ChemWiki - User contributions [en]

Resgrp:comp-photo/DMT sugars/KcaseA

2014-10-28T14:48:06Z

Dm107:

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<jmol>
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Resgrp:comp-photo/DMT sugars/KcaseA2

2014-10-28T14:44:29Z

Dm107:

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<jmol>
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<jmol>
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<jmol>
<jmolApplet>
<title>Conformer 5 (17.60 kcal/mol)</title><color>white</color><size>400</size>
<script>frame 49</script><uploadedFileContents>B3LYP_631g2_Opt_S0_NoSymm_input0708.log</uploadedFileContents>
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Resgrp:comp-photo/DMT sugars/KcaseA2

2014-10-28T14:42:19Z

Dm107:

<jmol>
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<jmol>
<jmolApplet>
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<jmol>
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<jmol>
<jmolApplet>
<title>Conformer 5 (17.60 kcal/mol)</title><color>white</color><size>400</size>
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Resgrp:comp-photo/DMT sugars/KcaseA2

2014-10-28T14:41:16Z

Dm107:

<jmol>
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<jmol>
<jmolApplet>
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<jmol>
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Resgrp:comp-photo/DMT sugars/KcaseA2

2014-10-28T14:40:32Z

Dm107:

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File:B3LYP 631g2 Opt S0 NoSymm input0569.log

2014-10-28T14:15:43Z

Dm107:

File:B3LYP 631g2 Opt S0 NoSymm input0817.log

2014-10-28T14:13:30Z

Dm107: Dm107 uploaded a new version of "File:B3LYP 631g2 Opt S0 NoSymm input0817.log"

Resgrp:comp-photo/DMT sugars/KcaseA2

2014-10-28T14:12:05Z

Dm107:

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<title>Conformer 1 (0.00 kcal/mol)</title><color>white</color><size>400</size>
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<jmolApplet>
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<jmol>
<jmolApplet>
<title>Conformer 5 (17.60 kcal/mol)</title><color>white</color><size>400</size>
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Resgrp:comp-photo/DMT sugars/KcaseA2

2014-10-28T14:10:06Z

Dm107:

File:B3LYP 631g2 Opt S0 NoSymm input0708.log

2014-10-28T14:09:06Z

Dm107:

File:B3LYP 631g2 Opt S0 NoSymm input0722.log

2014-10-28T14:08:50Z

Dm107:

File:B3LYP 631g2 Opt S0 NoSymm input0779.log

2014-10-28T14:08:32Z

Dm107:

File:B3LYP 631g2 Opt S0 NoSymm input0817.log

2014-10-28T14:08:15Z

Dm107:

File:B3LYP 631g2 Opt S0 NoSymm input0818.log

2014-10-28T14:07:56Z

Dm107:

Resgrp:comp-photo/DMT sugars/KcaseA

2014-10-28T14:04:26Z

Dm107:

<jmol>
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<title>Conformer 1 (0.00 kcal/mol)</title><color>white</color><size>400</size>
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<jmol>
<jmolApplet>
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<jmol>
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<jmol>
<jmolApplet>
<title>Conformer 5 (7.09 kcal/mol)</title><color>white</color><size>400</size>
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File:B3LYP 631g2 FreqHP S0 NoSymm input0601.log

2014-10-28T14:03:39Z

Dm107:

Resgrp:comp-photo/DMT sugars/KcaseA

2014-10-28T14:01:18Z

Dm107:

<jmol>
<jmolApplet>
<title>Conformer 2 (1.73 kcal/mol)</title><color>white</color><size>400</size>
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<jmol>
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<title>Conformer 5 (7.09 kcal/mol)</title><color>white</color><size>400</size>
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Resgrp:comp-photo/DMT sugars/KcaseA

2014-10-28T13:59:54Z

Dm107:

<jmol>
<jmolApplet>
<title>Conformer 1 (1.73 kcal/mol)</title><color>white</color><size>400</size>
<uploadedFileContents>B3LYP_631g2_Opt_S0_NoSymm_input0565.log</uploadedFileContents>
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File:B3LYP 631g2 Opt S0 NoSymm input0549.log

2014-10-28T13:59:14Z

Dm107:

File:B3LYP 631g2 Opt S0 NoSymm input0565.log

2014-10-28T13:58:48Z

Dm107:

File:B3LYP 631g2 Opt S0 NoSymm input0630.log

2014-10-28T13:58:25Z

Dm107: Dm107 uploaded a new version of "File:B3LYP 631g2 Opt S0 NoSymm input0630.log"

