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 MP3/6-311G*
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| I2 |
Iodine diatomic |
rII |
2.665 |
2.731 |
0.065 |
1 molecules.
