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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 PBEPBEultrafine/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.231 0.243
Na2 Sodium diatomic rNaNa 3.079 3.289 0.210
IBr Iodine monobromide rBrI 2.469 2.676 0.207
SO2 Sulfur dioxide rSO 1.432 1.636 0.204
BF Boron monofluoride rBF 1.267 1.358 0.092
O2 Oxygen diatomic rOO 1.208 1.287 0.080
AlF3 Aluminum trifluoride rAlF 1.630 1.702 0.072
F2 Fluorine diatomic rFF 1.412 1.478 0.066
NO Nitric oxide rNO 1.154 1.214 0.060
BF3 Borane, trifluoro- rBF 1.307 1.363 0.056
CO Carbon monoxide rCO 1.128 1.179 0.051
11 molecules.