File:B3LYP 631g2 Opt S0 NoSymm input0081.log

2014-10-28T13:57:41Z

Dm107:

File:B3LYP 631g2 Opt S0 NoSymm input0630.log

2014-10-28T13:56:04Z

Dm107:

Resgrp:comp-photo/DMT sugars/KcaseA

2014-10-28T13:43:38Z

Dm107:

<jmol>
<jmolApplet>
<title>Conformer 1 (0.00 kcal/mol)</title><color>white</color><size>400</size>
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Resgrp:comp-photo/DMT sugars/KcaseA2

2014-10-28T13:42:45Z

Dm107: Created page with "<jmol> <jmolApplet> <title>Conformer 5 (0.00 kcal/mol)</title><color>white</color><size>400</size> <uploadedFileContents>GalacEster3_B3LYP_631g2_FreqHP_S0_NoSymm_Geom5.log</up..."

<jmol>
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Resgrp:comp-photo/DMT sugars/KcaseA

2014-10-28T13:42:29Z

Resgrp:comp-photo/DMT sugars

2014-10-28T13:41:16Z

Dm107: /* Sugars */

= Sugars =

== Protocol ==
[[Image:protocol.jpg]]

== Case A ==

[[Image:dp3dm3.jpg]]

=== [[Resgrp:comp-photo/DMT sugars/caseA| DP3DM3 (no metal)]] ===
=== [[Resgrp:comp-photo/DMT sugars/KcaseA| DP3DM3 (Potassium+)]] ===
=== [[Resgrp:comp-photo/DMT sugars/KcaseA2| DP4DM4 (Potassium+)]] ===

== Case B ==

[[Image:dp4dm3_1.jpg]]

=== [[Resgrp:comp-photo/DMT sugars/caseB| Geometries Case B (no metal)]] ===
=== [[Resgrp:comp-photo/DMT sugars/KcaseB| Geometries Case B (Potassium+)]] ===

== Case C ==

[[Image:dp4dm3_2.jpg]]

=== [[Resgrp:comp-photo/DMT sugars/caseC| Geometries Case C (no metal)]] ===
=== [[Resgrp:comp-photo/DMT sugars/KcaseC| Geometries Case C (Potassium+)]] ===

Resgrp:comp-photo/DMT sugars

2014-10-28T13:40:44Z

Dm107: /* Sugars */

= Sugars =

== Protocol ==
[[Image:protocol.jpg]]

== Case A ==

[[Image:dp3dm3.jpg]]

=== [[Resgrp:comp-photo/DMT sugars/caseA| DM3DP3 (no metal)]] ===
=== [[Resgrp:comp-photo/DMT sugars/KcaseA| DM3DP3 (Potassium+)]] ===
=== [[Resgrp:comp-photo/DMT sugars/KcaseA2| DM4DP4 (Potassium+)]] ===

== Case B ==

[[Image:dp4dm3_1.jpg]]

=== [[Resgrp:comp-photo/DMT sugars/caseB| Geometries Case B (no metal)]] ===
=== [[Resgrp:comp-photo/DMT sugars/KcaseB| Geometries Case B (Potassium+)]] ===

== Case C ==

[[Image:dp4dm3_2.jpg]]

=== [[Resgrp:comp-photo/DMT sugars/caseC| Geometries Case C (no metal)]] ===
=== [[Resgrp:comp-photo/DMT sugars/KcaseC| Geometries Case C (Potassium+)]] ===

Resgrp:comp-photo/DMT sugars

2014-10-28T13:40:00Z

Dm107: /* Sugars */

= Sugars =

== Protocol ==
[[Image:protocol.jpg]]

== Case A ==

[[Image:dp3dm3.jpg]]

=== [[Resgrp:comp-photo/DMT sugars/caseA| DM3DP3 (no metal)]] ===
=== [[Resgrp:comp-photo/DMT sugars/KcaseA| DM3DP3 (Potassium+)]] ===
=== [[Resgrp:comp-photo/DMT sugars/KcaseA| DM4DP4 (Potassium+)]] ===

== Case B ==

[[Image:dp4dm3_1.jpg]]

=== [[Resgrp:comp-photo/DMT sugars/caseB| Geometries Case B (no metal)]] ===
=== [[Resgrp:comp-photo/DMT sugars/KcaseB| Geometries Case B (Potassium+)]] ===

