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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
CuH Copper monohydride rHCu 1.463 1.547 0.084
Se2 Selenium diatomic rSeSe 2.166 2.228 0.062
3 molecules.