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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/CEP-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
O2 Oxygen diatomic rOO 1.208 1.419 0.211
Se2 Selenium diatomic rSeSe 2.166 2.371 0.205
NO Nitric oxide rNO 1.154 1.234 0.080
3 molecules.