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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 MP4/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.017 -0.443
Be2 Beryllium diatomic rBeBe 2.460 2.567 0.107
Na2 Sodium diatomic rNaNa 3.079 3.175 0.096
Mg2 Magnesium diatomic rMgMg 3.891 3.961 0.071
AsN Arsenic mononitride rNAs 1.618 1.688 0.070
GaCl3 Gallium trichloride rClGa 2.180 2.113 -0.067
BeO beryllium oxide rBeO 1.331 1.397 0.066
B2 Boron diatomic rBB 1.590 1.527 -0.063
BeCl2 Beryllium chloride rBeCl 1.750 1.808 0.058
9 molecules.