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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 CCSD/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.481 2.021
VO Vanadium monoxide rVO 1.589 0.767 -0.823
Mg2 Magnesium diatomic rMgMg 3.891 4.444 0.554
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
Ar2 Argon dimer rArAr 3.758 3.884 0.126
Na2 Sodium diatomic rNaNa 3.079 3.177 0.099
GaCl3 Gallium trichloride rClGa 2.180 2.099 -0.081
ScF Scandium monofluoride rFSc 1.788 1.867 0.079
B2 Boron diatomic rBB 1.590 1.518 -0.072
C2 Carbon diatomic rCC 1.243 1.307 0.065
NaF sodium fluoride rNaF 1.926 1.990 0.064
Ne2+ Neon dimer cation rNeNe 1.765 1.708 -0.057
BN boron nitride rBN 1.325 1.273 -0.052
13 molecules.