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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-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 1.992 -0.468
Mg2 Magnesium diatomic rMgMg 3.891 3.759 -0.132
B2 Boron diatomic rBB 1.590 1.514 -0.076
BN boron nitride rBN 1.325 1.262 -0.063
Be2 Beryllium diatomic rBeBe 2.460 2.401 -0.059
5 molecules.