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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=FULL/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 2.234 -0.845
VO Vanadium monoxide rVO 1.589 0.759 -0.830
Be2 Beryllium diatomic rBeBe 2.460 1.999 -0.461
NaH sodium hydride rNaH 1.887 1.568 -0.319
Mg2 Magnesium diatomic rMgMg 3.891 4.111 0.220
NaF sodium fluoride rNaF 1.926 1.737 -0.188
Be2 Beryllium diatomic rBeBe 2.460 2.604 0.144
NaCl Sodium Chloride rNaCl 2.361 2.278 -0.082
B2 Boron diatomic rBB 1.590 1.511 -0.079
NaS Sodium sulfide rNaS 2.489 2.414 -0.075
Ar2 Argon dimer rArAr 3.758 3.825 0.067
C2 Carbon diatomic rCC 1.243 1.303 0.061
GaO Gallium monoxide rOGa 1.743 1.683 -0.060
Ne2+ Neon dimer cation rNeNe 1.765 1.707 -0.058
GaH Gallium monohydride rHGa 1.663 1.606 -0.057
BN boron nitride rBN 1.325 1.269 -0.056
16 molecules.