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)/3-21G*
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| CaH |
Calcium monohydride |
rHCa |
2.003 |
2.216 |
0.213 |
| CaCl |
calcium monochloride |
rClCa |
2.437 |
2.636 |
0.199 |
| HO2 |
Hydroperoxy radical |
rOO |
1.331 |
1.476 |
0.145 |
| CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.081 |
0.105 |
| CH3I |
methyl iodide |
rCI |
2.136 |
2.213 |
0.077 |
| CaOH |
Calcium monohydroxide |
rHO |
0.930 |
0.987 |
0.057 |
6 molecules.
