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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 CID/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.259 0.271
IBr Iodine monobromide rBrI 2.469 2.717 0.248
Na2 Sodium diatomic rNaNa 3.079 3.318 0.239
SO2 Sulfur dioxide rSO 1.432 1.591 0.159
BF Boron monofluoride rBF 1.267 1.363 0.097
F2 Fluorine diatomic rFF 1.412 1.485 0.073
LiH Lithium Hydride rLiH 1.595 1.661 0.066
O2 Oxygen diatomic rOO 1.208 1.266 0.059
AlF3 Aluminum trifluoride rAlF 1.630 1.688 0.058
BF3 Borane, trifluoro- rBF 1.307 1.357 0.050
10 molecules.