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 MP2FC/Sadlej_pVTZ
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| S2 |
Sulfur diatomic |
rSS |
1.889 |
1.957 |
0.068 |
| SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.495 |
0.063 |
| NaLi |
lithium sodium |
rLiNa |
2.889 |
2.945 |
0.056 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.152 |
-0.054 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.152 |
-0.054 |
| Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.041 |
0.053 |
6 molecules.
