return to home page

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/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
O2 Oxygen diatomic rOO 1.208 1.448 0.241
Se2 Selenium diatomic rSeSe 2.166 2.401 0.235
CuH Copper monohydride rHCu 1.463 1.539 0.076
CuH Copper monohydride rHCu 1.463 1.539 0.076
NO Nitric oxide rNO 1.154 1.228 0.074
5 molecules.