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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 CID/SDD

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.255 0.267
IBr Iodine monobromide rBrI 2.469 2.689 0.220
ICl Iodine monochloride rClI 2.321 2.538 0.217
SO2 Sulfur dioxide rSO 1.432 1.573 0.141
IF Iodine monofluoride rFI 1.910 2.015 0.106
Na2 Sodium diatomic rNaNa 3.079 3.176 0.097
BF Boron monofluoride rBF 1.267 1.363 0.097
F2 Fluorine diatomic rFF 1.412 1.484 0.072
LiH Lithium Hydride rLiH 1.595 1.657 0.062
O2 Oxygen diatomic rOO 1.208 1.266 0.058
AlF3 Aluminum trifluoride rAlF 1.630 1.686 0.056
11 molecules.