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 MP2FU/aug-cc-pVTZ
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.004 |
-0.456 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.958 |
0.257 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.375 |
-0.215 |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.062 |
-0.184 |
| AlN |
Aluminum nitride |
rNAl |
1.786 |
1.634 |
-0.152 |
| NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.416 |
-0.081 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.512 |
-0.078 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.134 |
-0.072 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.134 |
-0.072 |
| ONNO |
NO dimer |
rNN |
2.236 |
2.168 |
-0.068 |
| C2 |
Carbon diatomic |
rCC |
1.243 |
1.310 |
0.067 |
11 molecules.
