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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 MP3/cc-pCVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
ClF3 Chlorine trifluoride rFCl 1.597 1.704 0.108
ClF3 Chlorine trifluoride rFCl 1.597 1.704 0.108
Na2 Sodium diatomic rNaNa 3.079 3.172 0.093
SiP Silicon monophosphide rSiP 2.078 1.995 -0.082
Li2 Lithium diatomic rLiLi 2.673 2.728 0.055
5 molecules.