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 CCSD/6-311G*
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| MgOH |
magnesium hydroxide |
rOH |
0.940 |
2.703 |
1.763 |
| Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
5.175 |
1.285 |
| HPO |
HPO |
rPH |
1.433 |
2.344 |
0.911 |
| HCO |
Formyl radical |
rCO |
1.198 |
2.034 |
0.836 |
| Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.801 |
-0.659 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.285 |
-0.416 |
| LiO |
lithium oxide |
rLiO |
1.688 |
1.590 |
-0.098 |
| Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.164 |
0.085 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.130 |
-0.076 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.130 |
-0.076 |
| MgO |
magnesium oxide |
rMgO |
1.749 |
1.802 |
0.053 |
| Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.040 |
0.052 |
| NaLi |
lithium sodium |
rLiNa |
2.889 |
2.940 |
0.051 |
| SCl |
sulfur monochloride |
rSCl |
1.975 |
2.026 |
0.051 |
14 molecules.