== Case C ==

[[Image:dp4dm3_2.jpg]]

=== [[Resgrp:comp-photo/DMT sugars/caseC| Geometries Case C (no metal)]] ===
=== [[Resgrp:comp-photo/DMT sugars/KcaseC| Geometries Case C (Potassium+)]] ===

Resgrp:comp-photo/DMT sugars

2014-10-28T13:38:28Z

Dm107: /* Sugars */

= Sugars =

== Protocol ==
[[Image:protocol.jpg]]

== Case A ==

[[Image:dp3dm3.jpg]]

=== [[Resgrp:comp-photo/DMT sugars/caseA| Geometries Case A (no metal)]] ===
=== [[Resgrp:comp-photo/DMT sugars/KcaseA| Geometries Case A (Potassium+)]] ===

== Case B ==

[[Image:dp4dm3_1.jpg]]

=== [[Resgrp:comp-photo/DMT sugars/caseB| Geometries Case B (no metal)]] ===
=== [[Resgrp:comp-photo/DMT sugars/KcaseB| Geometries Case B (Potassium+)]] ===

== Case C ==

[[Image:dp4dm3_2.jpg]]

=== [[Resgrp:comp-photo/DMT sugars/caseC| Geometries Case C (no metal)]] ===
=== [[Resgrp:comp-photo/DMT sugars/KcaseC| Geometries Case C (Potassium+)]] ===

Resgrp:comp-photo/DMT sugars

2014-10-28T13:36:10Z

Dm107: /* Sugars */

= Sugars =

== Protocol ==
[[Image:protocol.jpg]]

== Case A ==

[[Image:dp3dm3.jpg]]

=== [[Resgrp:comp-photo/DMT sugars/caseA| Geometries Case A (no metal)]] ===
=== [[Resgrp:comp-photo/DMT sugars/KcaseA| Geometries Case A (Potassium+)]] ===

== Case B ==

[[Image:dp4dm3_1.jpg]]

=== [[Resgrp:comp-photo/DMT sugars/caseB| Geometries Case B (no metal)]] ===
=== [[Resgrp:comp-photo/DMT sugars/KcaseB| Geometries Case B (Potassium+)]] ===
== Case C ==

[[Image:dp4dm3_2.jpg]]

=== [[Resgrp:comp-photo/DMT sugars/caseC| Geometries Case C (no metal)]] ===
=== [[Resgrp:comp-photo/DMT sugars/KcaseC| Geometries Case C (Potassium+)]] ===

Resgrp:comp-photo/DMT sugars

2014-10-28T13:34:25Z

Dm107: /* Sugars */

= Sugars =

== Protocol ==
[[Image:protocol.jpg]]

== Case A ==

[[Image:dp3dm3.jpg]]

=== [[Resgrp:comp-photo/DMT sugars/caseA| Geometries Case A (no metal)]] ===

== Case B ==

[[Image:dp4dm3_1.jpg]]

=== [[Resgrp:comp-photo/DMT sugars/caseB| Geometries Case B (no metal)]] ===

== Case C ==

[[Image:dp4dm3_2.jpg]]

=== [[Resgrp:comp-photo/DMT sugars/caseC| Geometries Case C (no metal)]] ===

Resgrp:comp-photo/DMT sugars

2014-09-12T07:01:53Z

Dm107:

= Sugars =

== Protocol ==
[[Image:protocol.jpg]]

== Case A ==

[[Image:dp3dm3.jpg]]

=== [[Resgrp:comp-photo/DMT sugars/caseA| Geometries Case A]] ===

== Case B ==

[[Image:dp4dm3_1.jpg]]

=== [[Resgrp:comp-photo/DMT sugars/caseB| Geometries Case B]] ===

== Case C ==

[[Image:dp4dm3_2.jpg]]

=== [[Resgrp:comp-photo/DMT sugars/caseC| Geometries Case C]] ===

Resgrp:comp-photo/DMT sugars/caseB

2014-09-11T18:51:44Z

Dm107:

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<jmol>
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<jmol>
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Resgrp:comp-photo/DMT sugars/caseB

2014-09-11T18:50:51Z

Dm107:

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<jmol>
<jmolApplet>
<title>Conformer 3g (2.60 kcal/mol)</title><color>white</color><size>400</size>
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</jmolApplet>
</jmol>
<jmol>
<jmolApplet>
<title>Conformer 7 (10.01 kcal/mol)</title><color>white</color><size>400</size>
<uploadedFileContents>GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom7.log</uploadedFileContents>
</jmolApplet>
</jmol>

