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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 MP3/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.183 0.104
O2 Oxygen diatomic rOO 1.208 1.300 0.092
LiH Lithium Hydride rLiH 1.595 1.660 0.065
F2 Fluorine diatomic rFF 1.412 1.467 0.055
4 molecules.