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IV.D.7. (XVIII.A.2.)

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/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.385 -0.075
B2 Boron diatomic rBB 1.590 1.518 -0.072
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.097 0.067
Cl2 Chlorine diatomic rClCl 1.988 2.041 0.053
4 molecules.