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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 QCISD/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.523 2.063
Mg2 Magnesium diatomic rMgMg 3.891 4.524 0.633
Be2 Beryllium diatomic rBeBe 2.460 2.027 -0.433
Na2 Sodium diatomic rNaNa 3.079 3.178 0.099
CO Carbon monoxide rCO 1.128 1.207 0.079
BN boron nitride rBN 1.325 1.253 -0.072
GaCl3 Gallium trichloride rClGa 2.180 2.113 -0.068
B2 Boron diatomic rBB 1.590 1.524 -0.066
BeCl2 Beryllium chloride rBeCl 1.750 1.806 0.056
9 molecules.