ChemWiki - User contributions [en]

Rep:Mod:carbonylanswersedd

2019-04-08T21:15:38Z

Edoidge:

= Title of page =
Paragraph

===== Computational output =====
The following complexes are available (those in italics have not yet been added to this page).
{| class="wikitable"
!
!Group 4
!Group 5
!Group 6
!Group 7
!Group 8
!Group 9
!Group 10
!Group 11
|-
| rowspan="3" |1st Row
|[Ti(CO)6]2–
|[V(CO)6]–
|[Cr(CO)6]
|[Mn(CO)6]+
|[Fe(CO)6]2+
|
|
|
|-
|
|[V(CO)5]3–
| [Cr(CO)5]2–
|[Mn(CO)5]–
|[Fe(CO)5]
|
|
|
|-
|
|
|''[Cr(CO)4]4–''
|''[Mn(CO)4]3–''
|''[Fe(CO)4]2–''
|''[Co(CO)4]–''
|''[Ni(CO)4]''
|''[Cu(CO)4]+''
|-
| rowspan="3" |2nd Row
|
|
|''[Mo(CO)6]''
|
|
|
|
|
|-
|
|
|
|
|''[Ru(CO)5]''
|
|
|
|-
|
|
|
|
|
|
|
|
|-
| rowspan="3" |3rd Row
|''[Hf(CO)6]2–''
|''[Ta(CO)6]–''
|''[W(CO)6]''
|''[Re(CO)6]+''
|''[Os(CO)6]2+''
|''[Ir(CO)6]3+''
|
|
|-
|
|
|
|
|''[Os(CO)5]''
|
|
|
|-
|
|
|
|
|
|
|
|
|}

All calculations below were carried out using B3LYP/6-31G(d,p) for all atoms. Each calculation takes <10 minutes from input to result.

===== Hexacarbonyl complexes, [M(CO)6] =====

====== [Ti(CO)6]2– ======
<pre>
Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000061 0.000300 YES
Maximum Displacement 0.000297 0.001800 YES
RMS Displacement 0.000112 0.001200 YES</pre>

Test
[[File:EdoidgeTICO62-.LOG]]

.log file

Test

<pre>
Low frequencies --- -2.0671 -2.0671 -2.0671 0.0011 0.0035 0.0035
Low frequencies --- 19.5315 19.5315 19.5315
</pre>

Test

jmol file

Test

====== [V(CO)6]– ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000124 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000735 0.001800 YES
RMS Displacement 0.000331 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -0.0056 -0.0051 -0.0049 4.1483 4.1483 4.1483
Low frequencies --- 50.5437 50.5437 50.5437
</pre>

Test

jmol file

Test

====== [Cr(CO)6] ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000009 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000047 0.001800 YES
RMS Displacement 0.000021 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- 0.0021 0.0039 0.0048 2.6044 2.6044 2.6044
Low frequencies --- 64.7123 64.7123 64.7123
</pre>

Test

jmol file

Test

====== [Mn(CO)6]+ ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000240 0.000450 YES
RMS Force 0.000084 0.000300 YES
Maximum Displacement 0.001578 0.001800 YES
RMS Displacement 0.000773 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -6.1172 -6.1172 -6.1172 -0.0053 -0.0050 0.0025
Low frequencies --- 72.9980 72.9980 72.9980
</pre>

Test

jmol file

Test

====== [Fe(CO)6]2+ ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000063 0.000450 YES
RMS Force 0.000022 0.000300 YES
Maximum Displacement 0.000534 0.001800 YES
RMS Displacement 0.000259 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -0.9989 -0.9989 -0.9989 -0.0075 -0.0070 -0.0039
Low frequencies --- 78.2241 78.2241 78.2241
</pre>

Test

jmol file

Test

===== Pentacarbonyl complexes, [M(CO)5] =====
Test

====== [V(CO)5]3– ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000191 0.000450 YES
RMS Force 0.000051 0.000300 YES
Maximum Displacement 0.000315 0.001800 YES
RMS Displacement 0.000092 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -12.4288 -12.3109 -2.5656 -1.0193 -0.8814 0.1033
Low frequencies --- 0.1994 0.2060 45.9994
</pre>

Test

jmol file

Test

====== [Cr(CO)5]2– ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000191 0.000450 YES
RMS Force 0.000057 0.000300 YES
Maximum Displacement 0.000175 0.001800 YES
RMS Displacement 0.000062 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -2.5823 -0.0384 -0.0087 0.0440 1.4308 1.4661
Low frequencies --- 40.5750 40.5766 74.4456
</pre>

Test

jmol file

Test

====== [Mn(CO)5]– ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000021 0.000300 YES
Maximum Displacement 0.000080 0.001800 YES
RMS Displacement 0.000021 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -0.1160 -0.0461 0.0040 0.5932 0.6583 0.7232
Low frequencies --- 26.6613 26.6628 87.0425
</pre>

Test

jmol file

Test

====== [Fe(CO)5] ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000147 0.000450 YES
RMS Force 0.000044 0.000300 YES
Maximum Displacement 0.000250 0.001800 YES
RMS Displacement 0.000098 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -3.9150 -2.8230 -2.8055 -0.0070 0.0061 0.0101
Low frequencies --- 33.9000 33.9013 96.4305
</pre>

