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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/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CuH Copper monohydride rHCu 1.463 1.576 0.113
CuH Copper monohydride rHCu 1.463 1.576 0.113
Se2 Selenium diatomic rSeSe 2.166 2.264 0.098
3 molecules.