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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/CEP-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
BF Boron monofluoride rBF 1.267 1.342 0.075
NO Nitric oxide rNO 1.154 1.222 0.068
2 molecules.