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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 PBE1PBE/cc-pCVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
ClF3 Chlorine trifluoride rFCl 1.597 1.716 0.119
ClF3 Chlorine trifluoride rFCl 1.597 1.716 0.119
Li2 Lithium diatomic rLiLi 2.673 2.727 0.054
3 molecules.