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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-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.818 -0.771
Ar2 Argon dimer rArAr 3.758 3.991 0.233
C2 Carbon diatomic rCC 1.243 1.342 0.099
Cl2 Chlorine diatomic rClCl 1.988 2.065 0.077
B2 Boron diatomic rBB 1.590 1.663 0.073
GaAs Gallium arsenide rGaAs 2.530 2.601 0.071
NaS Sodium sulfide rNaS 2.489 2.558 0.069
NaCl Sodium Chloride rNaCl 2.361 2.427 0.066
LiCl lithium chloride rLiCl 2.021 2.087 0.066
LiS Lithium monosulfide rLiS 2.150 2.216 0.066
SiP Silicon monophosphide rSiP 2.078 2.142 0.065
ScF Scandium monofluoride rFSc 1.788 1.851 0.063
AlC Aluminum carbide rCAl 1.955 2.017 0.062
SF Monosulfur monofluoride rSF 1.599 1.661 0.062
SO2 Sulfur dioxide rSO 1.432 1.494 0.062
NaF sodium fluoride rNaF 1.926 1.983 0.057
GaAs Gallium arsenide rGaAs 2.530 2.584 0.054
HCNO fulminic acid rHC 1.027 1.077 0.050
18 molecules.