051730083362 -1.16135218362685 -1.75988013125709<br /> O -3.60415756771419 1.57774890149298 -0.430318383118998<br /> H -2.69949603591511 1.85898533105846 -0.567159248523108<br /> H -4.03309653261522 1.73110074041134 -1.27217728861703<br /> O 1.15359614448608 -2.16412135018741 -4.63616553215432<br /> H 0.574902764697907 -1.40233048936001 -4.66811072624570<br /> H 0.561450702524828 -2.91605984126760 -4.64973461734454<br /> O -2.48038047161624 -2.19205207670731 -3.60782230306164<br /> H -2.00814131089956 -2.96260681550931 -3.92320684369693<br /> H -1.93465025080324 -1.45135868462495 -3.87198828098698<br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP4Pn13.xyz&diff=9032 2009-09-30T09:15:50Z

<p>Briesta: ClustersTIP4Pn13.xyz webpage created</p> <hr /> <div>39<br /> <br /> O 3.19701648270469 4.18563196179464 -1.84823477723628<br /> H 3.28031249865941 3.34689518119078 -2.30190230468859<br /> H 2.25316987734545 4.33293222214676 -1.78750539613967<br /> O 0.121872200475825 -0.982136764297877 -2.07193574105745<br /> H 0.383054127534288 -1.36346888759068 -1.23372237227873<br /> H 0.129304273309447 -3.734564645275107E-002 -1.91848755172079<br /> O 5.12711963462582 0.369526985739150 -0.985333850559178<br /> H 4.64772665392761 -0.458412104722203 -1.01584731348395<br /> H 6.04661328149840 0.117740241777876 -1.07116337812804<br /> O 1.15679578985203 3.74474061491780 1.34394467525932<br /> H 2.09366859191635 3.93951521991032 1.32019504624096<br /> H 1.11173832963277 2.80010996115871 1.49184529099031<br /> O 0.487775992380382 4.31274804551240 -1.19920612684786<br /> H -0.235586998907830 4.93797681239000 -1.24466831750806<br /> H 0.646584799786537 4.19719225602923 -0.262371850637013<br /> O 1.33340708476473 0.964292111222794 1.12330818434387<br /> H 1.15448501608501 1.20952226807379 0.215519165691106<br /> H 2.27759009748924 1.08590210355089 1.22311443226840<br /> O 3.27390435970457 1.49598183305946 -2.67893286275162<br /> H 3.02158829016540 0.725896945135178 -3.18838129519528<br /> H 3.98923610323529 1.19075706378448 -2.12092732891287<br /> O 3.57832390865031 -1.80623491887565 -1.23102499060691<br /> H 2.83386013650292 -1.83774197103257 -0.630181553012048<br /> H 3.18633889093745 -1.65508766944133 -2.09110294855807<br /> O 3.84902862012815 4.16092555311554 0.769711874385928<br /> H 4.42304160656740 4.90404991190654 0.955472789669269<br /> H 3.69717885920090 4.20508356905525 -0.174334500857869<br /> O 0.837967200021366 1.60862234223179 -1.46855679871695<br /> H 0.573636485406976 2.52858185504374 -1.47452395671683<br /> H 1.69517432767236 1.60245795251252 -1.89445558890080<br /> O 1.30292651545138 -1.64530845790686 0.363037945670666<br /> H 1.05120950396287 -2.21341597279257 1.09113425560090<br /> H 1.29267562578038 -0.762482851998636 0.732829383767968<br /> O 3.97604689879119 1.45567606982057 1.25276480827937<br /> H 4.06173481224440 2.40280481100901 1.14396881580176<br /> H 4.46802073476680 1.08449647683817 0.520358300016909<br /> O 2.34574161244955 -0.981579476333755 -3.57548914016290<br /> H 2.20851132042437 -1.45766522648646 -4.39447756763216<br /> H 1.49889327820920 -1.01970984948330 -3.13093789192017<br /> <br /> [[category: xyz file]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=Water_clusters:_TIP4P_model&diff=9031 2009-09-30T09:13:42Z

