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IV.D.7. (XVIII.A.2.)

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=FULL/CEP-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.404 0.325
LiH Lithium Hydride rLiH 1.595 1.659 0.064
N2 Nitrogen diatomic rNN 1.098 1.160 0.062
SO2 Sulfur dioxide rSO 1.432 1.494 0.062
O2 Oxygen diatomic rOO 1.208 1.264 0.056
C2H2 Acetylene rCC 1.203 1.257 0.054
6 molecules.