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 ROMP2/aug-cc-pVDZ
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| C2 |
Carbon diatomic |
rCC |
1.243 |
1.341 |
0.098 |
1 molecules.
