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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/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 4.446 0.556
Be2 Beryllium diatomic rBeBe 2.460 2.036 -0.424
Be2 Beryllium diatomic rBeBe 2.460 2.761 0.301
Na2 Sodium diatomic rNaNa 3.079 3.198 0.119
B2 Boron diatomic rBB 1.590 1.656 0.066
Cl2 Chlorine diatomic rClCl 1.988 2.042 0.054
SCl sulfur monochloride rSCl 1.975 2.029 0.054
7 molecules.