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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 ROHF/daug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
O2- oxygen diatomic anion rOO 1.350 1.282 -0.068
O2 Oxygen diatomic rOO 1.208 1.153 -0.055
2 molecules.