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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 B3LYPultrafine/SDD

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.230 0.242
ICl Iodine monochloride rClI 2.321 2.516 0.195
IBr Iodine monobromide rBrI 2.469 2.645 0.176
SO2 Sulfur dioxide rSO 1.432 1.594 0.162
IF Iodine monofluoride rFI 1.910 2.022 0.112
BF Boron monofluoride rBF 1.267 1.346 0.079
O2 Oxygen diatomic rOO 1.208 1.268 0.061
AlF3 Aluminum trifluoride rAlF 1.630 1.687 0.057
8 molecules.