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IV.D.7. (XVIII.A.2.)

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)=FULL/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 1.954 -1.125
Be2 Beryllium diatomic rBeBe 2.460 2.001 -0.459
NaH sodium hydride rNaH 1.887 1.565 -0.321
Mg2 Magnesium diatomic rMgMg 3.891 3.798 -0.093
B2 Boron diatomic rBB 1.590 1.516 -0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
CO Carbon monoxide rCO 1.128 1.202 0.074
GaO Gallium monoxide rOGa 1.743 1.680 -0.063
BN boron nitride rBN 1.325 1.266 -0.059
GaH Gallium monohydride rHGa 1.663 1.606 -0.057
Ne2+ Neon dimer cation rNeNe 1.765 1.712 -0.053
Li2 Lithium diatomic rLiLi 2.673 2.623 -0.050
12 molecules.