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 ROMP2/6-31G*
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| CaCl |
calcium monochloride |
rClCa |
2.437 |
2.566 |
0.129 |
| C2 |
Carbon diatomic |
rCC |
1.243 |
1.328 |
0.085 |
| CuH |
Copper monohydride |
rHCu |
1.463 |
1.386 |
-0.076 |
| He2+ |
helium dimer cation |
rHeHe |
1.081 |
1.154 |
0.073 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.523 |
-0.067 |
| BrO |
Bromine monoxide |
rOBr |
1.718 |
1.771 |
0.053 |
6 molecules.
