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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 ROMP2/SDD

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 2.362 0.196
NO Nitric oxide rNO 1.154 1.228 0.074
3 molecules.