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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(TQ)/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.808 -0.781
Ar2 Argon dimer rArAr 3.758 4.194 0.436
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.023 -0.366
C2 Carbon diatomic rCC 1.243 1.327 0.084
C2 Carbon diatomic rCC 1.243 1.327 0.084
Be2 Beryllium diatomic rBeBe 2.460 2.534 0.074
Ne2+ Neon dimer cation rNeNe 1.765 1.711 -0.054
Cl2 Chlorine diatomic rClCl 1.988 2.040 0.052
9 molecules.