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(T)=FULL/cc-pVQZ
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| Na2+ |
sodium dimer cation |
rNaNa |
3.540 |
3.180 |
-0.360 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.953 |
0.252 |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.075 |
-0.171 |
| AlN |
Aluminum nitride |
rNAl |
1.786 |
1.658 |
-0.129 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.516 |
-0.074 |
| Ne2 |
Neon dimer |
rNeNe |
3.100 |
3.160 |
0.060 |
| BN |
boron nitride |
rBN |
1.325 |
1.266 |
-0.059 |
| LiCl- |
lithium chloride anion |
rLiCl |
2.180 |
2.121 |
-0.059 |
8 molecules.
