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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 CCSD=FULL/STO-3G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
SO2 Sulfur dioxide rSO 1.432 1.639 0.207
Cl2 Chlorine diatomic rClCl 1.988 2.130 0.142
NO Nitric oxide rNO 1.154 1.255 0.101
Na2 Sodium diatomic rNaNa 3.079 2.366 -0.713
4 molecules.