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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/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.550 2.090
Mg2 Magnesium diatomic rMgMg 3.891 4.447 0.557
Be2 Beryllium diatomic rBeBe 2.460 2.018 -0.442
Na2 Sodium diatomic rNaNa 3.079 3.177 0.098
GaCl3 Gallium trichloride rClGa 2.180 2.101 -0.080
B2 Boron diatomic rBB 1.590 1.518 -0.072
Ne2+ Neon dimer cation rNeNe 1.765 1.709 -0.056
BN boron nitride rBN 1.325 1.273 -0.052
CaH Calcium monohydride rHCa 2.003 2.053 0.050
9 molecules.