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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 PBEPBEultrafine/cc-pV(D+d)Z

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
ClF3 Chlorine trifluoride rFCl 1.597 1.681 0.085
ClF3 Chlorine trifluoride rFCl 1.597 1.681 0.085
2 molecules.