Test

jmol file

Test

Rep:Mod:carbonylanswersedd

2019-04-08T21:14:39Z

Edoidge: /* Computational output */

= Title of page =
Paragraph

===== Computational output =====
The following complexes are available (those in italics have not yet been added to this page).
{| class="wikitable"
!
!Group 4
!Group 5
!Group 6
!Group 7
!Group 8
!Group 9
!Group 10
!Group 11
|-
| rowspan="3" |1st Row
|[Ti(CO)6]2–
|[V(CO)6]–
|[Cr(CO)6]
|[Mn(CO)6]+
|[Fe(CO)6]2+
|
|
|
|-
|
|[V(CO)5]3–
| [Cr(CO)5]2–
|[Mn(CO)5]–
|[Fe(CO)5]
|
|
|
|-
|
|
|''[Cr(CO)4]4–''
|''[Mn(CO)4]3–''
|''[Fe(CO)4]2–''
|''[Co(CO)4]–''
|''[Ni(CO)4]''
|''[Cu(CO)4]+''
|-
|2nd Row
|
|
|''[Mo(CO)6]''
|
|''[Ru(CO)5]''
|
|
|
|-
| rowspan="2" |3rd Row
|''[Hf(CO)6]2–''
|''[Ta(CO)6]–''
|''[W(CO)6]''
|''[Re(CO)6]+''
|''[Os(CO)6]2+''
|''[Ir(CO)6]3+''
|
|
|-
|
|
|
|
|''[Os(CO)5]''
|
|
|
|}

All calculations below were carried out using B3LYP/6-31G(d,p) for all atoms. Each calculation takes <10 minutes from input to result.

===== Hexacarbonyl complexes, [M(CO)6] =====

====== [Ti(CO)6]2– ======
<pre>
Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000061 0.000300 YES
Maximum Displacement 0.000297 0.001800 YES
RMS Displacement 0.000112 0.001200 YES</pre>

Test
[[File:EdoidgeTICO62-.LOG]]

.log file

Test

<pre>
Low frequencies --- -2.0671 -2.0671 -2.0671 0.0011 0.0035 0.0035
Low frequencies --- 19.5315 19.5315 19.5315
</pre>

Test

jmol file

Test

====== [V(CO)6]– ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000124 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000735 0.001800 YES
RMS Displacement 0.000331 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -0.0056 -0.0051 -0.0049 4.1483 4.1483 4.1483
Low frequencies --- 50.5437 50.5437 50.5437
</pre>

Test

jmol file

Test

====== [Cr(CO)6] ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000009 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000047 0.001800 YES
RMS Displacement 0.000021 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- 0.0021 0.0039 0.0048 2.6044 2.6044 2.6044
Low frequencies --- 64.7123 64.7123 64.7123
</pre>

Test

jmol file

Test

====== [Mn(CO)6]+ ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000240 0.000450 YES
RMS Force 0.000084 0.000300 YES
Maximum Displacement 0.001578 0.001800 YES
RMS Displacement 0.000773 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -6.1172 -6.1172 -6.1172 -0.0053 -0.0050 0.0025
Low frequencies --- 72.9980 72.9980 72.9980
</pre>

Test

jmol file

Test

====== [Fe(CO)6]2+ ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000063 0.000450 YES
RMS Force 0.000022 0.000300 YES
Maximum Displacement 0.000534 0.001800 YES
RMS Displacement 0.000259 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -0.9989 -0.9989 -0.9989 -0.0075 -0.0070 -0.0039
Low frequencies --- 78.2241 78.2241 78.2241
</pre>

Test

jmol file

Test

===== Pentacarbonyl complexes, [M(CO)5] =====
Test

====== [V(CO)5]3– ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000191 0.000450 YES
RMS Force 0.000051 0.000300 YES
Maximum Displacement 0.000315 0.001800 YES
RMS Displacement 0.000092 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -12.4288 -12.3109 -2.5656 -1.0193 -0.8814 0.1033
Low frequencies --- 0.1994 0.2060 45.9994
</pre>

Test

jmol file

Test

====== [Cr(CO)5]2– ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000191 0.000450 YES
RMS Force 0.000057 0.000300 YES
Maximum Displacement 0.000175 0.001800 YES
RMS Displacement 0.000062 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -2.5823 -0.0384 -0.0087 0.0440 1.4308 1.4661
Low frequencies --- 40.5750 40.5766 74.4456
</pre>

Test

jmol file

Test

====== [Mn(CO)5]– ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000021 0.000300 YES
Maximum Displacement 0.000080 0.001800 YES
RMS Displacement 0.000021 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -0.1160 -0.0461 0.0040 0.5932 0.6583 0.7232
Low frequencies --- 26.6613 26.6628 87.0425
</pre>

Test

jmol file

Test

====== [Fe(CO)5] ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000147 0.000450 YES
RMS Force 0.000044 0.000300 YES
Maximum Displacement 0.000250 0.001800 YES
RMS Displacement 0.000098 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -3.9150 -2.8230 -2.8055 -0.0070 0.0061 0.0101
Low frequencies --- 33.9000 33.9013 96.4305
</pre>

Test

jmol file

Test

Rep:Mod:carbonylanswersedd

2019-04-08T21:08:07Z

Edoidge:

= Title of page =
Paragraph

===== Computational output =====
The following complexes are available (those in italics have not yet been added to this page).
{| class="wikitable"
!
!Group 4
!Group 5
!Group 6
!Group 7
!Group 8
!Group 9
!Group 10
!Group 11
|-
|1st Row
|[Ti(CO)6]2–
|[V(CO)6]–
<nowiki> </nowiki>[V(CO)5]3–
|[Cr(CO)6]
<nowiki> </nowiki>[Cr(CO)5]2–

<nowiki> </nowiki>''[Cr(CO)4]4–''
|[Mn(CO)6]+
<nowiki> </nowiki>[Mn(CO)5]–

<nowiki> </nowiki>''[Mn(CO)4]3–''
|[Fe(CO)6]2+
<nowiki> </nowiki>[Fe(CO)5]

<nowiki> </nowiki>''[Fe(CO)4]2–''
|''[Co(CO)4]–''
<nowiki> </nowiki>''[Co(CO)3]3–''
|''[Ni(CO)4]''
|''[Cu(CO)4]+''
|-
|2nd Row
|
|
|''[Mo(CO)6]''
|
|''[Ru(CO)5]''
|
|
|
|-
|3rd Row
|''[Hf(CO)6]2–''
|''[Ta(CO)6]–''
|''[W(CO)6]''
|''[Re(CO)6]+''
|''[Os(CO)6]2+''
'' [Os(CO)5]''
|''[Ir(CO)6]3+''
|
|
|}

All calculations below were carried out using B3LYP/6-31G(d,p) for all atoms. Each calculation takes <10 minutes from input to result.

