Rep:Mod:carbonylanswersedd
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Computational output
The following complexes are available (those in italics have not yet been added to this page).
| 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]– | [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] | ||||||||
| 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–
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
.log file
Test
Low frequencies --- -2.0671 -2.0671 -2.0671 0.0011 0.0035 0.0035 Low frequencies --- 19.5315 19.5315 19.5315
Test
jmol file
Test
[V(CO)6]–
Test
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
Test
.log file
Test
Low frequencies --- -0.0056 -0.0051 -0.0049 4.1483 4.1483 4.1483 Low frequencies --- 50.5437 50.5437 50.5437
Test
jmol file
Test
[Cr(CO)6]
Test
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
Test
.log file
Test
Low frequencies --- 0.0021 0.0039 0.0048 2.6044 2.6044 2.6044 Low frequencies --- 64.7123 64.7123 64.7123
Test
jmol file
Test
[Mn(CO)6]+
Test
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
Test
.log file
Test
Low frequencies --- -6.1172 -6.1172 -6.1172 -0.0053 -0.0050 0.0025 Low frequencies --- 72.9980 72.9980 72.9980
Test
jmol file
Test
[Fe(CO)6]2+
Test
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
Test
.log file
Test
Low frequencies --- -0.9989 -0.9989 -0.9989 -0.0075 -0.0070 -0.0039 Low frequencies --- 78.2241 78.2241 78.2241
Test
jmol file
Test
Pentacarbonyl complexes, [M(CO)5]
Test
[V(CO)5]3–
Test
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
Test
.log file
Test
Low frequencies --- -12.4288 -12.3109 -2.5656 -1.0193 -0.8814 0.1033 Low frequencies --- 0.1994 0.2060 45.9994
Test
jmol file
Test
[Cr(CO)5]2–
Test
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
Test
.log file
Test
Low frequencies --- -2.5823 -0.0384 -0.0087 0.0440 1.4308 1.4661 Low frequencies --- 40.5750 40.5766 74.4456
Test
jmol file
Test
[Mn(CO)5]–
Test
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
Test
.log file
Test
Low frequencies --- -0.1160 -0.0461 0.0040 0.5932 0.6583 0.7232 Low frequencies --- 26.6613 26.6628 87.0425
Test
jmol file
Test
[Fe(CO)5]
Test
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
Test
.log file
Test
Low frequencies --- -3.9150 -2.8230 -2.8055 -0.0070 0.0061 0.0101 Low frequencies --- 33.9000 33.9013 96.4305
Test
jmol file
Test