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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)/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.814 -0.775
Ar2 Argon dimer rArAr 3.758 4.146 0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.027 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.028 -0.361
C2 Carbon diatomic rCC 1.243 1.341 0.098
B2 Boron diatomic rBB 1.590 1.660 0.070
Cl2 Chlorine diatomic rClCl 1.988 2.057 0.069
LiCl lithium chloride rLiCl 2.021 2.083 0.063
GaAs Gallium arsenide rGaAs 2.530 2.590 0.060
LiS Lithium monosulfide rLiS 2.150 2.209 0.059
SF Monosulfur monofluoride rSF 1.599 1.658 0.059
HCNO fulminic acid rHC 1.027 1.081 0.054
SO2 Sulfur dioxide rSO 1.432 1.484 0.051
F2 Fluorine diatomic rFF 1.412 1.463 0.051
14 molecules.