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 ROHF/cc-pVTZ
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.143 |
-0.103 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.503 |
-0.087 |
| AlO |
Aluminum monoxide |
rAlO |
1.618 |
1.701 |
0.083 |
| NF2 |
Difluoroamino radical |
rNF |
1.370 |
1.307 |
-0.063 |
| O2 |
Oxygen diatomic |
rOO |
1.208 |
1.152 |
-0.055 |
| SeO |
Selenium monoxide |
rSeO |
1.639 |
1.586 |
-0.054 |
6 molecules.
