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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 ROMP2/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CaCl calcium monochloride rClCa 2.437 2.523 0.086
C2 Carbon diatomic rCC 1.243 1.324 0.081
CuH Copper monohydride rHCu 1.463 1.381 -0.081
B2 Boron diatomic rBB 1.590 1.522 -0.068
4 molecules.