===== Hexacarbonyl complexes, [M(CO)6] =====

====== [Ti(CO)6]2– ======
<pre>
Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000061 0.000300 YES
Maximum Displacement 0.000297 0.001800 YES
RMS Displacement 0.000112 0.001200 YES</pre>

Test
[[File:EdoidgeTICO62-.LOG]]

.log file

Test

<pre>
Low frequencies --- -2.0671 -2.0671 -2.0671 0.0011 0.0035 0.0035
Low frequencies --- 19.5315 19.5315 19.5315
</pre>

Test

jmol file

Test

====== [V(CO)6]– ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000124 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000735 0.001800 YES
RMS Displacement 0.000331 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -0.0056 -0.0051 -0.0049 4.1483 4.1483 4.1483
Low frequencies --- 50.5437 50.5437 50.5437
</pre>

Test

jmol file

Test

====== [Cr(CO)6] ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000009 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000047 0.001800 YES
RMS Displacement 0.000021 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- 0.0021 0.0039 0.0048 2.6044 2.6044 2.6044
Low frequencies --- 64.7123 64.7123 64.7123
</pre>

Test

jmol file

Test

====== [Mn(CO)6]+ ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000240 0.000450 YES
RMS Force 0.000084 0.000300 YES
Maximum Displacement 0.001578 0.001800 YES
RMS Displacement 0.000773 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -6.1172 -6.1172 -6.1172 -0.0053 -0.0050 0.0025
Low frequencies --- 72.9980 72.9980 72.9980
</pre>

Test

jmol file

Test

====== [Fe(CO)6]2+ ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000063 0.000450 YES
RMS Force 0.000022 0.000300 YES
Maximum Displacement 0.000534 0.001800 YES
RMS Displacement 0.000259 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -0.9989 -0.9989 -0.9989 -0.0075 -0.0070 -0.0039
Low frequencies --- 78.2241 78.2241 78.2241
</pre>

Test

jmol file

Test

===== Pentacarbonyl complexes, [M(CO)5] =====
Test

====== [V(CO)5]3– ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000191 0.000450 YES
RMS Force 0.000051 0.000300 YES
Maximum Displacement 0.000315 0.001800 YES
RMS Displacement 0.000092 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -12.4288 -12.3109 -2.5656 -1.0193 -0.8814 0.1033
Low frequencies --- 0.1994 0.2060 45.9994
</pre>

Test

jmol file

Test

====== [Cr(CO)5]2– ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000191 0.000450 YES
RMS Force 0.000057 0.000300 YES
Maximum Displacement 0.000175 0.001800 YES
RMS Displacement 0.000062 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -2.5823 -0.0384 -0.0087 0.0440 1.4308 1.4661
Low frequencies --- 40.5750 40.5766 74.4456
</pre>

Test

jmol file

Test

====== [Mn(CO)5]– ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000021 0.000300 YES
Maximum Displacement 0.000080 0.001800 YES
RMS Displacement 0.000021 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -0.1160 -0.0461 0.0040 0.5932 0.6583 0.7232
Low frequencies --- 26.6613 26.6628 87.0425
</pre>

Test

jmol file

Test

====== [Fe(CO)5] ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000147 0.000450 YES
RMS Force 0.000044 0.000300 YES
Maximum Displacement 0.000250 0.001800 YES
RMS Displacement 0.000098 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -3.9150 -2.8230 -2.8055 -0.0070 0.0061 0.0101
Low frequencies --- 33.9000 33.9013 96.4305
</pre>

Test

jmol file

Test

File:EdoidgeTICO62-.LOG

2019-04-08T21:06:55Z

Edoidge:

Rep:Mod:carbonylanswersedd

2019-04-08T20:07:39Z

Edoidge: /* [Cr(CO)5]2– */

= Title of page =
Paragraph

===== Computational output =====
The following complexes are available (those in italics have not yet been added to this page).
{| class="wikitable"
!
!Group 4
!Group 5
!Group 6
!Group 7
!Group 8
!Group 9
!Group 10
!Group 11
|-
|1st Row
|[Ti(CO)6]2–
|[V(CO)6]–
<nowiki> </nowiki>[V(CO)5]3–
|[Cr(CO)6]
<nowiki> </nowiki>[Cr(CO)5]2–

<nowiki> </nowiki>''[Cr(CO)4]4–''
|[Mn(CO)6]+
<nowiki> </nowiki>[Mn(CO)5]–

<nowiki> </nowiki>''[Mn(CO)4]3–''
|[Fe(CO)6]2+
<nowiki> </nowiki>[Fe(CO)5]

<nowiki> </nowiki>''[Fe(CO)4]2–''
|''[Co(CO)4]–''
<nowiki> </nowiki>''[Co(CO)3]3–''
|''[Ni(CO)4]''
|''[Cu(CO)4]+''
|-
|2nd Row
|
|
|''[Mo(CO)6]''
|
|''[Ru(CO)5]''
|
|
|
|-
|3rd Row
|''[Hf(CO)6]2–''
|''[Ta(CO)6]–''
|''[W(CO)6]''
|''[Re(CO)6]+''
|''[Os(CO)6]2+''
'' [Os(CO)5]''
|''[Ir(CO)6]3+''
|
|
|}

All calculations below were carried out using B3LYP/6-31G(d,p) for all atoms. Each calculation takes <10 minutes from input to result.

