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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)=FULL/CEP-31G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
SO2 Sulfur dioxide rSO 1.432 1.676 0.244
LiH Lithium Hydride rLiH 1.595 1.704 0.110
F2 Fluorine diatomic rFF 1.412 1.535 0.123
Cl2 Chlorine diatomic rClCl 1.988 2.258 0.270
IBr Iodine monobromide rBrI 2.469 2.686 0.217
ICl Iodine monochloride rClI 2.321 2.542 0.221
IF Iodine monofluoride rFI 1.910 2.041 0.131
Na2 Sodium diatomic rNaNa 3.079 3.503 0.424
8 molecules.