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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)=FULL/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.807 -0.782
Ar2 Argon dimer rArAr 3.758 3.972 0.214
C2 Carbon diatomic rCC 1.243 1.341 0.098
Cl2 Chlorine diatomic rClCl 1.988 2.065 0.077
B2 Boron diatomic rBB 1.590 1.661 0.071
GaAs Gallium arsenide rGaAs 2.530 2.594 0.064
SiP Silicon monophosphide rSiP 2.078 2.139 0.061
SF Monosulfur monofluoride rSF 1.599 1.658 0.059
AlC Aluminum carbide rCAl 1.955 2.012 0.057
NaS Sodium sulfide rNaS 2.489 2.543 0.054
NaCl Sodium Chloride rNaCl 2.361 2.411 0.050
11 molecules.