<p>Briesta: adding TIP4P structures and energies</p> <hr /> <div>The following clusters are for the classical [[TIP4P | TIP4P model]] of [[water]] at a [[temperature]] of 0K.<br /> The structures and energies shown here were calculated by Dr. Javier Hernández Rojas and [[User:Briesta |Dr. Briesta Sigoñe González González]] of the [http://www.ull.es/ Universidad de La Laguna].<br /> :{| border=&quot;2&quot; cellpadding=&quot;5&quot; cellspacing=&quot;0&quot;<br /> |- <br /> |<br /> n=2{{Jmol_general|ClustersTIP4Pn2.xyz|&lt;nowiki&gt; Energy= -26.08762 kJ/mol&lt;/nowiki&gt;}} || <br /> n=3{{Jmol_general|ClustersTIP4Pn3.xyz|&lt;nowiki&gt; Energy= -69.99403 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=4{{Jmol_general|ClustersTIP4Pn4.xyz|&lt;nowiki&gt; Energy= -116.59062 kJ/mol&lt;/nowiki&gt;}}<br /> |- <br /> |<br /> n=5{{Jmol_general|ClustersTIP4Pn5.xyz|&lt;nowiki&gt; Energy= -152.10925 kJ/mol&lt;/nowiki&gt;}} || <br /> n=6{{Jmol_general|ClustersTIP4Pn6.xyz|&lt;nowiki&gt; Energy= -197.78092 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=7{{Jmol_general|ClustersTIP4Pn7.xyz|&lt;nowiki&gt; Energy= -243.57287 kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=8{{Jmol_general|ClustersTIP4Pn8.xyz|&lt;nowiki&gt; Energy= -305.51893 kJ/mol&lt;/nowiki&gt;}} || <br /> n=9{{Jmol_general|ClustersTIP4Pn9.xyz|&lt;nowiki&gt; Energy= -344.43587 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=10{{Jmol_general|ClustersTIP4Pn10.xyz|&lt;nowiki&gt; Energy= -391.02344 kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=11{{Jmol_general|ClustersTIP4Pn11.xyz|&lt;nowiki&gt; Energy= -431.48994 kJ/mol&lt;/nowiki&gt;}} || <br /> n=12{{Jmol_general|ClustersTIP4Pn12.xyz|&lt;nowiki&gt; Energy= -492.90925 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=13{{Jmol_general|ClustersTIP4Pn13.xyz|&lt;nowiki&gt; Energy= -532.97162 kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=14{{Jmol_general|ClustersTIP4Pn14.xyz|&lt;nowiki&gt; Energy= -582.99227 kJ/mol&lt;/nowiki&gt;}} || <br /> n=15{{Jmol_general|ClustersTIP4Pn15.xyz|&lt;nowiki&gt; Energy= -628.37352 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=16{{Jmol_general|ClustersTIP4Pn16.xyz|&lt;nowiki&gt; Energy= -681.19401 kJ/mol&lt;/nowiki&gt;}} |- <br /> |<br /> n=17{{Jmol_general|ClustersTIP4Pn17.xyz|&lt;nowiki&gt; Energy= -723.80925 kJ/mol&lt;/nowiki&gt;}} || <br /> n=18{{Jmol_general|ClustersTIP4Pn18.xyz|&lt;nowiki&gt; Energy= -773.23345 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=19{{Jmol_general|ClustersTIP4Pn19.xyz|&lt;nowiki&gt; Energy= -821.03860 kJ/mol&lt;/nowiki&gt;}} <br /> |}<br /> ==Related reading==<br /> *[http://www3.interscience.wiley.com/journal/48543/abstract J. A. Niesse and Howard R. Mayne &quot;Global optimization of atomic and molecular clusters using the space-fixed modified genetic algorithm method&quot;, Journal of Computational Chemistry '''18''' pp. 1233-1244 (1997)]<br /> *[http://dx.doi.org/10.1016/S0009-2614(98)00065-7 David J. Wales and Matthew P. Hodges &quot;Global