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 PBEPBE/aug-cc-pVDZ
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
3.086 |
0.385 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.391 |
-0.199 |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.084 |
-0.162 |
| SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.640 |
0.110 |
| BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.782 |
0.093 |
| AlN |
Aluminum nitride |
rNAl |
1.786 |
1.704 |
-0.083 |
| SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.672 |
0.082 |
| AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.210 |
0.080 |
| BrF3 |
Bromine trifluoride |
rFBr |
1.721 |
1.796 |
0.075 |
| PF |
phosphorus monofluoride |
rPF |
1.593 |
1.664 |
0.072 |
| BrF5 |
bromine pentafluoride |
rFBr |
1.774 |
1.838 |
0.064 |
| SO |
Sulfur monoxide |
rSO |
1.481 |
1.545 |
0.064 |
| SO2F2 |
Sulfuryl fluoride |
rOS |
1.405 |
1.468 |
0.063 |
| AsF |
Arsenic monofluoride |
rFAs |
1.736 |
1.796 |
0.060 |
| BrF3 |
Bromine trifluoride |
rFBr |
1.810 |
1.869 |
0.059 |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.304 |
0.058 |
| S2 |
Sulfur diatomic |
rSS |
1.889 |
1.944 |
0.055 |
| BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.187 |
0.051 |
18 molecules.
