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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 ROHF/CEP-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CuH Copper monohydride rHCu 1.463 1.547 0.084
Se2 Selenium diatomic rSeSe 2.166 2.228 0.062
2 molecules.