===== Hexacarbonyl complexes, [M(CO)6] =====

====== [Ti(CO)6]2– ======
<pre>
Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000061 0.000300 YES
Maximum Displacement 0.000297 0.001800 YES
RMS Displacement 0.000112 0.001200 YES</pre>

Test

.log file

Test

<pre>
Low frequencies --- -2.0671 -2.0671 -2.0671 0.0011 0.0035 0.0035
Low frequencies --- 19.5315 19.5315 19.5315
</pre>

Test

jmol file

Test

====== [V(CO)6]– ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000124 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000735 0.001800 YES
RMS Displacement 0.000331 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -0.0056 -0.0051 -0.0049 4.1483 4.1483 4.1483
Low frequencies --- 50.5437 50.5437 50.5437
</pre>

Test

jmol file

Test

====== [Cr(CO)6] ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000009 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000047 0.001800 YES
RMS Displacement 0.000021 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- 0.0021 0.0039 0.0048 2.6044 2.6044 2.6044
Low frequencies --- 64.7123 64.7123 64.7123
</pre>

Test

jmol file

Test

====== [Mn(CO)6]+ ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000240 0.000450 YES
RMS Force 0.000084 0.000300 YES
Maximum Displacement 0.001578 0.001800 YES
RMS Displacement 0.000773 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -6.1172 -6.1172 -6.1172 -0.0053 -0.0050 0.0025
Low frequencies --- 72.9980 72.9980 72.9980
</pre>

Test

jmol file

Test

====== [Fe(CO)6]2+ ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000063 0.000450 YES
RMS Force 0.000022 0.000300 YES
Maximum Displacement 0.000534 0.001800 YES
RMS Displacement 0.000259 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -0.9989 -0.9989 -0.9989 -0.0075 -0.0070 -0.0039
Low frequencies --- 78.2241 78.2241 78.2241
</pre>

Test

jmol file

Test

===== Pentacarbonyl complexes, [M(CO)5] =====
Test

====== [V(CO)5]3– ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000191 0.000450 YES
RMS Force 0.000051 0.000300 YES
Maximum Displacement 0.000315 0.001800 YES
RMS Displacement 0.000092 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -12.4288 -12.3109 -2.5656 -1.0193 -0.8814 0.1033
Low frequencies --- 0.1994 0.2060 45.9994
</pre>

Test

jmol file

Test

====== [Cr(CO)5]2– ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000191 0.000450 YES
RMS Force 0.000057 0.000300 YES
Maximum Displacement 0.000175 0.001800 YES
RMS Displacement 0.000062 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -2.5823 -0.0384 -0.0087 0.0440 1.4308 1.4661
Low frequencies --- 40.5750 40.5766 74.4456
</pre>

Test

jmol file

Test

====== [Mn(CO)5]– ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000021 0.000300 YES
Maximum Displacement 0.000080 0.001800 YES
RMS Displacement 0.000021 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -0.1160 -0.0461 0.0040 0.5932 0.6583 0.7232
Low frequencies --- 26.6613 26.6628 87.0425
</pre>

Test

jmol file

Test

====== [Fe(CO)5] ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000147 0.000450 YES
RMS Force 0.000044 0.000300 YES
Maximum Displacement 0.000250 0.001800 YES
RMS Displacement 0.000098 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -3.9150 -2.8230 -2.8055 -0.0070 0.0061 0.0101
Low frequencies --- 33.9000 33.9013 96.4305
</pre>

Test

jmol file

Test

Rep:Mod:carbonylanswersedd

2019-04-08T20:06:55Z

Edoidge:

= Title of page =
Paragraph

===== Computational output =====
The following complexes are available (those in italics have not yet been added to this page).
{| class="wikitable"
!
!Group 4
!Group 5
!Group 6
!Group 7
!Group 8
!Group 9
!Group 10
!Group 11
|-
|1st Row
|[Ti(CO)6]2–
|[V(CO)6]–
<nowiki> </nowiki>[V(CO)5]3–
|[Cr(CO)6]
<nowiki> </nowiki>[Cr(CO)5]2–

<nowiki> </nowiki>''[Cr(CO)4]4–''
|[Mn(CO)6]+
<nowiki> </nowiki>[Mn(CO)5]–

<nowiki> </nowiki>''[Mn(CO)4]3–''
|[Fe(CO)6]2+
<nowiki> </nowiki>[Fe(CO)5]

<nowiki> </nowiki>''[Fe(CO)4]2–''
|''[Co(CO)4]–''
<nowiki> </nowiki>''[Co(CO)3]3–''
|''[Ni(CO)4]''
|''[Cu(CO)4]+''
|-
|2nd Row
|
|
|''[Mo(CO)6]''
|
|''[Ru(CO)5]''
|
|
|
|-
|3rd Row
|''[Hf(CO)6]2–''
|''[Ta(CO)6]–''
|''[W(CO)6]''
|''[Re(CO)6]+''
|''[Os(CO)6]2+''
'' [Os(CO)5]''
|''[Ir(CO)6]3+''
|
|
|}

All calculations below were carried out using B3LYP/6-31G(d,p) for all atoms. Each calculation takes <10 minutes from input to result.

