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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 B3PW91/CEP-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.369 0.290
Cl2 Chlorine diatomic rClCl 1.988 2.184 0.197
SO2 Sulfur dioxide rSO 1.432 1.621 0.189
IBr Iodine monobromide rBrI 2.469 2.609 0.140
LiH Lithium Hydride rLiH 1.595 1.669 0.074
BF Boron monofluoride rBF 1.267 1.336 0.069
AlF3 Aluminum trifluoride rAlF 1.630 1.697 0.067
O2 Oxygen diatomic rOO 1.208 1.267 0.059
NO Nitric oxide rNO 1.154 1.206 0.053
9 molecules.