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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 B2PLYP=FULL/cc-pV(D+d)Z

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
FSN Thiazyl fluoride rFS 1.643 1.704 0.061
ClF3 Chlorine trifluoride rFCl 1.597 1.648 0.052
ClF3 Chlorine trifluoride rFCl 1.597 1.648 0.052
3 molecules.