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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 ROMP2/CEP-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
O2 Oxygen diatomic rOO 1.208 1.425 0.217
Se2 Selenium diatomic rSeSe 2.166 2.371 0.205
NO Nitric oxide rNO 1.154 1.241 0.087
3 molecules.