ChemWiki - User contributions [en]

Rep:Mod:Chloe Baker

2020-04-09T15:50:13Z

Cb3218: /* Pentafluorophosphine */

==Chemistry==

=== Patricia Hunt Molecules ===

====Ammonia ====
Molecular Formular NH3

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -56.56

Point Group C3v

<pre> Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES</pre>

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>CB AMMONIA OPTIMISATION POP.LOG</uploadedFileContents><script>frame x.y</script></jmolApplet></jmol>

{| class="wikitable" border="1"
|+Vibrations
|-
|style="text-align: center;"|Wavenumber cm-1
|style="text-align: center;"|1090
|style="text-align: center;"|1694
|-
|style="text-align: center;"|Symmetry
|style="text-align: center;"|A1
|style="text-align: center;"|E
|-
|style="text-align: center;"|Intensity
|style="text-align: center;"|145
|style="text-align: center;"|14
|-
|style="text-align: center;"|Image
|align="center"|[[File:Screen Shot 2020-04-07 at 15.42.53.png|150px]]
|align="center"|[[File:Screen Shot 2020-04-07 at 15.43.19.png|150px]]
|}

[[File:CB Ammonia Charge Distribution.png|150px|center|thumb|Charge Distribution on Ammonia Molecule]]

====Nitrogen ====
Molecular Formular N2

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52

Point Group D∞h

<pre> Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES</pre>

<jmol><jmolApplet>
<title>Nitrogen</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>CB NITROGEN OPTIMISATION POP.LOG</uploadedFileContents><script>frame x.y</script></jmolApplet></jmol>

{| class="wikitable" border="1"
|+Vibrations
|-
|style="text-align: center;"|Wavenumber cm-1
|style="text-align: center;"|2457

|-
|style="text-align: center;"|Symmetry
|style="text-align: center;"|SGG

|-
|style="text-align: center;"|Intensity
|style="text-align: center;"|0

|-
|style="text-align: center;"|Image
|align="center"|[[File:CB Nitrogen Vibration.png|150px]]

|}

[[File:CB Nitrogen Charges.png|150px|center|thumb|Charge Distribution on Nitrogen Molecule]]

====Hydrogen ====
Molecular Formular H2

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.18

Point Group D∞h

<pre>Item Value Threshold Converged?
Maximum Force 0.000211 0.000450 YES
RMS Force 0.000211 0.000300 YES
Maximum Displacement 0.000278 0.001800 YES
RMS Displacement 0.000393 0.001200 YES</pre>

<jmol><jmolApplet>
<title>Hydrogen</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>CB HYDROGEN OPTIMISATION POP.LOG</uploadedFileContents><script>frame x.y</script></jmolApplet></jmol>

{| class="wikitable" border="1"
|+Vibrations
|-
|style="text-align: center;"|Wavenumber cm-1
|style="text-align: center;"|4461

|-
|style="text-align: center;"|Symmetry
|style="text-align: center;"|SGG

|-
|style="text-align: center;"|Intensity
|style="text-align: center;"|0

|-
|style="text-align: center;"|Image
|align="center"|[[File:CB Hydrogen Vibrations.png|150px]]

|}

[[File:B Hydrogen Charges.png|150px|center|thumb|Charge Distribution on Hydrogen Molecule]]

====Pentafluorophosphine ====
Molecular Formular PF5

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -840.68

Point Group D3h

<pre>Item Value Threshold Converged?
Maximum Force 0.000027 0.000450 YES
RMS Force 0.000011 0.000300 YES
Maximum Displacement 0.000061 0.001800 YES
RMS Displacement 0.000026 0.001200 YES</pre>

<jmol><jmolApplet>
<title>Pentafluorophosphine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>CB PF5 OPTIMISATION POP.LOG</uploadedFileContents><script>frame x.y</script></jmolApplet></jmol>

