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 QCISD(T)/6-31+G**
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| CuF |
Copper monofluoride |
rCuF |
1.745 |
1.525 |
-0.220 |
| CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.116 |
0.140 |
| CaCl |
calcium monochloride |
rClCa |
2.437 |
2.574 |
0.138 |
| CaF |
Calcuium monofluoride |
rFCa |
1.967 |
2.098 |
0.131 |
| CaH |
Calcium monohydride |
rHCa |
2.003 |
2.125 |
0.122 |
| HClO4 |
perchloric acid |
rOCl |
1.641 |
1.713 |
0.072 |
| NaLi |
lithium sodium |
rLiNa |
2.889 |
2.956 |
0.067 |
| HClO4 |
perchloric acid |
rOCl |
1.404 |
1.471 |
0.067 |
| LiBr |
Lithium Bromide |
rLiBr |
2.170 |
2.223 |
0.052 |
| HCF |
Fluoromethylene |
rCH |
1.138 |
1.086 |
-0.052 |
10 molecules.