minima of water clusters (H2O)n, n≤21, described by an empirical potential&quot;, Chemical Physics Letters '''286''' pp. 65-72 (1998)]<br /> *[http://dx.doi.org/10.1021/jp027783q H. Kabrede and R. Hentschke &quot;Global Minima of Water Clusters (H2O)N, N ≤ 25, Described by Three Empirical Potentials&quot;, Journal of Physical Chemistry B '''107''' pp. 3914-3920 (2003)]<br /> {{numeric}}<br /> [[category: water]]<br /> [[category: contains Jmol]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=Water_clusters:_TIP4P_model&diff=9026 2009-09-29T13:58:37Z

<p>Briesta: adding TIP4P structures and energies</p> <hr /> <div>The following clusters are for the classical [[TIP4P | TIP4P model]] of [[water]] at a [[temperature]] of 0K.<br /> The structures and energies shown here were calculated by Dr. Javier Hernández Rojas and [[User:Briesta |Dr. Briesta Sigoñe González González]] of the [http://www.ull.es/ Universidad de La Laguna].<br /> :{| border=&quot;2&quot; cellpadding=&quot;5&quot; cellspacing=&quot;0&quot;<br /> |- <br /> |<br /> n=2{{Jmol_general|ClustersTIP4Pn2.xyz|&lt;nowiki&gt; Energy= -26.08762 kJ/mol&lt;/nowiki&gt;}} || <br /> n=3{{Jmol_general|ClustersTIP4Pn3.xyz|&lt;nowiki&gt; Energy= -69.99403 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=4{{Jmol_general|ClustersTIP4Pn4.xyz|&lt;nowiki&gt; Energy= -116.59062 kJ/mol&lt;/nowiki&gt;}}<br /> |- <br /> |<br /> n=5{{Jmol_general|ClustersTIP4Pn5.xyz|&lt;nowiki&gt; Energy= -152.10925 kJ/mol&lt;/nowiki&gt;}} || <br /> n=6{{Jmol_general|ClustersTIP4Pn6.xyz|&lt;nowiki&gt; Energy= -197.78092 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=7{{Jmol_general|ClustersTIP4Pn7.xyz|&lt;nowiki&gt; Energy= -243.57287 kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=8{{Jmol_general|ClustersTIP4Pn8.xyz|&lt;nowiki&gt; Energy= -305.51893 kJ/mol&lt;/nowiki&gt;}} || <br /> n=9{{Jmol_general|ClustersTIP4Pn9.xyz|&lt;nowiki&gt; Energy= -344.43587 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=10{{Jmol_general|ClustersTIP4Pn10.xyz|&lt;nowiki&gt; Energy= -391.02344 kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=11{{Jmol_general|ClustersTIP4Pn11.xyz|&lt;nowiki&gt; Energy= -431.48994 kJ/mol&lt;/nowiki&gt;}} || <br /> n=12{{Jmol_general|ClustersTIP4Pn12.xyz|&lt;nowiki&gt; Energy= -492.90925 kJ/mol&lt;/nowiki&gt;}} ||<br /> n=13{{Jmol_general|ClustersTIP4Pn13.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |- <br /> |<br /> n=14{{Jmol_general|ClustersTIP4Pn14.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=15{{Jmol_general|ClustersTIP4Pn15.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=16{{Jmol_general|ClustersTIP4Pn16.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} |- <br /> |<br /> n=17{{Jmol_general|ClustersTIP4Pn17.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} || <br /> n=18{{Jmol_general|ClustersTIP4Pn18.