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)=FULL/aug-cc-pVQZ
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.516 |
-0.074 |
1 molecules.
