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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 QCISD(T)=FULL/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.774 -0.816
NaF sodium fluoride rNaF 1.926 1.737 -0.189
NaCl Sodium Chloride rNaCl 2.361 2.278 -0.082
NaS Sodium sulfide rNaS 2.489 2.415 -0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
C2 Carbon diatomic rCC 1.243 1.313 0.070
Ne2+ Neon dimer cation rNeNe 1.765 1.712 -0.053
BN boron nitride rBN 1.325 1.275 -0.050
8 molecules.