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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 ROMP2/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2 Carbon diatomic rCC 1.243 1.329 0.086
B2 Boron diatomic rBB 1.590 1.528 -0.062
CuH Copper monohydride rHCu 1.463 1.408 -0.055
Se2 Selenium diatomic rSeSe 2.166 2.219 0.053
4 molecules.