Water clusters: TIP4PQ/2005 model - Revision history

Carl McBride: Added energies and removed stub template

2010-02-05T13:32:54Z

Added energies and removed stub template

Carl McBride: Added stub template since structures have yet to be uploaded.

2010-02-05T12:16:47Z

Added stub template since structures have yet to be uploaded.

← Older revision		Revision as of 14:16, 5 February 2010
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			{{stub-general}}
	The following [[water clusters \| clusters]] are for the [[TIP4PQ/2005 \| TIP4PQ/2005 model]] of [[water]] at a [[temperature]] of 0K.		The following [[water clusters \| clusters]] are for the [[TIP4PQ/2005 \| TIP4PQ/2005 model]] of [[water]] at a [[temperature]] of 0K.
	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].		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].

Carl McBride: /* Related reading */ Added a new publication.

2010-02-04T10:51:46Z

Related reading: Added a new publication.

← Older revision		Revision as of 12:51, 4 February 2010
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	\|}		\|}
	==Related reading==		==Related reading==
			*[http://dx.doi.org/10.1021/jp910770y Briesta S. González, Eva G. Noya, Carlos Vega and Luis M. Sesé "Nuclear Quantum Effects in Water Clusters: The Role of the Molecular Flexibility", Journal of Physical Chemistry B (Article ASAP) (2010)]

	{{numeric}}		{{numeric}}
	[[category: water]]		[[category: water]]
	[[category: contains Jmol]]		[[category: contains Jmol]]

Briesta: Water clusters: TIP4PQ/2005 model created

2009-11-12T12:05:18Z

Water clusters: TIP4PQ/2005 model created

New page

The following [[water clusters | clusters]] are for the [[TIP4PQ/2005 | TIP4PQ/2005 model]] of [[water]] at a [[temperature]] of 0K.
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].
:{| border="2" cellpadding="5" cellspacing="0"
|-
|
n=2{{Jmol_general|ClustersTIP4PQ2005n2.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=3{{Jmol_general|ClustersTIP4PQ2005n3.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=4{{Jmol_general|ClustersTIP4PQ2005n4.xyz|<nowiki> Energy= kJ/mol</nowiki>}}
|-
|
n=5{{Jmol_general|ClustersTIP4PQ2005n5.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=6{{Jmol_general|ClustersTIP4PQ2005n6.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=7{{Jmol_general|ClustersTIP4PQ2005n7.xyz|<nowiki> Energy= kJ/mol</nowiki>}}
|-
|
n=8{{Jmol_general|ClustersTIP4PQ2005n8.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=9{{Jmol_general|ClustersTIP4PQ2005n9.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=10{{Jmol_general|ClustersTIP4PQ2005n10.xyz|<nowiki> Energy= kJ/mol</nowiki>}}
|-
|
n=11{{Jmol_general|ClustersTIP4PQ2005n11.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=12{{Jmol_general|ClustersTIP4PQ2005n12.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=13{{Jmol_general|ClustersTIP4PQ2005n13.xyz|<nowiki> Energy= kJ/mol</nowiki>}}
|-
|
n=14{{Jmol_general|ClustersTIP4PQ2005n14.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=15{{Jmol_general|ClustersTIP4PQ2005n15.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=16{{Jmol_general|ClustersTIP4PQ2005n16.xyz|<nowiki> Energy= kJ/mol</nowiki>}} |-
|
n=17{{Jmol_general|ClustersTIP4PQ2005n17.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=18{{Jmol_general|ClustersTIP4PQ2005n18.xyz|<nowiki> Energy= kJ/mol</nowiki>}} ||
n=19{{Jmol_general|ClustersTIP4PQ2005n19.xyz|<nowiki> Energy= kJ/mol</nowiki>}}
|}
==Related reading==

{{numeric}}
[[category: water]]
[[category: contains Jmol]]

