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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(T)/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.762 -0.827
Be2 Beryllium diatomic rBeBe 2.460 2.021 -0.439
Na2 Sodium diatomic rNaNa 3.079 3.177 0.099
Mg2 Magnesium diatomic rMgMg 3.891 3.977 0.087
SiP Silicon monophosphide rSiP 2.078 1.997 -0.080
ScF Scandium monofluoride rFSc 1.788 1.867 0.079
CO Carbon monoxide rCO 1.128 1.205 0.077
C2 Carbon diatomic rCC 1.243 1.315 0.073
C2 Carbon diatomic rCC 1.243 1.315 0.073
NaF sodium fluoride rNaF 1.926 1.997 0.071
B2 Boron diatomic rBB 1.590 1.523 -0.068
B2 Boron diatomic rBB 1.590 1.523 -0.067
NaLi lithium sodium rLiNa 2.889 2.949 0.060
BN boron nitride rBN 1.325 1.270 -0.055
Ne2+ Neon dimer cation rNeNe 1.765 1.712 -0.053
GaO Gallium monoxide rOGa 1.743 1.692 -0.051
16 molecules.