Bad Calculated Bond Lengths
List of molecules with calculated bond lengths that differ by more than
0.050 Å
from experimental bond lengths.
Calculated at QCISD/aug-cc-pVDZ
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| Ne2 |
Neon dimer |
rNeNe |
3.100 |
3.254 |
0.154 |
| AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.209 |
0.079 |
| SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.601 |
0.071 |
| SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.654 |
0.064 |
| SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.486 |
0.054 |
| BrO |
Bromine monoxide |
rOBr |
1.718 |
1.770 |
0.053 |
6 molecules.
