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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 PBE1PBE/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
N2 Nitrogen diatomic rNN 1.213 1.089 -0.124
N2 Nitrogen diatomic rNN 1.213 1.089 -0.124
2 molecules.