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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 MP3=FULL/6-31G(2df,p)

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H10O Methyl propyl ether rCC 1.530 1.090 -0.440
C4H10O Methyl propyl ether rCH 1.099 1.399 0.300
CH3SO2NH2 methanesulfonamide rCN 1.207 1.648 0.442
GaP Gallium monophosphide rPGa 2.450 2.198 -0.252
SiP Silicon monophosphide rSiP 2.078 1.977 -0.100
Ar2 Argon diatomic rArAr 3.758 3.897 0.139
Ar2+ Argon diatomic cation rArAr 2.320 2.431 0.111
CrH Chromium hydride rHCr 1.655 1.765 0.110
CaS Calcium sulfide rSCa 2.318 2.443 0.125
9 molecules.