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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/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.556 0.096
B2 Boron diatomic rBB 1.590 1.522 -0.068
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.080 0.050
3 molecules.