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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/3-21G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.025 -0.364
He2+ helium dimer cation rHeHe 1.081 1.225 0.145
Be2 Beryllium diatomic rBeBe 2.460 2.582 0.122
CaC Calcium monocarbide rCCa 2.302 2.442 0.140
ZnCN Zinc monocyanide rCZn 1.950 1.828 -0.122
6 molecules.