===== Hexacarbonyl complexes, [M(CO)6] =====

====== [Ti(CO)6]2– ======
<pre>
Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000061 0.000300 YES
Maximum Displacement 0.000297 0.001800 YES
RMS Displacement 0.000112 0.001200 YES</pre>

Test

.log file

Test

<pre>
Low frequencies --- -2.0671 -2.0671 -2.0671 0.0011 0.0035 0.0035
Low frequencies --- 19.5315 19.5315 19.5315
</pre>

Test

jmol file

Test

====== [V(CO)6]– ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000124 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000735 0.001800 YES
RMS Displacement 0.000331 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -0.0056 -0.0051 -0.0049 4.1483 4.1483 4.1483
Low frequencies --- 50.5437 50.5437 50.5437

</pre>

Test

jmol file

Test

====== [Cr(CO)6] ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000009 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000047 0.001800 YES
RMS Displacement 0.000021 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- 0.0021 0.0039 0.0048 2.6044 2.6044 2.6044
Low frequencies --- 64.7123 64.7123 64.7123

</pre>

Test

jmol file

Test

====== [Mn(CO)6]+ ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000240 0.000450 YES
RMS Force 0.000084 0.000300 YES
Maximum Displacement 0.001578 0.001800 YES
RMS Displacement 0.000773 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -6.1172 -6.1172 -6.1172 -0.0053 -0.0050 0.0025
Low frequencies --- 72.9980 72.9980 72.9980
</pre>

Test

jmol file

Test

====== [Fe(CO)6]2+ ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000063 0.000450 YES
RMS Force 0.000022 0.000300 YES
Maximum Displacement 0.000534 0.001800 YES
RMS Displacement 0.000259 0.001200 YES

</pre>

Test

.log file

Test

<pre>
Low frequencies --- -0.9989 -0.9989 -0.9989 -0.0075 -0.0070 -0.0039
Low frequencies --- 78.2241 78.2241 78.2241
</pre>

Test

jmol file

Test

===== Pentacarbonyl complexes, [M(CO)5] =====
Test

====== [V(CO)5]3– ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000191 0.000450 YES
RMS Force 0.000051 0.000300 YES
Maximum Displacement 0.000315 0.001800 YES
RMS Displacement 0.000092 0.001200 YES
</pre>

Test

.log file

Test

<pre>

Low frequencies --- -12.4288 -12.3109 -2.5656 -1.0193 -0.8814 0.1033
Low frequencies --- 0.1994 0.2060 45.9994
</pre>

Test

jmol file

Test

====== [Cr(CO)5]2– ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000191 0.000450 YES
RMS Force 0.000057 0.000300 YES
Maximum Displacement 0.000175 0.001800 YES
RMS Displacement 0.000062 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -2.5823 -0.0384 -0.0087 0.0440 1.4308 1.4661
Low frequencies --- 40.5750 40.5766 74.4456
</pre>

Test

jmol file

Test

====== [Mn(CO)5]– ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000021 0.000300 YES
Maximum Displacement 0.000080 0.001800 YES
RMS Displacement 0.000021 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -0.1160 -0.0461 0.0040 0.5932 0.6583 0.7232
Low frequencies --- 26.6613 26.6628 87.0425
</pre>

Test

jmol file

Test

====== [Fe(CO)5] ======
Test
<pre>
Item Value Threshold Converged?
Maximum Force 0.000147 0.000450 YES
RMS Force 0.000044 0.000300 YES
Maximum Displacement 0.000250 0.001800 YES
RMS Displacement 0.000098 0.001200 YES
</pre>

Test

.log file

Test

<pre>
Low frequencies --- -3.9150 -2.8230 -2.8055 -0.0070 0.0061 0.0101
Low frequencies --- 33.9000 33.9013 96.4305
</pre>

Test

jmol file

Test

Rep:Mod:carbonylanswersedd

2019-04-08T20:03:12Z

Edoidge:

Rep:Mod:carbonylanswersedd

2019-04-08T20:00:55Z

Edoidge:

Rep:Mod:carbonylanswersedd

2019-04-08T19:58:57Z

Edoidge:

= Title of page =
Paragraph

=== Computational output ===
Paragraph
{| class="wikitable"
!
!Group 4
!Group 5
!Group 6
!Group 7
!Group 8
!Group 9
!Group 10
!Group 11
|-
|1st Row
|[Ti(CO)6]2–
|[V(CO)6]–
<nowiki> </nowiki>[V(CO)5]3–
|[Cr(CO)6]
<nowiki> </nowiki>[Cr(CO)5]2–

<nowiki> </nowiki>''[Cr(CO)4]4–''
|[Mn(CO)6]+
<nowiki> </nowiki>[Mn(CO)5]–

<nowiki> </nowiki>''[Mn(CO)4]3–''
|[Fe(CO)6]2+
<nowiki> </nowiki>[Fe(CO)5]

<nowiki> </nowiki>''[Fe(CO)4]2–''
|''[Co(CO)4]–''
<nowiki> </nowiki>''[Co(CO)3]3–''
|''[Ni(CO)4]''
|''[Cu(CO)4]+''
|-
|2nd Row
|
|
|''[Mo(CO)6]''
|
|''[Ru(CO)5]''
|
|
|
|-
|3rd Row
|''[Hf(CO)6]2–''
|''[Ta(CO)6]–''
|''[W(CO)6]''
|''[Re(CO)6]+''
|''[Os(CO)6]2+''
'' [Os(CO)5]''
|''[Ir(CO)6]3+''
|
|
|}

Paragraph

===== Hexacarbonyl complexes, [M(CO)6] =====

====== [Ti(CO)6]2– ======
<pre>
Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000061 0.000300 YES
Maximum Displacement 0.000297 0.001800 YES
RMS Displacement 0.000112 0.001200 YES</pre>

Test

.log file

Test

<pre>
Low frequencies --- -2.0671 -2.0671 -2.0671 0.0011 0.0035 0.0035
Low frequencies --- 19.5315 19.5315 19.5315
</pre>

