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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-pCVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
ClF3 Chlorine trifluoride rFCl 1.597 1.704 0.107
ClF3 Chlorine trifluoride rFCl 1.597 1.704 0.107
Na2 Sodium diatomic rNaNa 3.079 3.178 0.099
SiP Silicon monophosphide rSiP 2.078 2.000 -0.077
FNO Nitrosyl fluoride rNF 1.512 1.454 -0.058
5 molecules.