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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(T)/LANL2DZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
SO2 Sulfur dioxide rSO 1.432 1.655 0.223
F2 Fluorine diatomic rFF 1.412 1.548 0.136
Cl2 Chlorine diatomic rClCl 1.988 2.283 0.296
IBr Iodine monobromide rBrI 2.469 2.735 0.266
ICl Iodine monochloride rClI 2.321 2.556 0.235
BF Boron monofluoride rBF 1.267 1.376 0.109
IF Iodine monofluoride rFI 1.910 2.022 0.112
Na2 Sodium diatomic rNaNa 3.079 3.333 0.255
8 molecules.