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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 MP4=FULL/STO-3G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CO2 Carbon dioxide rCO 1.162 1.266 0.104
CO Carbon monoxide rCO 1.128 1.234 0.105
SO2 Sulfur dioxide rSO 1.432 1.628 0.196
Cl2 Chlorine diatomic rClCl 1.988 2.123 0.135
Na2 Sodium diatomic rNaNa 3.079 6.007 2.928
5 molecules.