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(T)/6-311+G(3df,2p)
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.028 |
-0.432 |
| Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.018 |
0.127 |
| Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.181 |
0.102 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.489 |
-0.101 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.133 |
-0.073 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.133 |
-0.073 |
| NaF |
sodium fluoride |
rNaF |
1.926 |
1.982 |
0.057 |
7 molecules.