Test

jmol file

Test

====== [V(CO)6]– ======
Test

====== [Cr(CO)6] ======
Test

====== [Mn(CO)6]+ ======
Test

====== [Fe(CO)6]2+ ======
Test

===== Pentacarbonyl complexes, [M(CO)5] =====
Test

====== [V(CO)5]3– ======
Test

====== [Cr(CO)5]2– ======
Test

====== [Mn(CO)5]– ======
Test

====== [Fe(CO)5] ======
Test

Rep:Mod:carbonylanswersedd

2019-04-08T19:57:08Z

Edoidge:

= Title of page =
Paragraph

=== Computational output ===
Paragraph
{| class="wikitable"
!
!Group 4
!Group 5
!Group 6
!Group 7
!Group 8
!Group 9
!Group 10
!Group 11
|-
|1st Row
|[Ti(CO)6]2–
|[V(CO)6]–
<nowiki> </nowiki>[V(CO)5]3–
|[Cr(CO)6]
<nowiki> </nowiki>[Cr(CO)5]2–

<nowiki> </nowiki>[Cr(CO)4]4–
|[Mn(CO)6]+
<nowiki> </nowiki>[Mn(CO)5]–

<nowiki> </nowiki>[Mn(CO)4]3–
|[Fe(CO)6]2+
<nowiki> </nowiki>[Fe(CO)5]

<nowiki> </nowiki>[Fe(CO)4]2–
|[Co(CO)4]–
<nowiki> </nowiki>[Co(CO)3]3–
|[Ni(CO)4]
|[Cu(CO)4]+
|-
|2nd Row
|
|
|[Mo(CO)6]
|
|[Ru(CO)5]
|
|
|
|-
|3rd Row
|[Hf(CO)6]2–
|[Ta(CO)6]–
|[W(CO)6]
|[Re(CO)6]+
|[Os(CO)6]2+
<nowiki> </nowiki>[Os(CO)5]
|[Ir(CO)6]3+
|
|
|}

Paragraph

===== Hexacarbonyl complexes, [M(CO)6] =====

====== [Ti(CO)6]2– ======
<pre>
Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000061 0.000300 YES
Maximum Displacement 0.000297 0.001800 YES
RMS Displacement 0.000112 0.001200 YES</pre>

Test

.log file

Test

<pre>
Low frequencies --- -2.0671 -2.0671 -2.0671 0.0011 0.0035 0.0035
Low frequencies --- 19.5315 19.5315 19.5315
</pre>

Test

jmol file

Test

====== [V(CO)6]– ======
Test

====== [Cr(CO)6] ======
Test

====== [Mn(CO)6]+ ======
Test

====== [Fe(CO)6]2+ ======
Test

===== Pentacarbonyl complexes, [M(CO)5] =====
Test

====== [V(CO)5]3– ======
Test

====== [Cr(CO)5]2– ======
Test

====== [Mn(CO)5]– ======
Test

====== [Fe(CO)5] ======
Test

Rep:Mod:carbonylanswersedd

2019-04-08T19:55:05Z

Edoidge: /* Hexacarbonyl complexes, [M(CO)6] */

= Title of page =
Paragraph

=== Computational output ===
Paragraph
{| class="wikitable"
!
!Group 4
!Group 5
!Group 6
!Group 7
!Group 8
!Group 9
!Group 10
!Group 11
|-
|1st Row
|[Ti(CO)6]2–
|[V(CO)6]–
<nowiki> </nowiki>[V(CO)5]3–
|[Cr(CO)6]
<nowiki> </nowiki>[Cr(CO)5]2–

<nowiki> </nowiki>[Cr(CO)4]4–
|[Mn(CO)6]+
<nowiki> </nowiki>[Mn(CO)5]–

<nowiki> </nowiki>[Mn(CO)4]3–
|[Fe(CO)6]2+
<nowiki> </nowiki>[Fe(CO)5]

<nowiki> </nowiki>[Fe(CO)4]2–
|[Co(CO)4]–
<nowiki> </nowiki>[Co(CO)3]3–
|[Ni(CO)4]
|[Cu(CO)4]+
|-
|2nd Row
|
|
|[Mo(CO)6]
|
|[Ru(CO)5]
|
|
|
|-
|3rd Row
|[Hf(CO)6]2–
|[Ta(CO)6]–
|[W(CO)6]
|[Re(CO)6]+
|[Os(CO)6]2+
<nowiki> </nowiki>[Os(CO)5]
|[Ir(CO)6]3+
|
|
|}

Paragraph

===== Hexacarbonyl complexes, [M(CO)6] =====

====== [Ti(CO)6]2– ======
<pre>
Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000061 0.000300 YES
Maximum Displacement 0.000297 0.001800 YES
RMS Displacement 0.000112 0.001200 YES</pre>

Test

.log file

Test

<pre>
Low frequencies --- -2.0671 -2.0671 -2.0671 0.0011 0.0035 0.0035
Low frequencies --- 19.5315 19.5315 19.5315
</pre>

Test

jmol file

Test

====== [V(CO)6]– ======
Test

====== [Cr(CO)6] ======
Test

====== [Mn(CO)6]+ ======
Test

====== [Fe(CO)6]2+ ======
Test

Rep:Mod:carbonylanswersedd

2019-04-08T19:54:40Z

Edoidge:

= Title of page =
Paragraph

=== Computational output ===
Paragraph
{| class="wikitable"
!
!Group 4
!Group 5
!Group 6
!Group 7
!Group 8
!Group 9
!Group 10
!Group 11
|-
|1st Row
|[Ti(CO)6]2–
|[V(CO)6]–
<nowiki> </nowiki>[V(CO)5]3–
|[Cr(CO)6]
<nowiki> </nowiki>[Cr(CO)5]2–