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} ||<br /> n=19{{Jmol_general|ClustersTIP4Pn19.xyz|&lt;nowiki&gt; Energy= kJ/mol&lt;/nowiki&gt;}} <br /> |}<br /> ==Related reading==<br /> *[http://www3.interscience.wiley.com/journal/48543/abstract J. A. Niesse and Howard R. Mayne &quot;Global optimization of atomic and molecular clusters using the space-fixed modified genetic algorithm method&quot;, Journal of Computational Chemistry '''18''' pp. 1233-1244 (1997)]<br /> *[http://dx.doi.org/10.1016/S0009-2614(98)00065-7 David J. Wales and Matthew P. Hodges &quot;Global minima of water clusters (H2O)n, n≤21, described by an empirical potential&quot;, Chemical Physics Letters '''286''' pp. 65-72 (1998)]<br /> *[http://dx.doi.org/10.1021/jp027783q H. Kabrede and R. Hentschke &quot;Global Minima of Water Clusters (H2O)N, N ≤ 25, Described by Three Empirical Potentials&quot;, Journal of Physical Chemistry B '''107''' pp. 3914-3920 (2003)]<br /> {{numeric}}<br /> [[category: water]]<br /> [[category: contains Jmol]]</div>

Briesta http://www.sklogwiki.org/SklogWiki/index.php?title=ClustersTIP4Pn12.xyz&diff=9025 2009-09-29T13:57:33Z

<p>Briesta: error corrected</p> <hr /> <div>36<br /> <br /> O -1.80146329039772 -0.248432485435651 -2.19399945721685<br /> H -2.21471957060874 0.586389099671201 -1.97371780391322<br /> H -1.83961414795590 -0.756333663874784 -1.38355961127882<br /> O -1.49406827696475 0.338849632493320 3.81505735117456<br /> H -0.622675390143981 0.716090747387195 3.93586884445286<br /> H -1.85651355319114 0.807832955341816 3.06344581353859<br /> O 0.792153647359661 0.381026070038380 -2.55592196363637<br /> H -0.125831390206691 0.111164249492609 -2.52927787437865<br /> H 1.09221065883764 0.125438955995058 -3.42820222586535<br /> O -1.49221081235930 -1.14712217405904 0.436409905293027<br /> H -1.43128262278190 -1.68218846590731 1.22775285112556<br /> H -1.75427024136503 -0.282002679865243 0.751251064151595<br /> O 0.721003171534429 1.91956740785982 1.10881325776912<br /> H 0.972061041430853 1.07572852704227 0.733130242369179<br /> H 0.969909875331372 1.85535115676660 2.03085098193056<br /> O -2.53833758887333 2.27721384269488 -1.29043773668084<br /> H -1.63443341047941 2.57431085009122 -1.39494823067307<br /> H -3.06654250362701 2.97408705629069 -1.67979506752110<br /> O 1.61793468716315 -1.29765740032106 2.67991184140957<br /> H 0.792395583666456 -1.76358898431074 2.81267021784997<br /> H 1.67315118719260 -1.17239812593641 1.73255072167672<br /> O -1.94399496930829 1.40234549454243 1.26773069700669<br /> H -2.33923558226722 1.77844579696419 0.481241498566898<br /> H -1.03106288715469 1.68851926098716 1.23787391134793<br /> O 9.068563100977328E-002 2.83818950067600 -1.45656498965273<br /> H 0.458087785715478 2.09205754783010 -1.93041581484597<br /> H 0.436066416219157 2.75184792010466 -0.568033007364563<br /> O 1.12829518255080 -0.543843053871948 3.145005867074017E-002<br /> H 1.21370130334334 -0.320661727723923 -0.895441374597648<br /> H 0.226365319632945 -0.851297449500832 0.122148216655408<br /> O -1.00845999502240 -2.16956990755300 2.96295924597703<br /> H -1.41608989132747 -2.81617348139829 3.53913068296880<br /> H -1.24384662994694 -1.32454723068813 3.34605407308826<br /> O 1.16773272298206 1.14227926260885 3.72780579386917<br /> H 1.41719986263444 0.270021658208116 3.42257693436355<br /> H 1.80350664197551 1.34760407587356 4.41327284914015<br /> <br /> [[category: xyz file]]</div>

Briesta