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 MP2FC/aug-cc-pVQZ
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.463 |
-0.238 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.376 |
-0.214 |
| Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.067 |
0.177 |
| Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.177 |
0.098 |
| Ne2 |
Neon dimer |
rNeNe |
3.100 |
3.192 |
0.092 |
| NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.411 |
-0.086 |
| NaLi |
lithium sodium |
rLiNa |
2.889 |
2.973 |
0.084 |
| PS |
phosphorus sulfide |
rPS |
1.900 |
1.825 |
-0.075 |
| Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.747 |
0.074 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.516 |
-0.074 |
| NaF |
sodium fluoride |
rNaF |
1.926 |
1.999 |
0.073 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.135 |
-0.071 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.135 |
-0.071 |
| C2 |
Carbon diatomic |
rCC |
1.243 |
1.313 |
0.070 |
| CP |
Carbon monophosphide |
rCP |
1.562 |
1.507 |
-0.055 |
15 molecules.