← Older revision		Revision as of 15:32, 5 February 2010
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	~~{{stub-general}}~~		The following [[water clusters \| clusters]] are for the [[TIP4PQ/2005 \| TIP4PQ/2005 model]] of [[water]] at a [[temperature]] of 0K <ref>[http://dx.doi.org/10.1021/jp910770y Briesta S. González, Eva G. Noya, Carlos Vega and Luis M. Sesé "Nuclear Quantum Effects in Water Clusters: The Role of the Molecular Flexibility", Journal of Physical Chemistry B (Article ASAP) (2010)]</ref>
	The following [[water clusters \| clusters]] are for the [[TIP4PQ/2005 \| TIP4PQ/2005 model]] of [[water]] at a [[temperature]] of 0K.
	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].		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].
	:{\| border="2" cellpadding="5" cellspacing="0"		:{\| border="2" cellpadding="5" cellspacing="0"
	\|-		\|-
	\|		\|
	n=2{{Jmol_general\|ClustersTIP4PQ2005n2.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|		n=2{{Jmol_general\|ClustersTIP4PQ2005n2.xyz\|<nowiki> Energy= -7.516097 kcal/mol</nowiki>}} \|\|
	n=3{{Jmol_general\|ClustersTIP4PQ2005n3.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|		n=3{{Jmol_general\|ClustersTIP4PQ2005n3.xyz\|<nowiki> Energy= -20.165246 kcal/mol</nowiki>}} \|\|
	n=4{{Jmol_general\|ClustersTIP4PQ2005n4.xyz\|<nowiki> Energy= kJ/mol</nowiki>}}		n=4{{Jmol_general\|ClustersTIP4PQ2005n4.xyz\|<nowiki> Energy= -33.583716 kcal/mol</nowiki>}}
	\|-		\|-
	\|		\|
	n=5{{Jmol_general\|ClustersTIP4PQ2005n5.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|		n=5{{Jmol_general\|ClustersTIP4PQ2005n5.xyz\|<nowiki> Energy= -43.774120 kcal/mol</nowiki>}} \|\|
	n=6{{Jmol_general\|ClustersTIP4PQ2005n6.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|		n=6{{Jmol_general\|ClustersTIP4PQ2005n6.xyz\|<nowiki> Energy= -57.033936 kcal/mol</nowiki>}} \|\|
	n=7{{Jmol_general\|ClustersTIP4PQ2005n7.xyz\|<nowiki> Energy= kJ/mol</nowiki>}}		n=7{{Jmol_general\|ClustersTIP4PQ2005n7.xyz\|<nowiki> Energy= -70.235516 kcal/mol</nowiki>}}
	\|-		\|-
	\|		\|
	n=8{{Jmol_general\|ClustersTIP4PQ2005n8.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|		n=8{{Jmol_general\|ClustersTIP4PQ2005n8.xyz\|<nowiki> Energy= -88.149828 kcal/mol</nowiki>}} \|\|
	n=9{{Jmol_general\|ClustersTIP4PQ2005n9.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|		n=9{{Jmol_general\|ClustersTIP4PQ2005n9.xyz\|<nowiki> Energy= -99.295294 kcal/mol</nowiki>}} \|\|
	n=10{{Jmol_general\|ClustersTIP4PQ2005n10.xyz\|<nowiki> Energy= kJ/mol</nowiki>}}		n=10{{Jmol_general\|ClustersTIP4PQ2005n10.xyz\|<nowiki> Energy= -112.754416 kcal/mol</nowiki>}}
	\|-		\|-
	\|		\|
	n=11{{Jmol_general\|ClustersTIP4PQ2005n11.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|		n=11{{Jmol_general\|ClustersTIP4PQ2005n11.xyz\|<nowiki> Energy= -124.403343 kcal/mol</nowiki>}} \|\|
	n=12{{Jmol_general\|ClustersTIP4PQ2005n12.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|		n=12{{Jmol_general\|ClustersTIP4PQ2005n12.xyz\|<nowiki> Energy= -142.200360 kcal/mol</nowiki>}} \|\|
	n=13{{Jmol_general\|ClustersTIP4PQ2005n13.xyz\|<nowiki> Energy= kJ/mol</nowiki>}}		n=13{{Jmol_general\|ClustersTIP4PQ2005n13.xyz\|<nowiki> Energy= -153.777067 kcal/mol</nowiki>}}
	\|-		\|-
	\|		\|
	n=14{{Jmol_general\|ClustersTIP4PQ2005n14.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|		n=14{{Jmol_general\|ClustersTIP4PQ2005n14.xyz\|<nowiki> Energy= -168.135590 kcal/mol</nowiki>}} \|\|
	n=15{{Jmol_general\|ClustersTIP4PQ2005n15.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|		n=15{{Jmol_general\|ClustersTIP4PQ2005n15.xyz\|<nowiki> Energy= -181.161995 kcal/mol</nowiki>}} \|\|
	n=16{{Jmol_general\|ClustersTIP4PQ2005n16.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|-		n=16{{Jmol_general\|ClustersTIP4PQ2005n16.xyz\|<nowiki> Energy= -196.514098 kcal/mol</nowiki>}} \|-
	\|		\|
	n=17{{Jmol_general\|ClustersTIP4PQ2005n17.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|		n=17{{Jmol_general\|ClustersTIP4PQ2005n17.xyz\|<nowiki> Energy= -208.809158 kcal/mol</nowiki>}} \|\|
	n=18{{Jmol_general\|ClustersTIP4PQ2005n18.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|		n=18{{Jmol_general\|ClustersTIP4PQ2005n18.xyz\|<nowiki> Energy= -223.035394 kcal/mol</nowiki>}} \|\|
	n=19{{Jmol_general\|ClustersTIP4PQ2005n19.xyz\|<nowiki> Energy= kJ/mol</nowiki>}}		n=19{{Jmol_general\|ClustersTIP4PQ2005n19.xyz\|<nowiki> Energy= -236.769564 kcal/mol</nowiki>}}
	\|}		\|}
	==Related reading==		==Related reading==
	*[http://dx.doi.org/10.1021/jp910770y Briesta S. González, Eva G. Noya, Carlos Vega and Luis M. Sesé "Nuclear Quantum Effects in Water Clusters: The Role of the Molecular Flexibility", Journal of Physical Chemistry B (Article ASAP) (2010)]		<references/>

	{{numeric}}		{{numeric}}
	[[category: water]]		[[category: water]]
	[[category: contains Jmol]]		[[category: contains Jmol]]