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 CCSD/cc-pVDZ
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| Ne2 |
Neon dimer |
rNeNe |
3.100 |
2.754 |
-0.346 |
| NaLi |
lithium sodium |
rLiNa |
2.889 |
2.968 |
0.079 |
| BrO |
Bromine monoxide |
rOBr |
1.718 |
1.787 |
0.070 |
| SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.596 |
0.066 |
| SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.653 |
0.062 |
| AlN |
Aluminum nitride |
rNAl |
1.786 |
1.845 |
0.058 |
| AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.182 |
0.051 |
7 molecules.