<jmol>
<jmolApplet>
<title>Conformer 9 (10.34 kcal/mol)</title><color>white</color><size>400</size>
<uploadedFileContents>GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9.log</uploadedFileContents>
</jmolApplet>
</jmol>

<jmol>
<jmolApplet>
<title>Conformer 3 (11.41 kcal/mol)</title><color>white</color><size>400</size>
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</jmolApplet>
</jmol>

File:GalacEster4b B3LYP 631g2 Opt S0 NoSymm Geom3f.log

2014-09-11T18:50:22Z

Dm107:

Resgrp:comp-photo/DMT sugars/caseB

2014-09-11T18:50:04Z

Dm107:

<jmol>
<jmolApplet>
<title>Conformer 3h (0.00 kcal/mol)</title><color>white</color><size>400</size>
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</jmolApplet>
</jmol>

<jmol>
<jmolApplet>
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</jmolApplet>
</jmol>
<jmol>
<jmolApplet>
<title>Conformer 7 (10.01 kcal/mol)</title><color>white</color><size>400</size>
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</jmolApplet>
</jmol>

<jmol>
<jmolApplet>
<title>Conformer 9 (10.34 kcal/mol)</title><color>white</color><size>400</size>
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</jmolApplet>
</jmol>

<jmol>
<jmolApplet>
<title>Conformer 3 (11.41 kcal/mol)</title><color>white</color><size>400</size>
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</jmolApplet>
</jmol>

File:GalacEster4b B3LYP 631g2 Opt S0 NoSymm Geom3g.log

2014-09-11T18:49:46Z

Dm107:

Resgrp:comp-photo/DMT sugars/caseC

2014-09-11T18:46:53Z

Dm107:

<jmol>
<jmolApplet>
<title>Conformer 9 (0.00 kcal/mol)</title><color>white</color><size>400</size>
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</jmolApplet>
</jmol>

<jmol>
<jmolApplet>
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</jmolApplet>
</jmol>

<jmol>
<jmolApplet>
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</jmolApplet>
</jmol>

<jmol>
<jmolApplet>
<title>Conformer 5b (3.83 kcal/mol)</title><color>white</color><size>400</size>
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</jmolApplet>
</jmol>

<jmol>
<jmolApplet>
<title>Conformer 5b (3.81 kcal/mol)</title><color>white</color><size>400</size>
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</jmolApplet>
</jmol>

File:GalacEster4d B3LYP 631g2 Opt S0 NoSymm Geom3d.log

2014-09-11T18:46:12Z

Dm107:

Resgrp:comp-photo/DMT sugars/caseC

2014-09-11T18:45:48Z

Dm107:

<jmol>
<jmolApplet>
<title>Conformer 9 (0.00 kcal/mol)</title><color>white</color><size>400</size>
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</jmolApplet>
</jmol>

<jmol>
<jmolApplet>
<title>Conformer 7d (0.47 kcal/mol)</title><color>white</color><size>400</size>
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</jmolApplet>
</jmol>

<jmol>
<jmolApplet>
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</jmolApplet>
</jmol>

<jmol>
<jmolApplet>
<title>Conformer 5b (3.81 kcal/mol)</title><color>white</color><size>400</size>
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</jmolApplet>
</jmol>

File:GalacEster4d B3LYP 631g2 Opt S0 NoSymm Geom5b.log

2014-09-11T18:45:43Z

Dm107:

Resgrp:comp-photo/DMT sugars/caseC

2014-09-11T18:44:40Z

Dm107:

File:GalacEster4d B3LYP 631g2 Opt S0 NoSymm Geom9b.log

2014-09-11T18:44:35Z

Dm107:

Resgrp:comp-photo/DMT sugars/caseC

2014-09-11T18:43:43Z

Dm107:

Resgrp:comp-photo/DMT sugars/caseC

2014-09-11T18:43:19Z

Dm107:

File:GalacEster4d B3LYP 631g2 Opt S0 NoSymm Geom7d.log

2014-09-11T18:43:14Z

Dm107:

Resgrp:comp-photo/DMT sugars/caseC

2014-09-11T18:42:10Z

Dm107:

File:GalacEster4d B3LYP 631g2 Opt S0 NoSymm Geom9.log

2014-09-11T18:42:05Z

Dm107:

Resgrp:comp-photo/DMT sugars/caseC

2014-09-11T18:36:50Z