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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 CCSD/SDD

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
SO2 Sulfur dioxide rSO 1.432 1.608 0.176
F2 Fluorine diatomic rFF 1.412 1.524 0.112
Cl2 Chlorine diatomic rClCl 1.988 2.277 0.289
IBr Iodine monobromide rBrI 2.469 2.702 0.233
ICl Iodine monochloride rClI 2.321 2.554 0.233
BF Boron monofluoride rBF 1.267 1.373 0.107
IF Iodine monofluoride rFI 1.910 2.031 0.122
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
8 molecules.