{| class="wikitable" border="1"
|+Vibrations
|-
|style="text-align: center;"|Wavenumber cm-1
|style="text-align: center;"|172
|style="text-align: center;"|172
|style="text-align: center;"|478
|style="text-align: center;"|478
|style="text-align: center;"|503
|style="text-align: center;"|503
|style="text-align: center;"|544
|style="text-align: center;"|668
|style="text-align: center;"|783
|style="text-align: center;"|995
|style="text-align: center;"|1021
|style="text-align: center;"|1021

|-
|style="text-align: center;"|Symmetry
|style="text-align: center;"|E'
|style="text-align: center;"|E'
|style="text-align: center;"|E"
|style="text-align: center;"|E"
|style="text-align: center;"|E'
|style="text-align: center;"|E'
|style="text-align: center;"|A2"
|style="text-align: center;"|A1'
|style="text-align: center;"|A1'
|style="text-align: center;"|A2"
|style="text-align: center;"|E'
|style="text-align: center;"|E'

|-
|style="text-align: center;"|Intensity
|style="text-align: center;"|0.035
|style="text-align: center;"|0.035
|style="text-align: center;"|0
|style="text-align: center;"|0
|style="text-align: center;"|37.88
|style="text-align: center;"|37.88
|style="text-align: center;"|43.33
|style="text-align: center;"|0
|style="text-align: center;"|0
|style="text-align: center;"|363.16
|style="text-align: center;"|247.68
|style="text-align: center;"|247.68

|}

[[File:CB PF5 Charges.png|150px|center|thumb|Charge Distribution on PF5 Molecule]]

===Ligands===
====Allosterical Switches====
====Redox Switches====
===Complexes===
====Allosterical Switches====
====Redox Switches====

Rep:Mod:Chloe Baker

2020-04-09T15:48:56Z

Cb3218: /* Chemistry */

==Chemistry==

=== Patricia Hunt Molecules ===

====Ammonia ====
Molecular Formular NH3

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -56.56

Point Group C3v

<pre> Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES</pre>

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>CB AMMONIA OPTIMISATION POP.LOG</uploadedFileContents><script>frame x.y</script></jmolApplet></jmol>

{| class="wikitable" border="1"
|+Vibrations
|-
|style="text-align: center;"|Wavenumber cm-1
|style="text-align: center;"|1090
|style="text-align: center;"|1694
|-
|style="text-align: center;"|Symmetry
|style="text-align: center;"|A1
|style="text-align: center;"|E
|-
|style="text-align: center;"|Intensity
|style="text-align: center;"|145
|style="text-align: center;"|14
|-
|style="text-align: center;"|Image
|align="center"|[[File:Screen Shot 2020-04-07 at 15.42.53.png|150px]]
|align="center"|[[File:Screen Shot 2020-04-07 at 15.43.19.png|150px]]
|}

[[File:CB Ammonia Charge Distribution.png|150px|center|thumb|Charge Distribution on Ammonia Molecule]]

====Nitrogen ====
Molecular Formular N2

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52

Point Group D∞h

<pre> Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES</pre>

<jmol><jmolApplet>
<title>Nitrogen</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>CB NITROGEN OPTIMISATION POP.LOG</uploadedFileContents><script>frame x.y</script></jmolApplet></jmol>

{| class="wikitable" border="1"
|+Vibrations
|-
|style="text-align: center;"|Wavenumber cm-1
|style="text-align: center;"|2457

|-
|style="text-align: center;"|Symmetry
|style="text-align: center;"|SGG

|-
|style="text-align: center;"|Intensity
|style="text-align: center;"|0

|-
|style="text-align: center;"|Image
|align="center"|[[File:CB Nitrogen Vibration.png|150px]]

|}

[[File:CB Nitrogen Charges.png|150px|center|thumb|Charge Distribution on Nitrogen Molecule]]

====Hydrogen ====
Molecular Formular H2

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.18

Point Group D∞h

<pre>Item Value Threshold Converged?
Maximum Force 0.000211 0.000450 YES
RMS Force 0.000211 0.000300 YES
Maximum Displacement 0.000278 0.001800 YES
RMS Displacement 0.000393 0.001200 YES</pre>