<nowiki> </nowiki>[Cr(CO)4]4–
|[Mn(CO)6]+
<nowiki> </nowiki>[Mn(CO)5]–

<nowiki> </nowiki>[Mn(CO)4]3–
|[Fe(CO)6]2+
<nowiki> </nowiki>[Fe(CO)5]

<nowiki> </nowiki>[Fe(CO)4]2–
|[Co(CO)4]–
<nowiki> </nowiki>[Co(CO)3]3–
|[Ni(CO)4]
|[Cu(CO)4]+
|-
|2nd Row
|
|
|[Mo(CO)6]
|
|[Ru(CO)5]
|
|
|
|-
|3rd Row
|[Hf(CO)6]2–
|[Ta(CO)6]–
|[W(CO)6]
|[Re(CO)6]+
|[Os(CO)6]2+
<nowiki> </nowiki>[Os(CO)5]
|[Ir(CO)6]3+
|
|
|}

Paragraph

===== Hexacarbonyl complexes, [M(CO)6] =====

====== [Ti(CO)6]2– ======
<pre>
Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000061 0.000300 YES
Maximum Displacement 0.000297 0.001800 YES
RMS Displacement 0.000112 0.001200 YES</pre>

Test

.log file

Test

<pre>
Low frequencies --- -2.0671 -2.0671 -2.0671 0.0011 0.0035 0.0035
Low frequencies --- 19.5315 19.5315 19.5315
</pre>

Test

jmol file

Test

====== [V(CO)6]– ======
Test

====== [Cr(CO)6] ======
Test

====== [Mn(CO)6]+ ======
Test

====== [Fe(CO)6]2+ ======
Test

Rep:Mod:carbonylanswersedd

2019-04-08T19:53:52Z

Edoidge:

= Title of page =
Paragraph

=== Computational output ===
Paragraph
{| class="wikitable"
!
!Group 4
!Group 5
!Group 6
!Group 7
!Group 8
!Group 9
!Group 10
!Group 11
|-
|1st Row
|[Ti(CO)6]2–
|[V(CO)6]–
<nowiki> </nowiki>[V(CO)5]3–
|[Cr(CO)6]
<nowiki> </nowiki>[Cr(CO)5]2–

<nowiki> </nowiki>[Cr(CO)4]4–
|[Mn(CO)6]+
<nowiki> </nowiki>[Mn(CO)5]–

<nowiki> </nowiki>[Mn(CO)4]3–
|[Fe(CO)6]2+
<nowiki> </nowiki>[Fe(CO)5]

<nowiki> </nowiki>[Fe(CO)4]2–
|[Co(CO)4]–
<nowiki> </nowiki>[Co(CO)3]3–
|[Ni(CO)4]
|[Cu(CO)4]+
|-
|2nd Row
|
|
|[Mo(CO)6]
|
|[Ru(CO)5]
|
|
|
|-
|3rd Row
|[Hf(CO)6]2–
|[Ta(CO)6]–
|[W(CO)6]
|[Re(CO)6]+
|[Os(CO)6]2+
<nowiki> </nowiki>[Os(CO)5]
|[Ir(CO)6]3+
|
|
|}

Paragraph

====== [Ti(CO)6]2– ======
<pre>
Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000061 0.000300 YES
Maximum Displacement 0.000297 0.001800 YES
RMS Displacement 0.000112 0.001200 YES</pre>

Test

.log file

Test

<pre>
Low frequencies --- -2.0671 -2.0671 -2.0671 0.0011 0.0035 0.0035
Low frequencies --- 19.5315 19.5315 19.5315
</pre>

Test

jmol file

Test

====== [V(CO)6]– ======
Test

====== [Cr(CO)6] ======
Test

====== [Mn(CO)6]+ ======
Test

====== [Fe(CO)6]2+ ======
Test

Rep:Mod:carbonylanswersedd

2019-04-08T19:53:40Z

Edoidge:

= Title of page =
Paragraph

=== Computational output ===
Paragraph
{| class="wikitable"
!
!Group 4
!Group 5
!Group 6
!Group 7
!Group 8
!Group 9
!Group 10
!Group 11
|-
|1st Row
|[Ti(CO)6]2–
|[V(CO)6]–
<nowiki> </nowiki>[V(CO)5]3–
|[Cr(CO)6]
<nowiki> </nowiki>[Cr(CO)5]2–

<nowiki> </nowiki>[Cr(CO)4]4–
|[Mn(CO)6]+
<nowiki> </nowiki>[Mn(CO)5]–

<nowiki> </nowiki>[Mn(CO)4]3–
|[Fe(CO)6]2+
<nowiki> </nowiki>[Fe(CO)5]

<nowiki> </nowiki>[Fe(CO)4]2–
|[Co(CO)4]–
<nowiki> </nowiki>[Co(CO)3]3–
|[Ni(CO)4]
|[Cu(CO)4]+
|-
|2nd Row
|
|
|[Mo(CO)6]
|
|[Ru(CO)5]
|
|
|
|-
|3rd Row
|[Hf(CO)6]2–
|[Ta(CO)6]–
|[W(CO)6]
|[Re(CO)6]+
|[Os(CO)6]2+
<nowiki> </nowiki>[Os(CO)5]
|[Ir(CO)6]3+
|
|
|}

Paragraph

====== [Ti(CO)6]2– ======
<pre>
Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000061 0.000300 YES
Maximum Displacement 0.000297 0.001800 YES
RMS Displacement 0.000112 0.001200 YES</pre>

Test

.log file

Test

<pre>
Low frequencies --- -2.0671 -2.0671 -2.0671 0.0011 0.0035 0.0035
Low frequencies --- 19.5315 19.5315 19.5315
</pre>

