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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(TQ)/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.807 -0.783
C2 Carbon diatomic rCC 1.243 1.321 0.078
C2 Carbon diatomic rCC 1.243 1.320 0.078
ScF Scandium monofluoride rFSc 1.788 1.862 0.074
NaF sodium fluoride rNaF 1.926 1.994 0.068
Ar2 Argon dimer rArAr 3.758 3.817 0.059
NaCl Sodium Chloride rNaCl 2.361 2.412 0.052
7 molecules.