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 MP2FU/cc-pVQZ
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.396 |
-0.305 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.369 |
-0.221 |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.055 |
-0.191 |
| NaH |
sodium hydride |
rNaH |
1.887 |
1.766 |
-0.120 |
| Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.965 |
-0.114 |
| NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.410 |
-0.087 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.510 |
-0.080 |
| Ne2 |
Neon dimer |
rNeNe |
3.100 |
3.178 |
0.078 |
| PS |
phosphorus sulfide |
rPS |
1.900 |
1.825 |
-0.075 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.132 |
-0.074 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.132 |
-0.074 |
| C2 |
Carbon diatomic |
rCC |
1.243 |
1.309 |
0.066 |
| CP |
Carbon monophosphide |
rCP |
1.562 |
1.502 |
-0.060 |
| NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.554 |
-0.057 |
| LiCl- |
lithium chloride anion |
rLiCl |
2.180 |
2.125 |
-0.055 |
| SiN |
Silicon nitride |
rSiN |
1.575 |
1.521 |
-0.054 |
| NaLi |
lithium sodium |
rLiNa |
2.889 |
2.837 |
-0.052 |
| CN |
Cyano radical |
rCN |
1.172 |
1.121 |
-0.050 |
18 molecules.
