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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(T)/6-31G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CaO Calcium monoxide rOCa 1.822 2.208 0.386
SO2 Sulfur dioxide rSO 1.432 1.655 0.223
Cl2 Chlorine diatomic rClCl 1.988 2.269 0.281
CaOH Calcium monohydroxide rOCa 1.976 2.105 0.129
CaF Calcium monofluoride rFCa 1.967 2.116 0.149
CaH Calcium monohydride rCaH 2.003 2.214 0.211
CaCl calcium monochloride rClCa 2.437 2.716 0.279
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
8 molecules.