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 ROHF/6-311G**
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.139 |
-0.107 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.504 |
-0.086 |
| CaCl |
calcium monochloride |
rClCa |
2.437 |
2.520 |
0.083 |
| BrO |
Bromine monoxide |
rOBr |
1.718 |
1.780 |
0.062 |
| NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.668 |
0.057 |
| CuH |
Copper monohydride |
rHCu |
1.463 |
1.519 |
0.056 |
6 molecules.
