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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 PBEPBE/6-311+G(3df,2pd)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.029 -0.360
NH3NH3 Ammonia Dimer rCC 1.389 1.029 -0.360
ONNO NO dimer rNN 2.236 2.041 -0.195
5 molecules.