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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)=FULL/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.803 -0.786
Ar2 Argon dimer rArAr 3.758 4.000 0.242
Be2 Beryllium diatomic rBeBe 2.460 2.323 -0.137
C2 Carbon diatomic rCC 1.243 1.314 0.072
B2 Boron diatomic rBB 1.590 1.521 -0.069
5 molecules.