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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 B3PW91/aug-cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HNCS Isothiocyanic acid rCN 1.207 1.580 0.373
HNCS Isothiocyanic acid rCS 1.567 1.210 -0.357
CH3SO2NH2 methanesulfonamide rCN 1.207 1.706 0.499
ClFO3 Perchloryl fluoride rFCl 1.598 1.704 0.106
N2O3 Dinitrogen trioxide rNO 1.142 3.446 2.304
N2O3 Dinitrogen trioxide rNO 1.202 2.541 1.339
N2O3 Dinitrogen trioxide rNN 1.864 1.140 -0.724
N2O3 Dinitrogen trioxide rNO 1.217 1.830 0.613
GaP Gallium monophosphide rPGa 2.450 2.254 -0.196
ClOOCl Dichlorine dioxide rOO 1.426 1.315 -0.111
Ar2 Argon dimer rArAr 3.758 6.296 2.538
Mg2 Magnesium diatomic rMgMg 3.891 3.603 -0.288
12 molecules.