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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 MP3=FULL/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 4.435 0.545
Be2 Beryllium diatomic rBeBe 2.460 2.032 -0.428
Be2 Beryllium diatomic rBeBe 2.460 2.733 0.273
B2 Boron diatomic rBB 1.590 1.655 0.065
Cl2 Chlorine diatomic rClCl 1.988 2.042 0.054
5 molecules.