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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/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 3.171 0.711
O2+ diatomic oxygen cation rOO 1.116 1.286 0.170
B2 Boron diatomic rBB 1.590 1.649 0.059
B2 Boron diatomic rBB 1.590 1.534 -0.056
4 molecules.