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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/cc-pCVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
AlN Aluminum nitride rNAl 1.786 1.851 0.065
O2 Oxygen diatomic rOO 1.208 1.154 -0.053
2 molecules.