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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

17 02 03 13 22
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
2 molecules.