<jmol><jmolApplet>
<title>Hydrogen</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>CB HYDROGEN OPTIMISATION POP.LOG</uploadedFileContents><script>frame x.y</script></jmolApplet></jmol>

{| class="wikitable" border="1"
|+Vibrations
|-
|style="text-align: center;"|Wavenumber cm-1
|style="text-align: center;"|4461

|-
|style="text-align: center;"|Symmetry
|style="text-align: center;"|SGG

|-
|style="text-align: center;"|Intensity
|style="text-align: center;"|0

|-
|style="text-align: center;"|Image
|align="center"|[[File:CB Hydrogen Vibrations.png|150px]]

|}

[[File:B Hydrogen Charges.png|150px|center|thumb|Charge Distribution on Hydrogen Molecule]]

====Pentafluorophosphine ====
Molecular Formular PF5

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -840.68

Point Group D3h

<pre>Item Value Threshold Converged?
Maximum Force 0.000027 0.000450 YES
RMS Force 0.000011 0.000300 YES
Maximum Displacement 0.000061 0.001800 YES
RMS Displacement 0.000026 0.001200 YES</pre>

<jmol><jmolApplet>
<title>Pentafluorophosphine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>CB PF5 OPTIMISATION POP.LOG</uploadedFileContents><script>frame x.y</script></jmolApplet></jmol>

{| class="wikitable" border="1"
|+Vibrations
|-
|style="text-align: center;"|Wavenumber cm-1
|style="text-align: center;"|172
|style="text-align: center;"|172
|style="text-align: center;"|478
|style="text-align: center;"|478
|style="text-align: center;"|503
|style="text-align: center;"|503
|style="text-align: center;"|544
|style="text-align: center;"|668
|style="text-align: center;"|783
|style="text-align: center;"|995
|style="text-align: center;"|1021
|style="text-align: center;"|1021

|-
|style="text-align: center;"|Symmetry
|style="text-align: center;"|E'
|style="text-align: center;"|E'
|style="text-align: center;"|E''
|style="text-align: center;"|E''
|style="text-align: center;"|E'
|style="text-align: center;"|E'
|style="text-align: center;"|A2''
|style="text-align: center;"|A1'
|style="text-align: center;"|A1'
|style="text-align: center;"|A2''
|style="text-align: center;"|E'
|style="text-align: center;"|E'

|-
|style="text-align: center;"|Intensity
|style="text-align: center;"|0.035
|style="text-align: center;"|0.035
|style="text-align: center;"|0
|style="text-align: center;"|0
|style="text-align: center;"|37.88
|style="text-align: center;"|37.88
|style="text-align: center;"|43.33
|style="text-align: center;"|0
|style="text-align: center;"|0
|style="text-align: center;"|363.16
|style="text-align: center;"|247.68
|style="text-align: center;"|247.68

|}

[[File:CB PF5 Charges.png|150px|center|thumb|Charge Distribution on PF5 Molecule]]

===Ligands===
====Allosterical Switches====
====Redox Switches====
===Complexes===
====Allosterical Switches====
====Redox Switches====

File:CB PF5 Charges.png

2020-04-09T15:39:35Z

Cb3218:

File:CB PF5 OPTIMISATION POP.LOG

2020-04-09T15:39:11Z

Cb3218:

Rep:Mod:Chloe Baker

2020-04-08T16:29:20Z

Cb3218: /* Patricia Hunt Molecules */

Rep:Mod:Chloe Baker

2020-04-08T16:28:20Z

Cb3218: /* Chemistry */

File:CB Hydrogen Vibrations.png

2020-04-08T16:25:47Z

Cb3218:

File:B Hydrogen Charges.png

2020-04-08T16:25:31Z

Cb3218:

File:CB HYDROGEN OPTIMISATION POP.LOG

2020-04-08T16:25:15Z

Cb3218:

Rep:Mod:Chloe Baker

2020-04-08T16:23:04Z

Cb3218: /* Chemistry */

Rep:Mod:Chloe Baker

2020-04-08T16:08:43Z

Cb3218: /* Ammonia */

Rep:Mod:Chloe Baker

2020-04-08T16:08:07Z

Cb3218: /* Ammonia */

Rep:Mod:Chloe Baker

2020-04-08T16:07:24Z

Cb3218: /* Ammonia */

Rep:Mod:Chloe Baker

2020-04-08T16:07:00Z

Cb3218: /* Patricia Hunt Molecules */

Rep:Mod:Chloe Baker

2020-04-08T15:59:56Z

Cb3218: /* Chemistry */

Rep:Mod:Chloe Baker

2020-04-08T15:58:07Z

Cb3218: /* Chemistry */

Rep:Mod:Chloe Baker

2020-04-08T15:57:01Z

Cb3218: /* Chemistry */

Rep:Mod:Chloe Baker

2020-04-08T15:56:02Z

Cb3218: /* Patricia Hunt Molecules */

File:CB Nitrogen Charges.png

2020-04-08T15:54:54Z

Cb3218:

Rep:Mod:Chloe Baker

2020-04-08T15:50:10Z

Cb3218:

File:CB Nitrogen Vibration.png

2020-04-08T15:47:18Z

Cb3218:

File:CB NITROGEN OPTIMISATION POP.LOG

2020-04-08T15:45:51Z

Cb3218:

Rep:Mod:Chloe Baker

2020-04-08T15:45:29Z

Cb3218:

Rep:Mod:Chloe Baker

2020-04-07T15:27:57Z

Cb3218: /* Chemistry */

File:CB Ammonia Charge Distribution.png

2020-04-07T15:25:57Z

Cb3218:

Rep:Mod:Chloe Baker

2020-04-07T15:20:46Z

Cb3218:

Rep:Mod:Chloe Baker

2020-04-07T15:04:59Z

Cb3218: /* Patricia Hunt Molecules */

File:Screen Shot 2020-04-07 at 15.43.19.png

2020-04-07T15:04:40Z

Cb3218:

File:Screen Shot 2020-04-07 at 15.42.53.png

2020-04-07T15:03:22Z

Cb3218:

Rep:Mod:Chloe Baker

2020-04-07T15:01:00Z

Cb3218: /* Chemistry */

Rep:Mod:Chloe Baker

2020-04-07T14:59:53Z

Cb3218:

==Chemistry==

=== Patricia Hunt Molecules ===

==== Ammonia ====
=====Molecular Formular NH3=====

=====Calculation Method RB3LYP=====

=====Basis Set 6-31G(d,p)=====

=====E(RB3LYP) -56.56=====

=====Point Group C3v=====

<pre> Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES</pre>

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>CB AMMONIA OPTIMISATION POP.LOG</uploadedFileContents><script>frame x.y</script></jmolApplet></jmol>

{| class="wikitable" border="1"
|+Vibrations
!Wavenumber cm-1!!Symmetry!!Intensity!!Image
|-
|1090||A1||145||insert
|-
|1694||E||14||insert
|}

===Ligands===
====Allosterical Switches====
====Redox Switches====
===Complexes===
====Allosterical Switches====
====Redox Switches====

Rep:Mod:Chloe Baker

2020-04-07T14:00:04Z

Cb3218: /* Chemistry */

==Chemistry==

=== Patricia Hunt Molecules ===

==== Ammonia ====
Molecular Formular NH3

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -56.56

Point Group C3v

<pre> Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES</pre>

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>CB AMMONIA OPTIMISATION POP.LOG</uploadedFileContents><script>frame x.y</script></jmolApplet></jmol>
===Ligands===
====Allosterical Switches====
====Redox Switches====
===Complexes===
====Allosterical Switches====
====Redox Switches====

Rep:Mod:Chloe Baker

2020-04-07T13:57:19Z

Cb3218: /* Chemistry */

==Chemistry==

=== Patricia Hunt Molecules ===

==== Ammonia ====
Molecular Formular NH3

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -56.56

Point Group C3v

<pre> Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES</pre>

<jmol><jmolApplet>
<title>Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>CB AMMONIA OPTIMISATION POP.LOG</uploadedFileContents></jmolApplet></jmol>
===Ligands===
====Allosterical Switches====
====Redox Switches====
===Complexes===
====Allosterical Switches====
====Redox Switches====

