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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/SDD

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
BF Boron monofluoride rBF 1.267 1.354 0.087
NO Nitric oxide rNO 1.154 1.213 0.059
2 molecules.