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 QCISD(T)/6-311G*
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.307 |
-0.394 |
| LiO |
lithium oxide |
rLiO |
1.688 |
1.593 |
-0.096 |
| Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.165 |
0.086 |
| I2 |
Iodine diatomic |
rII |
2.665 |
2.744 |
0.078 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.138 |
-0.068 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.138 |
-0.068 |
| Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.052 |
0.064 |
| ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.689 |
0.061 |
| SCl |
sulfur monochloride |
rSCl |
1.975 |
2.035 |
0.060 |
| CaH |
Calcium monohydride |
rHCa |
2.003 |
2.060 |
0.058 |
| NaLi |
lithium sodium |
rLiNa |
2.889 |
2.941 |
0.052 |
11 molecules.