File:CB Ammonia Optimisation Pop.gjf

2020-04-07T13:41:28Z

Cb3218:

Rep:Mod:Chloe Baker

2020-04-07T13:40:50Z

Cb3218:

==Chemistry==

=== Patricia Hunt Molecules ===

==== Ammonia ====
Molecular Formular NH3

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -56.56

Point Group C3v

<pre> Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES</pre>
[[File:CB AMMONIA OPTIMISATION POP.LOG]]
===Ligands===
====Allosterical Switches====
====Redox Switches====
===Complexes===
====Allosterical Switches====
====Redox Switches====

File:CB AMMONIA OPTIMISATION POP.LOG

2020-04-07T13:32:20Z

Cb3218: Cb3218 uploaded a new version of File:CB AMMONIA OPTIMISATION POP.LOG

File:CB AMMONIA OPTIMISATION POP.LOG

2020-04-07T13:31:32Z

Cb3218:

Rep:Mod:Chloe Baker

2020-04-07T13:29:14Z

Cb3218:

==Chemistry==

=== Patricia Hunt Molecules ===

==== Ammonia ====
Molecular Formular NH3

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -56.56

Point Group C3v

<pre> Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES</pre>
===Ligands===
====Allosterical Switches====
====Redox Switches====
===Complexes===
====Allosterical Switches====
====Redox Switches====

Rep:Mod:Chloe Baker

2020-04-07T13:22:50Z

Cb3218:

==Chemistry==

=== Patricia Hunt Molecules ===

==== Ammonia ====
Molecular Formular NH3

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -56.56

Point Group C3v
===Ligands===
====Allosterical Switches====
====Redox Switches====
===Complexes===
====Allosterical Switches====
====Redox Switches====

Rep:Mod:Chloe Baker

2020-04-07T13:22:24Z

Cb3218: /* Ammonia */

==Chemistry==

=== Patricia Hunt Molecules ===

==== Ammonia ====
===Ligands===
====Allosterical Switches====
====Redox Switches====
===Complexes===
====Allosterical Switches====
====Redox Switches====

Rep:Mod:Chloe Baker

2020-04-07T13:22:04Z

Cb3218: /* Ammonia */

==Chemistry==

=== Patricia Hunt Molecules ===

==== Ammonia ====
<nowiki>Molecular Formular NH3</nowiki>

<nowiki>Calculation Method</nowiki> RB3LYP

<nowiki>Basis Set</nowiki> 6-31G(d,p)

<nowiki>E(RB3LYP)</nowiki> -56.56

<nowiki>Point Group C3v</nowiki>

===Ligands===
====Allosterical Switches====
====Redox Switches====
===Complexes===
====Allosterical Switches====
====Redox Switches====

File:Ammonia.gjf

2020-04-06T16:34:09Z

Cb3218:

Rep:Mod:Chloe Baker

2020-04-06T16:33:10Z

Cb3218: /* Chemistry */

==Chemistry==

=== Patricia Hunt Molecules ===

==== Ammonia ====

===Ligands===
====Allosterical Switches====
====Redox Switches====
===Complexes===
====Allosterical Switches====
====Redox Switches====

Rep:Mod:Chloe Baker

2020-04-06T09:54:43Z

Cb3218: Created page with "==Chemistry== ===Ligands=== ====Allosterical Switches==== ====Redox Switches==== ===Complexes=== ====Allosterical Switches==== ====Redox Switches===="

==Chemistry==
===Ligands===
====Allosterical Switches====
====Redox Switches====
===Complexes===
====Allosterical Switches====
====Redox Switches====

CB3218Wiki

2020-04-03T17:08:27Z

Cb3218: Created page with "==Chloe Baker== ===Aims and Objectives=== ====Coding===="

==Chloe Baker==
===Aims and Objectives===
====Coding====