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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/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.550 2.090
VO Vanadium monoxide rVO 1.589 0.766 -0.823
Mg2 Magnesium diatomic rMgMg 3.891 4.447 0.557
Be2 Beryllium diatomic rBeBe 2.460 2.018 -0.442
NH3NH3 Ammonia Dimer rCC 1.394 0.999 -0.395
NH3NH3 Ammonia Dimer rCC 1.389 1.004 -0.385
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
Ar2 Argon dimer rArAr 3.758 4.024 0.266
Na2 Sodium diatomic rNaNa 3.079 3.177 0.098
GaCl3 Gallium trichloride rClGa 2.180 2.101 -0.080
ScF Scandium monofluoride rFSc 1.788 1.864 0.076
B2 Boron diatomic rBB 1.590 1.518 -0.072
C2 Carbon diatomic rCC 1.243 1.307 0.065
NaF sodium fluoride rNaF 1.926 1.987 0.061
Ne2+ Neon dimer cation rNeNe 1.765 1.709 -0.056
BN boron nitride rBN 1.325 1.273 -0.052
CaH Calcium monohydride rHCa 2.003 2.053 0.050
18 molecules.