Test

jmol file

Test

====== [V(CO)6]– ======
Test

====== '''[Cr(CO)6]''' ======
Test

====== [Mn(CO)6]+ ======
Test

====== [Fe(CO)6]2+ ======
Test

Rep:Mod:carbonylanswersedd

2019-04-08T19:50:02Z

Edoidge:

= Title of page =
Paragraph

=== Computational output ===
Paragraph
{| class="wikitable"
!
!Group 4
!Group 5
!Group 6
!Group 7
!Group 8
!Group 9
!Group 10
!Group 11
|-
|1st Row
|[Ti(CO)6]2–
|[V(CO)6]–
<nowiki> </nowiki>[V(CO)5]3–
|[Cr(CO)6]
<nowiki> </nowiki>[Cr(CO)5]2–

<nowiki> </nowiki>[Cr(CO)4]4–
|[Mn(CO)6]+
<nowiki> </nowiki>[Mn(CO)5]–

<nowiki> </nowiki>[Mn(CO)4]3–
|[Fe(CO)6]2+
<nowiki> </nowiki>[Fe(CO)5]

<nowiki> </nowiki>[Fe(CO)4]2–
|[Co(CO)4]–
<nowiki> </nowiki>[Co(CO)3]3–
|[Ni(CO)4]
|[Cu(CO)4]+
|-
|2nd Row
|
|
|[Mo(CO)6]
|
|[Ru(CO)5]
|
|
|
|-
|3rd Row
|[Hf(CO)6]2–
|[Ta(CO)6]–
|[W(CO)6]
|[Re(CO)6]+
|[Os(CO)6]2+
<nowiki> </nowiki>[Os(CO)5]
|[Ir(CO)6]3+
|
|
|}

Paragraph

[Ti(CO)6]2–

<pre>
Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000061 0.000300 YES
Maximum Displacement 0.000297 0.001800 YES
RMS Displacement 0.000112 0.001200 YES</pre>

Test

.log file

Test

<pre>
Low frequencies --- -2.0671 -2.0671 -2.0671 0.0011 0.0035 0.0035
Low frequencies --- 19.5315 19.5315 19.5315
</pre>

Test

jmol file

Test

Rep:Mod:carbonylanswersedd

2019-04-08T19:48:18Z

Edoidge:

= Title of page =
Paragraph

=== Computational output ===
Paragraph
{| class="wikitable"
!
!Group 4
!Group 5
!Group 6
!Group 7
!Group 8
!Group 9
!Group 10
!Group 11
|-
|1st Row
|[Ti(CO)6]2–
|[V(CO)6]–
<nowiki> </nowiki>[V(CO)5]3–
|[Cr(CO)6]
<nowiki> </nowiki>[Cr(CO)5]2–

<nowiki> </nowiki>[Cr(CO)4]4–
|[Mn(CO)6]+
<nowiki> </nowiki>[Mn(CO)5]–

<nowiki> </nowiki>[Mn(CO)4]3–
|[Fe(CO)6]2+
<nowiki> </nowiki>[Fe(CO)5]

<nowiki> </nowiki>[Fe(CO)4]2–
|[Co(CO)4]–
<nowiki> </nowiki>[Co(CO)3]3–
|[Ni(CO)4]
|[Cu(CO)4]+
|-
|2nd Row
|
|
|[Mo(CO)6]
|
|[Ru(CO)5]
|
|
|
|-
|3rd Row
|[Hf(CO)6]2–
|[Ta(CO)6]–
|[W(CO)6]
|[Re(CO)6]+
|[Os(CO)6]2+
<nowiki> </nowiki>[Os(CO)5]
|[Ir(CO)6]3+
|
|
|}

Paragraph

[Ti(CO)6]2–

<pre>
Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000061 0.000300 YES
Maximum Displacement 0.000297 0.001800 YES
RMS Displacement 0.000112 0.001200 YES</pre>

Test

<pre>
Low frequencies --- -2.0671 -2.0671 -2.0671 0.0011 0.0035 0.0035
Low frequencies --- 19.5315 19.5315 19.5315
</pre>

Test

Rep:Mod:carbonylanswersedd

2019-04-08T19:46:55Z

Edoidge:

Rep:Mod:carbonylanswersedd

2019-04-08T19:44:45Z

Edoidge: /* Computational output */

Rep:Mod:carbonylanswersedd

2019-04-08T19:38:34Z

Edoidge:

= Title of page =
Paragraph

=== Computational output ===
Paragraph

Rep:Mod:carbonylanswersedd

2019-04-08T19:37:49Z

Edoidge: Created page with "Title of page"

Title of page

Test1234:1234

2019-04-04T16:26:43Z

Edoidge: /* Heading */

== Heading ==
Hello,

This is a page

{| class="wikitable"
|+Test
!
!
!Test
!values
!
|-
|
|
| colspan="2" |1
|
|-
|
|
|2
|b
|
|-
|
|
|3
|c
|
|}

Test1234:1234

2019-04-04T16:24:59Z

Edoidge:

== Heading ==
Hello,

This is a page

{| class="wikitable"
!
!
!Test
!values
!
|-
|
|
|1
|a
|
|-
|
|
|2
|b
|
|-
|
|
|3
|c
|
|}

Test1234:1234

2019-04-04T16:23:59Z

Edoidge:

== Heading ==
Hello,

This is a page

Test1234:1234

2019-04-04T16:23:08Z

Edoidge: Created page with " == Headline text ==https://wiki.ch.ic.ac.uk/wiki/index.php?title=Test1234:1234&action=submit#editform Hello"

== Headline text ==https://wiki.ch.ic.ac.uk/wiki/index.php?title=Test1234:1234&action=submit#editform
Hello