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(T)/6-31G(2df,p)
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| CuCl |
Copper monochloride |
rCuCl |
2.051 |
1.892 |
-0.159 |
| CuF |
Copper monofluoride |
rCuF |
1.745 |
1.589 |
-0.156 |
| CaH |
Calcium monohydride |
rHCa |
2.003 |
2.101 |
0.099 |
| CaCl |
calcium monochloride |
rClCa |
2.437 |
2.526 |
0.090 |
| NaLi |
lithium sodium |
rLiNa |
2.889 |
2.950 |
0.061 |
5 molecules.
