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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-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CuH Copper monohydride rHCu 1.463 1.550 0.087
CuH Copper monohydride rHCu 1.463 1.550 0.087
Se2 Selenium diatomic rSeSe 2.166 2.228 0.062
3 molecules.