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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 MP2/cc-pCVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.017 -0.443
ClF3 Chlorine trifluoride rFCl 1.597 1.729 0.133
ClF3 Chlorine trifluoride rFCl 1.597 1.729 0.133
Na2 Sodium diatomic rNaNa 3.079 3.178 0.099
SiP Silicon monophosphide rSiP 2.078 1.990 -0.088
Li2 Lithium diatomic rLiLi 2.673 2.748 0.075
C2 Carbon diatomic rCC 1.243 1.315 0.073
C2 Carbon diatomic rCC 1.243 1.315 0.073
ONNO NO dimer rNN 2.236 2.181 -0.055
9 molecules.