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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 QCISD(TQ)/STO-3G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
SO2 Sulfur dioxide rSO 1.432 1.680 0.248
NO Nitric oxide rNO 1.154 1.268 0.115
Na2 Sodium diatomic rNaNa 3.079 2.381 -0.698
3 molecules.