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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 CCSD(T)=FULL/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.762 -0.827
Be2 Beryllium diatomic rBeBe 2.460 2.010 -0.450
Be2 Beryllium diatomic rBeBe 2.460 2.010 -0.450
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
Mg2 Magnesium diatomic rMgMg 3.891 3.697 -0.194
Be2 Beryllium diatomic rBeBe 2.460 2.343 -0.117
CO Carbon monoxide rCO 1.128 1.204 0.076
GaCl3 Gallium trichloride rClGa 2.180 2.106 -0.075
B2 Boron diatomic rBB 1.590 1.518 -0.072
C2 Carbon diatomic rCC 1.243 1.312 0.070
BN boron nitride rBN 1.325 1.267 -0.058
Ne2 Neon dimer rNeNe 3.100 3.048 -0.052
Ne2+ Neon dimer cation rNeNe 1.765 1.713 -0.052
BeCl2 Beryllium chloride rBeCl 1.750 1.800 0.050
17 molecules.