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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 CCD/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 4.399 0.508
Na2 Sodium diatomic rNaNa 3.079 3.177 0.098
2 molecules.