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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 CCSD(T)/cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H10O Methyl propyl ether rCC 1.530 1.108 -0.422
C4H10O Methyl propyl ether rCH 1.099 1.414 0.315
CaO Calcium monoxide rOCa 1.822 1.968 0.146
CH3SO2NH2 methanesulfonamide rCN 1.207 1.715 0.508
H2SO4 Sulfuric acid rOH 0.970 2.837 1.867
GaP Gallium monophosphide rPGa 2.450 2.276 -0.174
Ne2 Neon diatomic rNeNe 3.100 2.746 -0.354
ClOOCl Dichlorine dioxide rOCl 1.704 1.837 0.133
Ar2 Argon diatomic rArAr 3.758 4.147 0.389
Ar2+ Argon diatomic cation rArAr 2.320 2.506 0.186
KrF2 Krypton difluoride rFKr 1.875 2.013 0.138
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.314 0.274
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.110 -0.130
HSSSH trisulfane rHS 1.344 2.108 0.765
Be2 Beryllium diatomic rBeBe 2.460 2.635 0.175
S4 Sulfur tetramer rSS 2.155 2.647 0.492
AlP Aluminum monophosphide rAlP 2.400 2.265 -0.135
Na2 Sodium diatomic rNaNa 3.079 3.205 0.126
Mg2 Magnesium diatomic rMgMg 3.891 4.945 1.055
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.715 0.112
20 molecules.