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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 CCD/CEP-31G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
SO2 Sulfur dioxide rSO 1.432 1.624 0.191
LiH Lithium Hydride rLiH 1.595 1.699 0.104
Cl2 Chlorine diatomic rClCl 1.988 2.245 0.257
IBr Iodine monobromide rBrI 2.469 2.676 0.207
ICl Iodine monochloride rClI 2.321 2.529 0.209
IF Iodine monofluoride rFI 1.910 2.025 0.115
Na2 Sodium diatomic rNaNa 3.079 3.484 0.405
7 molecules.