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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/CEP-31G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
SO2 Sulfur dioxide rSO 1.432 1.619 0.187
Cl2 Chlorine diatomic rClCl 1.988 2.235 0.247
Na2 Sodium diatomic rNaNa 3.079 3.452 0.373
3 molecules.